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 3equ_1_B DATA FIRST_RESID 65 DATA SEQUENCE IVRTQALPAT RGTVSDRNGA VLALSAPXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXE DATA SEQUENCE LKRHYPXGNL FAHVIGFTDI DGKGQEGLEL SLEDSLYGED GAEVVLRDXX DATA SEQUENCE XNIVDSLDSP RNKAPQNGKD IILSLDQRIQ TLAYEELNKA VEYHQAKAGT DATA SEQUENCE VVVLDARTGE ILALANTPAY DPNRPGRADS EQRRNRAVTD XIEPGSAIKP DATA SEQUENCE FVIAKALDAG KTDLNERLNT QPYKIGPSPV RDTHVYPSLD VRGIXQKSSN DATA SEQUENCE VGTSKLSARF GAEEXYDFYH ELGIGVRXHS GFPGETAGLL RNWRRWRPIE DATA SEQUENCE QATXSFGYGL QLSLLQLARA YTALTHDGVL LPLSFEKQAV APQGKRIFKE DATA SEQUENCE XTAREVRNLX VSVTEPGGTG TAGAVDGFDV GAKTGTARKX XXXXXXXNKH DATA SEQUENCE VATFIGFAPA KNPRVIVAVT IDEPTAHGYY GGVVAGPPFK KIXGGSLNIL DATA SEQUENCE GISPTKPLT 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 65 I HA 0.000 nan 4.170 nan 0.000 0.288 65 I C 0.000 176.119 176.117 0.003 0.000 1.063 65 I CA 0.000 61.302 61.300 0.003 0.000 1.566 65 I CB 0.000 38.002 38.000 0.003 0.000 1.214 66 V N 4.676 124.592 119.914 0.003 0.000 2.439 66 V HA 0.611 4.731 4.120 -0.000 0.000 0.282 66 V C 0.221 176.317 176.094 0.004 0.000 1.039 66 V CA -0.264 62.038 62.300 0.004 0.000 0.913 66 V CB 1.748 33.573 31.823 0.004 0.000 0.983 66 V HN 0.561 nan 8.190 nan 0.000 0.460 67 R N 1.764 122.266 120.500 0.005 0.000 2.698 67 R HA 0.583 4.923 4.340 -0.000 0.000 0.275 67 R C -0.894 175.410 176.300 0.007 0.000 1.001 67 R CA -0.588 55.515 56.100 0.006 0.000 0.896 67 R CB 2.295 32.599 30.300 0.006 0.000 1.218 67 R HN 0.698 nan 8.270 nan 0.000 0.462 68 T N 2.625 117.184 114.554 0.008 0.000 2.771 68 T HA 0.265 4.615 4.350 -0.000 0.000 0.291 68 T C -0.510 174.196 174.700 0.010 0.000 0.954 68 T CA -0.416 61.690 62.100 0.009 0.000 1.045 68 T CB 1.030 69.904 68.868 0.010 0.000 0.917 68 T HN 0.329 nan 8.240 nan 0.000 0.484 69 Q N 1.561 121.367 119.800 0.010 0.000 2.293 69 Q HA 0.626 4.966 4.340 -0.000 0.000 0.261 69 Q C -0.383 175.625 176.000 0.013 0.000 0.960 69 Q CA -0.781 55.028 55.803 0.011 0.000 0.882 69 Q CB 1.853 30.596 28.738 0.008 0.000 1.275 69 Q HN 0.827 nan 8.270 nan 0.000 0.445 70 A N 3.361 126.192 122.820 0.017 0.000 2.440 70 A HA 0.347 4.667 4.320 -0.000 0.000 0.251 70 A C -0.556 177.036 177.584 0.015 0.000 1.089 70 A CA -0.132 51.918 52.037 0.021 0.000 0.779 70 A CB 0.116 19.135 19.000 0.031 0.000 1.022 70 A HN 0.746 nan 8.150 nan 0.000 0.492 71 L N 5.183 126.413 121.223 0.013 0.000 2.356 71 L HA 0.315 4.655 4.340 -0.000 0.000 0.264 71 L C -2.136 174.732 176.870 -0.004 0.000 1.029 71 L CA -1.864 52.977 54.840 0.002 0.000 0.897 71 L CB 1.569 43.628 42.059 0.000 0.000 1.256 71 L HN 0.508 nan 8.230 nan 0.000 0.444 72 P HA 0.077 nan 4.420 nan 0.000 0.268 72 P C -0.234 177.020 177.300 -0.077 0.000 1.204 72 P CA -0.144 62.933 63.100 -0.037 0.000 0.768 72 P CB 1.101 32.779 31.700 -0.038 0.000 0.842 73 A N 3.601 126.345 122.820 -0.127 0.000 2.386 73 A HA 0.332 4.652 4.320 -0.000 0.000 0.248 73 A C 0.390 177.854 177.584 -0.200 0.000 1.082 73 A CA 0.085 52.028 52.037 -0.156 0.000 0.789 73 A CB -0.419 18.472 19.000 -0.182 0.000 1.025 73 A HN 0.508 nan 8.150 nan 0.000 0.490 74 T N 2.338 116.806 114.554 -0.142 0.000 2.780 74 T HA 0.294 4.644 4.350 -0.000 0.000 0.294 74 T C 0.578 175.191 174.700 -0.145 0.000 0.949 74 T CA -0.140 61.883 62.100 -0.128 0.000 1.074 74 T CB 0.201 69.021 68.868 -0.080 0.000 0.910 74 T HN 0.654 nan 8.240 nan 0.000 0.501 75 R N 2.148 122.553 120.500 -0.158 0.000 2.623 75 R HA 0.308 4.648 4.340 -0.000 0.000 0.271 75 R C 0.967 177.230 176.300 -0.063 0.000 1.043 75 R CA -0.178 55.847 56.100 -0.124 0.000 1.083 75 R CB 0.186 30.431 30.300 -0.091 0.000 0.974 75 R HN 0.817 nan 8.270 nan 0.000 0.436 76 G N 2.104 110.884 108.800 -0.032 0.000 2.559 76 G HA2 0.008 3.968 3.960 -0.000 0.000 0.235 76 G HA3 0.008 3.968 3.960 -0.000 0.000 0.235 76 G C -0.525 174.369 174.900 -0.010 0.000 1.266 76 G CA -0.342 44.750 45.100 -0.013 0.000 0.847 76 G HN 0.590 nan 8.290 nan 0.000 0.583 77 T N 0.041 114.588 114.554 -0.011 0.000 2.909 77 T HA 0.425 4.775 4.350 -0.000 0.000 0.289 77 T C 0.131 174.830 174.700 -0.003 0.000 1.005 77 T CA -0.209 61.883 62.100 -0.013 0.000 1.084 77 T CB 1.535 70.391 68.868 -0.019 0.000 0.975 77 T HN 0.301 nan 8.240 nan 0.000 0.509 78 V N 3.091 123.001 119.914 -0.006 0.000 2.487 78 V HA 0.664 4.784 4.120 -0.000 0.000 0.298 78 V C 0.013 176.076 176.094 -0.053 0.000 1.028 78 V CA -0.792 61.501 62.300 -0.012 0.000 0.860 78 V CB 1.564 33.392 31.823 0.008 0.000 0.991 78 V HN 1.098 nan 8.190 nan 0.000 0.427 79 S N 1.953 117.617 115.700 -0.061 0.000 2.667 79 S HA 0.686 5.156 4.470 -0.000 0.000 0.292 79 S C -0.813 173.718 174.600 -0.114 0.000 1.126 79 S CA -0.888 57.256 58.200 -0.092 0.000 0.881 79 S CB 2.164 65.332 63.200 -0.053 0.000 1.132 79 S HN 0.799 nan 8.310 nan 0.000 0.492 80 D N -0.244 120.077 120.400 -0.130 0.000 2.414 80 D HA 0.131 4.771 4.640 -0.000 0.000 0.251 80 D C 1.340 177.630 176.300 -0.017 0.000 1.252 80 D CA -0.715 53.234 54.000 -0.085 0.000 0.999 80 D CB 0.415 41.179 40.800 -0.060 0.000 1.093 80 D HN 0.761 nan 8.370 nan 0.000 0.515 81 R N 0.005 120.516 120.500 0.019 0.000 2.241 81 R HA -0.070 4.270 4.340 -0.000 0.000 0.224 81 R C 0.410 176.717 176.300 0.013 0.000 1.101 81 R CA 1.286 57.398 56.100 0.020 0.000 0.995 81 R CB -0.731 29.589 30.300 0.033 0.000 0.870 81 R HN 0.391 nan 8.270 nan 0.000 0.463 82 N N -0.531 118.178 118.700 0.014 0.000 2.204 82 N HA 0.194 4.934 4.740 -0.000 0.000 0.219 82 N C 0.247 175.759 175.510 0.004 0.000 1.151 82 N CA 0.286 53.343 53.050 0.012 0.000 0.867 82 N CB 1.666 40.165 38.487 0.020 0.000 1.043 82 N HN 0.445 nan 8.380 nan 0.000 0.516 83 G N 0.287 109.084 108.800 -0.005 0.000 2.213 83 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.226 83 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.226 83 G C 0.302 175.193 174.900 -0.015 0.000 0.992 83 G CA -0.177 44.917 45.100 -0.010 0.000 0.632 83 G HN 0.480 nan 8.290 nan 0.000 0.511 84 A N 0.838 123.649 122.820 -0.015 0.000 2.522 84 A HA 0.550 4.870 4.320 -0.000 0.000 0.256 84 A C 0.851 178.405 177.584 -0.049 0.000 1.086 84 A CA 0.621 52.648 52.037 -0.018 0.000 0.763 84 A CB 0.400 19.400 19.000 0.000 0.000 1.024 84 A HN 1.230 nan 8.150 nan 0.000 0.502 85 V N 4.711 124.605 119.914 -0.033 0.000 2.508 85 V HA 0.083 4.203 4.120 -0.000 0.000 0.281 85 V C 1.094 177.153 176.094 -0.057 0.000 1.041 85 V CA 0.392 62.668 62.300 -0.040 0.000 1.016 85 V CB 0.628 32.443 31.823 -0.013 0.000 0.984 85 V HN 0.860 nan 8.190 nan 0.000 0.478 86 L N 3.564 124.733 121.223 -0.091 0.000 2.685 86 L HA 0.599 4.939 4.340 -0.000 0.000 0.235 86 L C 0.761 177.655 176.870 0.041 0.000 1.070 86 L CA 0.463 55.239 54.840 -0.107 0.000 0.888 86 L CB 0.325 42.172 42.059 -0.354 0.000 1.203 86 L HN 0.704 nan 8.230 nan 0.000 0.499 87 A N 1.375 124.203 122.820 0.014 0.000 2.488 87 A HA 0.749 5.069 4.320 -0.000 0.000 0.295 87 A C -1.234 176.311 177.584 -0.066 0.000 1.045 87 A CA -0.408 51.614 52.037 -0.025 0.000 0.703 87 A CB 1.720 20.801 19.000 0.134 0.000 1.271 87 A HN 0.156 nan 8.150 nan 0.000 0.400 88 L N -0.694 120.459 121.223 -0.118 0.000 2.540 88 L HA 0.921 5.261 4.340 -0.000 0.000 0.256 88 L C -0.870 175.945 176.870 -0.090 0.000 1.001 88 L CA -0.590 54.207 54.840 -0.072 0.000 0.843 88 L CB 2.164 44.203 42.059 -0.034 0.000 1.436 88 L HN 0.376 nan 8.230 nan 0.000 0.410 89 S N 1.385 117.044 115.700 -0.069 0.000 2.429 89 S HA 0.822 5.292 4.470 -0.000 0.000 0.302 89 S C -0.098 174.469 174.600 -0.055 0.000 1.115 89 S CA -0.340 57.821 58.200 -0.065 0.000 1.095 89 S CB 1.341 64.501 63.200 -0.067 0.000 0.987 89 S HN 0.893 nan 8.310 nan 0.000 0.474 90 A N 5.424 128.212 122.820 -0.053 0.000 2.317 90 A HA 0.815 5.135 4.320 -0.000 0.000 0.327 90 A C -2.302 175.251 177.584 -0.053 0.000 1.178 90 A CA -2.021 49.980 52.037 -0.060 0.000 0.817 90 A CB 0.234 19.180 19.000 -0.089 0.000 1.189 90 A HN 0.507 nan 8.150 nan 0.000 0.489 165 L N 2.084 123.293 121.223 -0.024 0.000 2.700 165 L HA 0.028 4.368 4.340 -0.000 0.000 0.276 165 L C 0.219 177.077 176.870 -0.020 0.000 1.200 165 L CA 1.258 56.080 54.840 -0.030 0.000 0.951 165 L CB -1.071 40.963 42.059 -0.042 0.000 1.226 165 L HN 0.417 nan 8.230 nan 0.000 0.489 166 K N 3.360 123.745 120.400 -0.024 0.000 2.270 166 K HA 0.431 4.751 4.320 -0.000 0.000 0.255 166 K C -0.348 176.235 176.600 -0.029 0.000 0.936 166 K CA -1.109 55.171 56.287 -0.012 0.000 0.809 166 K CB 1.567 34.064 32.500 -0.005 0.000 1.131 166 K HN 0.319 nan 8.250 nan 0.000 0.427 167 R N 2.348 122.826 120.500 -0.037 0.000 2.267 167 R HA 0.139 4.478 4.340 -0.000 0.000 0.319 167 R C -1.365 174.798 176.300 -0.227 0.000 1.067 167 R CA 0.100 56.117 56.100 -0.138 0.000 0.936 167 R CB 0.056 30.292 30.300 -0.108 0.000 1.006 167 R HN 0.608 nan 8.270 nan 0.000 0.452 168 H N 2.695 121.501 119.070 -0.440 0.000 2.538 168 H HA 0.368 4.924 4.556 -0.000 0.000 0.353 168 H C -1.436 173.543 175.328 -0.582 0.000 1.109 168 H CA -0.622 55.194 56.048 -0.387 0.000 1.192 168 H CB 0.734 30.392 29.762 -0.174 0.000 1.555 168 H HN 0.613 nan 8.280 nan 0.000 0.518 169 Y N 5.309 125.268 120.300 -0.568 0.000 2.555 169 Y HA 0.310 4.860 4.550 -0.000 0.000 0.326 169 Y C -2.284 173.310 175.900 -0.510 0.000 0.984 169 Y CA -2.340 55.535 58.100 -0.374 0.000 1.298 169 Y CB 0.853 39.198 38.460 -0.192 0.000 1.094 169 Y HN 0.614 nan 8.280 nan 0.000 0.500 173 N N 0.102 118.691 118.700 -0.185 0.000 2.132 173 N HA -0.115 4.625 4.740 -0.000 0.000 0.191 173 N C 2.193 177.558 175.510 -0.242 0.000 1.015 173 N CA 1.283 54.197 53.050 -0.227 0.000 0.864 173 N CB -0.352 38.061 38.487 -0.123 0.000 1.006 173 N HN 0.293 nan 8.380 nan 0.000 0.430 174 L N -0.306 120.745 121.223 -0.286 0.000 2.010 174 L HA -0.141 4.199 4.340 -0.000 0.000 0.219 174 L C 0.835 177.456 176.870 -0.414 0.000 1.077 174 L CA 1.766 56.357 54.840 -0.416 0.000 0.773 174 L CB -0.590 41.267 42.059 -0.337 0.000 0.892 174 L HN 0.152 nan 8.230 nan 0.000 0.436 175 F N -1.247 118.621 119.950 -0.136 0.000 2.750 175 F HA 0.384 4.911 4.527 -0.000 0.000 0.297 175 F C 1.732 177.420 175.800 -0.186 0.000 1.138 175 F CA 0.196 58.140 58.000 -0.093 0.000 1.346 175 F CB -0.744 38.228 39.000 -0.047 0.000 0.965 175 F HN 0.081 nan 8.300 nan 0.000 0.514 176 A N 0.312 123.001 122.820 -0.220 0.000 1.881 176 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 176 A C 1.821 179.191 177.584 -0.357 0.000 1.215 176 A CA 2.606 54.310 52.037 -0.555 0.000 0.648 176 A CB -0.972 17.441 19.000 -0.979 0.000 0.832 176 A HN 0.545 nan 8.150 nan 0.000 0.455 177 H N -1.880 117.180 119.070 -0.018 0.000 2.372 177 H HA 0.055 4.611 4.556 -0.000 0.000 0.301 177 H C 2.108 177.462 175.328 0.042 0.000 1.065 177 H CA 1.005 57.089 56.048 0.059 0.000 1.364 177 H CB -0.086 29.692 29.762 0.027 0.000 1.406 177 H HN 0.242 nan 8.280 nan 0.000 0.521 178 V N 0.818 120.836 119.914 0.174 0.000 2.255 178 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 178 V C 2.169 178.389 176.094 0.210 0.000 1.051 178 V CA 1.995 64.432 62.300 0.229 0.000 1.018 178 V CB -0.345 31.676 31.823 0.331 0.000 0.641 178 V HN 0.396 nan 8.190 nan 0.000 0.445 179 I N -1.324 119.324 120.570 0.130 0.000 2.585 179 I HA 0.255 4.425 4.170 -0.000 0.000 0.254 179 I C 1.598 177.723 176.117 0.014 0.000 1.129 179 I CA 0.891 62.226 61.300 0.058 0.000 1.455 179 I CB -0.544 37.473 38.000 0.027 0.000 1.111 179 I HN 0.523 nan 8.210 nan 0.000 0.433 180 G N 1.826 110.625 108.800 -0.002 0.000 2.525 180 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 180 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 180 G C -0.317 174.624 174.900 0.069 0.000 1.238 180 G CA 0.173 45.301 45.100 0.046 0.000 0.926 180 G HN 0.440 nan 8.290 nan 0.000 0.574 181 F N -2.123 117.854 119.950 0.046 0.000 2.711 181 F HA 0.825 5.352 4.527 -0.000 0.000 0.313 181 F C 0.154 176.054 175.800 0.168 0.000 1.141 181 F CA -0.343 57.735 58.000 0.130 0.000 0.941 181 F CB 1.030 40.114 39.000 0.140 0.000 1.349 181 F HN 1.072 nan 8.300 nan 0.000 0.464 182 T N -1.371 113.446 114.554 0.438 0.000 2.948 182 T HA 0.576 4.926 4.350 -0.000 0.000 0.285 182 T C -0.792 174.115 174.700 0.345 0.000 1.019 182 T CA -0.564 61.701 62.100 0.275 0.000 1.013 182 T CB 1.640 70.648 68.868 0.234 0.000 1.117 182 T HN 0.800 nan 8.240 nan 0.000 0.533 183 D N 0.211 120.745 120.400 0.223 0.000 2.478 183 D HA 0.209 4.849 4.640 -0.000 0.000 0.269 183 D C 1.493 177.885 176.300 0.154 0.000 1.232 183 D CA -1.121 52.998 54.000 0.199 0.000 1.059 183 D CB 0.167 41.051 40.800 0.140 0.000 1.104 183 D HN 0.496 nan 8.370 nan 0.000 0.566 184 I N -0.849 119.793 120.570 0.119 0.000 2.194 184 I HA -0.226 3.944 4.170 -0.000 0.000 0.246 184 I C 1.326 177.497 176.117 0.089 0.000 1.093 184 I CA 1.488 62.843 61.300 0.091 0.000 1.355 184 I CB -0.705 37.336 38.000 0.068 0.000 1.046 184 I HN 0.237 nan 8.210 nan 0.000 0.413 185 D N 1.072 121.529 120.400 0.094 0.000 2.378 185 D HA 0.038 4.678 4.640 -0.000 0.000 0.227 185 D C 1.825 178.218 176.300 0.156 0.000 1.012 185 D CA 1.181 55.244 54.000 0.106 0.000 0.905 185 D CB 0.056 40.910 40.800 0.089 0.000 0.895 185 D HN 0.619 nan 8.370 nan 0.000 0.532 186 G N 1.322 110.213 108.800 0.152 0.000 2.143 186 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 186 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 186 G C 0.170 175.224 174.900 0.256 0.000 0.991 186 G CA -0.062 45.145 45.100 0.179 0.000 0.689 186 G HN 0.207 nan 8.290 nan 0.000 0.522 187 K N 0.858 121.376 120.400 0.197 0.000 2.172 187 K HA 0.553 4.873 4.320 -0.000 0.000 0.276 187 K C 0.897 177.552 176.600 0.093 0.000 1.013 187 K CA -0.173 56.194 56.287 0.134 0.000 0.913 187 K CB 1.264 33.771 32.500 0.012 0.000 1.055 187 K HN 0.467 nan 8.250 nan 0.000 0.461 188 G N 1.672 110.513 108.800 0.069 0.000 2.265 188 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.240 188 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.240 188 G C 0.343 175.202 174.900 -0.069 0.000 1.270 188 G CA -0.054 45.050 45.100 0.007 0.000 0.901 188 G HN 0.648 nan 8.290 nan 0.000 0.507 189 Q N 0.923 120.609 119.800 -0.190 0.000 2.423 189 Q HA 0.114 4.454 4.340 -0.000 0.000 0.231 189 Q C 0.416 176.189 176.000 -0.378 0.000 0.894 189 Q CA 0.688 56.322 55.803 -0.281 0.000 0.938 189 Q CB 0.717 29.239 28.738 -0.360 0.000 1.079 189 Q HN 0.748 nan 8.270 nan 0.000 0.552 190 E N -1.321 118.578 120.200 -0.502 0.000 2.392 190 E HA 0.450 4.800 4.350 -0.000 0.000 0.279 190 E C -0.560 175.917 176.600 -0.205 0.000 0.964 190 E CA -0.068 56.108 56.400 -0.373 0.000 0.777 190 E CB 2.276 31.657 29.700 -0.531 0.000 1.249 190 E HN 0.247 nan 8.360 nan 0.000 0.449 191 G N 0.771 109.531 108.800 -0.067 0.000 2.553 191 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.242 191 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.242 191 G C 0.565 175.461 174.900 -0.007 0.000 1.277 191 G CA 0.010 45.123 45.100 0.022 0.000 0.910 191 G HN 0.467 nan 8.290 nan 0.000 0.576 192 L N 0.928 122.144 121.223 -0.011 0.000 2.275 192 L HA 0.010 4.349 4.340 -0.000 0.000 0.215 192 L C 2.877 179.709 176.870 -0.064 0.000 1.119 192 L CA 1.465 56.230 54.840 -0.126 0.000 0.790 192 L CB -0.449 41.492 42.059 -0.197 0.000 0.919 192 L HN 0.590 nan 8.230 nan 0.000 0.443 193 E N 0.386 120.578 120.200 -0.014 0.000 2.058 193 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 193 E C 2.231 178.825 176.600 -0.010 0.000 0.997 193 E CA 1.170 57.582 56.400 0.020 0.000 0.801 193 E CB -0.208 29.527 29.700 0.057 0.000 0.746 193 E HN 0.467 nan 8.360 nan 0.000 0.450 194 L N 1.240 122.430 121.223 -0.056 0.000 1.961 194 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 194 L C 2.707 179.549 176.870 -0.047 0.000 1.072 194 L CA 2.109 56.913 54.840 -0.061 0.000 0.749 194 L CB -0.473 41.533 42.059 -0.089 0.000 0.889 194 L HN 0.183 nan 8.230 nan 0.000 0.432 195 S N -0.636 115.024 115.700 -0.066 0.000 2.428 195 S HA -0.101 4.369 4.470 -0.000 0.000 0.230 195 S C 1.601 176.168 174.600 -0.055 0.000 1.014 195 S CA 0.594 58.752 58.200 -0.070 0.000 0.957 195 S CB -0.428 62.702 63.200 -0.116 0.000 0.784 195 S HN 0.487 nan 8.310 nan 0.000 0.499 196 L N 1.178 122.367 121.223 -0.056 0.000 2.685 196 L HA 0.348 4.688 4.340 -0.000 0.000 0.233 196 L C 2.173 179.061 176.870 0.029 0.000 1.173 196 L CA 0.097 54.934 54.840 -0.004 0.000 0.961 196 L CB -0.208 41.852 42.059 0.002 0.000 1.217 196 L HN 0.270 nan 8.230 nan 0.000 0.478 197 E N 1.336 121.550 120.200 0.023 0.000 2.070 197 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 197 E C 1.425 178.069 176.600 0.073 0.000 1.004 197 E CA 2.059 58.489 56.400 0.050 0.000 0.805 197 E CB 0.118 29.822 29.700 0.007 0.000 0.744 197 E HN 0.356 nan 8.360 nan 0.000 0.451 198 D N -0.638 119.786 120.400 0.040 0.000 2.182 198 D HA -0.148 4.491 4.640 -0.000 0.000 0.201 198 D C 1.954 178.298 176.300 0.072 0.000 0.986 198 D CA 1.481 55.509 54.000 0.046 0.000 0.847 198 D CB -0.513 40.301 40.800 0.024 0.000 0.942 198 D HN 0.250 nan 8.370 nan 0.000 0.467 199 S N -0.550 115.189 115.700 0.066 0.000 2.388 199 S HA 0.008 4.478 4.470 -0.000 0.000 0.223 199 S C 2.006 176.649 174.600 0.071 0.000 1.034 199 S CA 0.237 58.474 58.200 0.063 0.000 0.963 199 S CB -0.184 63.050 63.200 0.056 0.000 0.827 199 S HN 0.162 nan 8.310 nan 0.000 0.481 200 L N -0.351 120.922 121.223 0.083 0.000 2.109 200 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 200 L C 2.461 179.385 176.870 0.090 0.000 1.086 200 L CA 1.373 56.259 54.840 0.076 0.000 0.760 200 L CB -0.592 41.513 42.059 0.077 0.000 0.910 200 L HN 0.394 nan 8.230 nan 0.000 0.437 201 Y N 0.671 120.978 120.300 0.012 0.000 2.242 201 Y HA 0.015 4.565 4.550 -0.000 0.000 0.291 201 Y C 1.668 177.574 175.900 0.009 0.000 1.137 201 Y CA 1.003 59.110 58.100 0.011 0.000 1.181 201 Y CB -0.196 38.270 38.460 0.011 0.000 0.989 201 Y HN 0.213 nan 8.280 nan 0.000 0.527 202 G N 0.421 109.305 108.800 0.140 0.000 2.553 202 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.242 202 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.242 202 G C -1.023 173.986 174.900 0.183 0.000 1.277 202 G CA 0.084 45.233 45.100 0.082 0.000 0.910 202 G HN 0.347 nan 8.290 nan 0.000 0.576 203 E N 0.498 120.761 120.200 0.104 0.000 2.241 203 E HA 0.521 4.871 4.350 -0.000 0.000 0.263 203 E C -0.840 175.812 176.600 0.087 0.000 0.882 203 E CA -0.621 55.860 56.400 0.135 0.000 0.769 203 E CB 1.072 30.823 29.700 0.085 0.000 1.185 203 E HN 0.448 nan 8.360 nan 0.000 0.415 204 D N 1.854 122.338 120.400 0.140 0.000 2.423 204 D HA 0.296 4.936 4.640 -0.000 0.000 0.238 204 D C 0.437 176.768 176.300 0.053 0.000 1.142 204 D CA 0.444 54.494 54.000 0.083 0.000 0.884 204 D CB 1.082 41.963 40.800 0.135 0.000 1.199 204 D HN 0.487 nan 8.370 nan 0.000 0.438 205 G N -0.672 108.145 108.800 0.028 0.000 2.557 205 G HA2 0.705 4.664 3.960 -0.000 0.000 0.302 205 G HA3 0.705 4.664 3.960 -0.000 0.000 0.302 205 G C -1.235 173.678 174.900 0.022 0.000 1.311 205 G CA -0.315 44.797 45.100 0.021 0.000 1.030 205 G HN 0.608 nan 8.290 nan 0.000 0.509 206 A N -0.438 122.392 122.820 0.016 0.000 2.577 206 A HA 0.694 5.014 4.320 -0.000 0.000 0.297 206 A C -0.920 176.670 177.584 0.010 0.000 1.060 206 A CA -0.513 51.533 52.037 0.015 0.000 0.697 206 A CB 1.468 20.478 19.000 0.018 0.000 1.281 206 A HN 1.034 nan 8.150 nan 0.000 0.402 207 E N 0.851 121.056 120.200 0.009 0.000 2.314 207 E HA 0.643 4.993 4.350 -0.000 0.000 0.272 207 E C -1.403 175.201 176.600 0.006 0.000 0.884 207 E CA -0.978 55.426 56.400 0.007 0.000 0.753 207 E CB 2.013 31.715 29.700 0.005 0.000 1.213 207 E HN 0.368 nan 8.360 nan 0.000 0.432 208 V N 2.679 122.597 119.914 0.006 0.000 2.432 208 V HA 0.291 4.411 4.120 -0.000 0.000 0.271 208 V C -0.187 175.910 176.094 0.004 0.000 1.046 208 V CA -0.519 61.785 62.300 0.005 0.000 0.945 208 V CB 0.972 32.798 31.823 0.005 0.000 0.992 208 V HN 0.561 nan 8.190 nan 0.000 0.471 209 V N 5.759 125.675 119.914 0.004 0.000 2.823 209 V HA 0.490 4.610 4.120 -0.000 0.000 0.312 209 V C -0.618 175.478 176.094 0.003 0.000 1.072 209 V CA -0.785 61.518 62.300 0.004 0.000 0.937 209 V CB 2.269 34.094 31.823 0.004 0.000 1.013 209 V HN 0.713 nan 8.190 nan 0.000 0.430 210 L N 6.038 127.263 121.223 0.003 0.000 2.264 210 L HA 0.552 4.892 4.340 -0.000 0.000 0.287 210 L C 0.359 177.230 176.870 0.002 0.000 1.039 210 L CA 0.429 55.270 54.840 0.003 0.000 0.829 210 L CB 0.514 42.574 42.059 0.002 0.000 1.211 210 L HN 0.602 nan 8.230 nan 0.000 0.427 211 R N 2.185 122.687 120.500 0.003 0.000 2.603 211 R HA 0.644 4.984 4.340 -0.000 0.000 0.231 211 R C -0.973 175.329 176.300 0.002 0.000 1.263 211 R CA -0.725 55.377 56.100 0.003 0.000 1.102 211 R CB 0.735 31.037 30.300 0.003 0.000 1.527 211 R HN 0.722 nan 8.270 nan 0.000 0.554 217 I N 1.544 122.114 120.570 0.001 0.000 2.664 217 I HA -0.038 4.131 4.170 -0.000 0.000 0.284 217 I C 1.465 177.582 176.117 0.001 0.000 1.154 217 I CA 0.243 61.543 61.300 0.001 0.000 1.402 217 I CB 0.319 38.320 38.000 0.001 0.000 1.395 217 I HN 0.443 nan 8.210 nan 0.000 0.545 218 V N 3.671 123.585 119.914 0.001 0.000 2.795 218 V HA 0.174 4.293 4.120 -0.000 0.000 0.243 218 V C 0.381 176.475 176.094 0.001 0.000 1.069 218 V CA 0.990 63.290 62.300 0.001 0.000 1.089 218 V CB -0.243 31.581 31.823 0.001 0.000 0.756 218 V HN 0.780 nan 8.190 nan 0.000 0.471 219 D N -1.465 118.936 120.400 0.001 0.000 2.655 219 D HA 0.369 5.009 4.640 -0.000 0.000 0.229 219 D C -1.155 175.146 176.300 0.001 0.000 1.229 219 D CA -0.126 53.874 54.000 0.001 0.000 0.807 219 D CB 2.397 43.197 40.800 0.001 0.000 1.514 219 D HN 0.011 nan 8.370 nan 0.000 0.444 220 S N 1.857 117.557 115.700 0.001 0.000 2.442 220 S HA 0.633 5.103 4.470 -0.000 0.000 0.297 220 S C -1.212 173.389 174.600 0.002 0.000 1.131 220 S CA -0.642 57.559 58.200 0.001 0.000 1.092 220 S CB 0.237 63.438 63.200 0.001 0.000 0.998 220 S HN 0.280 nan 8.310 nan 0.000 0.478 221 L N 4.626 125.851 121.223 0.002 0.000 2.307 221 L HA 0.489 4.829 4.340 -0.000 0.000 0.284 221 L C 0.065 176.936 176.870 0.002 0.000 1.023 221 L CA -0.435 54.407 54.840 0.002 0.000 0.810 221 L CB 1.434 43.495 42.059 0.003 0.000 1.231 221 L HN 0.690 nan 8.230 nan 0.000 0.423 222 D N 1.793 122.195 120.400 0.002 0.000 2.525 222 D HA 0.183 4.823 4.640 -0.000 0.000 0.235 222 D C 0.170 176.472 176.300 0.003 0.000 1.137 222 D CA 0.605 54.606 54.000 0.002 0.000 0.868 222 D CB 0.961 41.763 40.800 0.002 0.000 1.180 222 D HN 0.422 nan 8.370 nan 0.000 0.465 223 S N 1.312 117.014 115.700 0.003 0.000 2.578 223 S HA 0.279 4.749 4.470 -0.000 0.000 0.285 223 S C -2.397 172.205 174.600 0.004 0.000 1.126 223 S CA -0.987 57.215 58.200 0.004 0.000 0.878 223 S CB 1.553 64.756 63.200 0.004 0.000 1.091 223 S HN -0.022 nan 8.310 nan 0.000 0.450 224 P HA -0.026 nan 4.420 nan 0.000 0.221 224 P C 0.884 178.188 177.300 0.006 0.000 1.145 224 P CA 0.713 63.816 63.100 0.005 0.000 0.795 224 P CB -0.069 31.634 31.700 0.005 0.000 0.775 225 R N -1.731 118.773 120.500 0.006 0.000 2.356 225 R HA 0.149 4.489 4.340 -0.000 0.000 0.234 225 R C -0.201 176.104 176.300 0.008 0.000 0.929 225 R CA -0.144 55.961 56.100 0.008 0.000 1.084 225 R CB -0.620 29.685 30.300 0.009 0.000 1.105 225 R HN 0.013 nan 8.270 nan 0.000 0.515 226 N N 2.322 121.026 118.700 0.007 0.000 2.401 226 N HA 0.143 4.883 4.740 -0.000 0.000 0.255 226 N C -1.238 174.277 175.510 0.007 0.000 1.110 226 N CA 0.134 53.187 53.050 0.007 0.000 0.949 226 N CB 1.384 39.874 38.487 0.005 0.000 1.110 226 N HN 0.223 nan 8.380 nan 0.000 0.490 227 K N 0.791 121.195 120.400 0.008 0.000 2.513 227 K HA 0.552 4.872 4.320 -0.000 0.000 0.251 227 K C -0.839 175.766 176.600 0.008 0.000 0.939 227 K CA -0.733 55.559 56.287 0.009 0.000 0.793 227 K CB 2.259 34.767 32.500 0.013 0.000 1.241 227 K HN 0.488 nan 8.250 nan 0.000 0.431 228 A N 3.919 126.742 122.820 0.005 0.000 2.425 228 A HA 0.358 4.678 4.320 -0.000 0.000 0.249 228 A C -2.084 175.502 177.584 0.003 0.000 1.084 228 A CA -0.973 51.066 52.037 0.002 0.000 0.781 228 A CB -0.450 18.550 19.000 -0.000 0.000 1.019 228 A HN 0.422 nan 8.150 nan 0.000 0.490 229 P HA 0.159 nan 4.420 nan 0.000 0.271 229 P C -1.112 176.183 177.300 -0.008 0.000 1.218 229 P CA 0.075 63.173 63.100 -0.005 0.000 0.780 229 P CB 0.525 32.214 31.700 -0.018 0.000 0.901 230 Q N 1.703 121.501 119.800 -0.004 0.000 2.348 230 Q HA 0.324 4.663 4.340 -0.000 0.000 0.265 230 Q C -0.318 175.670 176.000 -0.020 0.000 0.998 230 Q CA -0.541 55.260 55.803 -0.005 0.000 0.831 230 Q CB 1.074 29.818 28.738 0.010 0.000 1.251 230 Q HN 0.425 nan 8.270 nan 0.000 0.456 231 N N 0.892 119.574 118.700 -0.030 0.000 2.395 231 N HA 0.092 4.832 4.740 -0.000 0.000 0.246 231 N C 0.434 175.926 175.510 -0.030 0.000 1.246 231 N CA -0.047 52.975 53.050 -0.045 0.000 0.879 231 N CB 0.497 38.960 38.487 -0.041 0.000 1.098 231 N HN 0.627 nan 8.380 nan 0.000 0.444 232 G N 0.551 109.326 108.800 -0.042 0.000 2.664 232 G HA2 0.022 3.982 3.960 -0.000 0.000 0.242 232 G HA3 0.022 3.982 3.960 -0.000 0.000 0.242 232 G C -0.167 174.733 174.900 -0.001 0.000 1.225 232 G CA -0.495 44.600 45.100 -0.008 0.000 0.849 232 G HN 0.609 nan 8.290 nan 0.000 0.581 233 K N 0.667 121.075 120.400 0.015 0.000 2.154 233 K HA 0.280 4.600 4.320 -0.000 0.000 0.264 233 K C -1.117 175.491 176.600 0.012 0.000 1.008 233 K CA -0.712 55.582 56.287 0.012 0.000 0.937 233 K CB 1.081 33.590 32.500 0.016 0.000 1.002 233 K HN 0.222 nan 8.250 nan 0.000 0.469 234 D N 1.518 121.922 120.400 0.006 0.000 2.264 234 D HA 0.307 4.947 4.640 -0.000 0.000 0.249 234 D C -0.110 176.198 176.300 0.013 0.000 1.070 234 D CA -0.215 53.788 54.000 0.006 0.000 0.912 234 D CB 0.845 41.644 40.800 -0.003 0.000 1.193 234 D HN 0.372 nan 8.370 nan 0.000 0.427 235 I N 2.392 122.974 120.570 0.019 0.000 2.418 235 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 235 I C -0.092 176.036 176.117 0.019 0.000 1.008 235 I CA -0.589 60.730 61.300 0.033 0.000 1.104 235 I CB 1.426 39.467 38.000 0.067 0.000 1.264 235 I HN 0.148 nan 8.210 nan 0.000 0.438 236 I N 6.297 126.874 120.570 0.011 0.000 2.304 236 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 236 I C -0.102 176.025 176.117 0.016 0.000 1.018 236 I CA -0.722 60.579 61.300 0.002 0.000 1.260 236 I CB 1.110 39.106 38.000 -0.007 0.000 1.390 236 I HN 0.249 nan 8.210 nan 0.000 0.475 237 L N 5.111 126.350 121.223 0.026 0.000 2.453 237 L HA 0.140 4.480 4.340 -0.000 0.000 0.261 237 L C 1.564 178.466 176.870 0.053 0.000 1.179 237 L CA 0.495 55.377 54.840 0.069 0.000 0.813 237 L CB 1.406 43.509 42.059 0.074 0.000 1.110 237 L HN 0.725 nan 8.230 nan 0.000 0.466 238 S N 0.874 116.618 115.700 0.073 0.000 2.496 238 S HA 0.091 4.561 4.470 -0.000 0.000 0.224 238 S C 0.671 175.333 174.600 0.102 0.000 0.996 238 S CA -0.191 58.046 58.200 0.061 0.000 0.927 238 S CB -0.336 62.888 63.200 0.041 0.000 0.774 238 S HN 0.288 nan 8.310 nan 0.000 0.524 239 L N 2.793 124.111 121.223 0.159 0.000 2.461 239 L HA 0.352 4.692 4.340 -0.000 0.000 0.272 239 L C 0.271 177.259 176.870 0.197 0.000 1.197 239 L CA 0.412 55.385 54.840 0.221 0.000 0.836 239 L CB 0.204 42.492 42.059 0.382 0.000 1.105 239 L HN 0.176 nan 8.230 nan 0.000 0.477 240 D N 1.841 122.359 120.400 0.196 0.000 2.381 240 D HA 0.050 4.690 4.640 -0.000 0.000 0.235 240 D C 0.551 176.980 176.300 0.215 0.000 1.068 240 D CA -0.396 53.700 54.000 0.159 0.000 0.832 240 D CB 1.428 42.284 40.800 0.094 0.000 1.101 240 D HN 0.563 nan 8.370 nan 0.000 0.515 241 Q N 4.346 124.314 119.800 0.279 0.000 2.197 241 Q HA -0.201 4.139 4.340 -0.000 0.000 0.207 241 Q C 0.931 177.002 176.000 0.118 0.000 0.984 241 Q CA 1.360 57.355 55.803 0.321 0.000 0.869 241 Q CB 0.220 29.133 28.738 0.291 0.000 0.906 241 Q HN 0.529 nan 8.270 nan 0.000 0.426 242 R N -0.374 120.175 120.500 0.082 0.000 2.073 242 R HA 0.032 4.372 4.340 -0.000 0.000 0.229 242 R C 2.514 178.824 176.300 0.017 0.000 1.120 242 R CA 1.369 57.491 56.100 0.037 0.000 0.967 242 R CB -0.161 30.159 30.300 0.032 0.000 0.862 242 R HN 0.287 nan 8.270 nan 0.000 0.436 243 I N 0.377 120.962 120.570 0.025 0.000 2.286 243 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 243 I C 2.538 178.645 176.117 -0.016 0.000 1.104 243 I CA 0.957 62.260 61.300 0.005 0.000 1.397 243 I CB -0.161 37.848 38.000 0.015 0.000 1.072 243 I HN 0.102 nan 8.210 nan 0.000 0.417 244 Q N 0.885 120.665 119.800 -0.033 0.000 2.112 244 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 244 Q C 2.096 178.018 176.000 -0.130 0.000 0.987 244 Q CA 2.611 58.319 55.803 -0.158 0.000 0.858 244 Q CB -0.332 28.139 28.738 -0.445 0.000 0.905 244 Q HN 0.428 nan 8.270 nan 0.000 0.420 245 T N 1.007 115.505 114.554 -0.093 0.000 2.674 245 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 245 T C 1.657 176.372 174.700 0.024 0.000 1.039 245 T CA 1.143 63.211 62.100 -0.053 0.000 1.150 245 T CB -0.441 68.400 68.868 -0.045 0.000 0.864 245 T HN 0.281 nan 8.240 nan 0.000 0.427 246 L N 0.755 121.979 121.223 0.002 0.000 1.990 246 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 246 L C 2.869 179.739 176.870 0.001 0.000 1.072 246 L CA 2.058 56.896 54.840 -0.003 0.000 0.755 246 L CB -0.823 41.221 42.059 -0.025 0.000 0.889 246 L HN 0.320 nan 8.230 nan 0.000 0.432 247 A N -0.944 121.872 122.820 -0.006 0.000 1.883 247 A HA -0.339 3.981 4.320 -0.000 0.000 0.217 247 A C 2.129 179.721 177.584 0.012 0.000 1.186 247 A CA 1.981 54.012 52.037 -0.010 0.000 0.624 247 A CB -1.230 17.760 19.000 -0.018 0.000 0.822 247 A HN 0.636 nan 8.150 nan 0.000 0.444 248 Y N 0.716 120.960 120.300 -0.094 0.000 2.128 248 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 248 Y C 2.349 178.214 175.900 -0.057 0.000 1.154 248 Y CA 2.462 60.510 58.100 -0.086 0.000 1.149 248 Y CB -0.227 38.160 38.460 -0.122 0.000 0.976 248 Y HN 0.485 nan 8.280 nan 0.000 0.505 249 E N -0.416 119.879 120.200 0.158 0.000 2.047 249 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 249 E C 2.089 178.667 176.600 -0.037 0.000 0.987 249 E CA 1.200 57.643 56.400 0.072 0.000 0.799 249 E CB -0.067 29.692 29.700 0.098 0.000 0.752 249 E HN 0.497 nan 8.360 nan 0.000 0.449 250 E N 0.789 120.968 120.200 -0.035 0.000 2.072 250 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 250 E C 2.195 178.762 176.600 -0.054 0.000 0.985 250 E CA 0.416 56.787 56.400 -0.048 0.000 0.801 250 E CB -0.333 29.337 29.700 -0.050 0.000 0.750 250 E HN 0.137 nan 8.360 nan 0.000 0.452 251 L N 1.990 123.168 121.223 -0.074 0.000 1.990 251 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 251 L C 1.595 178.404 176.870 -0.101 0.000 1.072 251 L CA 2.013 56.804 54.840 -0.081 0.000 0.755 251 L CB -0.822 41.172 42.059 -0.108 0.000 0.889 251 L HN 0.084 nan 8.230 nan 0.000 0.432 252 N N -1.139 117.448 118.700 -0.189 0.000 2.166 252 N HA -0.201 4.539 4.740 -0.000 0.000 0.186 252 N C 1.739 177.203 175.510 -0.076 0.000 1.019 252 N CA 1.174 54.118 53.050 -0.177 0.000 0.856 252 N CB -0.071 38.237 38.487 -0.298 0.000 0.993 252 N HN 0.377 nan 8.380 nan 0.000 0.426 253 K N 0.881 121.246 120.400 -0.059 0.000 2.032 253 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 253 K C 2.181 178.795 176.600 0.023 0.000 1.048 253 K CA 1.302 57.574 56.287 -0.026 0.000 0.927 253 K CB -0.128 32.343 32.500 -0.048 0.000 0.712 253 K HN 0.143 nan 8.250 nan 0.000 0.441 254 A N 0.810 123.655 122.820 0.042 0.000 1.858 254 A HA -0.147 4.172 4.320 -0.000 0.000 0.216 254 A C 2.364 180.062 177.584 0.190 0.000 1.190 254 A CA 1.651 53.779 52.037 0.153 0.000 0.617 254 A CB -0.792 18.294 19.000 0.143 0.000 0.827 254 A HN 0.091 nan 8.150 nan 0.000 0.443 255 V N 0.094 120.064 119.914 0.094 0.000 2.343 255 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 255 V C 2.656 178.788 176.094 0.062 0.000 1.051 255 V CA 2.171 64.514 62.300 0.072 0.000 1.036 255 V CB -0.684 31.147 31.823 0.013 0.000 0.654 255 V HN 0.515 nan 8.190 nan 0.000 0.451 256 E N -0.693 119.534 120.200 0.045 0.000 2.047 256 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 256 E C 2.069 178.704 176.600 0.058 0.000 0.987 256 E CA 1.675 58.099 56.400 0.041 0.000 0.799 256 E CB -0.345 29.373 29.700 0.030 0.000 0.752 256 E HN 0.765 nan 8.360 nan 0.000 0.449 257 Y N 0.744 120.998 120.300 -0.076 0.000 2.128 257 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 257 Y C 2.164 177.981 175.900 -0.138 0.000 1.154 257 Y CA 1.785 59.789 58.100 -0.161 0.000 1.149 257 Y CB 0.022 38.295 38.460 -0.311 0.000 0.976 257 Y HN 0.175 nan 8.280 nan 0.000 0.505 258 H N 0.305 119.379 119.070 0.006 0.000 2.539 258 H HA 0.037 4.593 4.556 -0.000 0.000 0.267 258 H C 0.326 175.588 175.328 -0.111 0.000 0.982 258 H CA 0.796 56.789 56.048 -0.091 0.000 1.146 258 H CB 0.065 29.814 29.762 -0.022 0.000 1.382 258 H HN 0.400 nan 8.280 nan 0.000 0.577 259 Q N -0.458 119.339 119.800 -0.004 0.000 2.435 259 Q HA -0.151 4.189 4.340 -0.000 0.000 0.312 259 Q C 0.170 176.175 176.000 0.008 0.000 1.333 259 Q CA 0.678 56.472 55.803 -0.015 0.000 0.883 259 Q CB -1.785 26.918 28.738 -0.059 0.000 1.170 259 Q HN 0.539 nan 8.270 nan 0.000 0.443 260 A N 0.298 123.142 122.820 0.040 0.000 2.272 260 A HA 0.320 4.640 4.320 -0.000 0.000 0.275 260 A C 1.188 178.786 177.584 0.024 0.000 1.096 260 A CA 0.365 52.425 52.037 0.038 0.000 0.822 260 A CB 0.562 19.594 19.000 0.053 0.000 1.088 260 A HN 0.326 nan 8.150 nan 0.000 0.495 261 K N -0.636 119.778 120.400 0.023 0.000 2.243 261 K HA 0.362 4.682 4.320 -0.000 0.000 0.201 261 K C 0.395 177.002 176.600 0.010 0.000 1.051 261 K CA 1.210 57.506 56.287 0.016 0.000 0.970 261 K CB -0.028 32.481 32.500 0.016 0.000 0.755 261 K HN 0.941 nan 8.250 nan 0.000 0.465 262 A N -0.909 121.916 122.820 0.008 0.000 2.483 262 A HA 0.629 4.948 4.320 -0.000 0.000 0.294 262 A C -1.062 176.517 177.584 -0.008 0.000 1.077 262 A CA -0.434 51.600 52.037 -0.004 0.000 0.633 262 A CB 0.884 19.877 19.000 -0.011 0.000 1.318 262 A HN 0.242 nan 8.150 nan 0.000 0.455 263 G N -1.375 107.411 108.800 -0.024 0.000 2.547 263 G HA2 0.687 4.647 3.960 -0.000 0.000 0.291 263 G HA3 0.687 4.647 3.960 -0.000 0.000 0.291 263 G C -1.296 173.578 174.900 -0.043 0.000 1.471 263 G CA 0.343 45.428 45.100 -0.025 0.000 0.798 263 G HN 1.182 nan 8.290 nan 0.000 0.504 264 T N -0.563 113.969 114.554 -0.036 0.000 2.923 264 T HA 0.665 5.015 4.350 -0.000 0.000 0.311 264 T C -1.059 173.628 174.700 -0.022 0.000 1.183 264 T CA -0.455 61.617 62.100 -0.045 0.000 1.020 264 T CB 2.066 70.899 68.868 -0.058 0.000 1.165 264 T HN 0.723 nan 8.240 nan 0.000 0.482 265 V N 2.361 122.263 119.914 -0.021 0.000 2.709 265 V HA 0.747 4.866 4.120 -0.000 0.000 0.308 265 V C -0.858 175.236 176.094 0.001 0.000 1.062 265 V CA -0.709 61.591 62.300 -0.000 0.000 0.901 265 V CB 2.192 34.012 31.823 -0.005 0.000 1.003 265 V HN 0.738 nan 8.190 nan 0.000 0.425 266 V N 4.463 124.389 119.914 0.021 0.000 2.638 266 V HA 0.605 4.725 4.120 -0.000 0.000 0.306 266 V C -0.695 175.428 176.094 0.049 0.000 1.052 266 V CA -0.599 61.720 62.300 0.031 0.000 0.885 266 V CB 2.189 34.032 31.823 0.032 0.000 0.999 266 V HN 0.606 nan 8.190 nan 0.000 0.424 267 V N 6.080 126.025 119.914 0.051 0.000 2.487 267 V HA 0.592 4.712 4.120 -0.000 0.000 0.298 267 V C -0.390 175.746 176.094 0.070 0.000 1.028 267 V CA -0.470 61.860 62.300 0.051 0.000 0.860 267 V CB 1.723 33.560 31.823 0.023 0.000 0.991 267 V HN 0.654 nan 8.190 nan 0.000 0.427 268 L N 2.513 123.783 121.223 0.078 0.000 2.341 268 L HA 0.617 4.957 4.340 -0.000 0.000 0.267 268 L C -0.336 176.575 176.870 0.067 0.000 1.009 268 L CA -0.760 54.129 54.840 0.081 0.000 0.819 268 L CB 2.098 44.215 42.059 0.096 0.000 1.323 268 L HN 0.528 nan 8.230 nan 0.000 0.425 269 D N 1.188 121.620 120.400 0.053 0.000 2.339 269 D HA 0.175 4.815 4.640 -0.000 0.000 0.256 269 D C 0.667 176.989 176.300 0.036 0.000 1.214 269 D CA 0.020 54.042 54.000 0.037 0.000 0.877 269 D CB 2.035 42.847 40.800 0.020 0.000 1.111 269 D HN 0.651 nan 8.370 nan 0.000 0.478 270 A N 5.424 128.276 122.820 0.053 0.000 2.121 270 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 270 A C 1.869 179.476 177.584 0.037 0.000 1.154 270 A CA 0.812 52.887 52.037 0.063 0.000 0.679 270 A CB 0.069 19.118 19.000 0.083 0.000 0.795 270 A HN 0.442 nan 8.150 nan 0.000 0.458 271 R N -1.057 119.449 120.500 0.010 0.000 2.254 271 R HA 0.051 4.391 4.340 -0.000 0.000 0.193 271 R C 1.709 177.868 176.300 -0.235 0.000 0.929 271 R CA 1.579 57.667 56.100 -0.019 0.000 1.038 271 R CB -0.647 29.695 30.300 0.069 0.000 1.009 271 R HN 0.666 nan 8.270 nan 0.000 0.512 272 T N -4.658 109.807 114.554 -0.148 0.000 2.959 272 T HA 0.235 4.585 4.350 -0.000 0.000 0.254 272 T C 1.341 175.963 174.700 -0.129 0.000 1.003 272 T CA 0.677 62.684 62.100 -0.156 0.000 0.950 272 T CB 0.820 69.643 68.868 -0.075 0.000 1.090 272 T HN 0.260 nan 8.240 nan 0.000 0.503 273 G N 1.590 110.340 108.800 -0.083 0.000 2.179 273 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 273 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 273 G C -0.171 174.732 174.900 0.005 0.000 0.977 273 G CA 0.186 45.268 45.100 -0.030 0.000 0.641 273 G HN 0.683 nan 8.290 nan 0.000 0.533 274 E N 0.024 120.223 120.200 -0.002 0.000 2.414 274 E HA 0.340 4.690 4.350 -0.000 0.000 0.263 274 E C 0.685 177.326 176.600 0.069 0.000 1.000 274 E CA -0.130 56.284 56.400 0.023 0.000 0.914 274 E CB 0.708 30.414 29.700 0.011 0.000 0.948 274 E HN 0.439 nan 8.360 nan 0.000 0.444 275 I N 4.475 125.114 120.570 0.115 0.000 2.396 275 I HA -0.056 4.114 4.170 -0.000 0.000 0.289 275 I C 1.043 177.246 176.117 0.144 0.000 1.056 275 I CA 0.160 61.553 61.300 0.154 0.000 1.365 275 I CB 0.475 38.625 38.000 0.250 0.000 1.407 275 I HN 0.517 nan 8.210 nan 0.000 0.509 276 L N 6.224 127.516 121.223 0.115 0.000 2.408 276 L HA 0.416 4.755 4.340 -0.000 0.000 0.215 276 L C 0.762 177.701 176.870 0.115 0.000 1.081 276 L CA 0.210 55.112 54.840 0.104 0.000 0.840 276 L CB 0.119 42.218 42.059 0.067 0.000 1.002 276 L HN 0.736 nan 8.230 nan 0.000 0.468 277 A N 0.181 123.059 122.820 0.097 0.000 2.604 277 A HA 0.698 5.017 4.320 -0.000 0.000 0.295 277 A C -1.714 175.907 177.584 0.062 0.000 1.067 277 A CA -0.302 51.775 52.037 0.068 0.000 0.683 277 A CB 1.814 20.822 19.000 0.014 0.000 1.281 277 A HN -0.006 nan 8.150 nan 0.000 0.407 278 L N 1.301 122.547 121.223 0.039 0.000 2.596 278 L HA 0.750 5.090 4.340 -0.000 0.000 0.265 278 L C -0.740 176.126 176.870 -0.007 0.000 0.962 278 L CA -0.188 54.660 54.840 0.012 0.000 0.891 278 L CB 1.405 43.470 42.059 0.009 0.000 1.248 278 L HN 1.411 nan 8.230 nan 0.000 0.410 279 A N 4.361 127.174 122.820 -0.012 0.000 2.449 279 A HA 0.829 5.149 4.320 -0.000 0.000 0.302 279 A C -1.552 176.032 177.584 -0.000 0.000 1.048 279 A CA -0.735 51.314 52.037 0.019 0.000 0.708 279 A CB 1.708 20.719 19.000 0.017 0.000 1.274 279 A HN 0.690 nan 8.150 nan 0.000 0.410 280 N N 0.369 119.098 118.700 0.048 0.000 2.265 280 N HA 0.639 5.379 4.740 -0.000 0.000 0.300 280 N C -1.259 174.285 175.510 0.057 0.000 1.148 280 N CA -0.352 52.673 53.050 -0.042 0.000 0.772 280 N CB 2.295 40.601 38.487 -0.302 0.000 1.434 280 N HN 0.603 nan 8.380 nan 0.000 0.481 281 T N 0.682 115.234 114.554 -0.003 0.000 2.893 281 T HA 0.497 4.847 4.350 -0.000 0.000 0.293 281 T C -2.782 171.929 174.700 0.019 0.000 1.027 281 T CA -1.899 60.214 62.100 0.021 0.000 0.988 281 T CB 1.495 70.319 68.868 -0.074 0.000 1.043 281 T HN 0.223 nan 8.240 nan 0.000 0.461 282 P HA 0.508 nan 4.420 nan 0.000 0.272 282 P C -1.036 176.404 177.300 0.234 0.000 1.240 282 P CA -0.301 62.859 63.100 0.100 0.000 0.791 282 P CB 0.827 32.578 31.700 0.085 0.000 0.978 283 A N 1.088 124.039 122.820 0.218 0.000 2.686 283 A HA 0.914 5.233 4.320 -0.000 0.000 0.263 283 A C -1.313 176.420 177.584 0.249 0.000 1.264 283 A CA -0.495 51.691 52.037 0.248 0.000 0.799 283 A CB 0.860 19.910 19.000 0.084 0.000 1.363 283 A HN 0.690 nan 8.150 nan 0.000 0.507 284 Y N -2.273 117.984 120.300 -0.072 0.000 2.725 284 Y HA 0.674 5.224 4.550 -0.000 0.000 0.333 284 Y C -1.339 174.507 175.900 -0.091 0.000 1.242 284 Y CA -1.183 56.876 58.100 -0.068 0.000 1.059 284 Y CB 0.900 39.309 38.460 -0.084 0.000 1.306 284 Y HN 0.469 nan 8.280 nan 0.000 0.454 285 D N 2.976 123.337 120.400 -0.065 0.000 2.347 285 D HA 0.305 4.945 4.640 -0.000 0.000 0.235 285 D C -1.832 174.397 176.300 -0.118 0.000 1.149 285 D CA -2.671 51.242 54.000 -0.144 0.000 0.850 285 D CB 1.672 42.450 40.800 -0.036 0.000 1.061 285 D HN 0.401 nan 8.370 nan 0.000 0.487 286 P HA -0.065 nan 4.420 nan 0.000 0.234 286 P C 0.675 178.023 177.300 0.079 0.000 1.167 286 P CA 0.415 63.400 63.100 -0.193 0.000 0.763 286 P CB 0.514 31.832 31.700 -0.637 0.000 0.835 287 N N 0.356 119.137 118.700 0.136 0.000 2.396 287 N HA -0.037 4.703 4.740 -0.000 0.000 0.180 287 N C 0.651 176.216 175.510 0.090 0.000 1.028 287 N CA 0.779 53.940 53.050 0.185 0.000 0.893 287 N CB 0.129 38.678 38.487 0.102 0.000 0.967 287 N HN 0.136 nan 8.380 nan 0.000 0.440 288 R N 0.589 121.110 120.500 0.034 0.000 2.653 288 R HA 0.226 4.566 4.340 -0.000 0.000 0.269 288 R C -1.953 174.313 176.300 -0.057 0.000 1.603 288 R CA -1.056 55.042 56.100 -0.004 0.000 1.671 288 R CB 0.967 31.274 30.300 0.012 0.000 1.300 288 R HN 0.150 nan 8.270 nan 0.000 0.668 289 P HA 0.039 nan 4.420 nan 0.000 0.240 289 P C 1.292 178.359 177.300 -0.389 0.000 1.190 289 P CA 0.437 63.282 63.100 -0.424 0.000 0.781 289 P CB 0.417 31.386 31.700 -1.219 0.000 0.931 290 G N 1.492 110.156 108.800 -0.227 0.000 2.469 290 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 290 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 290 G C 1.718 176.554 174.900 -0.106 0.000 1.150 290 G CA 0.397 45.414 45.100 -0.137 0.000 0.763 290 G HN 0.288 nan 8.290 nan 0.000 0.561 291 R N 0.414 120.861 120.500 -0.088 0.000 2.317 291 R HA 0.363 4.703 4.340 -0.000 0.000 0.208 291 R C 1.023 177.281 176.300 -0.070 0.000 0.914 291 R CA 0.143 56.207 56.100 -0.059 0.000 1.060 291 R CB 0.272 30.553 30.300 -0.031 0.000 1.015 291 R HN 0.285 nan 8.270 nan 0.000 0.498 292 A N 2.913 125.657 122.820 -0.126 0.000 2.484 292 A HA 0.043 4.363 4.320 -0.000 0.000 0.268 292 A C -0.210 177.287 177.584 -0.145 0.000 1.114 292 A CA -0.547 51.394 52.037 -0.161 0.000 0.780 292 A CB -0.110 18.651 19.000 -0.398 0.000 1.061 292 A HN 0.270 nan 8.150 nan 0.000 0.505 293 D N 2.336 122.689 120.400 -0.078 0.000 2.393 293 D HA 0.163 4.803 4.640 -0.000 0.000 0.246 293 D C 1.139 177.408 176.300 -0.052 0.000 1.275 293 D CA 0.223 54.193 54.000 -0.051 0.000 0.979 293 D CB 0.170 40.957 40.800 -0.021 0.000 1.101 293 D HN 0.195 nan 8.370 nan 0.000 0.505 294 S N -0.713 114.971 115.700 -0.027 0.000 2.365 294 S HA -0.214 4.256 4.470 -0.000 0.000 0.225 294 S C 1.573 176.172 174.600 -0.000 0.000 1.039 294 S CA 1.620 59.811 58.200 -0.015 0.000 1.033 294 S CB -0.402 62.794 63.200 -0.008 0.000 0.887 294 S HN 0.600 nan 8.310 nan 0.000 0.447 295 E N 1.055 121.259 120.200 0.006 0.000 2.110 295 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 295 E C 2.211 178.848 176.600 0.061 0.000 0.988 295 E CA 1.197 57.609 56.400 0.020 0.000 0.804 295 E CB -0.138 29.572 29.700 0.016 0.000 0.745 295 E HN 0.534 nan 8.360 nan 0.000 0.458 296 Q N -0.597 119.245 119.800 0.071 0.000 2.167 296 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 296 Q C 2.067 178.242 176.000 0.293 0.000 0.970 296 Q CA 0.981 56.883 55.803 0.166 0.000 0.855 296 Q CB 0.034 28.833 28.738 0.101 0.000 0.911 296 Q HN 0.124 nan 8.270 nan 0.000 0.438 297 R N 0.133 120.677 120.500 0.074 0.000 2.200 297 R HA 0.091 4.430 4.340 -0.000 0.000 0.208 297 R C 0.614 177.081 176.300 0.278 0.000 1.033 297 R CA -0.077 56.064 56.100 0.068 0.000 1.000 297 R CB 0.170 30.381 30.300 -0.148 0.000 0.906 297 R HN 0.020 nan 8.270 nan 0.000 0.462 298 R N 2.302 122.879 120.500 0.129 0.000 2.421 298 R HA -0.025 4.315 4.340 -0.000 0.000 0.305 298 R C -0.182 175.999 176.300 -0.198 0.000 1.039 298 R CA 0.049 56.151 56.100 0.003 0.000 1.003 298 R CB 0.222 30.500 30.300 -0.036 0.000 0.959 298 R HN -0.075 nan 8.270 nan 0.000 0.427 299 N N 3.825 122.442 118.700 -0.139 0.000 3.050 299 N HA -0.000 4.740 4.740 -0.000 0.000 0.289 299 N C 0.582 175.951 175.510 -0.235 0.000 1.209 299 N CA 0.156 53.050 53.050 -0.260 0.000 1.154 299 N CB 0.187 38.602 38.487 -0.120 0.000 1.444 299 N HN 0.512 nan 8.380 nan 0.000 0.529 300 R N 0.982 121.326 120.500 -0.260 0.000 2.140 300 R HA -0.228 4.112 4.340 -0.000 0.000 0.250 300 R C 1.881 178.094 176.300 -0.144 0.000 1.150 300 R CA 1.957 57.957 56.100 -0.168 0.000 0.966 300 R CB -0.346 29.863 30.300 -0.151 0.000 0.869 300 R HN 0.469 nan 8.270 nan 0.000 0.445 301 A N 0.588 123.308 122.820 -0.168 0.000 1.948 301 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 301 A C 2.302 179.804 177.584 -0.137 0.000 1.177 301 A CA 2.100 54.053 52.037 -0.140 0.000 0.636 301 A CB -0.525 18.380 19.000 -0.158 0.000 0.815 301 A HN 0.333 nan 8.150 nan 0.000 0.449 302 V N -3.280 116.530 119.914 -0.173 0.000 3.263 302 V HA 0.040 4.160 4.120 -0.000 0.000 0.248 302 V C 1.968 178.009 176.094 -0.088 0.000 1.145 302 V CA 1.852 64.069 62.300 -0.139 0.000 1.107 302 V CB -0.528 31.172 31.823 -0.205 0.000 0.797 302 V HN 0.607 nan 8.190 nan 0.000 0.467 303 T N -2.897 111.602 114.554 -0.092 0.000 3.040 303 T HA 0.191 4.541 4.350 -0.000 0.000 0.252 303 T C 0.531 175.197 174.700 -0.056 0.000 1.064 303 T CA 0.427 62.488 62.100 -0.065 0.000 1.110 303 T CB -0.040 68.790 68.868 -0.063 0.000 0.921 303 T HN 0.486 nan 8.240 nan 0.000 0.480 307 E N 4.920 125.069 120.200 -0.085 0.000 2.299 307 E HA 0.203 4.553 4.350 -0.000 0.000 0.272 307 E C -1.658 174.812 176.600 -0.218 0.000 1.043 307 E CA -1.525 54.770 56.400 -0.174 0.000 0.895 307 E CB 0.929 30.520 29.700 -0.182 0.000 1.011 307 E HN 0.448 nan 8.360 nan 0.000 0.432 308 P HA -0.102 nan 4.420 nan 0.000 0.230 308 P C 0.914 178.108 177.300 -0.176 0.000 1.158 308 P CA 0.956 63.972 63.100 -0.140 0.000 0.769 308 P CB 0.242 31.895 31.700 -0.078 0.000 0.807 309 G N 0.924 109.487 108.800 -0.394 0.000 2.614 309 G HA2 -0.381 3.578 3.960 -0.000 0.000 0.303 309 G HA3 -0.381 3.578 3.960 -0.000 0.000 0.303 309 G C 1.276 176.135 174.900 -0.069 0.000 1.270 309 G CA 0.863 45.736 45.100 -0.378 0.000 0.988 309 G HN 0.217 nan 8.290 nan 0.000 0.551 310 S N 0.565 116.291 115.700 0.044 0.000 2.420 310 S HA -0.058 4.412 4.470 -0.000 0.000 0.237 310 S C 2.719 177.363 174.600 0.074 0.000 1.023 310 S CA 2.142 60.392 58.200 0.084 0.000 0.991 310 S CB -0.603 62.635 63.200 0.064 0.000 0.792 310 S HN 1.643 nan 8.310 nan 0.000 0.488 311 A N 0.758 123.611 122.820 0.054 0.000 2.125 311 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 311 A C 1.961 179.741 177.584 0.326 0.000 1.156 311 A CA 0.877 53.012 52.037 0.162 0.000 0.671 311 A CB -0.512 18.560 19.000 0.120 0.000 0.794 311 A HN 0.557 nan 8.150 nan 0.000 0.459 312 I N -1.216 119.502 120.570 0.247 0.000 2.876 312 I HA -0.135 4.035 4.170 -0.000 0.000 0.264 312 I C 2.018 178.356 176.117 0.367 0.000 1.204 312 I CA 0.729 62.249 61.300 0.366 0.000 1.485 312 I CB -0.080 38.027 38.000 0.178 0.000 1.103 312 I HN 0.273 nan 8.210 nan 0.000 0.446 313 K N 1.083 121.617 120.400 0.224 0.000 2.074 313 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 313 K C -0.698 175.958 176.600 0.093 0.000 1.048 313 K CA 1.780 58.173 56.287 0.177 0.000 0.926 313 K CB -1.370 31.215 32.500 0.142 0.000 0.713 313 K HN 0.339 nan 8.250 nan 0.000 0.444 314 P HA -0.145 nan 4.420 nan 0.000 0.219 314 P C 0.782 177.910 177.300 -0.286 0.000 1.146 314 P CA 1.231 64.185 63.100 -0.243 0.000 0.808 314 P CB -0.015 31.415 31.700 -0.450 0.000 0.779 315 F N -1.399 118.614 119.950 0.105 0.000 2.206 315 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 315 F C 2.302 178.275 175.800 0.288 0.000 1.090 315 F CA 0.732 58.928 58.000 0.326 0.000 1.323 315 F CB -1.217 38.049 39.000 0.444 0.000 1.028 315 F HN -0.286 nan 8.300 nan 0.000 0.492 316 V N 0.407 120.536 119.914 0.358 0.000 2.307 316 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 316 V C 2.224 178.334 176.094 0.028 0.000 1.045 316 V CA 1.712 64.097 62.300 0.143 0.000 1.024 316 V CB -0.524 31.428 31.823 0.215 0.000 0.651 316 V HN 0.270 nan 8.190 nan 0.000 0.449 317 I N 0.495 121.084 120.570 0.031 0.000 2.179 317 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 317 I C 2.693 178.753 176.117 -0.095 0.000 1.088 317 I CA 1.574 62.863 61.300 -0.018 0.000 1.357 317 I CB -0.625 37.356 38.000 -0.032 0.000 1.051 317 I HN 0.269 nan 8.210 nan 0.000 0.409 318 A N 0.532 123.231 122.820 -0.202 0.000 1.908 318 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 318 A C 2.264 179.682 177.584 -0.276 0.000 1.181 318 A CA 2.180 53.948 52.037 -0.449 0.000 0.627 318 A CB -0.517 17.868 19.000 -1.024 0.000 0.818 318 A HN 0.252 nan 8.150 nan 0.000 0.445 319 K N 0.177 120.514 120.400 -0.104 0.000 2.057 319 K HA 0.015 4.335 4.320 -0.000 0.000 0.207 319 K C 2.020 178.635 176.600 0.025 0.000 1.049 319 K CA 1.672 57.859 56.287 -0.166 0.000 0.931 319 K CB -0.708 31.180 32.500 -1.020 0.000 0.714 319 K HN 0.341 nan 8.250 nan 0.000 0.440 320 A N 0.672 123.553 122.820 0.101 0.000 1.877 320 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 320 A C 2.280 179.931 177.584 0.113 0.000 1.186 320 A CA 1.750 53.938 52.037 0.253 0.000 0.620 320 A CB -0.794 18.318 19.000 0.185 0.000 0.822 320 A HN 0.308 nan 8.150 nan 0.000 0.443 321 L N -0.778 120.464 121.223 0.031 0.000 2.012 321 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 321 L C 2.432 179.317 176.870 0.026 0.000 1.073 321 L CA 1.889 56.729 54.840 0.001 0.000 0.748 321 L CB -0.673 41.355 42.059 -0.051 0.000 0.891 321 L HN 0.418 nan 8.230 nan 0.000 0.431 322 D N -0.037 120.393 120.400 0.050 0.000 2.104 322 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 322 D C 2.037 178.403 176.300 0.111 0.000 0.994 322 D CA 1.383 55.448 54.000 0.109 0.000 0.830 322 D CB 0.085 41.032 40.800 0.245 0.000 0.959 322 D HN 0.278 nan 8.370 nan 0.000 0.452 323 A N -0.984 121.924 122.820 0.146 0.000 2.206 323 A HA 0.379 4.699 4.320 -0.000 0.000 0.211 323 A C 1.824 179.434 177.584 0.042 0.000 1.158 323 A CA 1.128 53.243 52.037 0.130 0.000 0.761 323 A CB -0.508 18.651 19.000 0.265 0.000 0.801 323 A HN 0.444 nan 8.150 nan 0.000 0.473 324 G N -0.391 108.427 108.800 0.031 0.000 2.143 324 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 324 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 324 G C 0.789 175.663 174.900 -0.044 0.000 0.991 324 G CA 0.614 45.710 45.100 -0.006 0.000 0.689 324 G HN 0.452 nan 8.290 nan 0.000 0.522 325 K N -0.557 119.801 120.400 -0.069 0.000 2.432 325 K HA 0.117 4.436 4.320 -0.000 0.000 0.196 325 K C 1.086 177.642 176.600 -0.073 0.000 1.038 325 K CA 1.227 57.431 56.287 -0.138 0.000 0.986 325 K CB 0.342 32.658 32.500 -0.306 0.000 0.782 325 K HN 0.493 nan 8.250 nan 0.000 0.485 326 T N 0.451 114.987 114.554 -0.030 0.000 2.711 326 T HA 0.286 4.636 4.350 -0.000 0.000 0.302 326 T C -2.084 172.608 174.700 -0.014 0.000 1.373 326 T CA -0.760 61.328 62.100 -0.019 0.000 1.000 326 T CB 1.715 70.579 68.868 -0.005 0.000 1.483 326 T HN 0.201 nan 8.240 nan 0.000 0.499 327 D N -0.366 120.026 120.400 -0.014 0.000 2.752 327 D HA 0.352 4.992 4.640 -0.000 0.000 0.313 327 D C 0.814 177.105 176.300 -0.015 0.000 1.225 327 D CA -0.776 53.215 54.000 -0.014 0.000 0.976 327 D CB -0.051 40.741 40.800 -0.014 0.000 1.443 327 D HN 0.427 nan 8.370 nan 0.000 0.515 328 L N -0.384 120.830 121.223 -0.015 0.000 2.376 328 L HA 0.042 4.382 4.340 -0.000 0.000 0.219 328 L C 1.176 178.038 176.870 -0.013 0.000 1.133 328 L CA 0.688 55.519 54.840 -0.015 0.000 0.816 328 L CB -0.539 41.511 42.059 -0.015 0.000 0.933 328 L HN 0.336 nan 8.230 nan 0.000 0.449 329 N N -0.345 118.348 118.700 -0.012 0.000 2.409 329 N HA -0.061 4.679 4.740 -0.000 0.000 0.174 329 N C 0.696 176.200 175.510 -0.011 0.000 1.037 329 N CA 0.202 53.246 53.050 -0.011 0.000 0.898 329 N CB 0.126 38.607 38.487 -0.010 0.000 1.010 329 N HN 0.345 nan 8.380 nan 0.000 0.445 330 E N 2.087 122.280 120.200 -0.012 0.000 2.480 330 E HA -0.057 4.293 4.350 -0.000 0.000 0.258 330 E C -0.377 176.216 176.600 -0.011 0.000 0.984 330 E CA -0.043 56.350 56.400 -0.012 0.000 0.930 330 E CB 0.482 30.173 29.700 -0.015 0.000 0.936 330 E HN -0.039 nan 8.360 nan 0.000 0.466 331 R N 5.339 125.834 120.500 -0.009 0.000 2.207 331 R HA 0.311 4.651 4.340 -0.000 0.000 0.334 331 R C -0.305 175.991 176.300 -0.007 0.000 1.013 331 R CA -0.463 55.634 56.100 -0.006 0.000 0.858 331 R CB 0.383 30.681 30.300 -0.003 0.000 1.094 331 R HN 0.491 nan 8.270 nan 0.000 0.457 332 L N 1.680 122.900 121.223 -0.005 0.000 2.343 332 L HA 0.367 4.707 4.340 -0.000 0.000 0.275 332 L C 0.699 177.567 176.870 -0.003 0.000 1.056 332 L CA -1.165 53.670 54.840 -0.009 0.000 0.804 332 L CB 0.578 42.630 42.059 -0.011 0.000 1.203 332 L HN 0.374 nan 8.230 nan 0.000 0.440 333 N N 1.300 119.990 118.700 -0.017 0.000 2.427 333 N HA 0.012 4.752 4.740 -0.000 0.000 0.269 333 N C 0.428 175.932 175.510 -0.009 0.000 1.235 333 N CA 0.013 53.056 53.050 -0.011 0.000 0.934 333 N CB 0.678 39.148 38.487 -0.029 0.000 1.121 333 N HN 0.759 nan 8.380 nan 0.000 0.480 334 T N -0.038 114.540 114.554 0.039 0.000 3.228 334 T HA 0.192 4.542 4.350 -0.000 0.000 0.278 334 T C 0.443 175.209 174.700 0.111 0.000 1.014 334 T CA -0.442 61.706 62.100 0.080 0.000 0.904 334 T CB -0.231 68.711 68.868 0.123 0.000 1.110 334 T HN 0.443 nan 8.240 nan 0.000 0.541 335 Q N 2.253 122.102 119.800 0.081 0.000 2.432 335 Q HA 0.246 4.586 4.340 -0.000 0.000 0.264 335 Q C -2.425 173.662 176.000 0.145 0.000 1.035 335 Q CA -1.703 54.151 55.803 0.085 0.000 0.908 335 Q CB 0.103 28.878 28.738 0.060 0.000 1.280 335 Q HN 0.210 nan 8.270 nan 0.000 0.455 336 P HA -0.108 nan 4.420 nan 0.000 0.264 336 P C -1.444 175.992 177.300 0.227 0.000 1.183 336 P CA 0.803 63.982 63.100 0.132 0.000 0.763 336 P CB 0.125 31.846 31.700 0.035 0.000 0.807 337 Y N -0.344 119.967 120.300 0.018 0.000 2.889 337 Y HA 0.737 5.287 4.550 -0.000 0.000 0.317 337 Y C -0.897 175.022 175.900 0.032 0.000 1.414 337 Y CA -1.346 56.770 58.100 0.027 0.000 1.091 337 Y CB 1.478 39.960 38.460 0.038 0.000 1.358 337 Y HN 0.042 nan 8.280 nan 0.000 0.487 338 K N 1.246 121.622 120.400 -0.040 0.000 2.427 338 K HA 0.560 4.880 4.320 -0.000 0.000 0.252 338 K C -1.724 174.858 176.600 -0.031 0.000 0.931 338 K CA -0.672 55.547 56.287 -0.114 0.000 0.793 338 K CB 2.527 35.023 32.500 -0.006 0.000 1.211 338 K HN 0.622 nan 8.250 nan 0.000 0.426 339 I N 3.388 123.908 120.570 -0.082 0.000 2.371 339 I HA 0.200 4.370 4.170 -0.000 0.000 0.282 339 I C 0.912 177.046 176.117 0.028 0.000 1.031 339 I CA 0.075 61.394 61.300 0.031 0.000 1.180 339 I CB 0.793 38.815 38.000 0.036 0.000 1.336 339 I HN 0.995 nan 8.210 nan 0.000 0.467 340 G N 8.371 117.200 108.800 0.049 0.000 2.591 340 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.298 340 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.298 340 G C -1.678 173.232 174.900 0.018 0.000 1.195 340 G CA 0.179 45.300 45.100 0.035 0.000 0.989 340 G HN 0.517 nan 8.290 nan 0.000 0.551 341 P HA 0.324 nan 4.420 nan 0.000 0.257 341 P C 0.073 177.361 177.300 -0.019 0.000 1.281 341 P CA 0.504 63.602 63.100 -0.003 0.000 0.826 341 P CB 0.453 32.153 31.700 0.000 0.000 1.237 342 S N 2.989 118.672 115.700 -0.029 0.000 2.422 342 S HA 0.401 4.871 4.470 -0.000 0.000 0.308 342 S C -2.466 172.076 174.600 -0.097 0.000 1.097 342 S CA -1.188 56.984 58.200 -0.047 0.000 1.099 342 S CB 0.849 64.030 63.200 -0.032 0.000 0.976 342 S HN 0.116 nan 8.310 nan 0.000 0.471 343 P HA 0.255 nan 4.420 nan 0.000 0.281 343 P C -1.001 176.190 177.300 -0.182 0.000 1.252 343 P CA -0.382 62.632 63.100 -0.143 0.000 0.778 343 P CB 0.791 32.436 31.700 -0.092 0.000 0.895 344 V N 5.474 125.189 119.914 -0.333 0.000 2.384 344 V HA 0.551 4.671 4.120 -0.000 0.000 0.287 344 V C 0.579 176.567 176.094 -0.176 0.000 1.020 344 V CA -0.345 61.792 62.300 -0.272 0.000 0.850 344 V CB 0.986 32.585 31.823 -0.374 0.000 0.987 344 V HN 0.708 nan 8.190 nan 0.000 0.436 345 R N 2.375 122.792 120.500 -0.137 0.000 2.781 345 R HA 0.765 5.105 4.340 -0.000 0.000 0.269 345 R C -1.498 174.719 176.300 -0.138 0.000 1.025 345 R CA -0.961 55.084 56.100 -0.091 0.000 0.914 345 R CB 1.335 31.583 30.300 -0.088 0.000 1.236 345 R HN 0.401 nan 8.270 nan 0.000 0.465 346 D N -0.321 120.017 120.400 -0.102 0.000 2.478 346 D HA 0.248 4.887 4.640 -0.000 0.000 0.263 346 D C 0.502 176.680 176.300 -0.203 0.000 1.153 346 D CA -0.652 53.279 54.000 -0.116 0.000 1.038 346 D CB 1.143 41.951 40.800 0.013 0.000 1.120 346 D HN 0.607 nan 8.370 nan 0.000 0.564 347 T N -0.420 113.974 114.554 -0.267 0.000 2.788 347 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 347 T C 0.565 174.882 174.700 -0.638 0.000 1.044 347 T CA 1.147 62.971 62.100 -0.461 0.000 1.139 347 T CB -0.149 68.364 68.868 -0.591 0.000 0.867 347 T HN 0.293 nan 8.240 nan 0.000 0.454 348 H N -0.801 118.092 119.070 -0.293 0.000 2.797 348 H HA 0.550 5.106 4.556 -0.000 0.000 0.362 348 H C -0.705 174.272 175.328 -0.584 0.000 1.183 348 H CA -0.949 54.849 56.048 -0.417 0.000 1.197 348 H CB 1.133 30.597 29.762 -0.498 0.000 1.835 348 H HN -0.104 nan 8.280 nan 0.000 0.567 349 V N 2.414 122.137 119.914 -0.319 0.000 2.406 349 V HA 0.082 4.202 4.120 -0.000 0.000 0.272 349 V C -0.853 175.038 176.094 -0.337 0.000 1.043 349 V CA -0.374 61.763 62.300 -0.272 0.000 0.915 349 V CB -0.274 31.486 31.823 -0.105 0.000 0.988 349 V HN 0.483 nan 8.190 nan 0.000 0.466 350 Y N 6.278 126.606 120.300 0.047 0.000 2.388 350 Y HA 0.383 4.933 4.550 -0.000 0.000 0.328 350 Y C -1.779 174.137 175.900 0.025 0.000 0.963 350 Y CA -2.774 55.345 58.100 0.033 0.000 1.240 350 Y CB 1.247 39.726 38.460 0.033 0.000 1.118 350 Y HN 0.467 nan 8.280 nan 0.000 0.484 351 P HA -0.116 nan 4.420 nan 0.000 0.216 351 P C -0.099 177.249 177.300 0.079 0.000 1.150 351 P CA 1.421 64.570 63.100 0.081 0.000 0.837 351 P CB 0.437 32.170 31.700 0.055 0.000 0.786 352 S N -2.335 113.416 115.700 0.086 0.000 2.570 352 S HA 0.689 5.159 4.470 -0.000 0.000 0.270 352 S C -1.450 173.179 174.600 0.048 0.000 1.149 352 S CA -0.861 57.373 58.200 0.057 0.000 0.837 352 S CB 1.028 64.247 63.200 0.031 0.000 1.124 352 S HN -0.116 nan 8.310 nan 0.000 0.465 353 L N 1.794 123.030 121.223 0.022 0.000 2.506 353 L HA 0.502 4.842 4.340 -0.000 0.000 0.257 353 L C -1.315 175.547 176.870 -0.013 0.000 0.964 353 L CA -0.901 53.932 54.840 -0.010 0.000 0.836 353 L CB 2.330 44.367 42.059 -0.036 0.000 1.384 353 L HN 0.936 nan 8.230 nan 0.000 0.410 354 D N 0.749 121.135 120.400 -0.023 0.000 2.423 354 D HA 0.207 4.847 4.640 -0.000 0.000 0.255 354 D C 1.211 177.496 176.300 -0.024 0.000 1.174 354 D CA -0.427 53.561 54.000 -0.020 0.000 1.008 354 D CB 0.832 41.621 40.800 -0.019 0.000 1.101 354 D HN 0.309 nan 8.370 nan 0.000 0.516 355 V N -1.082 118.820 119.914 -0.019 0.000 2.324 355 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 355 V C 2.478 178.555 176.094 -0.030 0.000 1.060 355 V CA 2.262 64.550 62.300 -0.020 0.000 1.042 355 V CB -1.038 30.773 31.823 -0.019 0.000 0.650 355 V HN 0.675 nan 8.190 nan 0.000 0.450 356 R N 1.413 121.894 120.500 -0.032 0.000 2.083 356 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 356 R C 2.393 178.661 176.300 -0.054 0.000 1.137 356 R CA 2.240 58.318 56.100 -0.037 0.000 0.951 356 R CB -1.121 29.161 30.300 -0.029 0.000 0.851 356 R HN 0.603 nan 8.270 nan 0.000 0.434 357 G N 0.868 109.628 108.800 -0.068 0.000 2.422 357 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.218 357 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.218 357 G C 0.909 175.725 174.900 -0.140 0.000 1.140 357 G CA 0.539 45.569 45.100 -0.116 0.000 0.775 357 G HN 0.219 nan 8.290 nan 0.000 0.545 361 K N 0.523 120.849 120.400 -0.124 0.000 2.374 361 K HA 0.254 4.574 4.320 -0.000 0.000 0.196 361 K C 0.133 176.723 176.600 -0.016 0.000 1.023 361 K CA 0.642 56.845 56.287 -0.139 0.000 1.103 361 K CB 0.735 32.925 32.500 -0.516 0.000 0.848 361 K HN 0.154 nan 8.250 nan 0.000 0.528 362 S N 1.332 117.027 115.700 -0.007 0.000 3.706 362 S HA -0.159 4.311 4.470 -0.000 0.000 0.363 362 S C -0.107 174.533 174.600 0.066 0.000 0.999 362 S CA 0.360 58.586 58.200 0.042 0.000 1.143 362 S CB -1.347 61.896 63.200 0.072 0.000 0.902 362 S HN 0.462 nan 8.310 nan 0.000 0.476 363 S N 0.845 116.577 115.700 0.053 0.000 2.488 363 S HA 0.303 4.772 4.470 -0.000 0.000 0.278 363 S C 1.326 175.972 174.600 0.076 0.000 1.259 363 S CA -0.393 57.863 58.200 0.093 0.000 1.061 363 S CB 0.452 63.709 63.200 0.094 0.000 0.910 363 S HN 0.549 nan 8.310 nan 0.000 0.491 364 N N 4.301 122.989 118.700 -0.021 0.000 2.106 364 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 364 N C 1.877 177.426 175.510 0.064 0.000 1.029 364 N CA 1.257 54.199 53.050 -0.179 0.000 0.848 364 N CB -0.907 37.099 38.487 -0.801 0.000 1.007 364 N HN 0.484 nan 8.380 nan 0.000 0.423 365 V N 1.022 120.994 119.914 0.098 0.000 2.231 365 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 365 V C 2.402 178.634 176.094 0.229 0.000 1.058 365 V CA 2.290 64.752 62.300 0.270 0.000 1.022 365 V CB -1.364 30.608 31.823 0.249 0.000 0.640 365 V HN 0.408 nan 8.190 nan 0.000 0.445 366 G N -1.072 107.821 108.800 0.156 0.000 2.402 366 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 366 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 366 G C 1.668 176.652 174.900 0.139 0.000 1.162 366 G CA 1.400 46.569 45.100 0.113 0.000 0.777 366 G HN 0.488 nan 8.290 nan 0.000 0.539 367 T N 1.701 116.363 114.554 0.180 0.000 2.720 367 T HA -0.177 4.172 4.350 -0.000 0.000 0.268 367 T C 2.887 177.749 174.700 0.271 0.000 1.037 367 T CA 1.985 64.218 62.100 0.222 0.000 1.144 367 T CB -0.395 68.634 68.868 0.268 0.000 0.864 367 T HN 0.517 nan 8.240 nan 0.000 0.444 368 S N 1.546 117.459 115.700 0.355 0.000 2.406 368 S HA 0.006 4.476 4.470 -0.000 0.000 0.228 368 S C 1.892 176.659 174.600 0.279 0.000 1.020 368 S CA 0.601 59.020 58.200 0.366 0.000 0.965 368 S CB -0.264 63.247 63.200 0.518 0.000 0.798 368 S HN 0.456 nan 8.310 nan 0.000 0.488 369 K N 1.097 121.618 120.400 0.203 0.000 2.103 369 K HA 0.169 4.489 4.320 -0.000 0.000 0.204 369 K C 2.051 178.712 176.600 0.102 0.000 1.052 369 K CA 1.022 57.362 56.287 0.087 0.000 0.945 369 K CB -0.428 32.048 32.500 -0.039 0.000 0.722 369 K HN 0.347 nan 8.250 nan 0.000 0.443 370 L N 0.641 121.940 121.223 0.127 0.000 2.017 370 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 370 L C 2.724 179.745 176.870 0.252 0.000 1.073 370 L CA 1.254 56.183 54.840 0.150 0.000 0.745 370 L CB -0.657 41.483 42.059 0.137 0.000 0.894 370 L HN 0.235 nan 8.230 nan 0.000 0.432 371 S N 0.381 116.232 115.700 0.250 0.000 2.359 371 S HA -0.242 4.228 4.470 -0.000 0.000 0.224 371 S C 2.083 176.876 174.600 0.322 0.000 1.035 371 S CA 1.351 59.722 58.200 0.286 0.000 1.018 371 S CB -0.248 63.090 63.200 0.230 0.000 0.876 371 S HN 0.408 nan 8.310 nan 0.000 0.448 372 A N 1.219 124.181 122.820 0.237 0.000 2.178 372 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 372 A C 2.102 179.763 177.584 0.128 0.000 1.157 372 A CA 0.923 53.077 52.037 0.194 0.000 0.689 372 A CB -0.534 18.568 19.000 0.171 0.000 0.787 372 A HN 0.700 nan 8.150 nan 0.000 0.465 373 R N -1.742 118.809 120.500 0.085 0.000 2.323 373 R HA 0.165 4.505 4.340 -0.000 0.000 0.198 373 R C -0.803 175.328 176.300 -0.280 0.000 0.988 373 R CA 0.106 56.139 56.100 -0.111 0.000 1.041 373 R CB -0.058 30.115 30.300 -0.210 0.000 0.926 373 R HN 0.486 nan 8.270 nan 0.000 0.476 374 F N -0.399 119.565 119.950 0.023 0.000 2.492 374 F HA 0.433 4.960 4.527 -0.000 0.000 0.327 374 F C 1.251 177.076 175.800 0.041 0.000 1.079 374 F CA -1.032 56.973 58.000 0.008 0.000 0.967 374 F CB 1.184 40.175 39.000 -0.015 0.000 1.169 374 F HN -0.117 nan 8.300 nan 0.000 0.472 375 G N 0.371 109.285 108.800 0.189 0.000 2.606 375 G HA2 0.381 4.341 3.960 -0.000 0.000 0.252 375 G HA3 0.381 4.341 3.960 -0.000 0.000 0.252 375 G C 0.762 175.741 174.900 0.132 0.000 1.206 375 G CA -0.049 45.123 45.100 0.120 0.000 0.861 375 G HN 0.914 nan 8.290 nan 0.000 0.561 376 A N -0.255 122.642 122.820 0.128 0.000 1.908 376 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 376 A C 2.079 179.493 177.584 -0.284 0.000 1.181 376 A CA 2.117 54.225 52.037 0.119 0.000 0.627 376 A CB -0.545 18.587 19.000 0.220 0.000 0.818 376 A HN 0.790 nan 8.150 nan 0.000 0.445 377 E N 0.236 120.076 120.200 -0.601 0.000 2.072 377 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 377 E C 0.855 177.143 176.600 -0.520 0.000 0.985 377 E CA 0.454 56.136 56.400 -1.196 0.000 0.801 377 E CB -0.076 28.560 29.700 -1.772 0.000 0.750 377 E HN 0.748 nan 8.360 nan 0.000 0.452 381 D N 1.309 121.749 120.400 0.067 0.000 2.149 381 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 381 D C 1.819 178.122 176.300 0.006 0.000 0.990 381 D CA 2.023 56.038 54.000 0.025 0.000 0.839 381 D CB -0.479 40.322 40.800 0.001 0.000 0.948 381 D HN 0.415 nan 8.370 nan 0.000 0.460 382 F N 0.695 120.530 119.950 -0.191 0.000 2.113 382 F HA -0.227 4.300 4.527 -0.000 0.000 0.297 382 F C 2.038 177.722 175.800 -0.193 0.000 1.103 382 F CA 1.189 59.033 58.000 -0.259 0.000 1.248 382 F CB -0.529 38.224 39.000 -0.411 0.000 0.999 382 F HN -0.125 nan 8.300 nan 0.000 0.475 383 Y N -0.152 120.006 120.300 -0.236 0.000 2.181 383 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 383 Y C 2.724 178.415 175.900 -0.349 0.000 1.146 383 Y CA 1.799 59.693 58.100 -0.343 0.000 1.164 383 Y CB -1.635 36.770 38.460 -0.092 0.000 0.982 383 Y HN 0.336 nan 8.280 nan 0.000 0.515 384 H N 0.198 119.127 119.070 -0.234 0.000 2.319 384 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 384 H C 1.903 177.097 175.328 -0.223 0.000 1.092 384 H CA 2.095 57.986 56.048 -0.261 0.000 1.302 384 H CB 0.107 29.671 29.762 -0.330 0.000 1.373 384 H HN 0.099 nan 8.280 nan 0.000 0.497 385 E N 0.413 120.443 120.200 -0.282 0.000 2.204 385 E HA -0.098 4.251 4.350 -0.000 0.000 0.194 385 E C 2.301 178.667 176.600 -0.391 0.000 0.989 385 E CA 0.576 56.783 56.400 -0.322 0.000 0.824 385 E CB -0.132 29.447 29.700 -0.202 0.000 0.756 385 E HN 0.573 nan 8.360 nan 0.000 0.477 386 L N -0.372 120.555 121.223 -0.493 0.000 2.551 386 L HA -0.010 4.330 4.340 -0.000 0.000 0.228 386 L C 1.384 178.038 176.870 -0.360 0.000 1.153 386 L CA 0.684 55.228 54.840 -0.493 0.000 0.851 386 L CB -0.265 41.382 42.059 -0.687 0.000 0.959 386 L HN 0.262 nan 8.230 nan 0.000 0.451 387 G N 0.371 108.965 108.800 -0.343 0.000 2.157 387 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.239 387 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.239 387 G C 0.237 175.012 174.900 -0.208 0.000 0.982 387 G CA -0.362 44.576 45.100 -0.270 0.000 0.650 387 G HN 0.263 nan 8.290 nan 0.000 0.527 388 I N 0.847 121.293 120.570 -0.207 0.000 2.471 388 I HA 0.413 4.583 4.170 -0.000 0.000 0.286 388 I C 1.707 177.783 176.117 -0.069 0.000 1.079 388 I CA 1.307 62.523 61.300 -0.140 0.000 1.398 388 I CB 0.876 38.777 38.000 -0.165 0.000 1.403 388 I HN 0.851 nan 8.210 nan 0.000 0.530 389 G N 4.640 113.420 108.800 -0.034 0.000 2.176 389 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.253 389 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.253 389 G C 0.026 174.961 174.900 0.057 0.000 0.979 389 G CA 0.105 45.224 45.100 0.030 0.000 0.641 389 G HN 0.757 nan 8.290 nan 0.000 0.530 390 V N -3.043 116.881 119.914 0.017 0.000 2.914 390 V HA 0.847 4.967 4.120 -0.000 0.000 0.314 390 V C 0.759 176.851 176.094 -0.004 0.000 1.084 390 V CA -1.609 60.711 62.300 0.034 0.000 0.963 390 V CB 1.587 33.438 31.823 0.046 0.000 1.025 390 V HN 0.342 nan 8.190 nan 0.000 0.432 394 S N -0.470 115.319 115.700 0.148 0.000 2.423 394 S HA 0.032 4.502 4.470 -0.000 0.000 0.231 394 S C 1.913 176.626 174.600 0.188 0.000 1.014 394 S CA 1.355 59.668 58.200 0.189 0.000 0.965 394 S CB 0.330 63.718 63.200 0.313 0.000 0.785 394 S HN 0.753 nan 8.310 nan 0.000 0.495 395 G N -0.160 108.705 108.800 0.108 0.000 2.253 395 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.209 395 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.209 395 G C -0.106 174.614 174.900 -0.300 0.000 0.997 395 G CA -0.221 44.887 45.100 0.014 0.000 0.640 395 G HN 0.441 nan 8.290 nan 0.000 0.496 396 F N 3.614 123.506 119.950 -0.097 0.000 2.429 396 F HA 0.512 5.039 4.527 -0.000 0.000 0.348 396 F C -0.918 174.828 175.800 -0.090 0.000 1.109 396 F CA -1.883 56.034 58.000 -0.137 0.000 1.232 396 F CB 0.690 39.639 39.000 -0.085 0.000 1.157 396 F HN -0.069 nan 8.300 nan 0.000 0.564 397 P HA 0.247 nan 4.420 nan 0.000 0.276 397 P C 0.388 177.707 177.300 0.032 0.000 1.244 397 P CA -0.159 62.965 63.100 0.039 0.000 0.801 397 P CB 1.182 32.884 31.700 0.004 0.000 1.006 398 G N 0.037 108.838 108.800 0.001 0.000 2.168 398 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 398 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 398 G C 0.128 175.015 174.900 -0.022 0.000 0.997 398 G CA 0.019 45.112 45.100 -0.013 0.000 0.708 398 G HN 0.644 nan 8.290 nan 0.000 0.520 399 E N 0.716 120.904 120.200 -0.020 0.000 2.529 399 E HA 0.266 4.616 4.350 -0.000 0.000 0.259 399 E C 0.930 177.501 176.600 -0.048 0.000 0.966 399 E CA 0.783 57.162 56.400 -0.036 0.000 0.937 399 E CB 0.441 30.105 29.700 -0.059 0.000 0.923 399 E HN 0.211 nan 8.360 nan 0.000 0.468 400 T N 1.713 116.240 114.554 -0.045 0.000 2.913 400 T HA 0.259 4.609 4.350 -0.000 0.000 0.297 400 T C 0.936 175.609 174.700 -0.044 0.000 1.029 400 T CA 0.088 62.164 62.100 -0.040 0.000 1.104 400 T CB 1.089 69.934 68.868 -0.037 0.000 0.964 400 T HN 0.513 nan 8.240 nan 0.000 0.532 401 A N 3.240 126.042 122.820 -0.031 0.000 2.123 401 A HA 0.512 4.831 4.320 -0.000 0.000 0.214 401 A C 1.533 179.106 177.584 -0.019 0.000 1.152 401 A CA 0.964 52.988 52.037 -0.021 0.000 0.728 401 A CB -1.377 17.625 19.000 0.004 0.000 0.814 401 A HN 1.812 nan 8.150 nan 0.000 0.464 402 G N -1.335 107.451 108.800 -0.023 0.000 2.601 402 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.252 402 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.252 402 G C -0.404 174.492 174.900 -0.007 0.000 1.294 402 G CA 0.044 45.128 45.100 -0.027 0.000 0.912 402 G HN 1.047 nan 8.290 nan 0.000 0.574 403 L N -0.510 120.707 121.223 -0.010 0.000 2.528 403 L HA 0.658 4.997 4.340 -0.000 0.000 0.267 403 L C -1.473 175.414 176.870 0.029 0.000 0.961 403 L CA -0.760 54.091 54.840 0.018 0.000 0.866 403 L CB 1.512 43.573 42.059 0.004 0.000 1.248 403 L HN 0.888 nan 8.230 nan 0.000 0.404 404 L N 5.469 126.754 121.223 0.104 0.000 2.427 404 L HA 0.511 4.851 4.340 -0.000 0.000 0.264 404 L C -0.270 176.822 176.870 0.370 0.000 0.989 404 L CA -0.345 54.614 54.840 0.198 0.000 0.865 404 L CB 0.976 43.117 42.059 0.137 0.000 1.209 404 L HN 0.486 nan 8.230 nan 0.000 0.430 405 R N 2.664 123.402 120.500 0.397 0.000 2.640 405 R HA 0.043 4.383 4.340 -0.000 0.000 0.270 405 R C 0.299 176.980 176.300 0.634 0.000 1.024 405 R CA -0.047 56.322 56.100 0.449 0.000 1.085 405 R CB -0.029 30.512 30.300 0.401 0.000 0.963 405 R HN 0.720 nan 8.270 nan 0.000 0.426 406 N N 3.684 122.539 118.700 0.259 0.000 2.412 406 N HA -0.097 4.643 4.740 -0.000 0.000 0.258 406 N C 1.354 176.575 175.510 -0.480 0.000 1.236 406 N CA 0.023 52.973 53.050 -0.167 0.000 0.882 406 N CB 0.449 38.751 38.487 -0.309 0.000 1.066 406 N HN 0.645 nan 8.380 nan 0.000 0.465 407 W N 5.538 126.154 121.300 -1.140 0.000 2.331 407 W HA -0.171 4.489 4.660 -0.000 0.000 0.291 407 W C 0.996 177.032 176.519 -0.805 0.000 1.214 407 W CA 0.272 56.626 57.345 -1.652 0.000 1.228 407 W CB -0.723 27.878 29.460 -1.432 0.000 1.135 407 W HN 0.576 nan 8.180 nan 0.000 0.537 408 R N 0.702 120.454 120.500 -1.247 0.000 2.193 408 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 408 R C 2.199 178.286 176.300 -0.355 0.000 1.110 408 R CA 1.314 56.875 56.100 -0.898 0.000 0.988 408 R CB -0.265 29.419 30.300 -1.027 0.000 0.871 408 R HN 0.215 nan 8.270 nan 0.000 0.458 409 R N -0.950 119.422 120.500 -0.213 0.000 2.362 409 R HA 0.052 4.392 4.340 -0.000 0.000 0.227 409 R C -0.465 175.967 176.300 0.220 0.000 0.905 409 R CA -0.358 55.745 56.100 0.003 0.000 1.067 409 R CB 0.354 30.662 30.300 0.012 0.000 1.078 409 R HN 0.018 nan 8.270 nan 0.000 0.516 410 W N 2.458 123.769 121.300 0.017 0.000 2.210 410 W HA 0.157 4.817 4.660 -0.000 0.000 0.330 410 W C 0.703 177.261 176.519 0.065 0.000 1.334 410 W CA -0.652 56.737 57.345 0.074 0.000 1.227 410 W CB 0.093 29.643 29.460 0.150 0.000 1.178 410 W HN -0.139 nan 8.180 nan 0.000 0.560 411 R N 3.935 124.588 120.500 0.256 0.000 2.500 411 R HA 0.184 4.524 4.340 -0.000 0.000 0.277 411 R C -1.310 175.098 176.300 0.179 0.000 1.026 411 R CA -1.507 54.698 56.100 0.175 0.000 1.058 411 R CB 0.308 30.667 30.300 0.098 0.000 1.078 411 R HN 0.112 nan 8.270 nan 0.000 0.509 412 P HA -0.234 nan 4.420 nan 0.000 0.218 412 P C 1.135 178.499 177.300 0.106 0.000 1.154 412 P CA 1.152 64.349 63.100 0.161 0.000 0.872 412 P CB 0.088 31.875 31.700 0.145 0.000 0.790 413 I N -0.463 120.146 120.570 0.066 0.000 2.361 413 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 413 I C 2.122 178.214 176.117 -0.042 0.000 1.133 413 I CA 1.604 62.917 61.300 0.023 0.000 1.413 413 I CB -0.598 37.408 38.000 0.012 0.000 1.073 413 I HN -0.076 nan 8.210 nan 0.000 0.424 414 E N -0.292 119.872 120.200 -0.060 0.000 2.047 414 E HA -0.296 4.054 4.350 -0.000 0.000 0.191 414 E C 2.221 178.623 176.600 -0.330 0.000 0.987 414 E CA 1.136 57.425 56.400 -0.185 0.000 0.799 414 E CB -0.218 29.381 29.700 -0.168 0.000 0.752 414 E HN 0.621 nan 8.360 nan 0.000 0.449 415 Q N -0.000 119.648 119.800 -0.253 0.000 2.152 415 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 415 Q C 1.916 177.843 176.000 -0.122 0.000 0.985 415 Q CA 1.657 57.325 55.803 -0.224 0.000 0.863 415 Q CB -0.137 28.699 28.738 0.163 0.000 0.904 415 Q HN 0.305 nan 8.270 nan 0.000 0.422 416 A N 0.424 123.197 122.820 -0.079 0.000 1.873 416 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 416 A C 1.608 178.893 177.584 -0.498 0.000 1.186 416 A CA 1.370 53.371 52.037 -0.059 0.000 0.616 416 A CB -1.162 17.896 19.000 0.097 0.000 0.823 416 A HN 0.640 nan 8.150 nan 0.000 0.442 420 F N 1.954 121.989 119.950 0.143 0.000 2.750 420 F HA 0.813 5.340 4.527 -0.000 0.000 0.297 420 F C 1.381 177.218 175.800 0.062 0.000 1.138 420 F CA -0.251 57.837 58.000 0.147 0.000 1.346 420 F CB 0.335 39.450 39.000 0.193 0.000 0.965 420 F HN 0.489 nan 8.300 nan 0.000 0.514 421 G N 0.078 108.833 108.800 -0.074 0.000 2.137 421 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.237 421 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.237 421 G C -0.635 173.880 174.900 -0.641 0.000 1.002 421 G CA -0.089 44.822 45.100 -0.314 0.000 0.702 421 G HN 0.494 nan 8.290 nan 0.000 0.515 422 Y N -1.074 119.140 120.300 -0.144 0.000 2.446 422 Y HA 0.536 5.086 4.550 -0.000 0.000 0.345 422 Y C 1.292 177.074 175.900 -0.197 0.000 0.984 422 Y CA -0.029 57.996 58.100 -0.125 0.000 1.058 422 Y CB 2.209 40.635 38.460 -0.057 0.000 1.220 422 Y HN 0.952 nan 8.280 nan 0.000 0.455 423 G N 1.424 110.216 108.800 -0.013 0.000 2.175 423 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 423 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 423 G C -0.477 174.346 174.900 -0.127 0.000 0.982 423 G CA 0.130 45.180 45.100 -0.082 0.000 0.641 423 G HN 0.806 nan 8.290 nan 0.000 0.527 424 L N -3.134 117.990 121.223 -0.166 0.000 2.376 424 L HA 0.981 5.320 4.340 -0.000 0.000 0.258 424 L C -0.751 176.027 176.870 -0.154 0.000 1.013 424 L CA -1.242 53.496 54.840 -0.170 0.000 0.822 424 L CB 1.920 43.806 42.059 -0.290 0.000 1.388 424 L HN 0.086 nan 8.230 nan 0.000 0.413 425 Q N 3.205 122.935 119.800 -0.116 0.000 2.379 425 Q HA 0.792 5.132 4.340 -0.000 0.000 0.278 425 Q C -1.456 174.491 176.000 -0.088 0.000 1.068 425 Q CA -0.847 54.899 55.803 -0.095 0.000 0.816 425 Q CB 3.496 32.198 28.738 -0.060 0.000 1.387 425 Q HN 0.802 nan 8.270 nan 0.000 0.413 426 L N -2.022 119.152 121.223 -0.081 0.000 2.671 426 L HA 0.738 5.078 4.340 -0.000 0.000 0.259 426 L C -0.579 176.258 176.870 -0.055 0.000 1.021 426 L CA -0.986 53.812 54.840 -0.071 0.000 0.871 426 L CB 1.956 43.963 42.059 -0.087 0.000 1.472 426 L HN 0.716 nan 8.230 nan 0.000 0.410 427 S N 0.588 116.260 115.700 -0.047 0.000 2.614 427 S HA 0.270 4.740 4.470 -0.000 0.000 0.265 427 S C 0.898 175.479 174.600 -0.032 0.000 1.303 427 S CA -0.474 57.700 58.200 -0.044 0.000 1.000 427 S CB 1.532 64.703 63.200 -0.047 0.000 0.935 427 S HN 0.779 nan 8.310 nan 0.000 0.551 428 L N 1.030 122.234 121.223 -0.032 0.000 2.051 428 L HA -0.095 4.245 4.340 -0.000 0.000 0.214 428 L C 2.196 179.067 176.870 0.001 0.000 1.076 428 L CA 1.716 56.546 54.840 -0.017 0.000 0.758 428 L CB -1.008 41.035 42.059 -0.026 0.000 0.890 428 L HN 0.841 nan 8.230 nan 0.000 0.433 429 L N -0.875 120.342 121.223 -0.011 0.000 2.046 429 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 429 L C 2.512 179.404 176.870 0.037 0.000 1.077 429 L CA 1.764 56.614 54.840 0.016 0.000 0.747 429 L CB -0.615 41.445 42.059 0.002 0.000 0.896 429 L HN 0.420 nan 8.230 nan 0.000 0.432 430 Q N -1.299 118.508 119.800 0.012 0.000 2.084 430 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 430 Q C 2.174 178.182 176.000 0.012 0.000 0.978 430 Q CA 1.694 57.495 55.803 -0.003 0.000 0.844 430 Q CB -0.346 28.368 28.738 -0.039 0.000 0.898 430 Q HN 0.438 nan 8.270 nan 0.000 0.426 431 L N 0.627 121.872 121.223 0.037 0.000 2.017 431 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 431 L C 2.170 179.187 176.870 0.245 0.000 1.073 431 L CA 2.089 56.999 54.840 0.117 0.000 0.745 431 L CB -0.872 41.249 42.059 0.103 0.000 0.894 431 L HN 0.125 nan 8.230 nan 0.000 0.432 432 A N -0.355 122.560 122.820 0.158 0.000 1.883 432 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 432 A C 2.554 180.272 177.584 0.224 0.000 1.186 432 A CA 1.941 54.085 52.037 0.179 0.000 0.624 432 A CB -0.743 18.320 19.000 0.106 0.000 0.822 432 A HN 0.513 nan 8.150 nan 0.000 0.444 433 R N -0.344 120.244 120.500 0.145 0.000 2.091 433 R HA -0.169 4.170 4.340 -0.000 0.000 0.238 433 R C 2.315 178.688 176.300 0.122 0.000 1.136 433 R CA 1.597 57.764 56.100 0.112 0.000 0.959 433 R CB -0.488 29.845 30.300 0.054 0.000 0.856 433 R HN 0.454 nan 8.270 nan 0.000 0.437 434 A N 0.177 123.054 122.820 0.095 0.000 1.917 434 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 434 A C 1.956 179.714 177.584 0.290 0.000 1.182 434 A CA 1.497 53.524 52.037 -0.016 0.000 0.633 434 A CB -0.977 17.818 19.000 -0.342 0.000 0.819 434 A HN 0.553 nan 8.150 nan 0.000 0.448 435 Y N 1.089 121.625 120.300 0.394 0.000 2.384 435 Y HA -0.221 4.329 4.550 -0.000 0.000 0.289 435 Y C 2.985 179.014 175.900 0.216 0.000 1.152 435 Y CA 1.720 60.055 58.100 0.392 0.000 1.258 435 Y CB -0.590 38.069 38.460 0.332 0.000 0.979 435 Y HN 0.567 nan 8.280 nan 0.000 0.549 436 T N -3.098 111.617 114.554 0.269 0.000 2.977 436 T HA -0.157 4.192 4.350 -0.000 0.000 0.271 436 T C 2.018 176.823 174.700 0.176 0.000 1.105 436 T CA 0.823 63.026 62.100 0.172 0.000 1.116 436 T CB -0.436 68.501 68.868 0.115 0.000 0.878 436 T HN 0.321 nan 8.240 nan 0.000 0.509 437 A N 1.453 124.399 122.820 0.210 0.000 1.969 437 A HA 0.253 4.573 4.320 -0.000 0.000 0.218 437 A C 2.364 180.105 177.584 0.261 0.000 1.169 437 A CA 0.973 53.157 52.037 0.245 0.000 0.635 437 A CB -0.646 18.529 19.000 0.291 0.000 0.810 437 A HN 0.563 nan 8.150 nan 0.000 0.445 438 L N -0.431 120.883 121.223 0.152 0.000 2.131 438 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 438 L C 2.919 179.675 176.870 -0.191 0.000 1.087 438 L CA 1.690 56.490 54.840 -0.067 0.000 0.767 438 L CB -0.732 41.186 42.059 -0.235 0.000 0.917 438 L HN 0.618 nan 8.230 nan 0.000 0.441 439 T N -4.720 109.727 114.554 -0.178 0.000 2.976 439 T HA -0.180 4.170 4.350 -0.000 0.000 0.257 439 T C 1.410 176.112 174.700 0.003 0.000 1.051 439 T CA 0.572 62.549 62.100 -0.206 0.000 1.141 439 T CB -0.338 68.435 68.868 -0.158 0.000 0.881 439 T HN 0.317 nan 8.240 nan 0.000 0.461 440 H N 1.842 120.893 119.070 -0.031 0.000 2.638 440 H HA 0.181 4.737 4.556 -0.000 0.000 0.293 440 H C -0.465 174.873 175.328 0.017 0.000 1.316 440 H CA -0.256 55.793 56.048 0.001 0.000 1.099 440 H CB -0.633 29.139 29.762 0.017 0.000 1.515 440 H HN 0.260 nan 8.280 nan 0.000 0.505 441 D N 1.059 121.412 120.400 -0.079 0.000 2.723 441 D HA -0.175 4.465 4.640 -0.000 0.000 0.236 441 D C 1.260 177.553 176.300 -0.012 0.000 1.138 441 D CA 1.286 55.236 54.000 -0.084 0.000 0.676 441 D CB -1.527 39.176 40.800 -0.162 0.000 1.069 441 D HN 0.903 nan 8.370 nan 0.000 0.430 442 G N -2.111 106.745 108.800 0.093 0.000 2.179 442 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.260 442 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.260 442 G C 0.327 175.295 174.900 0.113 0.000 0.977 442 G CA 0.231 45.460 45.100 0.215 0.000 0.641 442 G HN 0.642 nan 8.290 nan 0.000 0.533 443 V N 1.788 121.747 119.914 0.074 0.000 2.311 443 V HA 0.570 4.690 4.120 -0.000 0.000 0.275 443 V C 0.593 176.775 176.094 0.148 0.000 1.022 443 V CA -0.746 61.605 62.300 0.085 0.000 0.830 443 V CB 1.366 33.237 31.823 0.081 0.000 1.012 443 V HN 0.462 nan 8.190 nan 0.000 0.452 444 L N 6.979 128.237 121.223 0.059 0.000 2.462 444 L HA 0.301 4.641 4.340 -0.000 0.000 0.272 444 L C -0.336 176.558 176.870 0.039 0.000 1.166 444 L CA 0.868 55.730 54.840 0.036 0.000 0.880 444 L CB 0.213 42.242 42.059 -0.049 0.000 1.142 444 L HN 0.486 nan 8.230 nan 0.000 0.473 445 L N 7.558 128.801 121.223 0.034 0.000 2.322 445 L HA 0.573 4.913 4.340 -0.000 0.000 0.279 445 L C -1.983 174.881 176.870 -0.009 0.000 1.036 445 L CA -1.999 52.838 54.840 -0.006 0.000 0.807 445 L CB 1.511 43.527 42.059 -0.072 0.000 1.226 445 L HN 0.559 nan 8.230 nan 0.000 0.433 446 P HA 0.127 nan 4.420 nan 0.000 0.271 446 P C -0.724 176.575 177.300 -0.002 0.000 1.216 446 P CA -0.205 62.891 63.100 -0.006 0.000 0.776 446 P CB 0.779 32.470 31.700 -0.015 0.000 0.881 447 L N 1.639 122.881 121.223 0.031 0.000 2.453 447 L HA 0.273 4.613 4.340 -0.000 0.000 0.261 447 L C 0.868 177.749 176.870 0.018 0.000 1.179 447 L CA 0.146 55.018 54.840 0.054 0.000 0.813 447 L CB 0.395 42.528 42.059 0.122 0.000 1.110 447 L HN 0.402 nan 8.230 nan 0.000 0.466 448 S N 0.599 116.301 115.700 0.002 0.000 2.557 448 S HA 0.357 4.827 4.470 -0.000 0.000 0.291 448 S C 0.164 174.740 174.600 -0.040 0.000 1.116 448 S CA -0.610 57.514 58.200 -0.127 0.000 0.992 448 S CB 1.367 64.475 63.200 -0.152 0.000 1.028 448 S HN 0.507 nan 8.310 nan 0.000 0.484 449 F N 0.659 120.580 119.950 -0.048 0.000 2.727 449 F HA 0.503 5.030 4.527 -0.000 0.000 0.302 449 F C 0.512 176.298 175.800 -0.023 0.000 1.097 449 F CA -0.497 57.486 58.000 -0.028 0.000 1.330 449 F CB 0.098 38.961 39.000 -0.229 0.000 1.084 449 F HN 0.470 nan 8.300 nan 0.000 0.578 450 E N 2.224 122.155 120.200 -0.448 0.000 2.183 450 E HA 0.206 4.556 4.350 -0.000 0.000 0.271 450 E C -0.688 175.813 176.600 -0.165 0.000 0.919 450 E CA -0.938 55.287 56.400 -0.291 0.000 0.781 450 E CB 1.120 30.520 29.700 -0.501 0.000 1.140 450 E HN 0.151 nan 8.360 nan 0.000 0.402 451 K N 3.434 123.789 120.400 -0.076 0.000 2.472 451 K HA -0.021 4.299 4.320 -0.000 0.000 0.280 451 K C -0.637 175.923 176.600 -0.066 0.000 1.028 451 K CA 0.128 56.386 56.287 -0.048 0.000 1.045 451 K CB 0.507 32.995 32.500 -0.021 0.000 0.902 451 K HN 0.436 nan 8.250 nan 0.000 0.478 452 Q N 2.506 122.272 119.800 -0.058 0.000 2.245 452 Q HA 0.233 4.573 4.340 -0.000 0.000 0.256 452 Q C 0.443 176.421 176.000 -0.037 0.000 0.942 452 Q CA -0.166 55.602 55.803 -0.058 0.000 0.896 452 Q CB 1.897 30.596 28.738 -0.065 0.000 1.272 452 Q HN 0.793 nan 8.270 nan 0.000 0.442 453 A N 2.225 125.025 122.820 -0.033 0.000 1.929 453 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 453 A C 0.855 178.429 177.584 -0.017 0.000 1.176 453 A CA 1.455 53.480 52.037 -0.021 0.000 0.628 453 A CB 0.230 19.219 19.000 -0.018 0.000 0.816 453 A HN 0.531 nan 8.150 nan 0.000 0.444 454 V N -5.313 114.588 119.914 -0.022 0.000 3.130 454 V HA 0.838 4.958 4.120 -0.000 0.000 0.310 454 V C 0.030 176.106 176.094 -0.030 0.000 1.158 454 V CA -1.199 61.092 62.300 -0.016 0.000 1.029 454 V CB 0.934 32.753 31.823 -0.007 0.000 1.057 454 V HN 0.756 nan 8.190 nan 0.000 0.436 455 A N 2.359 125.161 122.820 -0.030 0.000 2.511 455 A HA 0.679 4.999 4.320 -0.000 0.000 0.242 455 A C -1.952 175.605 177.584 -0.045 0.000 1.069 455 A CA -0.664 51.334 52.037 -0.065 0.000 0.763 455 A CB -0.890 18.051 19.000 -0.099 0.000 1.001 455 A HN 0.863 nan 8.150 nan 0.000 0.498 456 P HA 0.189 nan 4.420 nan 0.000 0.273 456 P C -0.601 176.693 177.300 -0.010 0.000 1.250 456 P CA -0.423 62.653 63.100 -0.039 0.000 0.793 456 P CB 0.359 32.028 31.700 -0.051 0.000 1.011 457 Q N 0.153 119.953 119.800 0.001 0.000 2.314 457 Q HA 0.417 4.757 4.340 -0.000 0.000 0.258 457 Q C 0.660 176.670 176.000 0.018 0.000 0.954 457 Q CA 0.258 56.074 55.803 0.021 0.000 0.890 457 Q CB 0.753 29.498 28.738 0.012 0.000 1.210 457 Q HN 0.634 nan 8.270 nan 0.000 0.410 458 G N 1.393 110.219 108.800 0.044 0.000 3.039 458 G HA2 0.516 4.476 3.960 -0.000 0.000 0.159 458 G HA3 0.516 4.476 3.960 -0.000 0.000 0.159 458 G C -0.999 173.911 174.900 0.016 0.000 1.284 458 G CA -0.427 44.693 45.100 0.033 0.000 0.996 458 G HN 0.423 nan 8.290 nan 0.000 0.592 459 K N 0.176 120.579 120.400 0.006 0.000 2.601 459 K HA 0.373 4.693 4.320 -0.000 0.000 0.249 459 K C -0.637 175.945 176.600 -0.031 0.000 0.966 459 K CA -0.710 55.564 56.287 -0.022 0.000 0.827 459 K CB 1.817 34.288 32.500 -0.048 0.000 1.178 459 K HN 0.459 nan 8.250 nan 0.000 0.437 460 R N 5.584 126.068 120.500 -0.027 0.000 2.404 460 R HA 0.086 4.426 4.340 -0.000 0.000 0.315 460 R C 0.438 176.685 176.300 -0.088 0.000 1.032 460 R CA 0.063 56.144 56.100 -0.033 0.000 0.992 460 R CB 0.325 30.619 30.300 -0.012 0.000 0.959 460 R HN 0.637 nan 8.270 nan 0.000 0.428 461 I N 4.100 124.571 120.570 -0.164 0.000 3.445 461 I HA 0.163 4.333 4.170 -0.000 0.000 0.288 461 I C 0.032 175.858 176.117 -0.484 0.000 1.198 461 I CA 0.451 61.516 61.300 -0.392 0.000 1.417 461 I CB -0.295 37.326 38.000 -0.631 0.000 1.205 461 I HN 0.438 nan 8.210 nan 0.000 0.448 462 F N 0.654 120.649 119.950 0.076 0.000 2.620 462 F HA 0.459 4.986 4.527 -0.000 0.000 0.320 462 F C 0.557 176.372 175.800 0.026 0.000 1.069 462 F CA -1.258 56.778 58.000 0.059 0.000 0.953 462 F CB 0.781 39.818 39.000 0.062 0.000 1.322 462 F HN -0.362 nan 8.300 nan 0.000 0.479 463 K N 0.743 121.283 120.400 0.233 0.000 2.258 463 K HA 0.137 4.457 4.320 -0.000 0.000 0.264 463 K C 0.181 176.839 176.600 0.096 0.000 1.007 463 K CA -0.406 55.951 56.287 0.118 0.000 0.941 463 K CB 0.790 33.338 32.500 0.080 0.000 0.966 463 K HN 0.671 nan 8.250 nan 0.000 0.480 467 A N 2.057 124.824 122.820 -0.089 0.000 1.883 467 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 467 A C 2.183 179.717 177.584 -0.082 0.000 1.186 467 A CA 2.015 53.989 52.037 -0.104 0.000 0.624 467 A CB -0.628 18.366 19.000 -0.009 0.000 0.822 467 A HN 0.359 nan 8.150 nan 0.000 0.444 468 R N -0.215 120.258 120.500 -0.045 0.000 2.080 468 R HA -0.195 4.144 4.340 -0.000 0.000 0.236 468 R C 2.140 178.430 176.300 -0.016 0.000 1.137 468 R CA 2.061 58.148 56.100 -0.021 0.000 0.943 468 R CB -0.386 29.909 30.300 -0.010 0.000 0.846 468 R HN 0.743 nan 8.270 nan 0.000 0.431 469 E N -0.469 119.712 120.200 -0.032 0.000 2.049 469 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 469 E C 2.023 178.601 176.600 -0.037 0.000 1.007 469 E CA 1.764 58.145 56.400 -0.032 0.000 0.809 469 E CB -0.095 29.578 29.700 -0.044 0.000 0.749 469 E HN 0.146 nan 8.360 nan 0.000 0.450 470 V N 1.109 120.976 119.914 -0.079 0.000 2.295 470 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 470 V C 2.288 178.386 176.094 0.008 0.000 1.049 470 V CA 1.788 64.034 62.300 -0.089 0.000 1.024 470 V CB -0.544 31.150 31.823 -0.214 0.000 0.648 470 V HN 0.206 nan 8.190 nan 0.000 0.447 471 R N 0.243 120.774 120.500 0.052 0.000 2.096 471 R HA -0.212 4.128 4.340 -0.000 0.000 0.240 471 R C 2.304 178.721 176.300 0.195 0.000 1.139 471 R CA 2.007 58.246 56.100 0.232 0.000 0.952 471 R CB -0.528 29.863 30.300 0.152 0.000 0.854 471 R HN 0.542 nan 8.270 nan 0.000 0.436 472 N N 0.465 119.225 118.700 0.100 0.000 2.069 472 N HA -0.127 4.613 4.740 -0.000 0.000 0.191 472 N C 0.773 176.308 175.510 0.043 0.000 1.031 472 N CA 0.784 53.875 53.050 0.068 0.000 0.852 472 N CB -0.503 38.008 38.487 0.040 0.000 1.018 472 N HN -0.030 nan 8.380 nan 0.000 0.423 476 S N 0.965 116.662 115.700 -0.004 0.000 2.440 476 S HA -0.154 4.316 4.470 -0.000 0.000 0.238 476 S C 1.678 176.272 174.600 -0.011 0.000 1.010 476 S CA 1.784 59.980 58.200 -0.007 0.000 0.972 476 S CB -0.293 62.898 63.200 -0.016 0.000 0.774 476 S HN 0.434 nan 8.310 nan 0.000 0.501 477 V N 2.577 122.476 119.914 -0.025 0.000 2.515 477 V HA -0.096 4.024 4.120 -0.000 0.000 0.250 477 V C 2.845 178.946 176.094 0.012 0.000 1.058 477 V CA 1.907 64.190 62.300 -0.029 0.000 1.064 477 V CB -1.225 30.546 31.823 -0.087 0.000 0.675 477 V HN 0.914 nan 8.190 nan 0.000 0.461 478 T N -3.302 111.267 114.554 0.025 0.000 3.040 478 T HA 0.205 4.555 4.350 -0.000 0.000 0.250 478 T C 0.519 175.258 174.700 0.065 0.000 1.058 478 T CA -0.143 62.002 62.100 0.075 0.000 0.988 478 T CB 0.098 69.024 68.868 0.096 0.000 0.993 478 T HN 0.517 nan 8.240 nan 0.000 0.519 479 E N 2.198 122.423 120.200 0.043 0.000 2.280 479 E HA 0.377 4.726 4.350 -0.000 0.000 0.264 479 E C -2.704 173.915 176.600 0.032 0.000 1.064 479 E CA -2.782 53.640 56.400 0.037 0.000 0.900 479 E CB 0.567 30.283 29.700 0.027 0.000 1.123 479 E HN 0.115 nan 8.360 nan 0.000 0.418 480 P HA -0.081 nan 4.420 nan 0.000 0.263 480 P C 0.515 177.824 177.300 0.015 0.000 1.175 480 P CA 1.164 64.279 63.100 0.024 0.000 0.761 480 P CB 0.286 31.997 31.700 0.018 0.000 0.794 481 G N 1.459 110.268 108.800 0.016 0.000 2.195 481 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.246 481 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.246 481 G C 0.580 175.483 174.900 0.006 0.000 0.984 481 G CA -0.133 44.971 45.100 0.006 0.000 0.633 481 G HN 0.907 nan 8.290 nan 0.000 0.525 482 G N -0.818 107.994 108.800 0.020 0.000 2.502 482 G HA2 0.579 4.539 3.960 -0.000 0.000 0.305 482 G HA3 0.579 4.539 3.960 -0.000 0.000 0.305 482 G C 1.116 176.051 174.900 0.058 0.000 1.190 482 G CA 0.965 46.079 45.100 0.023 0.000 0.933 482 G HN 1.024 nan 8.290 nan 0.000 0.503 483 T N -3.168 111.428 114.554 0.069 0.000 3.081 483 T HA 0.212 4.562 4.350 -0.000 0.000 0.255 483 T C 1.315 176.140 174.700 0.208 0.000 1.113 483 T CA 0.790 62.975 62.100 0.142 0.000 1.082 483 T CB 0.435 69.400 68.868 0.161 0.000 0.939 483 T HN 0.784 nan 8.240 nan 0.000 0.506 484 G N 1.475 110.360 108.800 0.143 0.000 4.864 484 G HA2 0.343 4.303 3.960 -0.000 0.000 0.280 484 G HA3 0.343 4.303 3.960 -0.000 0.000 0.280 484 G C 0.907 175.968 174.900 0.268 0.000 1.239 484 G CA 0.119 45.370 45.100 0.250 0.000 0.951 484 G HN 0.418 nan 8.290 nan 0.000 0.583 485 T N -2.515 112.147 114.554 0.181 0.000 2.915 485 T HA -0.002 4.347 4.350 -0.000 0.000 0.269 485 T C 2.410 177.175 174.700 0.108 0.000 1.071 485 T CA 1.428 63.604 62.100 0.126 0.000 1.132 485 T CB 0.088 69.010 68.868 0.091 0.000 0.878 485 T HN 0.335 nan 8.240 nan 0.000 0.479 486 A N 1.282 124.163 122.820 0.102 0.000 2.119 486 A HA 0.391 4.711 4.320 -0.000 0.000 0.217 486 A C 2.422 179.963 177.584 -0.071 0.000 1.153 486 A CA 0.965 53.013 52.037 0.017 0.000 0.692 486 A CB -1.064 17.941 19.000 0.008 0.000 0.799 486 A HN 0.615 nan 8.150 nan 0.000 0.458 487 G N -0.798 107.958 108.800 -0.073 0.000 2.985 487 G HA2 0.380 4.340 3.960 -0.000 0.000 0.209 487 G HA3 0.380 4.340 3.960 -0.000 0.000 0.209 487 G C 0.660 175.687 174.900 0.211 0.000 1.165 487 G CA 0.456 45.531 45.100 -0.043 0.000 0.776 487 G HN 0.731 nan 8.290 nan 0.000 0.541 488 A N 0.322 123.224 122.820 0.138 0.000 2.548 488 A HA 0.464 4.784 4.320 -0.000 0.000 0.247 488 A C -0.113 177.535 177.584 0.106 0.000 1.067 488 A CA 0.164 52.277 52.037 0.126 0.000 0.757 488 A CB 0.456 19.510 19.000 0.090 0.000 0.996 488 A HN 0.243 nan 8.150 nan 0.000 0.504 489 V N 3.937 123.928 119.914 0.129 0.000 2.417 489 V HA 0.158 4.278 4.120 -0.000 0.000 0.291 489 V C 0.101 176.295 176.094 0.166 0.000 1.024 489 V CA -0.669 61.702 62.300 0.118 0.000 0.861 489 V CB 1.497 33.375 31.823 0.091 0.000 0.985 489 V HN 0.986 nan 8.190 nan 0.000 0.436 490 D N 3.691 124.162 120.400 0.117 0.000 2.487 490 D HA 0.373 5.012 4.640 -0.000 0.000 0.243 490 D C 1.182 177.540 176.300 0.097 0.000 1.154 490 D CA 2.162 56.213 54.000 0.084 0.000 0.876 490 D CB 0.739 41.567 40.800 0.047 0.000 1.161 490 D HN 0.969 nan 8.370 nan 0.000 0.478 491 G N 2.245 111.039 108.800 -0.010 0.000 2.175 491 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 491 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 491 G C 0.147 174.782 174.900 -0.441 0.000 0.982 491 G CA 0.017 44.983 45.100 -0.224 0.000 0.641 491 G HN 0.457 nan 8.290 nan 0.000 0.527 492 F N 0.643 120.607 119.950 0.024 0.000 2.599 492 F HA 0.531 5.058 4.527 -0.000 0.000 0.311 492 F C -0.598 175.228 175.800 0.043 0.000 1.076 492 F CA -1.077 56.944 58.000 0.036 0.000 0.937 492 F CB 1.751 40.773 39.000 0.037 0.000 1.282 492 F HN -0.158 nan 8.300 nan 0.000 0.460 493 D N 2.122 122.686 120.400 0.274 0.000 2.249 493 D HA 0.436 5.076 4.640 -0.000 0.000 0.246 493 D C -0.830 175.576 176.300 0.178 0.000 1.114 493 D CA 0.072 54.181 54.000 0.181 0.000 0.854 493 D CB 2.126 43.009 40.800 0.138 0.000 1.132 493 D HN 0.069 nan 8.370 nan 0.000 0.461 494 V N 1.756 121.738 119.914 0.114 0.000 2.444 494 V HA 0.518 4.638 4.120 -0.000 0.000 0.294 494 V C 0.696 176.728 176.094 -0.104 0.000 1.022 494 V CA -0.907 61.421 62.300 0.046 0.000 0.850 494 V CB 1.953 33.868 31.823 0.154 0.000 0.992 494 V HN 0.587 nan 8.190 nan 0.000 0.426 495 G N 3.198 111.749 108.800 -0.414 0.000 2.353 495 G HA2 0.734 4.694 3.960 -0.000 0.000 0.284 495 G HA3 0.734 4.694 3.960 -0.000 0.000 0.284 495 G C -0.327 174.120 174.900 -0.754 0.000 1.172 495 G CA 0.314 45.027 45.100 -0.646 0.000 0.854 495 G HN 1.213 nan 8.290 nan 0.000 0.485 496 A N 2.462 125.021 122.820 -0.436 0.000 2.610 496 A HA 0.896 5.216 4.320 -0.000 0.000 0.291 496 A C -0.816 176.511 177.584 -0.429 0.000 1.086 496 A CA -0.827 50.917 52.037 -0.488 0.000 0.677 496 A CB 1.945 20.632 19.000 -0.521 0.000 1.278 496 A HN 0.546 nan 8.150 nan 0.000 0.414 497 K N -0.093 119.960 120.400 -0.578 0.000 2.477 497 K HA 0.817 5.137 4.320 -0.000 0.000 0.255 497 K C -1.302 174.840 176.600 -0.763 0.000 0.952 497 K CA -0.433 55.578 56.287 -0.461 0.000 0.826 497 K CB 2.272 34.678 32.500 -0.156 0.000 1.331 497 K HN 0.866 nan 8.250 nan 0.000 0.437 498 T N -0.687 113.527 114.554 -0.566 0.000 2.853 498 T HA 0.784 5.134 4.350 -0.000 0.000 0.311 498 T C -1.228 173.272 174.700 -0.335 0.000 1.307 498 T CA -0.184 61.568 62.100 -0.580 0.000 1.019 498 T CB 1.754 70.180 68.868 -0.735 0.000 1.264 498 T HN 0.830 nan 8.240 nan 0.000 0.497 499 G N 0.801 109.378 108.800 -0.373 0.000 2.322 499 G HA2 0.523 4.483 3.960 -0.000 0.000 0.295 499 G HA3 0.523 4.483 3.960 -0.000 0.000 0.295 499 G C -1.535 173.268 174.900 -0.161 0.000 1.369 499 G CA -0.451 44.515 45.100 -0.224 0.000 0.821 499 G HN 0.804 nan 8.290 nan 0.000 0.536 500 T N 0.225 114.807 114.554 0.045 0.000 3.011 500 T HA 0.716 5.066 4.350 -0.000 0.000 0.303 500 T C -0.110 174.727 174.700 0.229 0.000 0.997 500 T CA 0.290 62.454 62.100 0.107 0.000 1.007 500 T CB 1.417 70.362 68.868 0.127 0.000 1.017 500 T HN 1.426 nan 8.240 nan 0.000 0.443 501 A N 3.524 126.483 122.820 0.231 0.000 2.324 501 A HA 0.802 5.122 4.320 -0.000 0.000 0.330 501 A C 0.373 178.119 177.584 0.270 0.000 1.165 501 A CA -0.970 51.260 52.037 0.322 0.000 0.813 501 A CB 0.731 19.879 19.000 0.247 0.000 1.197 501 A HN 0.923 nan 8.150 nan 0.000 0.484 502 R N 1.770 122.405 120.500 0.225 0.000 2.543 502 R HA 0.521 4.861 4.340 -0.000 0.000 0.268 502 R C -0.430 175.862 176.300 -0.013 0.000 1.067 502 R CA -0.533 55.561 56.100 -0.010 0.000 1.142 502 R CB 0.771 30.989 30.300 -0.136 0.000 1.110 502 R HN 0.593 nan 8.270 nan 0.000 0.549 513 K N 0.224 120.425 120.400 -0.332 0.000 2.427 513 K HA 0.484 4.804 4.320 -0.000 0.000 0.252 513 K C -1.777 174.556 176.600 -0.445 0.000 0.931 513 K CA -0.529 55.639 56.287 -0.199 0.000 0.793 513 K CB 1.671 34.124 32.500 -0.079 0.000 1.211 513 K HN 0.168 nan 8.250 nan 0.000 0.426 514 H N -1.002 118.119 119.070 0.085 0.000 2.946 514 H HA 0.486 5.042 4.556 -0.000 0.000 0.365 514 H C -1.185 174.185 175.328 0.070 0.000 1.197 514 H CA -0.929 55.170 56.048 0.086 0.000 1.131 514 H CB 1.714 31.552 29.762 0.127 0.000 1.849 514 H HN 0.096 nan 8.280 nan 0.000 0.555 515 V N 1.316 121.336 119.914 0.177 0.000 2.378 515 V HA 0.618 4.738 4.120 -0.000 0.000 0.288 515 V C -0.116 176.024 176.094 0.077 0.000 1.016 515 V CA -0.783 61.575 62.300 0.097 0.000 0.840 515 V CB 1.020 32.872 31.823 0.049 0.000 0.994 515 V HN 0.931 nan 8.190 nan 0.000 0.431 516 A N 3.891 126.735 122.820 0.040 0.000 2.301 516 A HA 0.815 5.135 4.320 -0.000 0.000 0.298 516 A C 0.162 177.725 177.584 -0.035 0.000 1.185 516 A CA -0.232 51.793 52.037 -0.019 0.000 0.830 516 A CB 0.685 19.654 19.000 -0.052 0.000 1.112 516 A HN 0.720 nan 8.150 nan 0.000 0.508 517 T N 1.651 116.163 114.554 -0.071 0.000 2.893 517 T HA 0.645 4.995 4.350 -0.000 0.000 0.293 517 T C -1.584 173.073 174.700 -0.071 0.000 1.027 517 T CA -0.087 61.979 62.100 -0.057 0.000 0.988 517 T CB 0.895 69.720 68.868 -0.071 0.000 1.043 517 T HN 0.494 nan 8.240 nan 0.000 0.461 518 F N 2.856 122.696 119.950 -0.184 0.000 2.588 518 F HA 0.757 5.284 4.527 -0.000 0.000 0.318 518 F C -1.440 174.172 175.800 -0.313 0.000 1.155 518 F CA -0.976 56.850 58.000 -0.289 0.000 0.967 518 F CB 1.115 39.941 39.000 -0.291 0.000 1.236 518 F HN 0.547 nan 8.300 nan 0.000 0.455 519 I N 4.320 124.618 120.570 -0.454 0.000 2.802 519 I HA 0.919 5.089 4.170 -0.000 0.000 0.298 519 I C -0.906 174.885 176.117 -0.544 0.000 1.176 519 I CA -0.325 60.753 61.300 -0.369 0.000 1.025 519 I CB 2.168 39.892 38.000 -0.461 0.000 1.243 519 I HN 0.741 nan 8.210 nan 0.000 0.424 520 G N 4.983 113.640 108.800 -0.238 0.000 2.451 520 G HA2 0.539 4.499 3.960 -0.000 0.000 0.292 520 G HA3 0.539 4.499 3.960 -0.000 0.000 0.292 520 G C -1.900 173.116 174.900 0.195 0.000 1.427 520 G CA -0.626 44.365 45.100 -0.183 0.000 0.792 520 G HN 0.723 nan 8.290 nan 0.000 0.498 521 F N -1.622 118.468 119.950 0.232 0.000 2.629 521 F HA 0.973 5.500 4.527 -0.000 0.000 0.316 521 F C -0.073 175.816 175.800 0.148 0.000 1.081 521 F CA -1.140 56.968 58.000 0.181 0.000 0.954 521 F CB 1.911 41.008 39.000 0.163 0.000 1.337 521 F HN 1.276 nan 8.300 nan 0.000 0.474 522 A N 0.759 123.763 122.820 0.307 0.000 2.605 522 A HA 0.781 5.101 4.320 -0.000 0.000 0.294 522 A C -3.348 174.283 177.584 0.078 0.000 1.062 522 A CA -1.804 50.320 52.037 0.144 0.000 0.682 522 A CB 1.302 20.259 19.000 -0.071 0.000 1.278 522 A HN 0.472 nan 8.150 nan 0.000 0.410 523 P HA 0.320 nan 4.420 nan 0.000 0.271 523 P C 1.049 178.512 177.300 0.272 0.000 1.233 523 P CA 0.718 63.956 63.100 0.231 0.000 0.764 523 P CB 1.125 33.010 31.700 0.308 0.000 0.825 524 A N 5.118 128.121 122.820 0.304 0.000 1.915 524 A HA -0.310 4.009 4.320 -0.000 0.000 0.220 524 A C 2.107 179.867 177.584 0.294 0.000 1.198 524 A CA 1.982 54.261 52.037 0.403 0.000 0.647 524 A CB -1.098 18.071 19.000 0.281 0.000 0.825 524 A HN 0.508 nan 8.150 nan 0.000 0.456 525 K N -1.037 119.482 120.400 0.197 0.000 2.025 525 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 525 K C -0.305 176.359 176.600 0.106 0.000 1.049 525 K CA 1.464 57.830 56.287 0.131 0.000 0.933 525 K CB -0.070 32.494 32.500 0.106 0.000 0.714 525 K HN 0.571 nan 8.250 nan 0.000 0.438 526 N N 0.992 119.765 118.700 0.122 0.000 2.841 526 N HA 0.209 4.949 4.740 -0.000 0.000 0.257 526 N C -2.827 172.749 175.510 0.109 0.000 1.396 526 N CA -1.326 51.782 53.050 0.097 0.000 0.823 526 N CB 1.686 40.227 38.487 0.090 0.000 1.162 526 N HN 0.008 nan 8.380 nan 0.000 0.503 527 P HA 0.212 nan 4.420 nan 0.000 0.275 527 P C 0.270 177.626 177.300 0.094 0.000 1.228 527 P CA -0.344 62.833 63.100 0.127 0.000 0.786 527 P CB 1.483 33.228 31.700 0.076 0.000 0.927 528 R N 0.868 121.421 120.500 0.088 0.000 2.310 528 R HA 0.268 4.608 4.340 -0.000 0.000 0.199 528 R C -0.125 176.208 176.300 0.055 0.000 0.891 528 R CA 0.406 56.541 56.100 0.059 0.000 1.060 528 R CB 0.236 30.558 30.300 0.036 0.000 1.188 528 R HN 0.291 nan 8.270 nan 0.000 0.607 529 V N 2.137 122.090 119.914 0.066 0.000 2.709 529 V HA 0.469 4.589 4.120 -0.000 0.000 0.308 529 V C -0.285 175.897 176.094 0.147 0.000 1.062 529 V CA -0.819 61.520 62.300 0.064 0.000 0.901 529 V CB 2.759 34.577 31.823 -0.010 0.000 1.003 529 V HN -0.027 nan 8.190 nan 0.000 0.425 530 I N 3.937 124.601 120.570 0.156 0.000 2.377 530 I HA 0.571 4.741 4.170 -0.000 0.000 0.293 530 I C -0.696 175.515 176.117 0.156 0.000 0.987 530 I CA -0.693 60.737 61.300 0.216 0.000 1.185 530 I CB 1.935 40.067 38.000 0.219 0.000 1.341 530 I HN 0.284 nan 8.210 nan 0.000 0.455 531 V N 5.487 125.532 119.914 0.219 0.000 2.531 531 V HA 0.743 4.863 4.120 -0.000 0.000 0.301 531 V C -0.173 176.092 176.094 0.284 0.000 1.034 531 V CA -0.547 61.871 62.300 0.198 0.000 0.865 531 V CB 1.662 33.505 31.823 0.034 0.000 0.995 531 V HN 0.810 nan 8.190 nan 0.000 0.424 532 A N 4.641 127.556 122.820 0.159 0.000 2.330 532 A HA 0.917 5.237 4.320 -0.000 0.000 0.313 532 A C -1.087 176.560 177.584 0.105 0.000 1.124 532 A CA -0.546 51.551 52.037 0.100 0.000 0.774 532 A CB 1.699 20.713 19.000 0.024 0.000 1.198 532 A HN 0.696 nan 8.150 nan 0.000 0.465 533 V N 2.161 122.146 119.914 0.118 0.000 2.638 533 V HA 0.746 4.866 4.120 -0.000 0.000 0.306 533 V C -0.050 176.074 176.094 0.051 0.000 1.052 533 V CA -0.228 62.125 62.300 0.090 0.000 0.885 533 V CB 2.134 34.036 31.823 0.130 0.000 0.999 533 V HN 1.131 nan 8.190 nan 0.000 0.424 534 T N 2.789 117.355 114.554 0.020 0.000 2.861 534 T HA 0.775 5.125 4.350 -0.000 0.000 0.287 534 T C -1.002 173.699 174.700 0.002 0.000 1.003 534 T CA -0.677 61.425 62.100 0.004 0.000 0.977 534 T CB 1.815 70.678 68.868 -0.010 0.000 0.996 534 T HN 0.306 nan 8.240 nan 0.000 0.448 535 I N 2.424 122.995 120.570 0.001 0.000 2.418 535 I HA 0.376 4.546 4.170 -0.000 0.000 0.287 535 I C -0.577 175.548 176.117 0.013 0.000 1.008 535 I CA -0.549 60.754 61.300 0.004 0.000 1.104 535 I CB 1.566 39.564 38.000 -0.004 0.000 1.264 535 I HN 0.790 nan 8.210 nan 0.000 0.438 536 D N 6.426 126.835 120.400 0.016 0.000 2.313 536 D HA 0.214 4.854 4.640 -0.000 0.000 0.239 536 D C -0.042 176.282 176.300 0.041 0.000 1.142 536 D CA 0.324 54.339 54.000 0.025 0.000 0.847 536 D CB 0.591 41.396 40.800 0.008 0.000 1.082 536 D HN 0.508 nan 8.370 nan 0.000 0.480 537 E N 1.871 122.114 120.200 0.071 0.000 2.240 537 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 537 E C -2.143 174.505 176.600 0.080 0.000 1.385 537 E CA -0.085 56.375 56.400 0.100 0.000 0.686 537 E CB -1.102 28.640 29.700 0.070 0.000 1.125 537 E HN 0.451 nan 8.360 nan 0.000 0.359 538 P HA -0.068 nan 4.420 nan 0.000 0.268 538 P C 0.635 177.879 177.300 -0.093 0.000 1.205 538 P CA 0.437 63.520 63.100 -0.030 0.000 0.771 538 P CB 1.133 32.749 31.700 -0.139 0.000 0.858 539 T N -1.152 113.327 114.554 -0.124 0.000 2.986 539 T HA 0.496 4.846 4.350 -0.000 0.000 0.264 539 T C 0.504 175.047 174.700 -0.262 0.000 0.964 539 T CA -0.110 61.906 62.100 -0.141 0.000 0.895 539 T CB 0.261 69.105 68.868 -0.040 0.000 1.163 539 T HN 0.525 nan 8.240 nan 0.000 0.517 540 A N 0.835 123.476 122.820 -0.300 0.000 2.401 540 A HA 0.691 5.011 4.320 -0.000 0.000 0.310 540 A C -0.301 177.046 177.584 -0.395 0.000 1.075 540 A CA -0.780 50.956 52.037 -0.501 0.000 0.746 540 A CB 0.275 18.891 19.000 -0.639 0.000 1.277 540 A HN 0.559 nan 8.150 nan 0.000 0.425 541 H N -0.372 118.588 119.070 -0.183 0.000 2.770 541 H HA -0.005 4.551 4.556 -0.000 0.000 0.309 541 H C 0.712 176.071 175.328 0.051 0.000 1.206 541 H CA 1.837 57.838 56.048 -0.078 0.000 1.147 541 H CB -1.517 28.076 29.762 -0.280 0.000 1.422 541 H HN 2.425 nan 8.280 nan 0.000 0.420 542 G N -2.216 106.525 108.800 -0.099 0.000 2.587 542 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 542 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 542 G C -0.296 174.390 174.900 -0.358 0.000 1.236 542 G CA -0.283 44.748 45.100 -0.116 0.000 0.820 542 G HN 0.168 nan 8.290 nan 0.000 0.645 543 Y N -0.801 119.492 120.300 -0.010 0.000 2.526 543 Y HA 0.338 4.888 4.550 -0.000 0.000 0.265 543 Y C 1.259 177.151 175.900 -0.014 0.000 1.092 543 Y CA -0.033 58.027 58.100 -0.066 0.000 1.277 543 Y CB 0.334 38.682 38.460 -0.185 0.000 1.228 543 Y HN 0.651 nan 8.280 nan 0.000 0.507 544 Y N 1.812 122.156 120.300 0.072 0.000 2.442 544 Y HA 0.279 4.829 4.550 -0.000 0.000 0.330 544 Y C 1.575 177.500 175.900 0.041 0.000 1.129 544 Y CA -0.278 57.854 58.100 0.053 0.000 1.365 544 Y CB 1.145 39.641 38.460 0.060 0.000 1.233 544 Y HN 0.227 nan 8.280 nan 0.000 0.529 545 G N 3.744 112.195 108.800 -0.583 0.000 2.503 545 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.221 545 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.221 545 G C 1.622 176.414 174.900 -0.180 0.000 1.131 545 G CA 0.924 45.796 45.100 -0.381 0.000 0.756 545 G HN 0.963 nan 8.290 nan 0.000 0.572 546 G N -0.485 108.125 108.800 -0.315 0.000 2.443 546 G HA2 0.013 3.973 3.960 -0.000 0.000 0.219 546 G HA3 0.013 3.973 3.960 -0.000 0.000 0.219 546 G C 1.535 176.539 174.900 0.174 0.000 1.131 546 G CA 1.102 46.319 45.100 0.194 0.000 0.775 546 G HN 0.380 nan 8.290 nan 0.000 0.547 547 V N -0.178 119.831 119.914 0.159 0.000 3.263 547 V HA 0.031 4.151 4.120 -0.000 0.000 0.248 547 V C 2.495 178.624 176.094 0.057 0.000 1.145 547 V CA 1.237 63.623 62.300 0.144 0.000 1.107 547 V CB 1.057 33.002 31.823 0.204 0.000 0.797 547 V HN 0.333 nan 8.190 nan 0.000 0.467 548 V N -1.303 118.558 119.914 -0.088 0.000 3.048 548 V HA 0.399 4.519 4.120 -0.000 0.000 0.241 548 V C 1.881 177.909 176.094 -0.111 0.000 1.129 548 V CA 1.403 63.505 62.300 -0.330 0.000 1.128 548 V CB 0.520 31.899 31.823 -0.741 0.000 0.849 548 V HN 0.270 nan 8.190 nan 0.000 0.475 549 A N 0.255 123.041 122.820 -0.056 0.000 2.267 549 A HA 0.500 4.820 4.320 -0.000 0.000 0.213 549 A C 2.044 179.580 177.584 -0.079 0.000 1.192 549 A CA 0.841 52.880 52.037 0.003 0.000 0.851 549 A CB -0.523 18.510 19.000 0.054 0.000 0.881 549 A HN 0.682 nan 8.150 nan 0.000 0.494 550 G N 1.103 109.781 108.800 -0.202 0.000 2.394 550 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.214 550 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.214 550 G C -0.318 174.381 174.900 -0.335 0.000 1.176 550 G CA 1.052 45.751 45.100 -0.668 0.000 0.786 550 G HN 0.433 nan 8.290 nan 0.000 0.533 551 P HA -0.082 nan 4.420 nan 0.000 0.213 551 P C -1.091 176.167 177.300 -0.070 0.000 1.170 551 P CA 2.197 65.253 63.100 -0.074 0.000 0.902 551 P CB -0.792 30.897 31.700 -0.019 0.000 0.789 552 P HA -0.208 nan 4.420 nan 0.000 0.216 552 P C 1.629 178.895 177.300 -0.056 0.000 1.150 552 P CA 1.287 64.364 63.100 -0.037 0.000 0.837 552 P CB -0.574 31.127 31.700 0.001 0.000 0.786 553 F N 2.235 122.059 119.950 -0.210 0.000 2.095 553 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 553 F C 2.483 178.162 175.800 -0.203 0.000 1.104 553 F CA 1.982 59.847 58.000 -0.225 0.000 1.232 553 F CB -0.541 38.214 39.000 -0.409 0.000 0.987 553 F HN -0.237 nan 8.300 nan 0.000 0.475 554 K N 0.512 120.795 120.400 -0.196 0.000 2.009 554 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 554 K C 2.136 178.589 176.600 -0.244 0.000 1.049 554 K CA 2.056 58.216 56.287 -0.212 0.000 0.929 554 K CB -0.206 32.246 32.500 -0.079 0.000 0.714 554 K HN 0.251 nan 8.250 nan 0.000 0.440 555 K N 0.514 120.809 120.400 -0.176 0.000 2.032 555 K HA -0.067 4.253 4.320 -0.000 0.000 0.209 555 K C 1.219 177.715 176.600 -0.173 0.000 1.048 555 K CA 1.294 57.496 56.287 -0.141 0.000 0.927 555 K CB -0.229 32.209 32.500 -0.103 0.000 0.712 555 K HN 0.154 nan 8.250 nan 0.000 0.441 559 G N 1.574 110.313 108.800 -0.102 0.000 2.446 559 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.217 559 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.217 559 G C 1.978 176.836 174.900 -0.071 0.000 1.168 559 G CA 2.287 47.345 45.100 -0.070 0.000 0.771 559 G HN 0.561 nan 8.290 nan 0.000 0.551 560 S N 0.632 116.270 115.700 -0.103 0.000 2.359 560 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 560 S C 2.314 176.862 174.600 -0.086 0.000 1.035 560 S CA 1.201 59.347 58.200 -0.089 0.000 1.018 560 S CB -0.319 62.816 63.200 -0.109 0.000 0.876 560 S HN 0.318 nan 8.310 nan 0.000 0.448 561 L N 1.966 123.105 121.223 -0.140 0.000 2.131 561 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 561 L C 2.529 179.382 176.870 -0.028 0.000 1.092 561 L CA 1.015 55.767 54.840 -0.147 0.000 0.759 561 L CB -0.605 41.216 42.059 -0.397 0.000 0.903 561 L HN 0.421 nan 8.230 nan 0.000 0.435 562 N N 0.983 119.678 118.700 -0.008 0.000 2.171 562 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 562 N C 2.012 177.533 175.510 0.018 0.000 1.021 562 N CA 1.230 54.297 53.050 0.030 0.000 0.854 562 N CB 0.060 38.563 38.487 0.025 0.000 0.994 562 N HN 0.272 nan 8.380 nan 0.000 0.426 563 I N 1.210 121.780 120.570 0.000 0.000 2.208 563 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 563 I C 1.890 178.014 176.117 0.012 0.000 1.097 563 I CA 0.931 62.234 61.300 0.005 0.000 1.363 563 I CB -0.074 37.925 38.000 -0.001 0.000 1.051 563 I HN 0.152 nan 8.210 nan 0.000 0.413 564 L N 0.431 121.658 121.223 0.007 0.000 2.610 564 L HA 0.125 4.465 4.340 -0.000 0.000 0.232 564 L C 1.330 178.217 176.870 0.028 0.000 1.149 564 L CA 0.408 55.257 54.840 0.015 0.000 0.872 564 L CB -0.635 41.428 42.059 0.006 0.000 0.992 564 L HN 0.482 nan 8.230 nan 0.000 0.447 565 G N 1.374 110.196 108.800 0.036 0.000 2.246 565 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.273 565 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.273 565 G C -0.020 174.924 174.900 0.074 0.000 1.055 565 G CA -0.126 45.004 45.100 0.050 0.000 0.851 565 G HN 0.313 nan 8.290 nan 0.000 0.500 566 I N 1.342 121.972 120.570 0.099 0.000 2.325 566 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 566 I C 0.846 177.131 176.117 0.280 0.000 1.019 566 I CA -0.326 61.072 61.300 0.164 0.000 1.302 566 I CB 1.520 39.595 38.000 0.125 0.000 1.401 566 I HN 0.111 nan 8.210 nan 0.000 0.485 567 S N 7.721 123.543 115.700 0.204 0.000 2.548 567 S HA 0.258 4.728 4.470 -0.000 0.000 0.277 567 S C -2.151 172.461 174.600 0.020 0.000 1.315 567 S CA -0.976 57.295 58.200 0.117 0.000 1.050 567 S CB 0.460 63.686 63.200 0.042 0.000 0.918 567 S HN 0.361 nan 8.310 nan 0.000 0.497 568 P HA 0.008 nan 4.420 nan 0.000 0.266 568 P C 0.847 177.842 177.300 -0.508 0.000 1.186 568 P CA 0.180 62.718 63.100 -0.937 0.000 0.767 568 P CB 0.316 31.686 31.700 -0.549 0.000 0.820 569 T N -1.092 113.143 114.554 -0.532 0.000 3.022 569 T HA 0.154 4.504 4.350 -0.000 0.000 0.250 569 T C 0.410 175.023 174.700 -0.145 0.000 1.060 569 T CA 0.100 62.086 62.100 -0.191 0.000 1.013 569 T CB -0.113 68.727 68.868 -0.047 0.000 0.982 569 T HN 0.509 nan 8.240 nan 0.000 0.508 570 K N 0.427 120.706 120.400 -0.201 0.000 2.509 570 K HA 0.744 5.064 4.320 -0.000 0.000 0.266 570 K C -3.511 173.007 176.600 -0.136 0.000 0.987 570 K CA -2.361 53.853 56.287 -0.121 0.000 0.868 570 K CB 0.931 33.387 32.500 -0.074 0.000 1.421 570 K HN -0.210 nan 8.250 nan 0.000 0.444 571 P HA 0.130 nan 4.420 nan 0.000 0.274 571 P C -0.669 176.590 177.300 -0.069 0.000 1.231 571 P CA -0.675 62.381 63.100 -0.074 0.000 0.790 571 P CB 0.329 32.001 31.700 -0.046 0.000 0.951 572 L N 1.540 122.726 121.223 -0.062 0.000 2.476 572 L HA 0.265 4.605 4.340 -0.000 0.000 0.264 572 L C 1.039 177.895 176.870 -0.024 0.000 1.224 572 L CA 1.009 55.824 54.840 -0.041 0.000 0.821 572 L CB -0.477 41.563 42.059 -0.033 0.000 1.101 572 L HN 0.479 nan 8.230 nan 0.000 0.488 573 T N 0.000 114.546 114.554 -0.013 0.000 3.816 573 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 573 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 573 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 573 T HN 0.000 nan 8.240 nan 0.000 0.658