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 1s2i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAVVPTGKI YLGSPFYSDA QRERAAKAKE LLAKNPSIAH VFFPFDXGFT DATA SEQUENCE DPDEKXPEIG GIRSMVWRDA TYQNDLTGIS NATCGVFLYD MDQLDDGSAF DATA SEQUENCE EIGFMRAMHK PVILVPFTEH PEKEKKMNLM IAQGVTTIID GNTEFEKLAD DATA SEQUENCE YNFNECPSNP VRGYGIY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 K N 1.528 121.922 120.400 -0.010 0.000 2.310 2 K HA 0.884 5.187 4.320 -0.029 0.000 0.290 2 K C 0.408 177.007 176.600 -0.001 0.000 1.077 2 K CA 0.186 56.469 56.287 -0.008 0.000 0.922 2 K CB -0.529 31.967 32.500 -0.007 0.000 1.057 2 K HN 2.135 nan 8.250 nan 0.000 0.479 3 A N 1.995 124.816 122.820 0.003 0.000 2.555 3 A HA 0.301 4.603 4.320 -0.029 0.000 0.233 3 A C 1.477 179.067 177.584 0.010 0.000 1.060 3 A CA 0.097 52.140 52.037 0.010 0.000 0.759 3 A CB 0.379 19.391 19.000 0.020 0.000 0.995 3 A HN 0.888 nan 8.150 nan 0.000 0.506 4 V N 1.980 121.901 119.914 0.011 0.000 2.649 4 V HA 0.027 4.130 4.120 -0.029 0.000 0.248 4 V C 0.811 176.913 176.094 0.013 0.000 1.054 4 V CA 1.813 64.118 62.300 0.010 0.000 1.073 4 V CB -0.548 31.280 31.823 0.008 0.000 0.699 4 V HN 1.017 nan 8.190 nan 0.000 0.463 5 V N -4.215 115.709 119.914 0.018 0.000 3.114 5 V HA 0.650 4.753 4.120 -0.029 0.000 0.308 5 V C -3.166 172.947 176.094 0.031 0.000 1.168 5 V CA -2.715 59.599 62.300 0.022 0.000 1.015 5 V CB 1.570 33.405 31.823 0.020 0.000 1.050 5 V HN 0.022 nan 8.190 nan 0.000 0.433 6 P HA 0.312 nan 4.420 nan 0.000 0.268 6 P C 0.571 177.905 177.300 0.056 0.000 1.204 6 P CA 0.511 63.644 63.100 0.054 0.000 0.768 6 P CB 0.890 32.625 31.700 0.057 0.000 0.842 7 T N -1.218 113.377 114.554 0.068 0.000 2.964 7 T HA 0.189 4.521 4.350 -0.029 0.000 0.249 7 T C 1.114 175.866 174.700 0.086 0.000 1.000 7 T CA 0.143 62.283 62.100 0.066 0.000 0.992 7 T CB -0.732 68.170 68.868 0.057 0.000 1.087 7 T HN 0.411 nan 8.240 nan 0.000 0.489 8 G N 2.074 110.945 108.800 0.119 0.000 2.150 8 G HA2 0.281 4.224 3.960 -0.029 0.000 0.250 8 G HA3 0.281 4.224 3.960 -0.029 0.000 0.250 8 G C -0.616 174.325 174.900 0.068 0.000 1.179 8 G CA -0.193 44.990 45.100 0.137 0.000 0.934 8 G HN 0.496 nan 8.290 nan 0.000 0.453 9 K N 3.142 123.584 120.400 0.070 0.000 2.507 9 K HA 0.261 4.564 4.320 -0.029 0.000 0.253 9 K C -0.364 176.269 176.600 0.054 0.000 0.969 9 K CA -0.748 55.593 56.287 0.091 0.000 0.908 9 K CB 1.596 34.165 32.500 0.115 0.000 1.127 9 K HN 0.286 nan 8.250 nan 0.000 0.437 10 I N 3.351 123.900 120.570 -0.034 0.000 2.365 10 I HA 0.110 4.262 4.170 -0.029 0.000 0.291 10 I C -0.346 175.796 176.117 0.042 0.000 1.004 10 I CA -0.581 60.663 61.300 -0.093 0.000 1.311 10 I CB 0.623 38.427 38.000 -0.326 0.000 1.401 10 I HN 0.561 nan 8.210 nan 0.000 0.491 11 Y N 7.762 128.037 120.300 -0.042 0.000 2.385 11 Y HA 0.396 4.935 4.550 -0.018 0.000 0.341 11 Y C -0.751 175.062 175.900 -0.145 0.000 0.965 11 Y CA -0.819 57.289 58.100 0.013 0.000 1.180 11 Y CB 1.167 39.639 38.460 0.019 0.000 1.139 11 Y HN 0.450 nan 8.280 nan 0.000 0.502 12 L N 7.263 128.221 121.223 -0.442 0.000 2.272 12 L HA 0.649 4.972 4.340 -0.029 0.000 0.284 12 L C -0.001 176.622 176.870 -0.412 0.000 1.045 12 L CA -0.131 54.499 54.840 -0.349 0.000 0.842 12 L CB 0.359 42.324 42.059 -0.157 0.000 1.224 12 L HN 0.779 nan 8.230 nan 0.000 0.430 13 G N 3.070 111.545 108.800 -0.542 0.000 2.379 13 G HA2 0.664 4.607 3.960 -0.029 0.000 0.327 13 G HA3 0.664 4.607 3.960 -0.029 0.000 0.327 13 G C -1.066 173.972 174.900 0.229 0.000 1.145 13 G CA 0.121 45.116 45.100 -0.175 0.000 0.905 13 G HN 0.834 nan 8.290 nan 0.000 0.466 14 S N 1.806 117.725 115.700 0.365 0.000 2.578 14 S HA 0.704 5.157 4.470 -0.029 0.000 0.272 14 S C -3.415 171.391 174.600 0.343 0.000 1.145 14 S CA -1.130 57.304 58.200 0.390 0.000 0.835 14 S CB 1.866 65.278 63.200 0.353 0.000 1.104 14 S HN 0.400 nan 8.310 nan 0.000 0.458 15 P HA 0.469 nan 4.420 nan 0.000 0.274 15 P C -0.921 176.136 177.300 -0.405 0.000 1.237 15 P CA -0.306 62.730 63.100 -0.107 0.000 0.793 15 P CB 0.155 31.885 31.700 0.050 0.000 0.977 16 F N 1.231 120.268 119.950 -1.521 0.000 2.749 16 F HA 0.303 4.814 4.527 -0.027 0.000 0.380 16 F C -0.054 175.185 175.800 -0.935 0.000 1.365 16 F CA -0.179 57.122 58.000 -1.166 0.000 1.186 16 F CB 0.042 37.945 39.000 -1.829 0.000 1.080 16 F HN 0.167 nan 8.300 nan 0.000 0.513 17 Y N -1.327 118.852 120.300 -0.202 0.000 2.353 17 Y HA 0.239 4.771 4.550 -0.030 0.000 0.294 17 Y C 1.664 177.451 175.900 -0.188 0.000 1.135 17 Y CA 0.285 58.287 58.100 -0.163 0.000 1.176 17 Y CB -0.908 37.509 38.460 -0.072 0.000 1.124 17 Y HN 0.059 nan 8.280 nan 0.000 0.537 18 S N 0.279 115.934 115.700 -0.075 0.000 2.687 18 S HA 0.161 4.614 4.470 -0.029 0.000 0.283 18 S C 0.619 175.096 174.600 -0.204 0.000 1.170 18 S CA -0.627 57.511 58.200 -0.103 0.000 1.008 18 S CB 1.405 64.572 63.200 -0.055 0.000 1.026 18 S HN 0.208 nan 8.310 nan 0.000 0.541 19 D N 1.000 121.301 120.400 -0.164 0.000 2.144 19 D HA -0.077 4.546 4.640 -0.029 0.000 0.199 19 D C 2.124 178.319 176.300 -0.176 0.000 0.984 19 D CA 1.551 55.443 54.000 -0.181 0.000 0.834 19 D CB -0.406 40.323 40.800 -0.119 0.000 0.955 19 D HN 0.697 nan 8.370 nan 0.000 0.465 20 A N 1.142 123.877 122.820 -0.142 0.000 1.858 20 A HA -0.221 4.082 4.320 -0.029 0.000 0.216 20 A C 2.137 179.602 177.584 -0.198 0.000 1.190 20 A CA 1.292 53.244 52.037 -0.140 0.000 0.617 20 A CB -0.649 18.288 19.000 -0.104 0.000 0.827 20 A HN 0.196 nan 8.150 nan 0.000 0.443 21 Q N -0.773 118.904 119.800 -0.206 0.000 2.170 21 Q HA -0.147 4.175 4.340 -0.029 0.000 0.203 21 Q C 2.212 178.066 176.000 -0.242 0.000 0.976 21 Q CA 1.421 57.091 55.803 -0.222 0.000 0.858 21 Q CB -0.162 28.458 28.738 -0.196 0.000 0.907 21 Q HN 0.603 nan 8.270 nan 0.000 0.433 22 R N 0.299 120.582 120.500 -0.360 0.000 2.193 22 R HA -0.067 4.255 4.340 -0.029 0.000 0.213 22 R C 1.776 177.957 176.300 -0.197 0.000 1.055 22 R CA 0.773 56.598 56.100 -0.458 0.000 0.995 22 R CB 0.133 30.022 30.300 -0.685 0.000 0.893 22 R HN 0.344 nan 8.270 nan 0.000 0.459 23 E N 0.347 120.446 120.200 -0.169 0.000 2.051 23 E HA -0.087 4.246 4.350 -0.029 0.000 0.189 23 E C 1.986 178.546 176.600 -0.066 0.000 0.979 23 E CA 0.663 57.003 56.400 -0.100 0.000 0.803 23 E CB 0.115 29.762 29.700 -0.089 0.000 0.761 23 E HN 0.221 nan 8.360 nan 0.000 0.451 24 R N 0.966 121.380 120.500 -0.143 0.000 2.094 24 R HA -0.176 4.147 4.340 -0.029 0.000 0.239 24 R C 2.460 178.770 176.300 0.017 0.000 1.137 24 R CA 1.445 57.459 56.100 -0.145 0.000 0.943 24 R CB -0.571 29.369 30.300 -0.600 0.000 0.850 24 R HN 0.115 nan 8.270 nan 0.000 0.433 25 A N 1.426 124.214 122.820 -0.054 0.000 1.892 25 A HA -0.232 4.071 4.320 -0.029 0.000 0.218 25 A C 2.445 179.922 177.584 -0.179 0.000 1.188 25 A CA 2.051 54.006 52.037 -0.137 0.000 0.631 25 A CB -0.932 18.023 19.000 -0.075 0.000 0.822 25 A HN 0.465 nan 8.150 nan 0.000 0.447 26 A N -0.698 122.070 122.820 -0.087 0.000 1.908 26 A HA -0.026 4.277 4.320 -0.029 0.000 0.218 26 A C 2.402 179.940 177.584 -0.076 0.000 1.181 26 A CA 3.200 55.188 52.037 -0.082 0.000 0.627 26 A CB -0.979 17.995 19.000 -0.043 0.000 0.818 26 A HN 0.785 nan 8.150 nan 0.000 0.445 27 K N -0.614 119.777 120.400 -0.016 0.000 2.025 27 K HA 0.210 4.513 4.320 -0.029 0.000 0.207 27 K C 2.469 178.970 176.600 -0.165 0.000 1.049 27 K CA 1.937 58.190 56.287 -0.056 0.000 0.933 27 K CB -1.522 31.023 32.500 0.075 0.000 0.714 27 K HN 0.951 nan 8.250 nan 0.000 0.438 28 A N 1.810 124.615 122.820 -0.026 0.000 1.873 28 A HA -0.271 4.032 4.320 -0.029 0.000 0.218 28 A C 2.393 179.896 177.584 -0.135 0.000 1.193 28 A CA 2.413 54.418 52.037 -0.052 0.000 0.629 28 A CB -0.513 18.577 19.000 0.149 0.000 0.826 28 A HN 0.648 nan 8.150 nan 0.000 0.447 29 K N -0.430 119.865 120.400 -0.176 0.000 2.089 29 K HA -0.228 4.075 4.320 -0.029 0.000 0.210 29 K C 2.022 178.538 176.600 -0.140 0.000 1.048 29 K CA 1.901 58.073 56.287 -0.192 0.000 0.926 29 K CB -0.240 32.121 32.500 -0.232 0.000 0.714 29 K HN 0.669 nan 8.250 nan 0.000 0.448 30 E N 0.711 120.832 120.200 -0.131 0.000 2.072 30 E HA -0.114 4.219 4.350 -0.029 0.000 0.190 30 E C 2.113 178.648 176.600 -0.108 0.000 0.982 30 E CA 0.754 57.090 56.400 -0.107 0.000 0.803 30 E CB -0.020 29.620 29.700 -0.100 0.000 0.755 30 E HN 0.200 nan 8.360 nan 0.000 0.453 31 L N 0.657 121.787 121.223 -0.155 0.000 1.989 31 L HA -0.227 4.096 4.340 -0.029 0.000 0.211 31 L C 2.444 179.281 176.870 -0.056 0.000 1.071 31 L CA 1.065 55.819 54.840 -0.143 0.000 0.749 31 L CB -0.392 41.505 42.059 -0.270 0.000 0.890 31 L HN 0.189 nan 8.230 nan 0.000 0.431 32 L N -0.503 120.688 121.223 -0.052 0.000 2.191 32 L HA -0.177 4.145 4.340 -0.029 0.000 0.212 32 L C 2.761 179.617 176.870 -0.022 0.000 1.103 32 L CA 0.897 55.729 54.840 -0.013 0.000 0.769 32 L CB -0.763 41.245 42.059 -0.085 0.000 0.908 32 L HN 0.247 nan 8.230 nan 0.000 0.438 33 A N 0.088 122.879 122.820 -0.050 0.000 2.070 33 A HA -0.166 4.136 4.320 -0.029 0.000 0.220 33 A C 2.161 179.737 177.584 -0.013 0.000 1.159 33 A CA 1.368 53.381 52.037 -0.039 0.000 0.656 33 A CB -0.244 18.725 19.000 -0.052 0.000 0.800 33 A HN 0.394 nan 8.150 nan 0.000 0.453 34 K N -0.363 120.033 120.400 -0.006 0.000 2.374 34 K HA 0.066 4.369 4.320 -0.029 0.000 0.196 34 K C 0.167 176.788 176.600 0.035 0.000 1.023 34 K CA -0.291 56.001 56.287 0.008 0.000 1.103 34 K CB 0.130 32.627 32.500 -0.004 0.000 0.848 34 K HN 0.296 nan 8.250 nan 0.000 0.528 35 N N 2.662 121.400 118.700 0.064 0.000 2.430 35 N HA 0.043 4.765 4.740 -0.029 0.000 0.265 35 N C -1.780 173.788 175.510 0.096 0.000 1.100 35 N CA -1.467 51.651 53.050 0.113 0.000 0.961 35 N CB 1.309 39.934 38.487 0.229 0.000 1.075 35 N HN -0.057 nan 8.380 nan 0.000 0.478 36 P HA -0.019 nan 4.420 nan 0.000 0.241 36 P C 0.673 178.019 177.300 0.077 0.000 1.191 36 P CA 0.548 63.685 63.100 0.061 0.000 0.771 36 P CB 0.246 31.971 31.700 0.041 0.000 0.929 37 S N -1.179 114.592 115.700 0.119 0.000 2.575 37 S HA 0.145 4.598 4.470 -0.029 0.000 0.215 37 S C 0.805 175.509 174.600 0.173 0.000 0.966 37 S CA -0.395 57.888 58.200 0.138 0.000 0.911 37 S CB -0.731 62.562 63.200 0.155 0.000 0.780 37 S HN 0.024 nan 8.310 nan 0.000 0.514 38 I N 1.575 122.231 120.570 0.143 0.000 2.353 38 I HA 0.455 4.608 4.170 -0.029 0.000 0.293 38 I C 1.048 177.200 176.117 0.060 0.000 0.992 38 I CA -0.532 60.814 61.300 0.077 0.000 1.268 38 I CB 1.709 39.713 38.000 0.007 0.000 1.387 38 I HN 0.228 nan 8.210 nan 0.000 0.478 39 A N 5.502 128.363 122.820 0.069 0.000 2.063 39 A HA 0.117 4.420 4.320 -0.029 0.000 0.211 39 A C 0.580 178.251 177.584 0.146 0.000 1.177 39 A CA 0.804 52.892 52.037 0.086 0.000 0.759 39 A CB 0.209 19.256 19.000 0.079 0.000 0.857 39 A HN 0.804 nan 8.150 nan 0.000 0.468 40 H N -1.476 117.591 119.070 -0.004 0.000 3.060 40 H HA 0.481 5.019 4.556 -0.030 0.000 0.330 40 H C -2.535 172.786 175.328 -0.012 0.000 1.305 40 H CA -0.296 55.753 56.048 0.002 0.000 1.209 40 H CB 1.469 31.245 29.762 0.023 0.000 1.913 40 H HN -0.026 nan 8.280 nan 0.000 0.534 41 V N 4.647 124.139 119.914 -0.703 0.000 2.656 41 V HA 0.340 4.443 4.120 -0.029 0.000 0.307 41 V C -0.829 174.900 176.094 -0.608 0.000 1.051 41 V CA -0.727 61.274 62.300 -0.498 0.000 0.893 41 V CB 1.868 33.505 31.823 -0.309 0.000 0.999 41 V HN 0.541 nan 8.190 nan 0.000 0.426 42 F N 5.604 125.328 119.950 -0.377 0.000 2.467 42 F HA 0.744 5.257 4.527 -0.023 0.000 0.336 42 F C -1.312 174.384 175.800 -0.172 0.000 1.123 42 F CA -1.151 56.734 58.000 -0.192 0.000 0.964 42 F CB 1.508 40.522 39.000 0.024 0.000 1.136 42 F HN 0.415 nan 8.300 nan 0.000 0.447 43 F N 9.478 128.743 119.950 -1.141 0.000 2.445 43 F HA 0.513 5.023 4.527 -0.029 0.000 0.348 43 F C -2.051 173.030 175.800 -1.199 0.000 1.125 43 F CA -2.918 54.511 58.000 -0.951 0.000 0.983 43 F CB 1.566 40.234 39.000 -0.553 0.000 1.198 43 F HN 0.328 nan 8.300 nan 0.000 0.436 44 P HA -0.251 nan 4.420 nan 0.000 0.217 44 P C 1.222 177.827 177.300 -1.158 0.000 1.158 44 P CA 2.020 64.392 63.100 -1.213 0.000 0.887 44 P CB -0.056 30.949 31.700 -1.157 0.000 0.792 45 F N -1.692 117.543 119.950 -1.191 0.000 2.802 45 F HA 0.005 4.516 4.527 -0.026 0.000 0.300 45 F C 1.197 176.712 175.800 -0.475 0.000 1.168 45 F CA 0.109 57.621 58.000 -0.813 0.000 1.433 45 F CB -0.742 37.538 39.000 -1.200 0.000 1.115 45 F HN -0.120 nan 8.300 nan 0.000 0.582 49 F N 0.728 120.724 119.950 0.076 0.000 2.399 49 F HA 0.768 5.280 4.527 -0.025 0.000 0.328 49 F C 0.024 175.964 175.800 0.234 0.000 1.084 49 F CA -0.313 57.731 58.000 0.073 0.000 1.053 49 F CB 2.349 41.303 39.000 -0.077 0.000 1.209 49 F HN 0.385 nan 8.300 nan 0.000 0.502 50 T N 4.115 118.146 114.554 -0.871 0.000 2.847 50 T HA 0.142 4.475 4.350 -0.029 0.000 0.291 50 T C -1.415 172.809 174.700 -0.794 0.000 0.998 50 T CA -0.551 61.243 62.100 -0.511 0.000 0.967 50 T CB 0.772 69.476 68.868 -0.273 0.000 0.954 50 T HN 0.482 nan 8.240 nan 0.000 0.441 51 D N 4.932 125.241 120.400 -0.153 0.000 2.365 51 D HA 0.177 4.800 4.640 -0.029 0.000 0.237 51 D C -0.961 175.335 176.300 -0.007 0.000 1.190 51 D CA -2.258 51.788 54.000 0.078 0.000 0.867 51 D CB 1.387 42.391 40.800 0.340 0.000 1.050 51 D HN 0.157 nan 8.370 nan 0.000 0.491 52 P HA -0.098 nan 4.420 nan 0.000 0.223 52 P C 0.024 177.328 177.300 0.007 0.000 1.144 52 P CA 0.760 63.844 63.100 -0.027 0.000 0.783 52 P CB 0.524 32.209 31.700 -0.024 0.000 0.771 53 D N -0.865 119.558 120.400 0.038 0.000 2.349 53 D HA 0.026 4.649 4.640 -0.029 0.000 0.214 53 D C 0.558 176.878 176.300 0.035 0.000 1.063 53 D CA 0.203 54.226 54.000 0.039 0.000 0.847 53 D CB -0.065 40.769 40.800 0.056 0.000 0.933 53 D HN 0.274 nan 8.370 nan 0.000 0.513 54 E N 1.179 121.400 120.200 0.035 0.000 2.129 54 E HA 0.352 4.684 4.350 -0.029 0.000 0.283 54 E C 0.494 177.086 176.600 -0.014 0.000 1.080 54 E CA -0.344 56.064 56.400 0.013 0.000 0.867 54 E CB 0.338 30.043 29.700 0.009 0.000 1.056 54 E HN 0.091 nan 8.360 nan 0.000 0.404 58 E N 2.171 122.292 120.200 -0.133 0.000 2.202 58 E HA 0.613 4.946 4.350 -0.029 0.000 0.272 58 E C -0.030 176.495 176.600 -0.125 0.000 0.951 58 E CA -0.900 55.439 56.400 -0.103 0.000 0.813 58 E CB 1.234 30.892 29.700 -0.070 0.000 1.151 58 E HN 0.539 nan 8.360 nan 0.000 0.398 59 I N 1.867 122.389 120.570 -0.080 0.000 2.517 59 I HA 0.395 4.548 4.170 -0.029 0.000 0.285 59 I C 1.630 177.727 176.117 -0.034 0.000 1.106 59 I CA 1.480 62.751 61.300 -0.049 0.000 1.402 59 I CB 0.592 38.605 38.000 0.021 0.000 1.399 59 I HN 0.995 nan 8.210 nan 0.000 0.535 60 G N 4.130 112.909 108.800 -0.034 0.000 2.195 60 G HA2 -0.189 3.754 3.960 -0.029 0.000 0.246 60 G HA3 -0.189 3.754 3.960 -0.029 0.000 0.246 60 G C 0.517 175.390 174.900 -0.045 0.000 0.984 60 G CA -0.131 44.953 45.100 -0.028 0.000 0.633 60 G HN 0.941 nan 8.290 nan 0.000 0.525 61 G N -0.490 108.268 108.800 -0.070 0.000 2.525 61 G HA2 0.564 4.507 3.960 -0.029 0.000 0.287 61 G HA3 0.564 4.507 3.960 -0.029 0.000 0.287 61 G C 0.305 175.162 174.900 -0.072 0.000 1.350 61 G CA -0.606 44.453 45.100 -0.068 0.000 1.039 61 G HN 0.365 nan 8.290 nan 0.000 0.513 62 I N 1.051 121.585 120.570 -0.059 0.000 2.556 62 I HA 0.241 4.394 4.170 -0.029 0.000 0.284 62 I C 0.102 176.175 176.117 -0.074 0.000 1.114 62 I CA -0.050 61.224 61.300 -0.044 0.000 1.418 62 I CB 0.743 38.726 38.000 -0.028 0.000 1.394 62 I HN 0.250 nan 8.210 nan 0.000 0.552 63 R N 3.837 124.305 120.500 -0.053 0.000 2.778 63 R HA 0.386 4.709 4.340 -0.029 0.000 0.277 63 R C -0.094 176.238 176.300 0.054 0.000 0.977 63 R CA -0.816 55.235 56.100 -0.081 0.000 0.950 63 R CB 1.545 31.748 30.300 -0.162 0.000 1.165 63 R HN 0.710 nan 8.270 nan 0.000 0.474 64 S N 0.512 116.263 115.700 0.086 0.000 2.579 64 S HA -0.003 4.449 4.470 -0.029 0.000 0.275 64 S C 1.247 175.962 174.600 0.192 0.000 1.345 64 S CA -0.464 57.815 58.200 0.131 0.000 1.031 64 S CB 0.615 63.903 63.200 0.148 0.000 0.892 64 S HN 0.627 nan 8.310 nan 0.000 0.529 65 M N 2.549 122.224 119.600 0.126 0.000 2.159 65 M HA -0.012 4.451 4.480 -0.029 0.000 0.263 65 M C 1.711 178.073 176.300 0.103 0.000 1.063 65 M CA 1.352 56.711 55.300 0.098 0.000 1.110 65 M CB -1.017 31.614 32.600 0.052 0.000 1.374 65 M HN 0.677 nan 8.290 nan 0.000 0.411 66 V N -1.092 118.901 119.914 0.132 0.000 2.295 66 V HA -0.293 3.810 4.120 -0.029 0.000 0.246 66 V C 2.007 178.177 176.094 0.126 0.000 1.049 66 V CA 2.180 64.550 62.300 0.117 0.000 1.024 66 V CB -0.964 30.968 31.823 0.181 0.000 0.648 66 V HN 0.803 nan 8.190 nan 0.000 0.447 67 W N 1.026 122.391 121.300 0.108 0.000 2.381 67 W HA -0.151 4.495 4.660 -0.024 0.000 0.301 67 W C 2.662 179.198 176.519 0.029 0.000 1.205 67 W CA 1.633 59.075 57.345 0.161 0.000 1.285 67 W CB -0.163 29.423 29.460 0.210 0.000 1.133 67 W HN 0.038 nan 8.180 nan 0.000 0.521 68 R N 0.075 120.747 120.500 0.287 0.000 2.083 68 R HA -0.181 4.142 4.340 -0.029 0.000 0.237 68 R C 1.830 178.045 176.300 -0.142 0.000 1.137 68 R CA 1.912 58.055 56.100 0.072 0.000 0.951 68 R CB -0.771 29.624 30.300 0.158 0.000 0.851 68 R HN 0.130 nan 8.270 nan 0.000 0.434 69 D N 0.313 120.648 120.400 -0.107 0.000 2.117 69 D HA -0.119 4.503 4.640 -0.029 0.000 0.197 69 D C 1.799 177.967 176.300 -0.220 0.000 0.987 69 D CA 1.587 55.518 54.000 -0.116 0.000 0.829 69 D CB -0.228 40.518 40.800 -0.090 0.000 0.961 69 D HN 0.261 nan 8.370 nan 0.000 0.460 70 A N 0.172 122.728 122.820 -0.440 0.000 1.898 70 A HA -0.125 4.178 4.320 -0.029 0.000 0.216 70 A C 2.354 179.609 177.584 -0.548 0.000 1.181 70 A CA 1.973 53.621 52.037 -0.648 0.000 0.620 70 A CB -0.778 17.364 19.000 -1.431 0.000 0.819 70 A HN 0.218 nan 8.150 nan 0.000 0.442 71 T N -1.497 112.666 114.554 -0.652 0.000 2.737 71 T HA -0.144 4.189 4.350 -0.029 0.000 0.265 71 T C 1.830 176.330 174.700 -0.332 0.000 1.038 71 T CA 1.570 63.315 62.100 -0.591 0.000 1.144 71 T CB -0.457 67.771 68.868 -1.068 0.000 0.866 71 T HN 0.557 nan 8.240 nan 0.000 0.434 72 Y N 2.141 122.208 120.300 -0.389 0.000 2.181 72 Y HA -0.200 4.332 4.550 -0.031 0.000 0.288 72 Y C 2.698 178.461 175.900 -0.229 0.000 1.146 72 Y CA 1.731 59.670 58.100 -0.267 0.000 1.164 72 Y CB -0.507 37.820 38.460 -0.223 0.000 0.982 72 Y HN 0.085 nan 8.280 nan 0.000 0.515 73 Q N 0.737 120.396 119.800 -0.234 0.000 2.124 73 Q HA -0.181 4.141 4.340 -0.029 0.000 0.202 73 Q C 1.808 177.624 176.000 -0.306 0.000 0.977 73 Q CA 2.071 57.694 55.803 -0.301 0.000 0.850 73 Q CB -0.541 28.082 28.738 -0.193 0.000 0.901 73 Q HN 0.450 nan 8.270 nan 0.000 0.429 74 N N 0.658 119.205 118.700 -0.255 0.000 2.149 74 N HA -0.136 4.587 4.740 -0.029 0.000 0.188 74 N C 0.949 176.346 175.510 -0.188 0.000 1.019 74 N CA 1.495 54.432 53.050 -0.188 0.000 0.857 74 N CB -0.260 38.176 38.487 -0.086 0.000 0.997 74 N HN 0.375 nan 8.380 nan 0.000 0.426 75 D N 0.527 120.823 120.400 -0.174 0.000 2.103 75 D HA -0.009 4.614 4.640 -0.029 0.000 0.199 75 D C 2.173 178.288 176.300 -0.308 0.000 0.978 75 D CA 0.379 54.344 54.000 -0.058 0.000 0.829 75 D CB -0.320 40.442 40.800 -0.064 0.000 0.981 75 D HN 0.206 nan 8.370 nan 0.000 0.464 76 L N 0.570 121.485 121.223 -0.515 0.000 2.083 76 L HA -0.147 4.176 4.340 -0.029 0.000 0.209 76 L C 2.381 179.004 176.870 -0.412 0.000 1.083 76 L CA 1.120 55.602 54.840 -0.596 0.000 0.752 76 L CB -0.695 40.966 42.059 -0.664 0.000 0.899 76 L HN 0.052 nan 8.230 nan 0.000 0.433 77 T N -0.251 114.088 114.554 -0.359 0.000 2.788 77 T HA -0.114 4.218 4.350 -0.029 0.000 0.268 77 T C 1.812 176.283 174.700 -0.381 0.000 1.044 77 T CA 1.352 63.265 62.100 -0.311 0.000 1.139 77 T CB -0.376 68.321 68.868 -0.285 0.000 0.867 77 T HN 0.569 nan 8.240 nan 0.000 0.454 78 G N 1.024 109.504 108.800 -0.533 0.000 2.422 78 G HA2 -0.108 3.835 3.960 -0.029 0.000 0.218 78 G HA3 -0.108 3.835 3.960 -0.029 0.000 0.218 78 G C 1.522 176.276 174.900 -0.245 0.000 1.146 78 G CA 0.327 45.064 45.100 -0.605 0.000 0.769 78 G HN 0.481 nan 8.290 nan 0.000 0.547 79 I N 0.686 120.996 120.570 -0.433 0.000 2.315 79 I HA -0.155 3.998 4.170 -0.029 0.000 0.248 79 I C 2.996 179.004 176.117 -0.181 0.000 1.117 79 I CA 1.191 62.226 61.300 -0.442 0.000 1.404 79 I CB -0.138 37.528 38.000 -0.556 0.000 1.071 79 I HN 0.283 nan 8.210 nan 0.000 0.419 80 S N 1.176 116.775 115.700 -0.169 0.000 2.355 80 S HA -0.164 4.288 4.470 -0.029 0.000 0.222 80 S C 1.845 176.403 174.600 -0.069 0.000 1.031 80 S CA 1.584 59.732 58.200 -0.087 0.000 0.993 80 S CB -0.228 62.914 63.200 -0.096 0.000 0.859 80 S HN 0.414 nan 8.310 nan 0.000 0.453 81 N N 1.930 120.570 118.700 -0.100 0.000 2.244 81 N HA 0.092 4.815 4.740 -0.029 0.000 0.183 81 N C 0.786 176.291 175.510 -0.009 0.000 1.016 81 N CA 0.832 53.840 53.050 -0.070 0.000 0.866 81 N CB -0.868 37.551 38.487 -0.114 0.000 0.980 81 N HN 0.514 nan 8.380 nan 0.000 0.430 82 A N 0.607 123.437 122.820 0.017 0.000 2.466 82 A HA 0.202 4.505 4.320 -0.029 0.000 0.238 82 A C 1.423 179.050 177.584 0.072 0.000 1.074 82 A CA 0.444 52.529 52.037 0.080 0.000 0.774 82 A CB 0.177 19.258 19.000 0.135 0.000 1.015 82 A HN 0.394 nan 8.150 nan 0.000 0.498 83 T N -2.612 111.998 114.554 0.094 0.000 3.037 83 T HA 0.264 4.596 4.350 -0.029 0.000 0.251 83 T C 0.568 175.350 174.700 0.137 0.000 1.079 83 T CA 0.660 62.822 62.100 0.102 0.000 1.067 83 T CB -1.243 67.688 68.868 0.105 0.000 0.948 83 T HN 1.690 nan 8.240 nan 0.000 0.496 84 C N -0.793 118.599 119.300 0.153 0.000 3.321 84 C HA 0.905 5.348 4.460 -0.029 0.000 0.329 84 C C -0.001 175.103 174.990 0.191 0.000 1.394 84 C CA -0.812 58.325 59.018 0.198 0.000 1.291 84 C CB 1.280 29.195 27.740 0.291 0.000 1.606 84 C HN 0.529 nan 8.230 nan 0.000 0.463 85 G N 0.344 109.288 108.800 0.241 0.000 2.461 85 G HA2 0.649 4.591 3.960 -0.029 0.000 0.323 85 G HA3 0.649 4.591 3.960 -0.029 0.000 0.323 85 G C -1.437 173.539 174.900 0.127 0.000 1.229 85 G CA -0.493 44.733 45.100 0.211 0.000 0.941 85 G HN 1.170 nan 8.290 nan 0.000 0.477 86 V N 2.463 122.290 119.914 -0.145 0.000 2.378 86 V HA 0.454 4.557 4.120 -0.029 0.000 0.288 86 V C -1.091 174.841 176.094 -0.270 0.000 1.016 86 V CA -0.580 61.691 62.300 -0.048 0.000 0.840 86 V CB 0.992 32.811 31.823 -0.007 0.000 0.994 86 V HN 0.599 nan 8.190 nan 0.000 0.431 87 F N 5.289 125.357 119.950 0.197 0.000 2.382 87 F HA 0.472 4.979 4.527 -0.033 0.000 0.361 87 F C -0.034 175.946 175.800 0.299 0.000 1.109 87 F CA -0.825 57.324 58.000 0.249 0.000 1.031 87 F CB 1.540 40.686 39.000 0.243 0.000 1.234 87 F HN 0.213 nan 8.300 nan 0.000 0.445 88 L N 5.258 126.737 121.223 0.426 0.000 2.451 88 L HA 0.012 4.335 4.340 -0.029 0.000 0.272 88 L C -0.511 176.653 176.870 0.490 0.000 1.258 88 L CA -0.239 54.880 54.840 0.465 0.000 1.132 88 L CB -1.667 40.548 42.059 0.259 0.000 1.361 88 L HN 0.399 nan 8.230 nan 0.000 0.438 89 Y N 2.001 122.526 120.300 0.376 0.000 2.365 89 Y HA 0.152 4.685 4.550 -0.028 0.000 0.340 89 Y C 0.713 176.775 175.900 0.270 0.000 1.016 89 Y CA -0.348 57.921 58.100 0.282 0.000 1.196 89 Y CB 0.519 39.092 38.460 0.188 0.000 1.167 89 Y HN 0.449 nan 8.280 nan 0.000 0.509 90 D N 6.394 126.722 120.400 -0.120 0.000 2.316 90 D HA 0.055 4.678 4.640 -0.029 0.000 0.245 90 D C 0.539 176.756 176.300 -0.139 0.000 1.171 90 D CA -0.118 53.847 54.000 -0.057 0.000 0.856 90 D CB 1.014 41.776 40.800 -0.063 0.000 1.090 90 D HN 0.636 nan 8.370 nan 0.000 0.476 91 M N 2.298 121.927 119.600 0.048 0.000 2.558 91 M HA -0.024 4.439 4.480 -0.029 0.000 0.255 91 M C 0.758 177.077 176.300 0.031 0.000 1.113 91 M CA 0.528 55.879 55.300 0.085 0.000 1.097 91 M CB -0.177 32.534 32.600 0.184 0.000 1.426 91 M HN 0.338 nan 8.290 nan 0.000 0.488 92 D N 0.227 120.623 120.400 -0.007 0.000 2.262 92 D HA 0.035 4.658 4.640 -0.029 0.000 0.212 92 D C 0.480 176.739 176.300 -0.069 0.000 0.964 92 D CA 0.718 54.670 54.000 -0.080 0.000 0.875 92 D CB 0.328 41.066 40.800 -0.103 0.000 0.996 92 D HN 0.378 nan 8.370 nan 0.000 0.497 93 Q N 0.891 120.663 119.800 -0.047 0.000 2.558 93 Q HA 0.361 4.684 4.340 -0.029 0.000 0.252 93 Q C -0.650 175.319 176.000 -0.052 0.000 1.015 93 Q CA -0.277 55.506 55.803 -0.032 0.000 0.720 93 Q CB 2.088 30.824 28.738 -0.004 0.000 1.215 93 Q HN 0.072 nan 8.270 nan 0.000 0.500 94 L N 2.313 123.504 121.223 -0.054 0.000 2.562 94 L HA 0.041 4.363 4.340 -0.029 0.000 0.271 94 L C 0.304 177.158 176.870 -0.027 0.000 1.167 94 L CA 0.086 54.873 54.840 -0.088 0.000 0.917 94 L CB 0.010 42.071 42.059 0.003 0.000 1.187 94 L HN 0.471 nan 8.230 nan 0.000 0.482 95 D N 2.830 123.202 120.400 -0.048 0.000 2.380 95 D HA 0.016 4.639 4.640 -0.029 0.000 0.230 95 D C 0.881 177.268 176.300 0.146 0.000 1.154 95 D CA -0.507 53.554 54.000 0.101 0.000 0.859 95 D CB 0.974 41.882 40.800 0.179 0.000 1.045 95 D HN 0.497 nan 8.370 nan 0.000 0.495 96 D N 2.169 122.654 120.400 0.143 0.000 2.264 96 D HA -0.082 4.541 4.640 -0.029 0.000 0.208 96 D C 1.822 178.252 176.300 0.217 0.000 0.966 96 D CA 0.736 54.836 54.000 0.167 0.000 0.864 96 D CB -0.494 40.380 40.800 0.124 0.000 0.933 96 D HN 0.492 nan 8.370 nan 0.000 0.499 97 G N 0.493 109.425 108.800 0.220 0.000 2.414 97 G HA2 -0.252 3.691 3.960 -0.029 0.000 0.215 97 G HA3 -0.252 3.691 3.960 -0.029 0.000 0.215 97 G C 1.826 176.933 174.900 0.345 0.000 1.188 97 G CA 1.050 46.295 45.100 0.242 0.000 0.783 97 G HN 0.341 nan 8.290 nan 0.000 0.537 98 S N 1.191 117.107 115.700 0.361 0.000 2.370 98 S HA -0.097 4.356 4.470 -0.029 0.000 0.226 98 S C 2.791 177.508 174.600 0.195 0.000 1.033 98 S CA 1.386 59.828 58.200 0.404 0.000 1.011 98 S CB -0.480 63.016 63.200 0.493 0.000 0.852 98 S HN 0.606 nan 8.310 nan 0.000 0.457 99 A N 1.119 124.091 122.820 0.253 0.000 1.883 99 A HA -0.110 4.193 4.320 -0.029 0.000 0.217 99 A C 1.903 179.561 177.584 0.124 0.000 1.186 99 A CA 1.666 53.793 52.037 0.150 0.000 0.624 99 A CB -0.992 18.133 19.000 0.209 0.000 0.822 99 A HN 0.524 nan 8.150 nan 0.000 0.444 100 F N 1.114 121.110 119.950 0.077 0.000 2.065 100 F HA -0.247 4.267 4.527 -0.022 0.000 0.298 100 F C 2.192 178.055 175.800 0.104 0.000 1.112 100 F CA 2.468 60.528 58.000 0.100 0.000 1.212 100 F CB -0.353 38.727 39.000 0.135 0.000 0.975 100 F HN 0.377 nan 8.300 nan 0.000 0.476 101 E N 0.545 120.972 120.200 0.378 0.000 2.160 101 E HA -0.223 4.110 4.350 -0.029 0.000 0.195 101 E C 2.299 178.918 176.600 0.031 0.000 0.991 101 E CA 1.686 58.227 56.400 0.235 0.000 0.810 101 E CB -0.296 29.684 29.700 0.467 0.000 0.742 101 E HN 0.552 nan 8.360 nan 0.000 0.466 102 I N 0.743 121.177 120.570 -0.227 0.000 2.202 102 I HA -0.166 3.987 4.170 -0.029 0.000 0.242 102 I C 2.564 178.582 176.117 -0.166 0.000 1.091 102 I CA 1.161 62.249 61.300 -0.353 0.000 1.368 102 I CB -0.488 37.179 38.000 -0.556 0.000 1.058 102 I HN 0.163 nan 8.210 nan 0.000 0.410 103 G N 0.251 108.955 108.800 -0.161 0.000 2.422 103 G HA2 -0.285 3.657 3.960 -0.029 0.000 0.218 103 G HA3 -0.285 3.657 3.960 -0.029 0.000 0.218 103 G C 1.631 176.414 174.900 -0.196 0.000 1.146 103 G CA 0.363 45.360 45.100 -0.172 0.000 0.769 103 G HN 0.278 nan 8.290 nan 0.000 0.547 104 F N 1.068 120.802 119.950 -0.360 0.000 2.075 104 F HA -0.013 4.510 4.527 -0.006 0.000 0.297 104 F C 2.920 178.587 175.800 -0.222 0.000 1.113 104 F CA 1.658 59.447 58.000 -0.350 0.000 1.218 104 F CB -0.023 38.728 39.000 -0.415 0.000 0.984 104 F HN 0.029 nan 8.300 nan 0.000 0.472 105 M N -0.522 119.140 119.600 0.103 0.000 2.117 105 M HA -0.206 4.257 4.480 -0.029 0.000 0.262 105 M C 2.160 178.436 176.300 -0.041 0.000 1.065 105 M CA 1.373 56.712 55.300 0.066 0.000 1.114 105 M CB -0.529 32.149 32.600 0.130 0.000 1.361 105 M HN 0.016 nan 8.290 nan 0.000 0.408 106 R N 0.470 120.920 120.500 -0.083 0.000 2.092 106 R HA 0.023 4.345 4.340 -0.029 0.000 0.231 106 R C 2.212 178.363 176.300 -0.249 0.000 1.119 106 R CA 1.482 57.510 56.100 -0.120 0.000 0.970 106 R CB -1.153 29.082 30.300 -0.108 0.000 0.864 106 R HN 0.415 nan 8.270 nan 0.000 0.440 107 A N 0.454 123.089 122.820 -0.307 0.000 2.070 107 A HA -0.058 4.245 4.320 -0.029 0.000 0.220 107 A C 1.947 179.228 177.584 -0.505 0.000 1.159 107 A CA 1.048 52.835 52.037 -0.417 0.000 0.656 107 A CB -0.325 18.412 19.000 -0.438 0.000 0.800 107 A HN 0.200 nan 8.150 nan 0.000 0.453 108 M N -2.321 117.060 119.600 -0.365 0.000 2.495 108 M HA 0.117 4.580 4.480 -0.029 0.000 0.237 108 M C 0.277 176.504 176.300 -0.121 0.000 1.131 108 M CA 0.401 55.559 55.300 -0.238 0.000 1.032 108 M CB -0.144 32.394 32.600 -0.102 0.000 1.513 108 M HN 0.667 nan 8.290 nan 0.000 0.488 109 H N -1.696 117.346 119.070 -0.047 0.000 3.415 109 H HA -0.152 4.374 4.556 -0.049 0.000 0.213 109 H C -0.242 175.090 175.328 0.007 0.000 1.091 109 H CA 0.645 56.680 56.048 -0.022 0.000 1.182 109 H CB -1.476 28.273 29.762 -0.022 0.000 1.160 109 H HN 0.355 nan 8.280 nan 0.000 0.319 110 K N 2.338 122.795 120.400 0.094 0.000 2.202 110 K HA 0.235 4.537 4.320 -0.029 0.000 0.264 110 K C -2.234 174.434 176.600 0.113 0.000 1.010 110 K CA -1.425 54.925 56.287 0.105 0.000 0.940 110 K CB 0.547 33.106 32.500 0.098 0.000 0.983 110 K HN 0.025 nan 8.250 nan 0.000 0.475 111 P HA 0.079 nan 4.420 nan 0.000 0.275 111 P C -0.818 176.592 177.300 0.185 0.000 1.228 111 P CA -0.301 62.888 63.100 0.149 0.000 0.786 111 P CB 0.872 32.676 31.700 0.174 0.000 0.927 112 V N 4.348 124.362 119.914 0.168 0.000 2.482 112 V HA 0.206 4.309 4.120 -0.029 0.000 0.295 112 V C 0.160 176.359 176.094 0.175 0.000 1.026 112 V CA -0.575 61.858 62.300 0.223 0.000 0.856 112 V CB 1.461 33.390 31.823 0.177 0.000 1.001 112 V HN 0.350 nan 8.190 nan 0.000 0.424 113 I N 5.718 126.412 120.570 0.206 0.000 2.301 113 I HA 0.298 4.451 4.170 -0.029 0.000 0.292 113 I C -0.177 176.026 176.117 0.143 0.000 1.046 113 I CA -0.081 61.276 61.300 0.095 0.000 1.282 113 I CB 1.193 39.212 38.000 0.032 0.000 1.409 113 I HN 0.436 nan 8.210 nan 0.000 0.484 114 L N 8.544 129.799 121.223 0.054 0.000 2.281 114 L HA 0.401 4.724 4.340 -0.029 0.000 0.285 114 L C -0.244 176.643 176.870 0.029 0.000 1.074 114 L CA 0.133 54.997 54.840 0.040 0.000 0.817 114 L CB 0.923 42.915 42.059 -0.112 0.000 1.168 114 L HN 0.343 nan 8.230 nan 0.000 0.434 115 V N 8.054 128.030 119.914 0.103 0.000 2.204 115 V HA 0.321 4.423 4.120 -0.029 0.000 0.264 115 V C -2.033 174.002 176.094 -0.098 0.000 1.106 115 V CA -1.325 60.965 62.300 -0.016 0.000 0.947 115 V CB 0.392 32.270 31.823 0.092 0.000 1.164 115 V HN 0.695 nan 8.190 nan 0.000 0.461 116 P HA 0.299 nan 4.420 nan 0.000 0.272 116 P C -0.995 176.109 177.300 -0.326 0.000 1.223 116 P CA 0.081 63.179 63.100 -0.004 0.000 0.784 116 P CB 0.896 32.633 31.700 0.062 0.000 0.923 117 F N -0.359 119.630 119.950 0.066 0.000 2.591 117 F HA 0.515 5.025 4.527 -0.030 0.000 0.309 117 F C 0.530 176.362 175.800 0.053 0.000 1.098 117 F CA -0.327 57.681 58.000 0.013 0.000 0.937 117 F CB 2.563 41.531 39.000 -0.054 0.000 1.250 117 F HN 0.185 nan 8.300 nan 0.000 0.447 118 T N 0.830 115.532 114.554 0.247 0.000 2.923 118 T HA 0.366 4.699 4.350 -0.029 0.000 0.311 118 T C -0.420 174.404 174.700 0.206 0.000 1.183 118 T CA -0.408 61.814 62.100 0.204 0.000 1.020 118 T CB 1.522 70.498 68.868 0.178 0.000 1.165 118 T HN 0.785 nan 8.240 nan 0.000 0.482 119 E N 1.525 121.893 120.200 0.279 0.000 2.603 119 E HA 0.124 4.456 4.350 -0.029 0.000 0.211 119 E C -0.721 175.966 176.600 0.144 0.000 0.995 119 E CA -0.064 56.463 56.400 0.211 0.000 0.990 119 E CB 0.423 30.236 29.700 0.188 0.000 1.036 119 E HN 0.504 nan 8.360 nan 0.000 0.475 120 H N -0.270 118.827 119.070 0.045 0.000 2.348 120 H HA 0.195 4.734 4.556 -0.028 0.000 0.232 120 H C -2.096 173.253 175.328 0.035 0.000 1.419 120 H CA -2.272 53.797 56.048 0.035 0.000 1.416 120 H CB 0.576 30.358 29.762 0.033 0.000 1.510 120 H HN 0.047 nan 8.280 nan 0.000 0.507 121 P HA -0.096 nan 4.420 nan 0.000 0.228 121 P C 1.641 178.970 177.300 0.049 0.000 1.151 121 P CA 1.369 64.506 63.100 0.062 0.000 0.770 121 P CB 0.397 32.117 31.700 0.033 0.000 0.786 122 E N 0.844 121.077 120.200 0.055 0.000 2.150 122 E HA -0.136 4.197 4.350 -0.029 0.000 0.193 122 E C 0.913 177.544 176.600 0.052 0.000 0.985 122 E CA 0.955 57.381 56.400 0.043 0.000 0.814 122 E CB -0.856 28.865 29.700 0.035 0.000 0.752 122 E HN 0.396 nan 8.360 nan 0.000 0.466 123 K N 0.299 120.747 120.400 0.080 0.000 2.185 123 K HA 0.472 4.775 4.320 -0.029 0.000 0.271 123 K C 0.294 176.922 176.600 0.046 0.000 1.013 123 K CA 0.276 56.600 56.287 0.063 0.000 0.943 123 K CB 1.173 33.717 32.500 0.073 0.000 0.998 123 K HN 0.398 nan 8.250 nan 0.000 0.468 124 E N 1.650 121.869 120.200 0.033 0.000 2.606 124 E HA 0.081 4.414 4.350 -0.029 0.000 0.248 124 E C 0.142 176.771 176.600 0.049 0.000 1.005 124 E CA 0.115 56.531 56.400 0.026 0.000 0.946 124 E CB -0.553 29.162 29.700 0.026 0.000 0.928 124 E HN 0.517 nan 8.360 nan 0.000 0.494 125 K N 1.137 121.541 120.400 0.006 0.000 2.402 125 K HA 0.527 4.830 4.320 -0.029 0.000 0.279 125 K C 0.363 177.052 176.600 0.147 0.000 1.082 125 K CA 0.563 56.852 56.287 0.005 0.000 1.080 125 K CB -0.530 31.776 32.500 -0.324 0.000 0.899 125 K HN 1.325 nan 8.250 nan 0.000 0.469 126 K N 1.533 122.146 120.400 0.355 0.000 2.480 126 K HA 0.957 5.259 4.320 -0.029 0.000 0.258 126 K C -0.637 176.273 176.600 0.517 0.000 0.990 126 K CA -0.326 56.231 56.287 0.450 0.000 0.857 126 K CB 2.075 34.813 32.500 0.397 0.000 1.384 126 K HN 1.024 nan 8.250 nan 0.000 0.446 127 M N 1.267 121.058 119.600 0.319 0.000 2.490 127 M HA 0.309 4.772 4.480 -0.029 0.000 0.286 127 M C -1.365 174.556 176.300 -0.632 0.000 1.185 127 M CA -0.650 54.614 55.300 -0.060 0.000 0.912 127 M CB 2.120 34.607 32.600 -0.188 0.000 1.744 127 M HN 0.987 nan 8.290 nan 0.000 0.494 128 N N 1.457 119.679 118.700 -0.796 0.000 2.441 128 N HA 0.102 4.825 4.740 -0.029 0.000 0.251 128 N C 0.665 175.926 175.510 -0.414 0.000 1.242 128 N CA -0.202 52.353 53.050 -0.824 0.000 0.898 128 N CB 0.875 39.112 38.487 -0.416 0.000 1.100 128 N HN 0.664 nan 8.380 nan 0.000 0.443 129 L N 3.654 124.692 121.223 -0.309 0.000 1.989 129 L HA -0.158 4.164 4.340 -0.029 0.000 0.211 129 L C 1.758 178.538 176.870 -0.150 0.000 1.071 129 L CA 1.767 56.502 54.840 -0.176 0.000 0.749 129 L CB -0.509 41.483 42.059 -0.110 0.000 0.890 129 L HN 0.745 nan 8.230 nan 0.000 0.431 130 M N -0.752 118.765 119.600 -0.138 0.000 2.144 130 M HA -0.211 4.251 4.480 -0.029 0.000 0.260 130 M C 2.231 178.442 176.300 -0.148 0.000 1.067 130 M CA 1.505 56.734 55.300 -0.118 0.000 1.095 130 M CB -1.307 31.238 32.600 -0.093 0.000 1.365 130 M HN 0.257 nan 8.290 nan 0.000 0.406 131 I N -0.017 120.441 120.570 -0.187 0.000 2.333 131 I HA -0.089 4.063 4.170 -0.029 0.000 0.246 131 I C 2.622 178.595 176.117 -0.240 0.000 1.106 131 I CA 1.205 62.358 61.300 -0.245 0.000 1.411 131 I CB -1.748 36.072 38.000 -0.300 0.000 1.082 131 I HN 0.164 nan 8.210 nan 0.000 0.420 132 A N 0.078 122.765 122.820 -0.221 0.000 1.908 132 A HA -0.254 4.049 4.320 -0.029 0.000 0.218 132 A C 2.262 179.769 177.584 -0.130 0.000 1.181 132 A CA 1.837 53.762 52.037 -0.187 0.000 0.627 132 A CB -0.512 18.398 19.000 -0.151 0.000 0.818 132 A HN 0.381 nan 8.150 nan 0.000 0.445 133 Q N -1.026 118.707 119.800 -0.113 0.000 2.339 133 Q HA 0.159 4.482 4.340 -0.029 0.000 0.205 133 Q C 1.958 177.911 176.000 -0.079 0.000 0.925 133 Q CA 1.126 56.881 55.803 -0.079 0.000 0.898 133 Q CB -0.484 28.215 28.738 -0.065 0.000 1.013 133 Q HN 0.544 nan 8.270 nan 0.000 0.504 134 G N -0.507 108.230 108.800 -0.105 0.000 2.394 134 G HA2 -0.061 3.882 3.960 -0.029 0.000 0.215 134 G HA3 -0.061 3.882 3.960 -0.029 0.000 0.215 134 G C 0.352 175.199 174.900 -0.088 0.000 1.165 134 G CA 0.354 45.394 45.100 -0.100 0.000 0.784 134 G HN 0.192 nan 8.290 nan 0.000 0.535 135 V N 1.326 121.171 119.914 -0.114 0.000 2.872 135 V HA 0.212 4.315 4.120 -0.029 0.000 0.307 135 V C 1.819 177.890 176.094 -0.039 0.000 1.072 135 V CA 1.121 63.370 62.300 -0.085 0.000 1.148 135 V CB 1.394 33.137 31.823 -0.133 0.000 0.954 135 V HN 0.497 nan 8.190 nan 0.000 0.490 136 T N -0.812 113.744 114.554 0.003 0.000 3.023 136 T HA 0.129 4.461 4.350 -0.029 0.000 0.249 136 T C 0.595 175.314 174.700 0.032 0.000 1.050 136 T CA 0.257 62.373 62.100 0.026 0.000 1.088 136 T CB 0.367 69.270 68.868 0.058 0.000 0.946 136 T HN 0.600 nan 8.240 nan 0.000 0.480 137 T N 1.757 116.326 114.554 0.024 0.000 2.991 137 T HA 0.615 4.948 4.350 -0.029 0.000 0.303 137 T C -1.414 173.263 174.700 -0.038 0.000 1.015 137 T CA -0.579 61.525 62.100 0.006 0.000 1.007 137 T CB 2.022 70.897 68.868 0.013 0.000 1.034 137 T HN 0.399 nan 8.240 nan 0.000 0.446 138 I N 4.150 124.699 120.570 -0.035 0.000 2.441 138 I HA 0.655 4.808 4.170 -0.029 0.000 0.295 138 I C -1.383 174.710 176.117 -0.040 0.000 0.994 138 I CA -1.315 59.958 61.300 -0.045 0.000 1.144 138 I CB 0.837 38.812 38.000 -0.042 0.000 1.314 138 I HN 0.642 nan 8.210 nan 0.000 0.445 139 I N 6.310 126.848 120.570 -0.053 0.000 2.468 139 I HA 0.204 4.357 4.170 -0.029 0.000 0.284 139 I C -0.806 175.271 176.117 -0.068 0.000 1.038 139 I CA -0.593 60.681 61.300 -0.044 0.000 1.083 139 I CB 1.763 39.732 38.000 -0.051 0.000 1.223 139 I HN 0.557 nan 8.210 nan 0.000 0.443 140 D N 4.442 124.811 120.400 -0.051 0.000 2.434 140 D HA 0.101 4.724 4.640 -0.029 0.000 0.252 140 D C 1.408 177.560 176.300 -0.247 0.000 1.185 140 D CA 0.493 54.429 54.000 -0.107 0.000 0.886 140 D CB 1.310 42.092 40.800 -0.031 0.000 1.148 140 D HN 0.706 nan 8.370 nan 0.000 0.483 141 G N 3.738 112.169 108.800 -0.615 0.000 2.484 141 G HA2 -0.227 3.716 3.960 -0.029 0.000 0.218 141 G HA3 -0.227 3.716 3.960 -0.029 0.000 0.218 141 G C 1.340 175.843 174.900 -0.661 0.000 1.130 141 G CA 0.108 44.456 45.100 -1.253 0.000 0.784 141 G HN 0.490 nan 8.290 nan 0.000 0.543 142 N N 0.171 118.672 118.700 -0.332 0.000 2.376 142 N HA -0.055 4.668 4.740 -0.029 0.000 0.177 142 N C 2.128 177.646 175.510 0.014 0.000 1.024 142 N CA 1.712 54.732 53.050 -0.051 0.000 0.893 142 N CB 0.152 38.640 38.487 0.001 0.000 0.980 142 N HN 0.495 nan 8.380 nan 0.000 0.439 143 T N -3.287 111.263 114.554 -0.007 0.000 3.004 143 T HA 0.302 4.634 4.350 -0.029 0.000 0.266 143 T C 0.805 175.536 174.700 0.052 0.000 0.986 143 T CA -0.215 61.904 62.100 0.033 0.000 0.902 143 T CB 0.352 69.232 68.868 0.020 0.000 1.118 143 T HN 0.042 nan 8.240 nan 0.000 0.522 144 E N -0.248 119.984 120.200 0.053 0.000 2.759 144 E HA 0.387 4.720 4.350 -0.029 0.000 0.220 144 E C 0.654 177.352 176.600 0.164 0.000 0.974 144 E CA -0.444 56.005 56.400 0.082 0.000 1.148 144 E CB 0.170 29.897 29.700 0.045 0.000 1.059 144 E HN 0.371 nan 8.360 nan 0.000 0.493 145 F N 2.779 122.725 119.950 -0.006 0.000 2.082 145 F HA -0.391 4.118 4.527 -0.030 0.000 0.298 145 F C 2.607 178.442 175.800 0.059 0.000 1.091 145 F CA 1.855 59.879 58.000 0.040 0.000 1.230 145 F CB 0.222 39.296 39.000 0.123 0.000 0.983 145 F HN 0.281 nan 8.300 nan 0.000 0.485 146 E N 0.658 120.935 120.200 0.129 0.000 2.331 146 E HA -0.239 4.094 4.350 -0.029 0.000 0.199 146 E C 1.841 178.462 176.600 0.035 0.000 1.008 146 E CA 1.697 58.098 56.400 0.002 0.000 0.843 146 E CB -1.281 28.429 29.700 0.018 0.000 0.761 146 E HN 0.608 nan 8.360 nan 0.000 0.507 147 K N 0.636 121.083 120.400 0.079 0.000 2.211 147 K HA 0.105 4.408 4.320 -0.029 0.000 0.204 147 K C 2.221 178.883 176.600 0.103 0.000 1.047 147 K CA 1.240 57.577 56.287 0.082 0.000 0.935 147 K CB -0.897 31.650 32.500 0.078 0.000 0.728 147 K HN 0.540 nan 8.250 nan 0.000 0.452 148 L N -0.323 120.967 121.223 0.111 0.000 2.261 148 L HA -0.098 4.225 4.340 -0.029 0.000 0.216 148 L C 2.877 179.868 176.870 0.202 0.000 1.114 148 L CA 0.999 55.949 54.840 0.183 0.000 0.777 148 L CB -0.395 41.767 42.059 0.172 0.000 0.910 148 L HN 0.478 nan 8.230 nan 0.000 0.440 149 A N -1.046 121.833 122.820 0.098 0.000 2.178 149 A HA -0.069 4.234 4.320 -0.029 0.000 0.211 149 A C 1.533 179.175 177.584 0.097 0.000 1.157 149 A CA 0.868 52.954 52.037 0.082 0.000 0.780 149 A CB -0.038 18.972 19.000 0.017 0.000 0.828 149 A HN 0.364 nan 8.150 nan 0.000 0.476 150 D N -2.640 117.819 120.400 0.098 0.000 2.479 150 D HA 0.086 4.709 4.640 -0.029 0.000 0.221 150 D C -0.110 176.216 176.300 0.042 0.000 1.104 150 D CA -0.229 53.810 54.000 0.064 0.000 0.849 150 D CB -0.074 40.751 40.800 0.042 0.000 1.072 150 D HN 0.421 nan 8.370 nan 0.000 0.502 151 Y N 2.744 122.979 120.300 -0.107 0.000 2.712 151 Y HA -0.012 4.520 4.550 -0.031 0.000 0.333 151 Y C 0.505 176.193 175.900 -0.354 0.000 1.225 151 Y CA -0.164 57.758 58.100 -0.295 0.000 1.499 151 Y CB 0.341 38.490 38.460 -0.519 0.000 1.288 151 Y HN -0.251 nan 8.280 nan 0.000 0.575 152 N N 5.431 123.629 118.700 -0.836 0.000 2.482 152 N HA 0.064 4.787 4.740 -0.029 0.000 0.242 152 N C -0.481 174.679 175.510 -0.582 0.000 1.100 152 N CA 0.042 52.778 53.050 -0.523 0.000 0.946 152 N CB -0.363 37.898 38.487 -0.377 0.000 1.227 152 N HN 0.570 nan 8.380 nan 0.000 0.508 153 F N 1.248 121.161 119.950 -0.061 0.000 2.802 153 F HA 0.148 4.657 4.527 -0.030 0.000 0.300 153 F C 1.730 177.549 175.800 0.033 0.000 1.168 153 F CA 0.076 58.121 58.000 0.074 0.000 1.433 153 F CB 0.025 39.117 39.000 0.154 0.000 1.115 153 F HN 0.532 nan 8.300 nan 0.000 0.582 154 N N 0.440 119.205 118.700 0.109 0.000 2.331 154 N HA -0.095 4.628 4.740 -0.029 0.000 0.180 154 N C 1.817 177.351 175.510 0.040 0.000 1.019 154 N CA 1.500 54.595 53.050 0.075 0.000 0.881 154 N CB -0.001 38.506 38.487 0.033 0.000 0.972 154 N HN 0.527 nan 8.380 nan 0.000 0.435 155 E N -0.558 119.631 120.200 -0.019 0.000 2.603 155 E HA 0.204 4.537 4.350 -0.029 0.000 0.224 155 E C 0.567 177.149 176.600 -0.030 0.000 0.896 155 E CA 0.022 56.406 56.400 -0.027 0.000 1.224 155 E CB -0.799 28.865 29.700 -0.061 0.000 1.206 155 E HN 0.322 nan 8.360 nan 0.000 0.576 156 C N 2.126 121.374 119.300 -0.087 0.000 2.977 156 C HA -0.082 4.361 4.460 -0.029 0.000 0.252 156 C C -2.026 173.003 174.990 0.065 0.000 1.310 156 C CA -0.702 58.333 59.018 0.027 0.000 2.393 156 C CB -2.547 25.369 27.740 0.293 0.000 1.512 156 C HN 0.495 nan 8.230 nan 0.000 0.453 157 P HA 0.199 nan 4.420 nan 0.000 0.262 157 P C 0.423 177.794 177.300 0.118 0.000 1.182 157 P CA 0.828 63.924 63.100 -0.006 0.000 0.761 157 P CB 0.564 32.213 31.700 -0.084 0.000 0.795 158 S N 3.130 118.877 115.700 0.078 0.000 2.572 158 S HA 0.153 4.605 4.470 -0.029 0.000 0.279 158 S C 0.228 174.870 174.600 0.070 0.000 1.341 158 S CA -0.019 58.228 58.200 0.077 0.000 1.043 158 S CB -0.293 62.936 63.200 0.048 0.000 0.887 158 S HN 0.487 nan 8.310 nan 0.000 0.516 159 N N 3.266 122.001 118.700 0.059 0.000 2.824 159 N HA 0.388 5.111 4.740 -0.029 0.000 0.224 159 N C -3.160 172.367 175.510 0.028 0.000 1.418 159 N CA -1.195 51.883 53.050 0.046 0.000 0.743 159 N CB 1.123 39.644 38.487 0.056 0.000 1.395 159 N HN 0.307 nan 8.380 nan 0.000 0.548 160 P HA -0.073 nan 4.420 nan 0.000 0.266 160 P C -0.372 176.938 177.300 0.017 0.000 1.186 160 P CA -0.078 63.029 63.100 0.011 0.000 0.767 160 P CB 0.628 32.336 31.700 0.013 0.000 0.820 161 V N 4.986 124.900 119.914 -0.001 0.000 2.572 161 V HA 0.179 4.281 4.120 -0.029 0.000 0.291 161 V C 0.879 177.019 176.094 0.075 0.000 1.039 161 V CA 0.698 63.008 62.300 0.016 0.000 1.055 161 V CB -0.160 31.616 31.823 -0.077 0.000 0.969 161 V HN 0.537 nan 8.190 nan 0.000 0.482 162 R N 2.128 122.719 120.500 0.153 0.000 2.764 162 R HA 0.628 4.951 4.340 -0.029 0.000 0.270 162 R C 0.764 177.167 176.300 0.172 0.000 1.014 162 R CA -0.220 55.961 56.100 0.136 0.000 0.904 162 R CB 1.882 32.226 30.300 0.074 0.000 1.236 162 R HN 0.867 nan 8.270 nan 0.000 0.466 163 G N 0.129 108.977 108.800 0.081 0.000 2.162 163 G HA2 -0.299 3.643 3.960 -0.029 0.000 0.260 163 G HA3 -0.299 3.643 3.960 -0.029 0.000 0.260 163 G C -0.732 174.088 174.900 -0.134 0.000 0.976 163 G CA 0.280 45.360 45.100 -0.033 0.000 0.655 163 G HN 0.402 nan 8.290 nan 0.000 0.533 164 Y N 0.580 120.893 120.300 0.021 0.000 2.352 164 Y HA 0.561 5.095 4.550 -0.027 0.000 0.339 164 Y C 1.108 177.033 175.900 0.042 0.000 0.992 164 Y CA -0.137 57.984 58.100 0.035 0.000 1.100 164 Y CB 1.884 40.360 38.460 0.026 0.000 1.192 164 Y HN 0.281 nan 8.280 nan 0.000 0.458 165 G N 3.729 112.644 108.800 0.193 0.000 2.483 165 G HA2 0.404 4.347 3.960 -0.029 0.000 0.248 165 G HA3 0.404 4.347 3.960 -0.029 0.000 0.248 165 G C -0.642 174.374 174.900 0.192 0.000 1.248 165 G CA -0.444 44.750 45.100 0.157 0.000 0.838 165 G HN 0.440 nan 8.290 nan 0.000 0.566 166 I N 1.830 122.480 120.570 0.134 0.000 2.377 166 I HA 0.394 4.547 4.170 -0.029 0.000 0.293 166 I C -0.199 175.998 176.117 0.134 0.000 0.987 166 I CA -0.767 60.580 61.300 0.078 0.000 1.185 166 I CB 0.792 38.804 38.000 0.020 0.000 1.341 166 I HN 0.681 nan 8.210 nan 0.000 0.455 167 Y N 0.000 120.324 120.300 0.041 0.000 2.660 167 Y HA 0.000 4.534 4.550 -0.027 0.000 0.201 167 Y CA 0.000 58.120 58.100 0.033 0.000 1.940 167 Y CB 0.000 38.483 38.460 0.038 0.000 1.050 167 Y HN 0.000 nan 8.280 nan 0.000 0.758