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 3dgg_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IScRASKSVS TSGYSYMHWY QQKPGQPPKL DATA SEQUENCE LIYLASNLES GVPARFSGSG SGTDFTLNIH PVEEEDAATY YcQHSRELLT DATA SEQUENCE FGAGTKLELK RADAAPTVSI FPPSSEQLTS GGASVVcFLN NFYPKDINVK DATA SEQUENCE WKIDGSERQN GVLNSWTDQD SKDSTYSMSS TLTLTKDEYE RHNSYTcEAT DATA SEQUENCE HKTSTSPIVK SFNRN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.303 176.300 0.006 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 I N 3.109 123.683 120.570 0.008 0.000 2.355 2 I HA 0.372 4.542 4.170 -0.000 0.000 0.288 2 I C -0.252 175.857 176.117 -0.014 0.000 0.999 2 I CA -0.917 60.371 61.300 -0.020 0.000 1.163 2 I CB 1.808 39.767 38.000 -0.069 0.000 1.316 2 I HN -0.079 nan 8.210 nan 0.000 0.454 3 V N 5.689 125.596 119.914 -0.012 0.000 2.630 3 V HA 0.600 4.720 4.120 -0.000 0.000 0.305 3 V C -0.490 175.602 176.094 -0.003 0.000 1.046 3 V CA -0.762 61.539 62.300 0.002 0.000 0.934 3 V CB 1.957 33.788 31.823 0.014 0.000 1.003 3 V HN 0.484 nan 8.190 nan 0.000 0.451 4 L N 3.309 124.537 121.223 0.010 0.000 2.287 4 L HA 0.522 4.862 4.340 -0.000 0.000 0.287 4 L C -0.023 176.875 176.870 0.047 0.000 1.022 4 L CA -0.222 54.626 54.840 0.015 0.000 0.814 4 L CB 1.845 43.901 42.059 -0.005 0.000 1.217 4 L HN 0.779 nan 8.230 nan 0.000 0.420 5 T N 2.853 117.441 114.554 0.056 0.000 2.753 5 T HA 0.238 4.587 4.350 -0.000 0.000 0.297 5 T C -0.191 174.567 174.700 0.096 0.000 0.981 5 T CA -0.294 61.849 62.100 0.071 0.000 0.956 5 T CB 1.235 70.138 68.868 0.059 0.000 0.936 5 T HN 0.477 nan 8.240 nan 0.000 0.463 6 Q N 2.622 122.489 119.800 0.112 0.000 2.241 6 Q HA 0.583 4.923 4.340 -0.000 0.000 0.254 6 Q C -0.577 175.501 176.000 0.131 0.000 0.917 6 Q CA -0.554 55.340 55.803 0.151 0.000 0.919 6 Q CB 0.802 29.647 28.738 0.178 0.000 1.237 6 Q HN 0.796 nan 8.270 nan 0.000 0.434 7 S N 3.364 119.149 115.700 0.141 0.000 2.541 7 S HA 0.711 5.181 4.470 -0.000 0.000 0.271 7 S C -2.868 171.790 174.600 0.096 0.000 1.133 7 S CA -1.287 56.973 58.200 0.100 0.000 0.876 7 S CB 2.035 65.282 63.200 0.078 0.000 1.105 7 S HN 0.494 nan 8.310 nan 0.000 0.470 8 P HA 0.409 nan 4.420 nan 0.000 0.278 8 P C 0.790 178.122 177.300 0.054 0.000 1.266 8 P CA -0.457 62.673 63.100 0.050 0.000 0.807 8 P CB 0.782 32.501 31.700 0.032 0.000 1.094 9 A N 0.675 123.518 122.820 0.038 0.000 1.930 9 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 9 A C 1.176 178.774 177.584 0.024 0.000 1.175 9 A CA 1.489 53.545 52.037 0.031 0.000 0.627 9 A CB -0.703 18.306 19.000 0.016 0.000 0.815 9 A HN 0.554 nan 8.150 nan 0.000 0.443 10 S N -1.588 114.123 115.700 0.018 0.000 2.536 10 S HA 0.635 5.105 4.470 -0.000 0.000 0.287 10 S C -1.559 173.059 174.600 0.031 0.000 1.101 10 S CA -0.410 57.802 58.200 0.020 0.000 0.950 10 S CB 1.652 64.845 63.200 -0.011 0.000 1.056 10 S HN 0.410 nan 8.310 nan 0.000 0.481 11 L N 2.998 124.251 121.223 0.050 0.000 2.438 11 L HA 0.849 5.189 4.340 -0.000 0.000 0.270 11 L C -0.908 176.007 176.870 0.076 0.000 0.972 11 L CA -0.375 54.494 54.840 0.049 0.000 0.831 11 L CB 1.354 43.434 42.059 0.034 0.000 1.273 11 L HN 0.725 nan 8.230 nan 0.000 0.405 12 A N 4.994 127.864 122.820 0.085 0.000 2.287 12 A HA 0.830 5.150 4.320 -0.000 0.000 0.317 12 A C -1.299 176.337 177.584 0.088 0.000 1.220 12 A CA -0.466 51.648 52.037 0.128 0.000 0.835 12 A CB 1.137 20.257 19.000 0.200 0.000 1.180 12 A HN 0.522 nan 8.150 nan 0.000 0.500 13 V N 1.984 121.939 119.914 0.069 0.000 2.709 13 V HA 0.378 4.498 4.120 -0.000 0.000 0.308 13 V C 0.495 176.603 176.094 0.023 0.000 1.062 13 V CA -0.631 61.688 62.300 0.031 0.000 0.901 13 V CB 2.142 33.967 31.823 0.003 0.000 1.003 13 V HN 0.915 nan 8.190 nan 0.000 0.425 14 S N 3.233 118.938 115.700 0.009 0.000 2.562 14 S HA 0.309 4.779 4.470 -0.000 0.000 0.281 14 S C -0.059 174.538 174.600 -0.006 0.000 1.333 14 S CA -0.274 57.923 58.200 -0.005 0.000 1.052 14 S CB 0.502 63.696 63.200 -0.009 0.000 0.884 14 S HN 0.554 nan 8.310 nan 0.000 0.506 15 L N 3.813 125.027 121.223 -0.014 0.000 2.628 15 L HA 0.304 4.644 4.340 -0.000 0.000 0.274 15 L C 1.343 178.207 176.870 -0.010 0.000 1.209 15 L CA 1.949 56.780 54.840 -0.014 0.000 0.930 15 L CB -0.509 41.538 42.059 -0.021 0.000 1.183 15 L HN 0.959 nan 8.230 nan 0.000 0.492 16 G N 2.105 110.901 108.800 -0.007 0.000 2.317 16 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.227 16 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.227 16 G C 0.572 175.512 174.900 0.067 0.000 1.042 16 G CA 0.224 45.328 45.100 0.006 0.000 0.623 16 G HN 0.633 nan 8.290 nan 0.000 0.509 17 Q N 0.246 120.073 119.800 0.045 0.000 2.722 17 Q HA 0.414 4.753 4.340 -0.000 0.000 0.214 17 Q C 0.690 176.723 176.000 0.055 0.000 1.109 17 Q CA 0.021 55.845 55.803 0.036 0.000 1.066 17 Q CB 0.404 29.136 28.738 -0.009 0.000 1.290 17 Q HN 0.495 nan 8.270 nan 0.000 0.620 18 R N -0.363 120.081 120.500 -0.094 0.000 2.407 18 R HA 0.522 4.862 4.340 -0.000 0.000 0.303 18 R C -1.521 174.703 176.300 -0.127 0.000 0.981 18 R CA -0.147 55.849 56.100 -0.173 0.000 0.905 18 R CB 1.090 31.122 30.300 -0.447 0.000 1.099 18 R HN 0.578 nan 8.270 nan 0.000 0.459 19 A N 3.003 125.746 122.820 -0.128 0.000 2.292 19 A HA 0.479 4.799 4.320 -0.000 0.000 0.319 19 A C -0.877 176.608 177.584 -0.166 0.000 1.206 19 A CA -0.500 51.455 52.037 -0.136 0.000 0.835 19 A CB 1.408 20.313 19.000 -0.159 0.000 1.164 19 A HN 0.730 nan 8.150 nan 0.000 0.505 20 T N 3.495 117.967 114.554 -0.136 0.000 2.815 20 T HA 0.517 4.867 4.350 -0.000 0.000 0.289 20 T C -0.385 174.248 174.700 -0.111 0.000 1.000 20 T CA 0.062 62.081 62.100 -0.135 0.000 0.958 20 T CB 0.285 69.095 68.868 -0.097 0.000 0.944 20 T HN 0.471 nan 8.240 nan 0.000 0.442 21 I N 2.098 122.570 120.570 -0.163 0.000 2.441 21 I HA 0.534 4.704 4.170 -0.000 0.000 0.295 21 I C 0.324 176.466 176.117 0.042 0.000 0.994 21 I CA -0.703 60.552 61.300 -0.076 0.000 1.144 21 I CB 1.915 39.831 38.000 -0.140 0.000 1.314 21 I HN 0.469 nan 8.210 nan 0.000 0.445 22 S N 4.663 120.474 115.700 0.185 0.000 2.501 22 S HA 0.577 5.047 4.470 -0.000 0.000 0.301 22 S C -1.199 173.629 174.600 0.380 0.000 1.096 22 S CA -0.425 57.933 58.200 0.264 0.000 1.063 22 S CB 1.442 64.730 63.200 0.147 0.000 1.042 22 S HN 0.744 nan 8.310 nan 0.000 0.494 23 c N 5.200 124.050 118.600 0.416 0.000 2.446 23 c HA 0.697 5.267 4.570 -0.000 0.000 0.329 23 c C -0.587 173.658 174.090 0.257 0.000 1.166 23 c CA -0.616 55.889 56.329 0.292 0.000 1.341 23 c CB 0.533 43.143 42.510 0.167 0.000 1.970 23 c HN 1.032 nan 8.230 nan 0.000 0.452 24 R N 4.108 124.707 120.500 0.165 0.000 2.494 24 R HA 0.741 5.081 4.340 -0.000 0.000 0.305 24 R C -0.493 175.863 176.300 0.093 0.000 0.959 24 R CA -0.176 56.005 56.100 0.135 0.000 0.864 24 R CB 1.569 31.922 30.300 0.087 0.000 1.159 24 R HN 0.881 nan 8.270 nan 0.000 0.446 25 A N 2.091 124.969 122.820 0.097 0.000 2.306 25 A HA 0.259 4.579 4.320 -0.000 0.000 0.314 25 A C 0.988 178.581 177.584 0.014 0.000 1.164 25 A CA -0.397 51.654 52.037 0.025 0.000 0.822 25 A CB 1.178 20.176 19.000 -0.003 0.000 1.130 25 A HN 0.965 nan 8.150 nan 0.000 0.496 26 S N 1.659 117.356 115.700 -0.006 0.000 2.423 26 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 26 S C 0.687 175.284 174.600 -0.005 0.000 1.014 26 S CA 1.158 59.358 58.200 -0.001 0.000 0.965 26 S CB -0.282 62.917 63.200 -0.002 0.000 0.785 26 S HN 0.694 nan 8.310 nan 0.000 0.495 27 K N 0.393 120.783 120.400 -0.018 0.000 2.433 27 K HA 0.533 4.853 4.320 -0.000 0.000 0.252 27 K C -0.842 175.750 176.600 -0.013 0.000 1.015 27 K CA -0.664 55.615 56.287 -0.014 0.000 0.860 27 K CB 1.695 34.185 32.500 -0.016 0.000 1.359 27 K HN 0.026 nan 8.250 nan 0.000 0.452 28 S N 0.532 116.234 115.700 0.004 0.000 2.549 28 S HA 0.084 4.554 4.470 -0.000 0.000 0.283 28 S C 0.525 175.140 174.600 0.024 0.000 1.320 28 S CA -0.672 57.546 58.200 0.030 0.000 1.058 28 S CB 0.318 63.538 63.200 0.032 0.000 0.882 28 S HN 0.468 nan 8.310 nan 0.000 0.498 29 V N 2.616 122.567 119.914 0.062 0.000 3.099 29 V HA 0.479 4.598 4.120 -0.000 0.000 0.356 29 V C 0.430 176.643 176.094 0.199 0.000 1.364 29 V CA -0.004 62.330 62.300 0.056 0.000 1.229 29 V CB 0.019 31.751 31.823 -0.152 0.000 1.227 29 V HN 0.656 nan 8.190 nan 0.000 0.493 30 S N 0.204 116.007 115.700 0.172 0.000 2.937 30 S HA 0.078 4.548 4.470 -0.000 0.000 0.252 30 S C 1.603 176.269 174.600 0.109 0.000 1.022 30 S CA 0.464 58.767 58.200 0.173 0.000 1.079 30 S CB 0.595 63.894 63.200 0.165 0.000 1.035 30 S HN 0.836 nan 8.310 nan 0.000 0.594 31 T N -1.312 113.298 114.554 0.093 0.000 3.072 31 T HA 0.101 4.451 4.350 -0.000 0.000 0.266 31 T C 1.455 176.184 174.700 0.049 0.000 1.127 31 T CA 1.144 63.278 62.100 0.056 0.000 1.107 31 T CB -0.034 68.860 68.868 0.044 0.000 0.910 31 T HN 0.196 nan 8.240 nan 0.000 0.513 32 S N -0.781 114.963 115.700 0.074 0.000 2.526 32 S HA 0.590 5.060 4.470 -0.000 0.000 0.220 32 S C 1.295 175.911 174.600 0.028 0.000 1.017 32 S CA 0.357 58.592 58.200 0.059 0.000 0.930 32 S CB 0.197 63.446 63.200 0.082 0.000 0.856 32 S HN 0.882 nan 8.310 nan 0.000 0.497 33 G N 0.165 108.973 108.800 0.013 0.000 3.400 33 G HA2 0.018 3.978 3.960 -0.000 0.000 0.111 33 G HA3 0.018 3.978 3.960 -0.000 0.000 0.111 33 G C -1.016 173.771 174.900 -0.189 0.000 2.370 33 G CA -0.606 44.400 45.100 -0.157 0.000 1.153 33 G HN 0.275 nan 8.290 nan 0.000 0.329 34 Y N 2.324 122.664 120.300 0.067 0.000 2.301 34 Y HA 0.652 5.202 4.550 -0.000 0.000 0.325 34 Y C 0.707 176.590 175.900 -0.029 0.000 1.203 34 Y CA -0.443 57.604 58.100 -0.088 0.000 1.255 34 Y CB 1.790 40.024 38.460 -0.376 0.000 1.232 34 Y HN 0.141 nan 8.280 nan 0.000 0.501 35 S N 2.949 118.745 115.700 0.160 0.000 2.411 35 S HA 0.122 4.591 4.470 -0.000 0.000 0.304 35 S C -0.621 173.956 174.600 -0.038 0.000 1.098 35 S CA -0.568 57.734 58.200 0.170 0.000 1.068 35 S CB -0.762 62.646 63.200 0.347 0.000 1.032 35 S HN 0.483 nan 8.310 nan 0.000 0.511 36 Y N 2.935 123.239 120.300 0.006 0.000 3.028 36 Y HA 0.159 4.709 4.550 -0.000 0.000 0.381 36 Y C 0.465 176.118 175.900 -0.413 0.000 1.139 36 Y CA -0.141 57.872 58.100 -0.145 0.000 2.013 36 Y CB -0.382 38.031 38.460 -0.079 0.000 2.146 36 Y HN 0.378 nan 8.280 nan 0.000 0.412 37 M N 0.618 119.919 119.600 -0.497 0.000 2.311 37 M HA 0.352 4.832 4.480 -0.000 0.000 0.325 37 M C -0.772 175.181 176.300 -0.577 0.000 1.061 37 M CA -0.665 54.239 55.300 -0.659 0.000 0.957 37 M CB 1.411 33.412 32.600 -0.998 0.000 1.646 37 M HN 0.410 nan 8.290 nan 0.000 0.434 38 H N 0.328 119.249 119.070 -0.249 0.000 2.731 38 H HA 0.589 5.144 4.556 -0.000 0.000 0.368 38 H C -1.547 173.609 175.328 -0.286 0.000 1.168 38 H CA -0.596 55.347 56.048 -0.174 0.000 1.181 38 H CB 2.094 31.801 29.762 -0.091 0.000 1.743 38 H HN 0.621 nan 8.280 nan 0.000 0.547 39 W N 1.396 122.690 121.300 -0.009 0.000 2.702 39 W HA 0.450 5.110 4.660 -0.000 0.000 0.331 39 W C -1.322 175.124 176.519 -0.121 0.000 1.049 39 W CA -0.528 56.863 57.345 0.076 0.000 1.230 39 W CB 1.186 30.715 29.460 0.115 0.000 1.408 39 W HN 0.446 nan 8.180 nan 0.000 0.492 40 Y N 1.087 121.699 120.300 0.519 0.000 2.536 40 Y HA 0.408 4.957 4.550 -0.000 0.000 0.347 40 Y C -0.143 175.934 175.900 0.296 0.000 1.000 40 Y CA -1.384 56.923 58.100 0.345 0.000 1.051 40 Y CB 2.230 40.873 38.460 0.306 0.000 1.259 40 Y HN 0.285 nan 8.280 nan 0.000 0.468 41 Q N 2.501 122.440 119.800 0.231 0.000 2.333 41 Q HA 0.423 4.763 4.340 -0.000 0.000 0.267 41 Q C -1.650 174.327 176.000 -0.040 0.000 1.012 41 Q CA -0.849 54.873 55.803 -0.134 0.000 0.824 41 Q CB 2.124 30.718 28.738 -0.241 0.000 1.290 41 Q HN 0.831 nan 8.270 nan 0.000 0.449 42 Q N 3.262 123.006 119.800 -0.093 0.000 2.304 42 Q HA 0.417 4.757 4.340 -0.000 0.000 0.270 42 Q C -1.565 174.406 176.000 -0.048 0.000 1.035 42 Q CA -0.551 55.251 55.803 -0.002 0.000 0.781 42 Q CB 1.750 30.566 28.738 0.131 0.000 1.261 42 Q HN 0.517 nan 8.270 nan 0.000 0.444 43 K N 3.509 123.894 120.400 -0.024 0.000 2.208 43 K HA 0.532 4.852 4.320 -0.000 0.000 0.247 43 K C -2.550 174.053 176.600 0.005 0.000 0.953 43 K CA -2.099 54.181 56.287 -0.012 0.000 0.837 43 K CB 1.386 33.882 32.500 -0.006 0.000 1.131 43 K HN 0.427 nan 8.250 nan 0.000 0.431 44 P HA -0.076 nan 4.420 nan 0.000 0.264 44 P C 0.446 177.752 177.300 0.010 0.000 1.183 44 P CA 0.964 64.074 63.100 0.017 0.000 0.763 44 P CB 0.299 32.013 31.700 0.024 0.000 0.807 45 G N 1.426 110.230 108.800 0.006 0.000 2.155 45 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 45 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 45 G C -0.089 174.808 174.900 -0.005 0.000 0.983 45 G CA -0.109 44.991 45.100 0.000 0.000 0.676 45 G HN 0.604 nan 8.290 nan 0.000 0.528 46 Q N -0.230 119.566 119.800 -0.007 0.000 2.423 46 Q HA 0.535 4.875 4.340 -0.000 0.000 0.278 46 Q C -2.491 173.497 176.000 -0.020 0.000 1.097 46 Q CA -2.045 53.752 55.803 -0.010 0.000 0.809 46 Q CB 2.822 31.558 28.738 -0.004 0.000 1.391 46 Q HN 0.204 nan 8.270 nan 0.000 0.428 47 P HA 0.167 nan 4.420 nan 0.000 0.272 47 P C -2.595 174.692 177.300 -0.023 0.000 1.240 47 P CA -1.254 61.821 63.100 -0.041 0.000 0.791 47 P CB -0.447 31.233 31.700 -0.035 0.000 0.978 48 P HA 0.173 nan 4.420 nan 0.000 0.269 48 P C -0.282 177.092 177.300 0.123 0.000 1.209 48 P CA 0.265 63.383 63.100 0.030 0.000 0.776 48 P CB 0.374 32.014 31.700 -0.101 0.000 0.876 49 K N 2.754 123.260 120.400 0.177 0.000 2.244 49 K HA 0.374 4.693 4.320 -0.000 0.000 0.260 49 K C -0.872 175.849 176.600 0.202 0.000 0.951 49 K CA -0.994 55.383 56.287 0.151 0.000 0.826 49 K CB 0.752 33.278 32.500 0.045 0.000 1.108 49 K HN 0.256 nan 8.250 nan 0.000 0.433 50 L N 5.847 127.150 121.223 0.133 0.000 2.410 50 L HA 0.131 4.471 4.340 -0.000 0.000 0.273 50 L C 0.042 176.846 176.870 -0.109 0.000 1.144 50 L CA 0.605 55.361 54.840 -0.140 0.000 0.863 50 L CB 0.474 42.440 42.059 -0.155 0.000 1.140 50 L HN 0.860 nan 8.230 nan 0.000 0.463 51 L N 4.973 126.123 121.223 -0.121 0.000 2.519 51 L HA 0.314 4.654 4.340 -0.000 0.000 0.194 51 L C -0.078 176.798 176.870 0.010 0.000 1.072 51 L CA -0.055 54.728 54.840 -0.095 0.000 0.845 51 L CB 0.141 42.105 42.059 -0.158 0.000 1.138 51 L HN 0.410 nan 8.230 nan 0.000 0.487 52 I N 0.254 120.876 120.570 0.086 0.000 2.465 52 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 52 I C -0.935 175.302 176.117 0.199 0.000 1.014 52 I CA -0.624 60.768 61.300 0.154 0.000 1.093 52 I CB 1.440 39.585 38.000 0.240 0.000 1.267 52 I HN 0.061 nan 8.210 nan 0.000 0.431 53 Y N 3.911 124.238 120.300 0.045 0.000 2.509 53 Y HA 0.716 5.266 4.550 -0.000 0.000 0.341 53 Y C 0.494 176.466 175.900 0.120 0.000 1.038 53 Y CA -1.423 56.739 58.100 0.102 0.000 1.089 53 Y CB 1.281 39.680 38.460 -0.102 0.000 1.241 53 Y HN 0.432 nan 8.280 nan 0.000 0.468 54 L N 2.483 123.827 121.223 0.203 0.000 3.739 54 L HA -0.397 3.942 4.340 -0.000 0.000 0.442 54 L C 1.097 177.934 176.870 -0.056 0.000 1.241 54 L CA 0.777 55.573 54.840 -0.075 0.000 0.819 54 L CB -1.920 40.002 42.059 -0.227 0.000 1.679 54 L HN 1.360 nan 8.230 nan 0.000 0.889 55 A N -1.993 120.842 122.820 0.025 0.000 2.624 55 A HA -0.361 3.959 4.320 -0.000 0.000 0.235 55 A C 1.524 179.221 177.584 0.188 0.000 0.588 55 A CA 2.221 54.367 52.037 0.182 0.000 1.172 55 A CB -1.724 17.465 19.000 0.315 0.000 1.370 55 A HN 1.354 nan 8.150 nan 0.000 0.695 56 S N -0.961 114.760 115.700 0.035 0.000 2.687 56 S HA 0.339 4.809 4.470 -0.000 0.000 0.247 56 S C 0.001 174.536 174.600 -0.108 0.000 1.050 56 S CA 0.418 58.618 58.200 0.000 0.000 1.063 56 S CB -0.192 63.017 63.200 0.015 0.000 1.039 56 S HN 0.691 nan 8.310 nan 0.000 0.580 57 N N 1.981 120.496 118.700 -0.308 0.000 2.426 57 N HA 0.489 5.229 4.740 -0.000 0.000 0.275 57 N C -1.081 174.273 175.510 -0.261 0.000 1.019 57 N CA -0.434 52.335 53.050 -0.469 0.000 0.941 57 N CB 1.173 38.968 38.487 -1.153 0.000 1.123 57 N HN 0.235 nan 8.380 nan 0.000 0.486 58 L N 1.685 122.885 121.223 -0.039 0.000 2.410 58 L HA 0.089 4.429 4.340 -0.000 0.000 0.273 58 L C 1.010 178.001 176.870 0.202 0.000 1.152 58 L CA -0.097 54.791 54.840 0.080 0.000 0.855 58 L CB 0.454 42.557 42.059 0.074 0.000 1.129 58 L HN 0.441 nan 8.230 nan 0.000 0.463 59 E N 1.906 122.219 120.200 0.187 0.000 2.418 59 E HA 0.051 4.401 4.350 -0.000 0.000 0.261 59 E C -0.277 176.366 176.600 0.071 0.000 1.070 59 E CA -0.016 56.461 56.400 0.127 0.000 0.931 59 E CB 0.985 30.704 29.700 0.031 0.000 0.954 59 E HN 0.478 nan 8.360 nan 0.000 0.439 60 S N 0.404 116.125 115.700 0.035 0.000 2.549 60 S HA 0.281 4.751 4.470 -0.000 0.000 0.286 60 S C 1.047 175.657 174.600 0.018 0.000 1.314 60 S CA 0.626 58.841 58.200 0.025 0.000 1.062 60 S CB 0.602 63.804 63.200 0.005 0.000 0.865 60 S HN 0.713 nan 8.310 nan 0.000 0.498 61 G N 1.725 110.541 108.800 0.026 0.000 2.176 61 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.253 61 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.253 61 G C 0.027 174.948 174.900 0.034 0.000 0.979 61 G CA 0.002 45.117 45.100 0.025 0.000 0.641 61 G HN 0.723 nan 8.290 nan 0.000 0.530 62 V N 2.170 122.108 119.914 0.039 0.000 2.432 62 V HA 0.477 4.597 4.120 -0.000 0.000 0.275 62 V C -1.268 174.898 176.094 0.120 0.000 1.043 62 V CA -1.546 60.782 62.300 0.047 0.000 0.925 62 V CB 1.315 33.136 31.823 -0.002 0.000 0.985 62 V HN 0.160 nan 8.190 nan 0.000 0.466 63 P HA 0.153 nan 4.420 nan 0.000 0.269 63 P C 0.540 177.960 177.300 0.200 0.000 1.209 63 P CA -0.205 63.008 63.100 0.189 0.000 0.776 63 P CB 0.719 32.548 31.700 0.214 0.000 0.876 64 A N 2.697 125.577 122.820 0.100 0.000 2.248 64 A HA -0.147 4.173 4.320 -0.000 0.000 0.210 64 A C 2.151 179.749 177.584 0.022 0.000 1.174 64 A CA 0.835 52.911 52.037 0.065 0.000 0.750 64 A CB -0.958 18.059 19.000 0.028 0.000 0.780 64 A HN 0.546 nan 8.150 nan 0.000 0.478 65 R N -1.072 119.419 120.500 -0.015 0.000 2.105 65 R HA -0.098 4.242 4.340 -0.000 0.000 0.239 65 R C -0.467 175.664 176.300 -0.281 0.000 1.135 65 R CA 0.911 56.900 56.100 -0.186 0.000 0.967 65 R CB -0.198 29.924 30.300 -0.296 0.000 0.861 65 R HN 0.429 nan 8.270 nan 0.000 0.442 66 F N 0.529 120.464 119.950 -0.024 0.000 2.396 66 F HA 0.214 4.740 4.527 -0.000 0.000 0.343 66 F C 0.343 176.113 175.800 -0.051 0.000 1.104 66 F CA -0.278 57.693 58.000 -0.048 0.000 1.161 66 F CB 1.626 40.613 39.000 -0.022 0.000 1.146 66 F HN -0.013 nan 8.300 nan 0.000 0.522 67 S N 1.335 117.075 115.700 0.068 0.000 2.546 67 S HA 0.905 5.375 4.470 -0.000 0.000 0.274 67 S C -0.731 173.849 174.600 -0.034 0.000 1.121 67 S CA -0.815 57.399 58.200 0.023 0.000 0.887 67 S CB 1.749 64.951 63.200 0.003 0.000 1.094 67 S HN 0.950 nan 8.310 nan 0.000 0.474 68 G N 0.536 109.334 108.800 -0.003 0.000 2.524 68 G HA2 0.741 4.701 3.960 -0.000 0.000 0.310 68 G HA3 0.741 4.701 3.960 -0.000 0.000 0.310 68 G C -0.653 174.300 174.900 0.088 0.000 1.279 68 G CA -0.465 44.648 45.100 0.021 0.000 0.974 68 G HN 1.536 nan 8.290 nan 0.000 0.484 69 S N -0.563 115.221 115.700 0.140 0.000 2.705 69 S HA 0.969 5.439 4.470 -0.000 0.000 0.280 69 S C -0.031 174.683 174.600 0.189 0.000 1.174 69 S CA -0.101 58.177 58.200 0.130 0.000 0.823 69 S CB 1.689 64.915 63.200 0.044 0.000 1.162 69 S HN 2.615 nan 8.310 nan 0.000 0.487 70 G N -0.158 108.661 108.800 0.031 0.000 2.440 70 G HA2 0.460 4.420 3.960 -0.000 0.000 0.684 70 G HA3 0.460 4.420 3.960 -0.000 0.000 0.684 70 G C -0.614 174.037 174.900 -0.414 0.000 1.309 70 G CA -0.051 44.884 45.100 -0.274 0.000 0.931 70 G HN 2.309 nan 8.290 nan 0.000 0.612 71 S N -0.905 114.358 115.700 -0.728 0.000 2.587 71 S HA 0.986 5.455 4.470 -0.000 0.000 0.269 71 S C 1.044 175.385 174.600 -0.431 0.000 1.154 71 S CA 0.681 58.626 58.200 -0.425 0.000 0.824 71 S CB 1.339 64.480 63.200 -0.098 0.000 1.118 71 S HN 3.089 nan 8.310 nan 0.000 0.462 72 G N 1.619 110.369 108.800 -0.083 0.000 2.687 72 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.303 72 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.303 72 G C 0.970 175.892 174.900 0.036 0.000 1.209 72 G CA 1.604 46.693 45.100 -0.020 0.000 0.968 72 G HN 2.216 nan 8.290 nan 0.000 0.549 73 T N -1.966 112.555 114.554 -0.055 0.000 2.990 73 T HA 0.448 4.798 4.350 -0.000 0.000 0.250 73 T C 0.372 175.080 174.700 0.013 0.000 1.041 73 T CA 1.260 63.380 62.100 0.034 0.000 1.010 73 T CB 0.539 69.413 68.868 0.010 0.000 1.003 73 T HN 0.479 nan 8.240 nan 0.000 0.499 74 D N 0.473 120.721 120.400 -0.253 0.000 2.408 74 D HA 0.611 5.251 4.640 -0.000 0.000 0.243 74 D C -1.462 174.565 176.300 -0.456 0.000 1.075 74 D CA -0.376 53.514 54.000 -0.184 0.000 0.832 74 D CB 1.222 41.954 40.800 -0.113 0.000 1.162 74 D HN 0.192 nan 8.370 nan 0.000 0.515 75 F N 0.713 120.742 119.950 0.133 0.000 2.576 75 F HA 0.568 5.095 4.527 -0.000 0.000 0.313 75 F C 0.215 176.206 175.800 0.319 0.000 1.078 75 F CA -0.821 57.315 58.000 0.226 0.000 0.921 75 F CB 2.331 41.487 39.000 0.260 0.000 1.232 75 F HN 0.093 nan 8.300 nan 0.000 0.459 76 T N 0.669 115.473 114.554 0.417 0.000 2.886 76 T HA 0.686 5.036 4.350 -0.000 0.000 0.292 76 T C -1.497 173.141 174.700 -0.104 0.000 1.012 76 T CA -0.753 61.449 62.100 0.170 0.000 0.982 76 T CB 1.761 70.652 68.868 0.038 0.000 1.018 76 T HN 0.528 nan 8.240 nan 0.000 0.451 77 L N 2.920 123.784 121.223 -0.598 0.000 2.282 77 L HA 0.588 4.928 4.340 -0.000 0.000 0.288 77 L C -0.733 175.869 176.870 -0.448 0.000 1.033 77 L CA -0.407 53.915 54.840 -0.864 0.000 0.807 77 L CB 0.935 41.993 42.059 -1.668 0.000 1.209 77 L HN 0.725 nan 8.230 nan 0.000 0.423 78 N N 6.125 124.653 118.700 -0.287 0.000 2.362 78 N HA 0.554 5.294 4.740 -0.000 0.000 0.298 78 N C -1.274 174.111 175.510 -0.209 0.000 1.048 78 N CA -0.325 52.601 53.050 -0.207 0.000 0.858 78 N CB 2.209 40.617 38.487 -0.131 0.000 1.218 78 N HN 0.526 nan 8.380 nan 0.000 0.488 79 I N 1.618 122.040 120.570 -0.245 0.000 2.447 79 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 79 I C -0.540 175.478 176.117 -0.166 0.000 1.023 79 I CA -0.587 60.501 61.300 -0.354 0.000 1.083 79 I CB 1.757 39.462 38.000 -0.491 0.000 1.245 79 I HN 0.371 nan 8.210 nan 0.000 0.434 80 H N 6.716 125.616 119.070 -0.283 0.000 3.154 80 H HA 0.327 4.883 4.556 -0.000 0.000 0.330 80 H C -2.975 172.254 175.328 -0.165 0.000 1.033 80 H CA -1.499 54.437 56.048 -0.186 0.000 1.393 80 H CB 3.006 32.685 29.762 -0.138 0.000 1.951 80 H HN 0.316 nan 8.280 nan 0.000 0.466 81 P HA 0.067 nan 4.420 nan 0.000 0.280 81 P C -0.284 176.949 177.300 -0.111 0.000 1.244 81 P CA -0.486 62.511 63.100 -0.171 0.000 0.784 81 P CB 1.233 32.813 31.700 -0.200 0.000 0.913 82 V N 3.817 123.702 119.914 -0.049 0.000 2.585 82 V HA 0.002 4.122 4.120 -0.000 0.000 0.296 82 V C 0.830 176.893 176.094 -0.052 0.000 1.035 82 V CA 0.617 62.872 62.300 -0.075 0.000 1.084 82 V CB -0.318 31.479 31.823 -0.043 0.000 0.953 82 V HN 0.565 nan 8.190 nan 0.000 0.483 83 E N 3.087 123.260 120.200 -0.046 0.000 2.281 83 E HA 0.345 4.695 4.350 -0.000 0.000 0.262 83 E C 0.480 177.091 176.600 0.018 0.000 0.933 83 E CA -0.755 55.636 56.400 -0.015 0.000 0.809 83 E CB 1.773 31.465 29.700 -0.013 0.000 1.242 83 E HN 0.625 nan 8.360 nan 0.000 0.418 84 E N 0.842 121.052 120.200 0.017 0.000 2.118 84 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 84 E C 1.096 177.727 176.600 0.051 0.000 0.992 84 E CA 0.961 57.377 56.400 0.025 0.000 0.804 84 E CB 0.137 29.842 29.700 0.009 0.000 0.741 84 E HN 0.359 nan 8.360 nan 0.000 0.458 85 E N 0.872 121.109 120.200 0.062 0.000 2.478 85 E HA -0.120 4.230 4.350 -0.000 0.000 0.198 85 E C 0.999 177.689 176.600 0.149 0.000 1.046 85 E CA 0.573 57.026 56.400 0.088 0.000 0.870 85 E CB -0.076 29.675 29.700 0.085 0.000 0.818 85 E HN 0.298 nan 8.360 nan 0.000 0.527 86 D N 0.883 121.386 120.400 0.171 0.000 2.347 86 D HA 0.002 4.641 4.640 -0.000 0.000 0.215 86 D C 0.513 176.995 176.300 0.303 0.000 0.976 86 D CA 0.278 54.453 54.000 0.293 0.000 0.884 86 D CB -0.078 40.838 40.800 0.195 0.000 0.915 86 D HN 0.023 nan 8.370 nan 0.000 0.526 87 A N 0.783 123.711 122.820 0.180 0.000 2.526 87 A HA 0.443 4.763 4.320 -0.000 0.000 0.267 87 A C 0.427 178.083 177.584 0.120 0.000 1.095 87 A CA 0.586 52.715 52.037 0.154 0.000 0.775 87 A CB -0.250 18.806 19.000 0.094 0.000 1.036 87 A HN 0.217 nan 8.150 nan 0.000 0.510 88 A N 2.441 125.336 122.820 0.124 0.000 2.490 88 A HA 0.707 5.027 4.320 -0.000 0.000 0.292 88 A C -0.261 177.274 177.584 -0.082 0.000 1.047 88 A CA -0.400 51.605 52.037 -0.053 0.000 0.632 88 A CB 0.187 19.029 19.000 -0.263 0.000 1.323 88 A HN 0.858 nan 8.150 nan 0.000 0.448 89 T N 1.038 115.473 114.554 -0.198 0.000 2.837 89 T HA 0.619 4.969 4.350 -0.000 0.000 0.285 89 T C -1.262 173.186 174.700 -0.420 0.000 0.984 89 T CA 0.409 62.379 62.100 -0.218 0.000 1.049 89 T CB 0.232 68.973 68.868 -0.212 0.000 0.947 89 T HN 0.350 nan 8.240 nan 0.000 0.472 90 Y N 1.522 121.723 120.300 -0.166 0.000 2.393 90 Y HA 0.535 5.085 4.550 -0.000 0.000 0.341 90 Y C -0.660 175.213 175.900 -0.045 0.000 0.988 90 Y CA -1.015 57.107 58.100 0.036 0.000 1.078 90 Y CB 1.373 39.938 38.460 0.175 0.000 1.203 90 Y HN 0.586 nan 8.280 nan 0.000 0.453 91 Y N 1.701 122.314 120.300 0.522 0.000 2.391 91 Y HA 0.484 5.034 4.550 -0.000 0.000 0.341 91 Y C 0.090 176.213 175.900 0.373 0.000 0.965 91 Y CA -1.520 56.829 58.100 0.416 0.000 1.067 91 Y CB 1.176 39.819 38.460 0.304 0.000 1.199 91 Y HN 0.739 nan 8.280 nan 0.000 0.450 92 c N 1.699 120.346 118.600 0.078 0.000 2.520 92 c HA 0.722 5.292 4.570 -0.000 0.000 0.376 92 c C -0.283 173.768 174.090 -0.065 0.000 1.268 92 c CA -0.560 55.458 56.329 -0.519 0.000 2.414 92 c CB 0.973 42.792 42.510 -1.152 0.000 2.521 92 c HN 0.905 nan 8.230 nan 0.000 0.618 93 Q N 0.513 120.199 119.800 -0.189 0.000 2.315 93 Q HA 0.287 4.627 4.340 -0.000 0.000 0.273 93 Q C -1.573 174.261 176.000 -0.276 0.000 1.053 93 Q CA -0.237 55.409 55.803 -0.261 0.000 0.817 93 Q CB 1.551 30.158 28.738 -0.218 0.000 1.326 93 Q HN 1.034 nan 8.270 nan 0.000 0.423 94 H N 2.549 121.397 119.070 -0.370 0.000 2.597 94 H HA 0.225 4.781 4.556 -0.000 0.000 0.303 94 H C 0.173 175.350 175.328 -0.252 0.000 1.057 94 H CA 0.101 55.966 56.048 -0.305 0.000 1.261 94 H CB 1.149 30.777 29.762 -0.224 0.000 1.397 94 H HN 0.749 nan 8.280 nan 0.000 0.461 95 S N 4.707 120.134 115.700 -0.454 0.000 2.605 95 S HA 0.226 4.696 4.470 -0.000 0.000 0.217 95 S C 0.695 175.074 174.600 -0.368 0.000 0.958 95 S CA -0.439 57.599 58.200 -0.272 0.000 0.919 95 S CB 0.384 63.642 63.200 0.096 0.000 0.780 95 S HN 0.544 nan 8.310 nan 0.000 0.507 96 R N 0.460 120.520 120.500 -0.733 0.000 2.950 96 R HA 0.370 4.710 4.340 -0.000 0.000 0.253 96 R C 0.812 176.834 176.300 -0.463 0.000 1.168 96 R CA 0.318 56.073 56.100 -0.574 0.000 1.014 96 R CB 1.192 31.112 30.300 -0.634 0.000 1.228 96 R HN 0.288 nan 8.270 nan 0.000 0.487 97 E N -0.339 119.725 120.200 -0.228 0.000 4.711 97 E HA -0.313 4.037 4.350 -0.000 0.000 0.183 97 E C -0.922 175.641 176.600 -0.061 0.000 1.334 97 E CA 1.972 58.324 56.400 -0.080 0.000 2.263 97 E CB -1.013 28.715 29.700 0.047 0.000 1.886 97 E HN 0.216 nan 8.360 nan 0.000 0.347 98 L N -0.267 120.920 121.223 -0.061 0.000 2.639 98 L HA 0.424 4.764 4.340 -0.000 0.000 0.264 98 L C -1.592 175.235 176.870 -0.072 0.000 0.948 98 L CA -0.529 54.282 54.840 -0.048 0.000 0.912 98 L CB 1.796 43.851 42.059 -0.007 0.000 1.294 98 L HN 0.309 nan 8.230 nan 0.000 0.412 99 L N 3.763 124.920 121.223 -0.110 0.000 2.418 99 L HA 0.614 4.954 4.340 -0.000 0.000 0.274 99 L C 0.622 177.408 176.870 -0.140 0.000 1.135 99 L CA 0.490 55.228 54.840 -0.170 0.000 0.870 99 L CB 0.636 42.603 42.059 -0.154 0.000 1.154 99 L HN 0.777 nan 8.230 nan 0.000 0.462 100 T N -0.274 114.156 114.554 -0.206 0.000 2.883 100 T HA 0.715 5.065 4.350 -0.000 0.000 0.301 100 T C -0.614 173.890 174.700 -0.327 0.000 1.158 100 T CA -0.743 61.273 62.100 -0.140 0.000 1.007 100 T CB 1.124 69.981 68.868 -0.019 0.000 1.186 100 T HN 0.024 nan 8.240 nan 0.000 0.499 101 F N 0.321 120.256 119.950 -0.025 0.000 2.492 101 F HA 0.694 5.221 4.527 -0.000 0.000 0.327 101 F C 1.299 177.121 175.800 0.038 0.000 1.079 101 F CA -0.516 57.475 58.000 -0.015 0.000 0.967 101 F CB 1.778 40.720 39.000 -0.097 0.000 1.169 101 F HN 1.042 nan 8.300 nan 0.000 0.472 102 G N 0.329 109.283 108.800 0.257 0.000 2.667 102 G HA2 0.351 4.310 3.960 -0.000 0.000 0.250 102 G HA3 0.351 4.310 3.960 -0.000 0.000 0.250 102 G C 0.719 175.809 174.900 0.316 0.000 1.212 102 G CA -0.035 45.198 45.100 0.221 0.000 0.874 102 G HN 0.911 nan 8.290 nan 0.000 0.561 103 A N -0.552 122.406 122.820 0.230 0.000 2.119 103 A HA 0.498 4.818 4.320 -0.000 0.000 0.217 103 A C 1.533 179.272 177.584 0.258 0.000 1.153 103 A CA 1.594 53.765 52.037 0.223 0.000 0.692 103 A CB -0.842 18.239 19.000 0.136 0.000 0.799 103 A HN 2.599 nan 8.150 nan 0.000 0.458 104 G N -2.737 106.177 108.800 0.189 0.000 2.650 104 G HA2 0.176 4.136 3.960 -0.000 0.000 0.686 104 G HA3 0.176 4.136 3.960 -0.000 0.000 0.686 104 G C -0.561 174.307 174.900 -0.053 0.000 1.205 104 G CA -0.384 44.627 45.100 -0.149 0.000 0.781 104 G HN 0.654 nan 8.290 nan 0.000 0.648 105 T N 1.670 116.190 114.554 -0.057 0.000 2.841 105 T HA 0.537 4.886 4.350 -0.000 0.000 0.285 105 T C 0.070 174.809 174.700 0.066 0.000 0.991 105 T CA -0.607 61.525 62.100 0.053 0.000 0.966 105 T CB 1.712 70.660 68.868 0.133 0.000 0.962 105 T HN 0.646 nan 8.240 nan 0.000 0.438 106 K N 3.200 123.633 120.400 0.055 0.000 2.262 106 K HA 0.449 4.769 4.320 -0.000 0.000 0.282 106 K C -0.779 175.897 176.600 0.127 0.000 1.066 106 K CA -0.774 55.559 56.287 0.077 0.000 0.901 106 K CB 0.471 32.997 32.500 0.043 0.000 1.089 106 K HN 0.327 nan 8.250 nan 0.000 0.476 107 L N 4.172 125.517 121.223 0.204 0.000 2.265 107 L HA 0.341 4.681 4.340 -0.000 0.000 0.288 107 L C -0.934 176.038 176.870 0.170 0.000 1.058 107 L CA 0.424 55.379 54.840 0.191 0.000 0.809 107 L CB 1.007 43.225 42.059 0.264 0.000 1.179 107 L HN 0.651 nan 8.230 nan 0.000 0.429 108 E N 3.589 123.879 120.200 0.150 0.000 2.392 108 E HA 0.536 4.886 4.350 -0.000 0.000 0.269 108 E C -1.261 175.423 176.600 0.139 0.000 0.924 108 E CA -0.902 55.596 56.400 0.163 0.000 0.784 108 E CB 1.906 31.751 29.700 0.242 0.000 1.292 108 E HN 0.537 nan 8.360 nan 0.000 0.447 109 L N 1.848 123.139 121.223 0.114 0.000 2.395 109 L HA 0.347 4.687 4.340 -0.000 0.000 0.269 109 L C 0.137 177.062 176.870 0.092 0.000 1.133 109 L CA -0.307 54.572 54.840 0.066 0.000 0.812 109 L CB 0.451 42.513 42.059 0.004 0.000 1.125 109 L HN 0.446 nan 8.230 nan 0.000 0.452 110 K N 2.868 123.290 120.400 0.036 0.000 2.156 110 K HA 0.809 5.129 4.320 -0.000 0.000 0.250 110 K C -0.764 175.682 176.600 -0.257 0.000 0.955 110 K CA -0.926 55.349 56.287 -0.020 0.000 0.855 110 K CB 1.999 34.566 32.500 0.112 0.000 1.101 110 K HN 0.724 nan 8.250 nan 0.000 0.434 111 R N 0.257 120.390 120.500 -0.612 0.000 2.870 111 R HA 0.636 4.976 4.340 -0.000 0.000 0.262 111 R C -1.094 174.998 176.300 -0.346 0.000 1.112 111 R CA -1.123 54.701 56.100 -0.460 0.000 0.976 111 R CB 0.600 30.605 30.300 -0.492 0.000 1.261 111 R HN 0.627 nan 8.270 nan 0.000 0.453 112 A N 0.928 123.650 122.820 -0.162 0.000 2.466 112 A HA 0.180 4.500 4.320 -0.000 0.000 0.238 112 A C -0.624 177.009 177.584 0.082 0.000 1.074 112 A CA -0.053 51.972 52.037 -0.019 0.000 0.774 112 A CB -0.223 18.778 19.000 0.001 0.000 1.015 112 A HN 0.625 nan 8.150 nan 0.000 0.498 113 D N 0.292 120.809 120.400 0.194 0.000 2.414 113 D HA 0.474 5.114 4.640 -0.000 0.000 0.242 113 D C 0.052 176.510 176.300 0.263 0.000 1.129 113 D CA 1.388 55.576 54.000 0.312 0.000 0.885 113 D CB 0.990 41.917 40.800 0.213 0.000 1.198 113 D HN 0.764 nan 8.370 nan 0.000 0.437 114 A N 1.058 124.097 122.820 0.364 0.000 2.408 114 A HA 0.672 4.992 4.320 -0.000 0.000 0.295 114 A C -0.405 177.392 177.584 0.355 0.000 1.040 114 A CA -0.726 51.485 52.037 0.289 0.000 0.707 114 A CB 1.289 20.431 19.000 0.237 0.000 1.235 114 A HN 0.557 nan 8.150 nan 0.000 0.418 115 A N 4.079 127.057 122.820 0.263 0.000 2.407 115 A HA 0.698 5.017 4.320 -0.000 0.000 0.248 115 A C -2.107 175.567 177.584 0.150 0.000 1.082 115 A CA -1.119 51.053 52.037 0.225 0.000 0.785 115 A CB -0.383 18.710 19.000 0.155 0.000 1.020 115 A HN 0.610 nan 8.150 nan 0.000 0.489 116 P HA 0.199 nan 4.420 nan 0.000 0.272 116 P C -0.495 176.847 177.300 0.069 0.000 1.230 116 P CA 0.023 63.173 63.100 0.083 0.000 0.788 116 P CB 0.500 32.121 31.700 -0.131 0.000 0.949 117 T N 1.314 115.929 114.554 0.101 0.000 2.753 117 T HA 0.325 4.675 4.350 -0.000 0.000 0.297 117 T C 0.082 174.832 174.700 0.083 0.000 0.981 117 T CA -0.344 61.803 62.100 0.078 0.000 0.956 117 T CB 0.281 69.199 68.868 0.084 0.000 0.936 117 T HN 0.074 nan 8.240 nan 0.000 0.463 118 V N 3.438 123.378 119.914 0.042 0.000 2.472 118 V HA 0.657 4.776 4.120 -0.000 0.000 0.290 118 V C 0.096 176.206 176.094 0.027 0.000 1.037 118 V CA -0.597 61.719 62.300 0.025 0.000 0.908 118 V CB 1.758 33.553 31.823 -0.047 0.000 0.985 118 V HN 0.932 nan 8.190 nan 0.000 0.454 119 S N 4.508 120.241 115.700 0.056 0.000 2.548 119 S HA 0.661 5.131 4.470 -0.000 0.000 0.276 119 S C -0.797 173.706 174.600 -0.161 0.000 1.129 119 S CA -0.404 57.770 58.200 -0.044 0.000 0.931 119 S CB 1.906 65.188 63.200 0.136 0.000 1.068 119 S HN 0.664 nan 8.310 nan 0.000 0.480 120 I N 2.711 123.053 120.570 -0.379 0.000 2.530 120 I HA 0.646 4.815 4.170 -0.000 0.000 0.297 120 I C -1.897 173.878 176.117 -0.570 0.000 1.011 120 I CA -1.088 60.073 61.300 -0.232 0.000 1.107 120 I CB 1.071 39.094 38.000 0.038 0.000 1.285 120 I HN 0.590 nan 8.210 nan 0.000 0.436 121 F N 7.348 127.287 119.950 -0.018 0.000 2.536 121 F HA 0.490 5.017 4.527 -0.000 0.000 0.322 121 F C -2.234 173.408 175.800 -0.264 0.000 1.144 121 F CA -2.092 55.812 58.000 -0.159 0.000 0.924 121 F CB 1.416 40.328 39.000 -0.147 0.000 1.181 121 F HN 0.244 nan 8.300 nan 0.000 0.438 122 P HA 0.165 nan 4.420 nan 0.000 0.272 122 P C -2.572 174.552 177.300 -0.294 0.000 1.230 122 P CA -1.404 61.337 63.100 -0.597 0.000 0.788 122 P CB -0.185 30.964 31.700 -0.918 0.000 0.949 123 P HA -0.017 nan 4.420 nan 0.000 0.265 123 P C 0.170 177.340 177.300 -0.217 0.000 1.193 123 P CA 0.297 63.201 63.100 -0.327 0.000 0.765 123 P CB 0.045 31.425 31.700 -0.534 0.000 0.823 124 S N 1.481 117.093 115.700 -0.147 0.000 2.573 124 S HA 0.030 4.500 4.470 -0.000 0.000 0.277 124 S C 1.534 176.085 174.600 -0.083 0.000 1.346 124 S CA 0.170 58.313 58.200 -0.096 0.000 1.034 124 S CB 0.057 63.213 63.200 -0.074 0.000 0.879 124 S HN 0.498 nan 8.310 nan 0.000 0.528 125 S N 1.668 117.337 115.700 -0.051 0.000 2.382 125 S HA -0.187 4.283 4.470 -0.000 0.000 0.228 125 S C 1.482 176.063 174.600 -0.031 0.000 1.027 125 S CA 1.203 59.385 58.200 -0.031 0.000 0.991 125 S CB -0.831 62.361 63.200 -0.014 0.000 0.823 125 S HN 0.856 nan 8.310 nan 0.000 0.469 126 E N 1.237 121.417 120.200 -0.035 0.000 2.070 126 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 126 E C 2.378 178.954 176.600 -0.039 0.000 1.004 126 E CA 1.531 57.912 56.400 -0.032 0.000 0.805 126 E CB -0.229 29.452 29.700 -0.032 0.000 0.744 126 E HN 0.713 nan 8.360 nan 0.000 0.451 127 Q N 0.228 119.994 119.800 -0.056 0.000 2.046 127 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 127 Q C 2.143 178.107 176.000 -0.060 0.000 0.975 127 Q CA 0.906 56.670 55.803 -0.065 0.000 0.836 127 Q CB 0.048 28.730 28.738 -0.094 0.000 0.896 127 Q HN 0.163 nan 8.270 nan 0.000 0.428 128 L N 0.778 121.962 121.223 -0.065 0.000 2.043 128 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 128 L C 2.702 179.564 176.870 -0.014 0.000 1.075 128 L CA 2.422 57.239 54.840 -0.039 0.000 0.752 128 L CB -1.512 40.534 42.059 -0.021 0.000 0.891 128 L HN 0.512 nan 8.230 nan 0.000 0.432 129 T N -5.088 109.457 114.554 -0.014 0.000 2.915 129 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 129 T C 1.796 176.491 174.700 -0.009 0.000 1.071 129 T CA 1.366 63.462 62.100 -0.007 0.000 1.132 129 T CB -0.442 68.421 68.868 -0.007 0.000 0.878 129 T HN 0.256 nan 8.240 nan 0.000 0.479 130 S N 0.600 116.290 115.700 -0.016 0.000 2.562 130 S HA 0.413 4.882 4.470 -0.000 0.000 0.221 130 S C 1.772 176.364 174.600 -0.014 0.000 0.975 130 S CA 0.359 58.549 58.200 -0.016 0.000 0.918 130 S CB -0.233 62.954 63.200 -0.022 0.000 0.772 130 S HN 1.045 nan 8.310 nan 0.000 0.531 131 G N 0.857 109.649 108.800 -0.013 0.000 2.159 131 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.227 131 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.227 131 G C 0.183 175.075 174.900 -0.014 0.000 0.986 131 G CA -0.342 44.754 45.100 -0.006 0.000 0.651 131 G HN 0.836 nan 8.290 nan 0.000 0.523 132 G N -0.934 107.846 108.800 -0.034 0.000 2.509 132 G HA2 0.884 4.844 3.960 -0.000 0.000 0.328 132 G HA3 0.884 4.844 3.960 -0.000 0.000 0.328 132 G C -0.261 174.582 174.900 -0.096 0.000 1.194 132 G CA -0.156 44.911 45.100 -0.054 0.000 0.967 132 G HN 1.705 nan 8.290 nan 0.000 0.488 133 A N 0.449 123.190 122.820 -0.130 0.000 2.611 133 A HA 0.652 4.972 4.320 -0.000 0.000 0.282 133 A C -0.374 177.059 177.584 -0.252 0.000 1.114 133 A CA -0.432 51.451 52.037 -0.258 0.000 0.800 133 A CB 0.879 19.705 19.000 -0.289 0.000 1.325 133 A HN 0.708 nan 8.150 nan 0.000 0.411 134 S N 0.854 116.405 115.700 -0.250 0.000 2.451 134 S HA 0.610 5.080 4.470 -0.000 0.000 0.301 134 S C -0.097 174.362 174.600 -0.234 0.000 1.116 134 S CA -0.521 57.550 58.200 -0.214 0.000 1.093 134 S CB 1.553 64.662 63.200 -0.152 0.000 1.017 134 S HN 0.670 nan 8.310 nan 0.000 0.482 135 V N 3.849 123.623 119.914 -0.234 0.000 2.370 135 V HA 0.451 4.571 4.120 -0.000 0.000 0.283 135 V C -0.243 175.840 176.094 -0.018 0.000 1.023 135 V CA -0.655 61.578 62.300 -0.111 0.000 0.857 135 V CB 1.299 33.060 31.823 -0.104 0.000 0.985 135 V HN 0.656 nan 8.190 nan 0.000 0.443 136 V N 4.028 124.000 119.914 0.096 0.000 2.459 136 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 136 V C -0.193 175.970 176.094 0.115 0.000 1.029 136 V CA -0.453 61.861 62.300 0.024 0.000 0.874 136 V CB 1.796 33.477 31.823 -0.236 0.000 0.985 136 V HN 1.011 nan 8.190 nan 0.000 0.438 137 c N 6.330 124.974 118.600 0.073 0.000 2.364 137 c HA 0.692 5.262 4.570 -0.000 0.000 0.324 137 c C -0.503 173.516 174.090 -0.118 0.000 1.234 137 c CA -0.797 55.517 56.329 -0.025 0.000 1.417 137 c CB -0.460 41.988 42.510 -0.104 0.000 2.101 137 c HN 0.759 nan 8.230 nan 0.000 0.466 138 F N 5.617 125.671 119.950 0.172 0.000 2.404 138 F HA 0.596 5.123 4.527 -0.000 0.000 0.339 138 F C 0.307 176.136 175.800 0.048 0.000 1.105 138 F CA -0.768 57.298 58.000 0.110 0.000 1.087 138 F CB 1.091 40.188 39.000 0.162 0.000 1.143 138 F HN 0.248 nan 8.300 nan 0.000 0.491 139 L N 4.332 125.697 121.223 0.236 0.000 2.366 139 L HA 0.400 4.740 4.340 -0.000 0.000 0.266 139 L C -0.920 176.135 176.870 0.308 0.000 1.010 139 L CA -0.632 54.290 54.840 0.136 0.000 0.879 139 L CB 0.657 42.668 42.059 -0.080 0.000 1.228 139 L HN 0.572 nan 8.230 nan 0.000 0.439 140 N N 1.910 120.765 118.700 0.259 0.000 2.405 140 N HA 0.305 5.045 4.740 -0.000 0.000 0.299 140 N C -0.261 175.374 175.510 0.208 0.000 1.075 140 N CA -0.675 52.499 53.050 0.207 0.000 0.884 140 N CB 1.380 39.927 38.487 0.100 0.000 1.194 140 N HN 0.377 nan 8.380 nan 0.000 0.491 141 N N -0.071 118.683 118.700 0.090 0.000 2.708 141 N HA -0.207 4.533 4.740 -0.000 0.000 0.255 141 N C -1.352 174.239 175.510 0.136 0.000 1.046 141 N CA 0.678 53.752 53.050 0.040 0.000 0.715 141 N CB -1.472 37.042 38.487 0.046 0.000 0.895 141 N HN 0.490 nan 8.380 nan 0.000 0.545 142 F N -1.926 118.095 119.950 0.117 0.000 2.594 142 F HA 0.858 5.385 4.527 -0.000 0.000 0.335 142 F C -0.381 175.621 175.800 0.338 0.000 1.058 142 F CA -1.393 56.679 58.000 0.121 0.000 0.981 142 F CB 1.360 40.268 39.000 -0.153 0.000 1.289 142 F HN 0.012 nan 8.300 nan 0.000 0.490 143 Y N 1.722 122.335 120.300 0.523 0.000 2.480 143 Y HA 0.491 5.041 4.550 -0.000 0.000 0.329 143 Y C -2.918 173.336 175.900 0.590 0.000 1.127 143 Y CA -2.201 56.194 58.100 0.493 0.000 1.037 143 Y CB 2.403 41.026 38.460 0.273 0.000 1.320 143 Y HN 0.507 nan 8.280 nan 0.000 0.446 144 P HA 0.129 nan 4.420 nan 0.000 0.286 144 P C -0.036 177.230 177.300 -0.055 0.000 1.293 144 P CA -0.110 62.521 63.100 -0.782 0.000 0.770 144 P CB 1.219 32.599 31.700 -0.532 0.000 1.206 145 K N -0.654 119.529 120.400 -0.362 0.000 2.148 145 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 145 K C 0.628 177.286 176.600 0.098 0.000 1.050 145 K CA 0.835 56.892 56.287 -0.382 0.000 0.942 145 K CB -0.325 31.535 32.500 -1.066 0.000 0.724 145 K HN 0.398 nan 8.250 nan 0.000 0.446 146 D N 1.069 121.472 120.400 0.003 0.000 2.425 146 D HA 0.098 4.738 4.640 -0.000 0.000 0.247 146 D C -0.695 175.741 176.300 0.227 0.000 1.147 146 D CA 0.567 54.597 54.000 0.050 0.000 0.879 146 D CB 0.428 41.209 40.800 -0.032 0.000 1.179 146 D HN 0.203 nan 8.370 nan 0.000 0.456 147 I N 2.832 123.543 120.570 0.235 0.000 2.882 147 I HA 0.182 4.352 4.170 -0.000 0.000 0.298 147 I C -1.595 174.615 176.117 0.155 0.000 1.462 147 I CA -0.807 60.594 61.300 0.168 0.000 1.000 147 I CB 1.880 39.789 38.000 -0.151 0.000 1.340 147 I HN 0.226 nan 8.210 nan 0.000 0.462 148 N N 4.680 123.415 118.700 0.058 0.000 2.319 148 N HA 0.663 5.403 4.740 -0.000 0.000 0.305 148 N C -1.453 174.042 175.510 -0.024 0.000 1.103 148 N CA -0.433 52.648 53.050 0.052 0.000 0.815 148 N CB 2.706 41.215 38.487 0.038 0.000 1.288 148 N HN 0.200 nan 8.380 nan 0.000 0.493 149 V N 1.983 121.891 119.914 -0.011 0.000 2.482 149 V HA 0.375 4.495 4.120 -0.000 0.000 0.295 149 V C -0.404 175.660 176.094 -0.050 0.000 1.026 149 V CA -0.851 61.396 62.300 -0.089 0.000 0.856 149 V CB 1.565 33.332 31.823 -0.092 0.000 1.001 149 V HN 0.605 nan 8.190 nan 0.000 0.424 150 K N 3.121 123.445 120.400 -0.126 0.000 2.324 150 K HA 0.545 4.865 4.320 -0.000 0.000 0.253 150 K C -1.640 174.865 176.600 -0.158 0.000 0.932 150 K CA -0.643 55.613 56.287 -0.051 0.000 0.799 150 K CB 2.278 34.763 32.500 -0.024 0.000 1.154 150 K HN 0.497 nan 8.250 nan 0.000 0.425 151 W N 1.841 123.131 121.300 -0.017 0.000 2.512 151 W HA 0.439 5.099 4.660 -0.000 0.000 0.335 151 W C -0.082 176.411 176.519 -0.044 0.000 1.088 151 W CA -0.421 56.913 57.345 -0.018 0.000 1.236 151 W CB 1.768 31.229 29.460 0.002 0.000 1.307 151 W HN 0.370 nan 8.180 nan 0.000 0.567 152 K N 3.269 123.783 120.400 0.189 0.000 2.422 152 K HA 0.662 4.982 4.320 -0.000 0.000 0.251 152 K C -1.235 175.340 176.600 -0.041 0.000 0.933 152 K CA -0.907 55.404 56.287 0.039 0.000 0.798 152 K CB 2.437 34.918 32.500 -0.031 0.000 1.238 152 K HN 0.326 nan 8.250 nan 0.000 0.428 153 I N 2.341 122.807 120.570 -0.172 0.000 2.468 153 I HA 0.128 4.298 4.170 -0.000 0.000 0.284 153 I C -0.812 175.105 176.117 -0.334 0.000 1.038 153 I CA -0.583 60.467 61.300 -0.417 0.000 1.083 153 I CB 1.734 39.400 38.000 -0.557 0.000 1.223 153 I HN 0.655 nan 8.210 nan 0.000 0.443 154 D N 5.305 125.518 120.400 -0.312 0.000 2.689 154 D HA -0.193 4.447 4.640 -0.000 0.000 0.237 154 D C 1.145 177.373 176.300 -0.120 0.000 1.148 154 D CA 1.742 55.637 54.000 -0.175 0.000 0.656 154 D CB -0.933 39.805 40.800 -0.104 0.000 1.050 154 D HN 1.163 nan 8.370 nan 0.000 0.426 155 G N -1.220 107.508 108.800 -0.119 0.000 2.162 155 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 155 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 155 G C 0.270 175.130 174.900 -0.067 0.000 0.976 155 G CA 0.640 45.692 45.100 -0.080 0.000 0.655 155 G HN 0.877 nan 8.290 nan 0.000 0.533 156 S N 0.039 115.691 115.700 -0.081 0.000 2.502 156 S HA 0.542 5.012 4.470 -0.000 0.000 0.304 156 S C 0.110 174.681 174.600 -0.047 0.000 1.097 156 S CA -0.539 57.625 58.200 -0.060 0.000 1.045 156 S CB 1.087 64.248 63.200 -0.066 0.000 1.019 156 S HN 0.329 nan 8.310 nan 0.000 0.481 157 E N 2.145 122.334 120.200 -0.019 0.000 2.415 157 E HA 0.082 4.432 4.350 -0.000 0.000 0.263 157 E C -0.194 176.414 176.600 0.014 0.000 0.995 157 E CA 0.159 56.566 56.400 0.012 0.000 0.915 157 E CB 0.476 30.186 29.700 0.016 0.000 0.951 157 E HN 0.271 nan 8.360 nan 0.000 0.449 158 R N 2.224 122.757 120.500 0.055 0.000 2.534 158 R HA 0.129 4.469 4.340 -0.000 0.000 0.301 158 R C 0.012 176.352 176.300 0.068 0.000 0.961 158 R CA -0.012 56.109 56.100 0.036 0.000 0.871 158 R CB 0.862 31.168 30.300 0.010 0.000 1.170 158 R HN 0.530 nan 8.270 nan 0.000 0.446 159 Q N 1.549 121.370 119.800 0.034 0.000 2.477 159 Q HA 0.274 4.614 4.340 -0.000 0.000 0.252 159 Q C -0.285 175.725 176.000 0.016 0.000 0.869 159 Q CA -0.227 55.603 55.803 0.044 0.000 0.969 159 Q CB 0.402 29.166 28.738 0.043 0.000 1.144 159 Q HN 0.489 nan 8.270 nan 0.000 0.577 160 N N 0.791 119.490 118.700 -0.002 0.000 2.492 160 N HA 0.175 4.915 4.740 -0.000 0.000 0.260 160 N C 0.653 176.138 175.510 -0.042 0.000 1.215 160 N CA 1.416 54.459 53.050 -0.012 0.000 0.923 160 N CB 0.772 39.255 38.487 -0.008 0.000 1.092 160 N HN 0.451 nan 8.380 nan 0.000 0.448 161 G N -0.438 108.338 108.800 -0.040 0.000 2.136 161 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.242 161 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.242 161 G C -0.389 174.449 174.900 -0.103 0.000 0.989 161 G CA 0.184 45.244 45.100 -0.067 0.000 0.682 161 G HN 0.460 nan 8.290 nan 0.000 0.522 162 V N 1.098 120.969 119.914 -0.071 0.000 2.394 162 V HA 0.712 4.832 4.120 -0.000 0.000 0.282 162 V C 0.493 176.593 176.094 0.011 0.000 1.031 162 V CA -0.550 61.713 62.300 -0.063 0.000 0.881 162 V CB 1.696 33.519 31.823 0.000 0.000 0.982 162 V HN 0.296 nan 8.190 nan 0.000 0.451 163 L N 5.251 126.484 121.223 0.016 0.000 2.381 163 L HA 0.558 4.898 4.340 -0.000 0.000 0.274 163 L C -0.238 176.674 176.870 0.070 0.000 0.988 163 L CA -0.275 54.596 54.840 0.051 0.000 0.824 163 L CB 1.961 44.040 42.059 0.032 0.000 1.263 163 L HN 0.647 nan 8.230 nan 0.000 0.410 164 N N 1.029 119.789 118.700 0.100 0.000 2.384 164 N HA 0.602 5.342 4.740 -0.000 0.000 0.301 164 N C -1.158 174.413 175.510 0.100 0.000 1.133 164 N CA -0.552 52.525 53.050 0.045 0.000 0.853 164 N CB 2.146 40.644 38.487 0.019 0.000 1.241 164 N HN 0.335 nan 8.380 nan 0.000 0.502 165 S N 1.005 116.701 115.700 -0.008 0.000 2.668 165 S HA 0.310 4.780 4.470 -0.000 0.000 0.277 165 S C -1.750 172.899 174.600 0.081 0.000 1.170 165 S CA -0.652 57.631 58.200 0.139 0.000 0.994 165 S CB 0.560 63.830 63.200 0.117 0.000 1.051 165 S HN 0.463 nan 8.310 nan 0.000 0.484 166 W N 4.075 125.454 121.300 0.132 0.000 2.417 166 W HA 0.293 4.953 4.660 -0.000 0.000 0.317 166 W C 0.873 177.469 176.519 0.130 0.000 1.121 166 W CA -0.637 56.799 57.345 0.151 0.000 1.208 166 W CB 1.674 31.215 29.460 0.134 0.000 1.253 166 W HN 0.740 nan 8.180 nan 0.000 0.533 167 T N -0.365 114.373 114.554 0.307 0.000 2.860 167 T HA 0.053 4.403 4.350 -0.000 0.000 0.299 167 T C 0.201 175.067 174.700 0.277 0.000 1.045 167 T CA -0.655 61.574 62.100 0.215 0.000 1.071 167 T CB 1.135 70.070 68.868 0.111 0.000 0.985 167 T HN 0.198 nan 8.240 nan 0.000 0.537 168 D N 0.699 121.205 120.400 0.177 0.000 2.363 168 D HA 0.089 4.729 4.640 -0.000 0.000 0.240 168 D C 0.489 176.814 176.300 0.041 0.000 1.236 168 D CA -0.189 53.911 54.000 0.166 0.000 0.927 168 D CB 0.336 41.191 40.800 0.092 0.000 1.150 168 D HN 0.719 nan 8.370 nan 0.000 0.458 169 Q N 0.805 120.556 119.800 -0.082 0.000 2.286 169 Q HA -0.076 4.264 4.340 -0.000 0.000 0.290 169 Q C -0.176 175.669 176.000 -0.259 0.000 1.049 169 Q CA 0.233 55.737 55.803 -0.498 0.000 0.923 169 Q CB 0.522 29.018 28.738 -0.403 0.000 1.183 169 Q HN 0.311 nan 8.270 nan 0.000 0.383 170 D N 2.341 122.569 120.400 -0.287 0.000 2.417 170 D HA -0.058 4.582 4.640 -0.000 0.000 0.250 170 D C 0.336 176.563 176.300 -0.122 0.000 1.166 170 D CA 0.195 54.099 54.000 -0.160 0.000 0.881 170 D CB 1.330 42.041 40.800 -0.148 0.000 1.164 170 D HN 0.662 nan 8.370 nan 0.000 0.467 171 S N 3.313 118.966 115.700 -0.078 0.000 2.447 171 S HA -0.154 4.315 4.470 -0.000 0.000 0.233 171 S C 1.544 176.112 174.600 -0.053 0.000 1.006 171 S CA 1.130 59.296 58.200 -0.056 0.000 0.957 171 S CB 0.151 63.330 63.200 -0.035 0.000 0.773 171 S HN 0.455 nan 8.310 nan 0.000 0.507 172 K N 1.657 122.023 120.400 -0.057 0.000 2.078 172 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 172 K C 1.163 177.729 176.600 -0.058 0.000 1.043 172 K CA 1.739 57.997 56.287 -0.049 0.000 0.960 172 K CB -0.128 32.347 32.500 -0.042 0.000 0.761 172 K HN 0.472 nan 8.250 nan 0.000 0.448 173 D N -1.664 118.693 120.400 -0.071 0.000 2.431 173 D HA 0.153 4.793 4.640 -0.000 0.000 0.213 173 D C -0.407 175.828 176.300 -0.109 0.000 1.130 173 D CA 0.097 54.051 54.000 -0.076 0.000 0.834 173 D CB 0.389 41.156 40.800 -0.056 0.000 0.985 173 D HN 0.056 nan 8.370 nan 0.000 0.504 174 S N -0.746 114.872 115.700 -0.136 0.000 3.476 174 S HA -0.188 4.282 4.470 -0.000 0.000 0.309 174 S C 0.605 175.079 174.600 -0.211 0.000 1.222 174 S CA 1.099 59.189 58.200 -0.184 0.000 0.922 174 S CB -2.443 60.654 63.200 -0.172 0.000 1.023 174 S HN 0.855 nan 8.310 nan 0.000 0.591 175 T N -1.267 113.172 114.554 -0.193 0.000 2.862 175 T HA 0.725 5.075 4.350 -0.000 0.000 0.276 175 T C -0.171 174.271 174.700 -0.431 0.000 0.974 175 T CA -0.528 61.483 62.100 -0.148 0.000 0.966 175 T CB 0.875 69.701 68.868 -0.069 0.000 1.072 175 T HN 0.182 nan 8.240 nan 0.000 0.538 176 Y N -0.853 119.256 120.300 -0.318 0.000 2.587 176 Y HA 0.665 5.215 4.550 -0.000 0.000 0.337 176 Y C 0.538 175.989 175.900 -0.747 0.000 1.065 176 Y CA -0.840 56.974 58.100 -0.476 0.000 1.126 176 Y CB 2.558 40.718 38.460 -0.499 0.000 1.279 176 Y HN 0.771 nan 8.280 nan 0.000 0.489 177 S N 2.140 117.738 115.700 -0.170 0.000 2.595 177 S HA 0.682 5.152 4.470 -0.000 0.000 0.281 177 S C -1.416 173.275 174.600 0.152 0.000 1.117 177 S CA -0.887 57.322 58.200 0.015 0.000 0.873 177 S CB 2.013 65.225 63.200 0.021 0.000 1.108 177 S HN 0.615 nan 8.310 nan 0.000 0.477 178 M N 1.906 121.618 119.600 0.186 0.000 2.484 178 M HA 0.522 5.002 4.480 -0.000 0.000 0.289 178 M C -1.565 174.732 176.300 -0.005 0.000 1.206 178 M CA -0.375 54.837 55.300 -0.148 0.000 0.892 178 M CB 2.194 34.449 32.600 -0.575 0.000 1.712 178 M HN 0.656 nan 8.290 nan 0.000 0.462 179 S N 1.630 117.314 115.700 -0.027 0.000 2.472 179 S HA 0.628 5.097 4.470 -0.000 0.000 0.303 179 S C -1.136 173.460 174.600 -0.007 0.000 1.099 179 S CA -0.348 57.925 58.200 0.121 0.000 1.077 179 S CB 1.483 64.817 63.200 0.222 0.000 1.031 179 S HN 0.671 nan 8.310 nan 0.000 0.487 180 S N 2.933 118.666 115.700 0.055 0.000 2.552 180 S HA 0.649 5.119 4.470 -0.000 0.000 0.314 180 S C -1.072 173.688 174.600 0.268 0.000 1.099 180 S CA -0.434 57.867 58.200 0.169 0.000 1.070 180 S CB 0.995 64.341 63.200 0.243 0.000 0.998 180 S HN 0.734 nan 8.310 nan 0.000 0.474 181 T N 5.398 120.031 114.554 0.131 0.000 2.815 181 T HA 0.366 4.716 4.350 -0.000 0.000 0.289 181 T C -0.708 173.861 174.700 -0.218 0.000 1.000 181 T CA -0.422 61.665 62.100 -0.021 0.000 0.958 181 T CB 0.836 69.683 68.868 -0.034 0.000 0.944 181 T HN 0.602 nan 8.240 nan 0.000 0.442 182 L N 4.293 125.197 121.223 -0.532 0.000 2.259 182 L HA 0.415 4.755 4.340 -0.000 0.000 0.288 182 L C -0.357 176.284 176.870 -0.381 0.000 1.051 182 L CA -0.228 54.198 54.840 -0.691 0.000 0.824 182 L CB 0.436 41.666 42.059 -1.382 0.000 1.206 182 L HN 0.589 nan 8.230 nan 0.000 0.429 183 T N 6.708 121.120 114.554 -0.237 0.000 2.799 183 T HA 0.597 4.947 4.350 -0.000 0.000 0.286 183 T C -0.247 174.387 174.700 -0.110 0.000 0.973 183 T CA -0.301 61.707 62.100 -0.153 0.000 1.035 183 T CB 0.925 69.732 68.868 -0.103 0.000 0.932 183 T HN 0.566 nan 8.240 nan 0.000 0.469 184 L N 0.305 121.480 121.223 -0.080 0.000 2.622 184 L HA 0.745 5.085 4.340 -0.000 0.000 0.258 184 L C 0.160 177.033 176.870 0.005 0.000 0.996 184 L CA -1.417 53.414 54.840 -0.015 0.000 0.858 184 L CB 1.563 43.644 42.059 0.036 0.000 1.449 184 L HN 0.601 nan 8.230 nan 0.000 0.411 185 T N -2.323 112.252 114.554 0.035 0.000 2.802 185 T HA 0.111 4.461 4.350 -0.000 0.000 0.305 185 T C 0.918 175.664 174.700 0.077 0.000 1.053 185 T CA 0.120 62.243 62.100 0.037 0.000 1.058 185 T CB 1.353 70.245 68.868 0.040 0.000 0.988 185 T HN 0.932 nan 8.240 nan 0.000 0.539 186 K N 0.836 121.273 120.400 0.061 0.000 2.032 186 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 186 K C 1.862 178.551 176.600 0.148 0.000 1.048 186 K CA 2.369 58.718 56.287 0.104 0.000 0.927 186 K CB -0.588 31.949 32.500 0.062 0.000 0.712 186 K HN 0.919 nan 8.250 nan 0.000 0.441 187 D N -0.358 120.099 120.400 0.095 0.000 2.144 187 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 187 D C 1.470 177.824 176.300 0.089 0.000 0.984 187 D CA 1.248 55.293 54.000 0.074 0.000 0.834 187 D CB -0.151 40.676 40.800 0.044 0.000 0.955 187 D HN 0.376 nan 8.370 nan 0.000 0.465 188 E N -0.786 119.489 120.200 0.126 0.000 2.077 188 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 188 E C 1.759 178.537 176.600 0.296 0.000 0.989 188 E CA 0.932 57.441 56.400 0.181 0.000 0.800 188 E CB -0.320 29.486 29.700 0.177 0.000 0.746 188 E HN 0.422 nan 8.360 nan 0.000 0.452 189 Y N 2.013 122.415 120.300 0.169 0.000 2.145 189 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 189 Y C 1.686 177.729 175.900 0.237 0.000 1.145 189 Y CA 1.730 59.963 58.100 0.222 0.000 1.148 189 Y CB 0.009 38.504 38.460 0.059 0.000 0.981 189 Y HN -0.034 nan 8.280 nan 0.000 0.507 190 E N -0.308 119.917 120.200 0.043 0.000 2.338 190 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 190 E C 2.067 178.603 176.600 -0.107 0.000 1.007 190 E CA 0.390 56.744 56.400 -0.077 0.000 0.849 190 E CB -0.103 29.613 29.700 0.027 0.000 0.774 190 E HN 0.389 nan 8.360 nan 0.000 0.506 191 R N 0.060 120.483 120.500 -0.129 0.000 2.275 191 R HA 0.016 4.356 4.340 -0.000 0.000 0.199 191 R C -0.111 175.856 176.300 -0.555 0.000 0.989 191 R CA 0.497 56.400 56.100 -0.327 0.000 1.016 191 R CB 0.221 30.279 30.300 -0.404 0.000 0.918 191 R HN 0.211 nan 8.270 nan 0.000 0.473 192 H N -2.669 116.362 119.070 -0.065 0.000 2.834 192 H HA 0.308 4.864 4.556 -0.000 0.000 0.369 192 H C -0.149 175.097 175.328 -0.136 0.000 1.174 192 H CA -0.771 55.196 56.048 -0.135 0.000 1.165 192 H CB 1.800 31.421 29.762 -0.236 0.000 1.820 192 H HN -0.070 nan 8.280 nan 0.000 0.558 193 N N -0.533 118.133 118.700 -0.056 0.000 2.606 193 N HA 0.027 4.767 4.740 -0.000 0.000 0.208 193 N C -0.430 175.044 175.510 -0.060 0.000 1.046 193 N CA 0.254 53.280 53.050 -0.040 0.000 0.891 193 N CB 0.656 39.119 38.487 -0.041 0.000 1.344 193 N HN 0.475 nan 8.380 nan 0.000 0.437 194 S N -0.255 115.306 115.700 -0.231 0.000 2.501 194 S HA 0.538 5.008 4.470 -0.000 0.000 0.301 194 S C -1.384 172.867 174.600 -0.582 0.000 1.096 194 S CA -0.711 57.325 58.200 -0.274 0.000 1.063 194 S CB 1.073 64.161 63.200 -0.186 0.000 1.042 194 S HN 0.103 nan 8.310 nan 0.000 0.494 195 Y N 0.278 120.285 120.300 -0.488 0.000 2.391 195 Y HA 0.600 5.150 4.550 -0.000 0.000 0.341 195 Y C 0.108 175.850 175.900 -0.264 0.000 0.965 195 Y CA -0.593 57.290 58.100 -0.361 0.000 1.067 195 Y CB 2.738 40.894 38.460 -0.507 0.000 1.199 195 Y HN 0.765 nan 8.280 nan 0.000 0.450 196 T N 2.468 117.040 114.554 0.030 0.000 2.921 196 T HA 0.459 4.808 4.350 -0.000 0.000 0.297 196 T C -0.973 173.609 174.700 -0.197 0.000 1.013 196 T CA -0.739 61.320 62.100 -0.069 0.000 0.990 196 T CB 0.440 69.251 68.868 -0.095 0.000 1.023 196 T HN 0.767 nan 8.240 nan 0.000 0.447 197 c N 2.249 120.565 118.600 -0.473 0.000 2.351 197 c HA 0.842 5.412 4.570 -0.000 0.000 0.326 197 c C -0.274 173.536 174.090 -0.466 0.000 1.272 197 c CA -0.861 54.947 56.329 -0.867 0.000 1.650 197 c CB 0.035 41.685 42.510 -1.433 0.000 2.257 197 c HN 0.913 nan 8.230 nan 0.000 0.505 198 E N 1.577 121.543 120.200 -0.390 0.000 2.222 198 E HA 0.626 4.976 4.350 -0.000 0.000 0.267 198 E C -0.703 175.767 176.600 -0.217 0.000 0.884 198 E CA -0.451 55.808 56.400 -0.236 0.000 0.764 198 E CB 2.213 31.819 29.700 -0.157 0.000 1.169 198 E HN 0.966 nan 8.360 nan 0.000 0.413 199 A N 2.496 125.211 122.820 -0.176 0.000 2.271 199 A HA 0.477 4.797 4.320 -0.000 0.000 0.317 199 A C -0.337 177.189 177.584 -0.097 0.000 1.245 199 A CA -0.545 51.393 52.037 -0.165 0.000 0.857 199 A CB 0.726 19.604 19.000 -0.203 0.000 1.175 199 A HN 0.492 nan 8.150 nan 0.000 0.512 200 T N 2.557 117.072 114.554 -0.065 0.000 2.767 200 T HA 0.567 4.916 4.350 -0.000 0.000 0.284 200 T C -0.619 174.111 174.700 0.051 0.000 0.973 200 T CA 0.137 62.230 62.100 -0.010 0.000 0.996 200 T CB 0.500 69.362 68.868 -0.010 0.000 0.927 200 T HN 0.772 nan 8.240 nan 0.000 0.456 201 H N 0.673 119.702 119.070 -0.069 0.000 2.980 201 H HA 0.397 4.953 4.556 -0.000 0.000 0.367 201 H C 0.822 176.140 175.328 -0.017 0.000 1.206 201 H CA -1.002 55.010 56.048 -0.060 0.000 1.126 201 H CB 1.766 31.476 29.762 -0.087 0.000 1.838 201 H HN 0.480 nan 8.280 nan 0.000 0.552 202 K N 0.310 120.373 120.400 -0.562 0.000 2.152 202 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 202 K C 1.253 177.735 176.600 -0.196 0.000 1.048 202 K CA 2.175 58.255 56.287 -0.345 0.000 0.933 202 K CB -0.106 32.171 32.500 -0.373 0.000 0.721 202 K HN 0.773 nan 8.250 nan 0.000 0.447 203 T N -1.300 113.148 114.554 -0.177 0.000 2.614 203 T HA -0.046 4.304 4.350 -0.000 0.000 0.263 203 T C 1.149 175.871 174.700 0.035 0.000 1.055 203 T CA 0.997 63.110 62.100 0.023 0.000 1.162 203 T CB -0.397 68.581 68.868 0.183 0.000 0.863 203 T HN 0.033 nan 8.240 nan 0.000 0.414 204 S N 1.800 117.536 115.700 0.061 0.000 2.592 204 S HA 0.357 4.827 4.470 -0.000 0.000 0.271 204 S C 1.729 176.339 174.600 0.016 0.000 1.326 204 S CA -0.145 58.080 58.200 0.041 0.000 1.024 204 S CB 1.431 64.659 63.200 0.046 0.000 0.921 204 S HN 0.776 nan 8.310 nan 0.000 0.527 205 T N -0.283 114.276 114.554 0.009 0.000 2.770 205 T HA -0.006 4.344 4.350 -0.000 0.000 0.258 205 T C 0.934 175.634 174.700 -0.001 0.000 1.039 205 T CA 0.676 62.777 62.100 0.001 0.000 1.143 205 T CB -0.498 68.370 68.868 0.001 0.000 0.866 205 T HN 0.609 nan 8.240 nan 0.000 0.428 206 S N 3.061 118.761 115.700 -0.001 0.000 2.646 206 S HA 0.617 5.087 4.470 -0.000 0.000 0.276 206 S C -2.743 171.852 174.600 -0.008 0.000 1.222 206 S CA -1.603 56.593 58.200 -0.007 0.000 1.014 206 S CB 0.924 64.119 63.200 -0.009 0.000 0.991 206 S HN 0.367 nan 8.310 nan 0.000 0.533 207 P HA 0.397 nan 4.420 nan 0.000 0.278 207 P C -0.977 176.299 177.300 -0.040 0.000 1.238 207 P CA -0.584 62.497 63.100 -0.031 0.000 0.794 207 P CB 0.292 31.964 31.700 -0.047 0.000 0.955 208 I N 2.290 122.831 120.570 -0.048 0.000 2.416 208 I HA 0.163 4.332 4.170 -0.000 0.000 0.288 208 I C 0.626 176.694 176.117 -0.082 0.000 1.051 208 I CA -0.178 61.090 61.300 -0.053 0.000 1.375 208 I CB 1.008 38.979 38.000 -0.049 0.000 1.407 208 I HN 0.064 nan 8.210 nan 0.000 0.516 209 V N 7.513 127.384 119.914 -0.072 0.000 2.540 209 V HA 0.610 4.729 4.120 -0.000 0.000 0.302 209 V C -0.750 175.296 176.094 -0.080 0.000 1.035 209 V CA -0.443 61.803 62.300 -0.090 0.000 0.873 209 V CB 1.438 33.217 31.823 -0.074 0.000 0.992 209 V HN 0.617 nan 8.190 nan 0.000 0.428 210 K N 4.377 124.716 120.400 -0.102 0.000 2.427 210 K HA 0.731 5.051 4.320 -0.000 0.000 0.252 210 K C -0.869 175.700 176.600 -0.052 0.000 0.931 210 K CA -0.377 55.868 56.287 -0.071 0.000 0.793 210 K CB 2.198 34.650 32.500 -0.081 0.000 1.211 210 K HN 0.949 nan 8.250 nan 0.000 0.426 211 S N 0.993 116.696 115.700 0.006 0.000 2.671 211 S HA 0.853 5.323 4.470 -0.000 0.000 0.277 211 S C -0.994 173.699 174.600 0.155 0.000 1.165 211 S CA -0.892 57.322 58.200 0.024 0.000 0.822 211 S CB 1.460 64.634 63.200 -0.043 0.000 1.150 211 S HN 0.529 nan 8.310 nan 0.000 0.479 212 F N -1.130 118.872 119.950 0.086 0.000 2.693 212 F HA 0.695 5.222 4.527 -0.000 0.000 0.309 212 F C -1.498 174.384 175.800 0.137 0.000 1.129 212 F CA -1.022 57.031 58.000 0.088 0.000 0.948 212 F CB 0.787 39.834 39.000 0.078 0.000 1.315 212 F HN 0.560 nan 8.300 nan 0.000 0.447 213 N N 1.512 120.427 118.700 0.358 0.000 2.456 213 N HA 0.371 5.111 4.740 -0.000 0.000 0.296 213 N C 0.539 176.321 175.510 0.452 0.000 1.102 213 N CA -0.711 52.502 53.050 0.273 0.000 0.924 213 N CB 2.267 40.841 38.487 0.146 0.000 1.186 213 N HN 0.697 nan 8.380 nan 0.000 0.492 214 R N 0.350 121.052 120.500 0.337 0.000 2.159 214 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 214 R C 0.585 176.996 176.300 0.185 0.000 1.131 214 R CA 0.949 57.221 56.100 0.288 0.000 0.982 214 R CB -0.205 30.157 30.300 0.102 0.000 0.868 214 R HN 0.532 nan 8.270 nan 0.000 0.453 215 N N 0.000 118.782 118.700 0.136 0.000 1.763 215 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 215 N CA 0.000 53.106 53.050 0.093 0.000 0.885 215 N CB 0.000 38.527 38.487 0.067 0.000 1.341 215 N HN 0.000 nan 8.380 nan 0.000 0.667