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 3kkj_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVPIAIIGTG IAGLSAAQAL TAAGHQVHLF DKSRGSGGRX SSKRSDAGAL DATA SEQUENCE DXGAQYFTAR DRRFATAVKQ WQAQGHVAEW TPLLYNFHAG RLSPSPDEQV DATA SEQUENCE RWVGKPGXSA ITRAXRGDXP VSFSCRITEV FRGEEHWNLL DAEGQNHGPF DATA SEQUENCE SHVIIATPAP QASTLLAAAP KLASVVAGVK XDPTWAVALA FETPLQTPXQ DATA SEQUENCE GCFVQDSPLD WLARNRSKPE RDDTLDTWIL HATSQWSRQN LDASREQVIE DATA SEQUENCE HLHGAFAELI DCTXPAPVFS LAHRWLYARP AGAHEWGALS DADLGIYVCG DATA SEQUENCE DWCLSGRVEG AWLSGQEAAR RLLEHLQL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.704 174.700 0.006 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.872 68.868 0.006 0.000 0.612 3 V N 4.825 124.751 119.914 0.020 0.000 2.304 3 V HA 0.449 4.568 4.120 -0.001 0.000 0.262 3 V C -1.466 174.716 176.094 0.147 0.000 1.061 3 V CA -1.142 61.179 62.300 0.035 0.000 0.872 3 V CB 0.262 32.075 31.823 -0.016 0.000 1.077 3 V HN 0.817 nan 8.190 nan 0.000 0.480 4 P HA 0.338 nan 4.420 nan 0.000 0.277 4 P C -0.388 177.098 177.300 0.310 0.000 1.276 4 P CA -0.434 62.812 63.100 0.243 0.000 0.788 4 P CB 1.508 33.343 31.700 0.226 0.000 1.114 5 I N -0.092 120.597 120.570 0.198 0.000 2.353 5 I HA 0.363 4.533 4.170 -0.001 0.000 0.293 5 I C 0.590 176.671 176.117 -0.060 0.000 0.992 5 I CA -0.856 60.524 61.300 0.133 0.000 1.268 5 I CB 1.365 39.422 38.000 0.094 0.000 1.387 5 I HN 0.315 nan 8.210 nan 0.000 0.478 6 A N 7.503 130.186 122.820 -0.228 0.000 2.289 6 A HA 0.715 5.034 4.320 -0.001 0.000 0.298 6 A C -0.616 176.825 177.584 -0.238 0.000 1.208 6 A CA -0.276 51.473 52.037 -0.480 0.000 0.845 6 A CB 0.082 18.523 19.000 -0.931 0.000 1.125 6 A HN 0.578 nan 8.150 nan 0.000 0.517 7 I N 3.361 123.834 120.570 -0.161 0.000 2.382 7 I HA 0.278 4.447 4.170 -0.001 0.000 0.285 7 I C -0.363 175.727 176.117 -0.044 0.000 1.007 7 I CA 0.166 61.399 61.300 -0.110 0.000 1.142 7 I CB 1.506 39.442 38.000 -0.106 0.000 1.289 7 I HN 0.506 nan 8.210 nan 0.000 0.453 8 I N 6.423 126.959 120.570 -0.056 0.000 2.291 8 I HA 0.634 4.804 4.170 -0.001 0.000 0.292 8 I C 0.545 176.657 176.117 -0.007 0.000 1.064 8 I CA -0.212 61.074 61.300 -0.024 0.000 1.269 8 I CB 0.413 38.360 38.000 -0.089 0.000 1.418 8 I HN 0.790 nan 8.210 nan 0.000 0.485 9 G N 3.288 112.102 108.800 0.024 0.000 3.088 9 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.620 9 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.620 9 G C -0.217 174.700 174.900 0.029 0.000 1.375 9 G CA -0.412 44.709 45.100 0.036 0.000 1.016 9 G HN 0.659 nan 8.290 nan 0.000 0.590 10 T N 0.237 114.829 114.554 0.064 0.000 3.393 10 T HA 0.659 5.009 4.350 -0.001 0.000 0.255 10 T C 1.138 175.870 174.700 0.054 0.000 1.008 10 T CA 0.846 62.981 62.100 0.059 0.000 1.053 10 T CB 0.502 69.439 68.868 0.115 0.000 1.120 10 T HN 1.630 nan 8.240 nan 0.000 0.538 11 G N 0.521 109.342 108.800 0.036 0.000 2.510 11 G HA2 0.521 4.480 3.960 -0.001 0.000 0.280 11 G HA3 0.521 4.480 3.960 -0.001 0.000 0.280 11 G C 0.774 175.672 174.900 -0.005 0.000 1.386 11 G CA -0.894 44.218 45.100 0.020 0.000 1.047 11 G HN 0.425 nan 8.290 nan 0.000 0.527 12 I N -0.083 120.476 120.570 -0.018 0.000 2.614 12 I HA -0.077 4.092 4.170 -0.001 0.000 0.258 12 I C 2.670 178.790 176.117 0.005 0.000 1.189 12 I CA 1.259 62.561 61.300 0.004 0.000 1.462 12 I CB -0.007 37.996 38.000 0.006 0.000 1.092 12 I HN 0.456 nan 8.210 nan 0.000 0.442 13 A N 0.531 123.329 122.820 -0.036 0.000 1.840 13 A HA -0.068 4.251 4.320 -0.001 0.000 0.214 13 A C 2.355 179.873 177.584 -0.110 0.000 1.198 13 A CA 1.477 53.458 52.037 -0.094 0.000 0.608 13 A CB -1.521 17.417 19.000 -0.102 0.000 0.839 13 A HN 0.438 nan 8.150 nan 0.000 0.443 14 G N -0.368 108.388 108.800 -0.074 0.000 2.432 14 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.219 14 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.219 14 G C 1.487 176.342 174.900 -0.075 0.000 1.135 14 G CA 1.000 46.053 45.100 -0.078 0.000 0.767 14 G HN 0.407 nan 8.290 nan 0.000 0.550 15 L N 0.470 121.664 121.223 -0.047 0.000 2.291 15 L HA 0.015 4.354 4.340 -0.001 0.000 0.214 15 L C 2.991 179.847 176.870 -0.024 0.000 1.120 15 L CA 0.839 55.663 54.840 -0.027 0.000 0.799 15 L CB -0.135 41.920 42.059 -0.007 0.000 0.925 15 L HN 0.330 nan 8.230 nan 0.000 0.446 16 S N -0.245 115.408 115.700 -0.078 0.000 2.377 16 S HA -0.066 4.404 4.470 -0.001 0.000 0.223 16 S C 2.162 176.621 174.600 -0.235 0.000 1.030 16 S CA 1.054 59.133 58.200 -0.202 0.000 0.970 16 S CB 0.064 62.971 63.200 -0.489 0.000 0.830 16 S HN 0.424 nan 8.310 nan 0.000 0.473 17 A N 1.645 124.336 122.820 -0.215 0.000 1.877 17 A HA 0.155 4.475 4.320 -0.001 0.000 0.216 17 A C 2.448 179.943 177.584 -0.148 0.000 1.186 17 A CA 1.902 53.815 52.037 -0.206 0.000 0.620 17 A CB -1.461 17.422 19.000 -0.196 0.000 0.822 17 A HN 0.720 nan 8.150 nan 0.000 0.443 18 A N -0.552 122.203 122.820 -0.107 0.000 1.917 18 A HA -0.287 4.032 4.320 -0.001 0.000 0.219 18 A C 2.152 179.709 177.584 -0.045 0.000 1.182 18 A CA 1.885 53.879 52.037 -0.072 0.000 0.633 18 A CB -0.665 18.300 19.000 -0.058 0.000 0.819 18 A HN 0.680 nan 8.150 nan 0.000 0.448 19 Q N -0.840 118.945 119.800 -0.024 0.000 2.050 19 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 19 Q C 2.550 178.545 176.000 -0.009 0.000 0.980 19 Q CA 1.365 57.178 55.803 0.018 0.000 0.840 19 Q CB -0.454 28.341 28.738 0.094 0.000 0.898 19 Q HN 0.683 nan 8.270 nan 0.000 0.424 20 A N 1.537 124.319 122.820 -0.063 0.000 1.859 20 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 20 A C 2.196 179.733 177.584 -0.077 0.000 1.198 20 A CA 1.377 53.361 52.037 -0.087 0.000 0.629 20 A CB -0.973 17.928 19.000 -0.165 0.000 0.830 20 A HN 0.283 nan 8.150 nan 0.000 0.446 21 L N -1.000 120.162 121.223 -0.103 0.000 2.012 21 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 21 L C 2.855 179.733 176.870 0.012 0.000 1.073 21 L CA 1.956 56.741 54.840 -0.092 0.000 0.748 21 L CB -0.904 41.091 42.059 -0.106 0.000 0.891 21 L HN 0.389 nan 8.230 nan 0.000 0.431 22 T N -0.417 114.144 114.554 0.012 0.000 2.777 22 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 22 T C 1.943 176.668 174.700 0.042 0.000 1.040 22 T CA 1.206 63.328 62.100 0.036 0.000 1.141 22 T CB -0.167 68.711 68.868 0.016 0.000 0.868 22 T HN 0.443 nan 8.240 nan 0.000 0.444 23 A N 1.199 124.038 122.820 0.031 0.000 2.024 23 A HA 0.177 4.497 4.320 -0.001 0.000 0.220 23 A C 2.223 179.833 177.584 0.042 0.000 1.164 23 A CA 1.579 53.637 52.037 0.035 0.000 0.643 23 A CB -0.644 18.376 19.000 0.033 0.000 0.806 23 A HN 0.490 nan 8.150 nan 0.000 0.451 24 A N -1.124 121.729 122.820 0.055 0.000 2.327 24 A HA 0.446 4.766 4.320 -0.001 0.000 0.228 24 A C 1.442 179.140 177.584 0.190 0.000 1.275 24 A CA 0.799 52.892 52.037 0.093 0.000 0.875 24 A CB -1.290 17.740 19.000 0.051 0.000 0.925 24 A HN 1.878 nan 8.150 nan 0.000 0.493 25 G N -0.162 108.710 108.800 0.120 0.000 2.333 25 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.296 25 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.296 25 G C -0.254 174.651 174.900 0.007 0.000 1.059 25 G CA 0.662 45.797 45.100 0.058 0.000 1.050 25 G HN 0.778 nan 8.290 nan 0.000 0.508 26 H N -1.303 117.764 119.070 -0.005 0.000 2.834 26 H HA 0.709 5.264 4.556 -0.001 0.000 0.369 26 H C 0.049 175.379 175.328 0.003 0.000 1.174 26 H CA -0.589 55.462 56.048 0.005 0.000 1.165 26 H CB 1.549 31.312 29.762 0.001 0.000 1.820 26 H HN 0.289 nan 8.280 nan 0.000 0.558 27 Q N 1.223 121.094 119.800 0.118 0.000 2.293 27 Q HA 0.561 4.901 4.340 -0.001 0.000 0.261 27 Q C -1.209 174.839 176.000 0.080 0.000 0.960 27 Q CA -0.797 55.046 55.803 0.066 0.000 0.882 27 Q CB 1.424 30.187 28.738 0.041 0.000 1.275 27 Q HN 0.516 nan 8.270 nan 0.000 0.445 28 V N -0.251 119.681 119.914 0.030 0.000 3.074 28 V HA 0.646 4.766 4.120 -0.001 0.000 0.314 28 V C -1.425 174.663 176.094 -0.010 0.000 1.117 28 V CA -0.819 61.488 62.300 0.011 0.000 1.014 28 V CB 2.084 33.888 31.823 -0.031 0.000 1.057 28 V HN 0.937 nan 8.190 nan 0.000 0.438 29 H N 1.699 120.659 119.070 -0.184 0.000 2.823 29 H HA 0.685 5.241 4.556 -0.001 0.000 0.332 29 H C -1.396 173.643 175.328 -0.482 0.000 0.980 29 H CA -0.903 54.950 56.048 -0.326 0.000 1.286 29 H CB 1.695 31.284 29.762 -0.288 0.000 1.541 29 H HN 0.769 nan 8.280 nan 0.000 0.521 30 L N 5.719 126.824 121.223 -0.197 0.000 2.312 30 L HA 0.339 4.678 4.340 -0.001 0.000 0.281 30 L C -0.891 175.634 176.870 -0.574 0.000 1.070 30 L CA -0.386 54.268 54.840 -0.310 0.000 0.805 30 L CB 0.807 42.736 42.059 -0.216 0.000 1.174 30 L HN 0.506 nan 8.230 nan 0.000 0.434 31 F N 1.015 120.805 119.950 -0.266 0.000 2.532 31 F HA 0.522 5.049 4.527 -0.001 0.000 0.321 31 F C -0.022 175.696 175.800 -0.136 0.000 1.089 31 F CA -0.583 57.255 58.000 -0.271 0.000 0.926 31 F CB 2.013 40.811 39.000 -0.335 0.000 1.168 31 F HN 0.398 nan 8.300 nan 0.000 0.459 32 D N 1.221 121.713 120.400 0.154 0.000 2.736 32 D HA 0.148 4.787 4.640 -0.001 0.000 0.223 32 D C -0.181 176.239 176.300 0.200 0.000 1.231 32 D CA -0.427 53.689 54.000 0.193 0.000 0.818 32 D CB 2.303 43.287 40.800 0.308 0.000 1.587 32 D HN 0.712 nan 8.370 nan 0.000 0.463 33 K N 0.214 120.699 120.400 0.142 0.000 2.228 33 K HA 0.120 4.440 4.320 -0.001 0.000 0.202 33 K C 0.738 177.405 176.600 0.111 0.000 1.051 33 K CA 0.264 56.617 56.287 0.111 0.000 0.960 33 K CB 0.119 32.664 32.500 0.075 0.000 0.743 33 K HN 0.063 nan 8.250 nan 0.000 0.458 34 S N 1.135 116.903 115.700 0.113 0.000 2.634 34 S HA 0.196 4.665 4.470 -0.001 0.000 0.261 34 S C 0.907 175.506 174.600 -0.002 0.000 1.271 34 S CA -0.745 57.480 58.200 0.042 0.000 0.985 34 S CB 1.181 64.383 63.200 0.004 0.000 0.968 34 S HN 0.239 nan 8.310 nan 0.000 0.568 35 R N 0.022 120.454 120.500 -0.113 0.000 2.148 35 R HA 0.099 4.439 4.340 -0.001 0.000 0.223 35 R C 1.081 176.984 176.300 -0.663 0.000 1.088 35 R CA 0.852 56.828 56.100 -0.206 0.000 0.985 35 R CB -0.185 30.026 30.300 -0.148 0.000 0.880 35 R HN 0.681 nan 8.270 nan 0.000 0.451 36 G N -0.895 107.471 108.800 -0.723 0.000 2.921 36 G HA2 0.343 4.302 3.960 -0.001 0.000 0.291 36 G HA3 0.343 4.302 3.960 -0.001 0.000 0.291 36 G C -1.036 173.516 174.900 -0.580 0.000 1.370 36 G CA -0.485 43.928 45.100 -1.145 0.000 0.847 36 G HN 0.151 nan 8.290 nan 0.000 0.532 37 S N -2.327 113.229 115.700 -0.240 0.000 2.745 37 S HA 0.758 5.227 4.470 -0.001 0.000 0.292 37 S C 0.958 175.568 174.600 0.018 0.000 1.133 37 S CA 0.578 58.839 58.200 0.101 0.000 0.998 37 S CB 1.578 64.925 63.200 0.244 0.000 1.087 37 S HN 2.553 nan 8.310 nan 0.000 0.551 38 G N -0.504 108.319 108.800 0.039 0.000 2.316 38 G HA2 0.221 4.181 3.960 -0.001 0.000 0.203 38 G HA3 0.221 4.181 3.960 -0.001 0.000 0.203 38 G C 1.347 176.266 174.900 0.031 0.000 0.999 38 G CA 0.508 45.613 45.100 0.008 0.000 0.649 38 G HN 2.160 nan 8.290 nan 0.000 0.489 39 G N 1.077 109.918 108.800 0.069 0.000 2.672 39 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.324 39 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.324 39 G C 0.585 175.571 174.900 0.144 0.000 1.286 39 G CA 1.416 46.582 45.100 0.109 0.000 1.004 39 G HN 1.003 nan 8.290 nan 0.000 0.548 43 S N 1.363 117.077 115.700 0.023 0.000 2.578 43 S HA 0.629 5.099 4.470 -0.001 0.000 0.301 43 S C -0.822 173.783 174.600 0.008 0.000 1.091 43 S CA -0.710 57.501 58.200 0.019 0.000 1.032 43 S CB 1.404 64.605 63.200 0.001 0.000 1.064 43 S HN 0.547 nan 8.310 nan 0.000 0.508 44 K N 2.241 122.650 120.400 0.015 0.000 2.323 44 K HA 0.346 4.665 4.320 -0.001 0.000 0.259 44 K C -0.599 176.008 176.600 0.012 0.000 0.947 44 K CA -0.764 55.525 56.287 0.004 0.000 0.819 44 K CB 0.714 33.219 32.500 0.008 0.000 1.109 44 K HN 0.667 nan 8.250 nan 0.000 0.429 45 R N 2.189 122.686 120.500 -0.006 0.000 2.196 45 R HA 0.340 4.679 4.340 -0.001 0.000 0.340 45 R C -0.717 175.571 176.300 -0.021 0.000 1.043 45 R CA -0.537 55.560 56.100 -0.006 0.000 0.883 45 R CB 1.296 31.586 30.300 -0.017 0.000 1.078 45 R HN 0.300 nan 8.270 nan 0.000 0.462 46 S N 1.648 117.346 115.700 -0.004 0.000 2.837 46 S HA 0.130 4.599 4.470 -0.001 0.000 0.314 46 S C 0.046 174.592 174.600 -0.089 0.000 1.098 46 S CA -0.794 57.354 58.200 -0.087 0.000 0.903 46 S CB 1.333 64.498 63.200 -0.058 0.000 1.310 46 S HN 0.710 nan 8.310 nan 0.000 0.581 47 D N 1.454 121.679 120.400 -0.291 0.000 2.357 47 D HA 0.027 4.667 4.640 -0.001 0.000 0.216 47 D C 0.810 177.184 176.300 0.122 0.000 0.973 47 D CA 0.972 54.888 54.000 -0.140 0.000 0.912 47 D CB -0.057 40.546 40.800 -0.329 0.000 0.900 47 D HN 0.404 nan 8.370 nan 0.000 0.501 48 A N -0.351 122.612 122.820 0.238 0.000 2.594 48 A HA 0.638 4.957 4.320 -0.001 0.000 0.287 48 A C 1.036 178.684 177.584 0.106 0.000 1.227 48 A CA 0.230 52.385 52.037 0.198 0.000 0.952 48 A CB -0.199 18.938 19.000 0.228 0.000 1.161 48 A HN 0.261 nan 8.150 nan 0.000 0.524 49 G N -0.725 108.119 108.800 0.073 0.000 2.660 49 G HA2 0.341 4.300 3.960 -0.001 0.000 0.215 49 G HA3 0.341 4.300 3.960 -0.001 0.000 0.215 49 G C 0.216 175.140 174.900 0.039 0.000 1.345 49 G CA -0.363 44.761 45.100 0.040 0.000 0.877 49 G HN 1.745 nan 8.290 nan 0.000 0.549 50 A N -0.567 122.265 122.820 0.020 0.000 2.451 50 A HA 0.592 4.911 4.320 -0.001 0.000 0.266 50 A C 0.190 177.783 177.584 0.015 0.000 1.119 50 A CA 0.387 52.433 52.037 0.015 0.000 0.786 50 A CB 0.076 19.078 19.000 0.003 0.000 1.061 50 A HN 1.326 nan 8.150 nan 0.000 0.503 51 L N 3.164 124.407 121.223 0.032 0.000 2.325 51 L HA 0.458 4.798 4.340 -0.001 0.000 0.279 51 L C 0.088 176.971 176.870 0.023 0.000 1.054 51 L CA 0.069 54.926 54.840 0.028 0.000 0.804 51 L CB 1.469 43.569 42.059 0.069 0.000 1.200 51 L HN 0.669 nan 8.230 nan 0.000 0.436 55 A N 0.405 123.078 122.820 -0.245 0.000 2.546 55 A HA 0.463 4.782 4.320 -0.001 0.000 0.243 55 A C 1.264 178.753 177.584 -0.158 0.000 1.063 55 A CA 0.733 52.655 52.037 -0.192 0.000 0.757 55 A CB 0.423 19.340 19.000 -0.137 0.000 0.991 55 A HN 0.438 nan 8.150 nan 0.000 0.503 56 Q N 0.394 120.019 119.800 -0.292 0.000 2.204 56 Q HA 0.131 4.470 4.340 -0.001 0.000 0.198 56 Q C -0.353 175.558 176.000 -0.148 0.000 0.946 56 Q CA 1.473 57.095 55.803 -0.301 0.000 0.859 56 Q CB 0.055 28.454 28.738 -0.565 0.000 0.946 56 Q HN 0.966 nan 8.270 nan 0.000 0.474 57 Y N -2.163 118.128 120.300 -0.016 0.000 2.774 57 Y HA 0.504 5.053 4.550 -0.001 0.000 0.346 57 Y C -1.480 174.592 175.900 0.287 0.000 1.222 57 Y CA -2.806 55.369 58.100 0.124 0.000 1.088 57 Y CB 0.161 38.731 38.460 0.183 0.000 1.354 57 Y HN -0.090 nan 8.280 nan 0.000 0.455 58 F N -0.744 119.520 119.950 0.523 0.000 2.626 58 F HA 0.931 5.457 4.527 -0.001 0.000 0.311 58 F C -0.663 175.477 175.800 0.567 0.000 1.088 58 F CA -0.572 57.698 58.000 0.449 0.000 0.949 58 F CB 1.634 40.839 39.000 0.342 0.000 1.322 58 F HN 0.856 nan 8.300 nan 0.000 0.461 59 T N -0.693 114.264 114.554 0.671 0.000 2.938 59 T HA 0.901 5.250 4.350 -0.001 0.000 0.285 59 T C -0.899 174.236 174.700 0.725 0.000 1.028 59 T CA -0.558 61.871 62.100 0.549 0.000 1.005 59 T CB 1.578 70.655 68.868 0.348 0.000 1.157 59 T HN 1.494 nan 8.240 nan 0.000 0.550 60 A N 0.647 123.813 122.820 0.577 0.000 2.357 60 A HA 0.663 4.983 4.320 -0.001 0.000 0.295 60 A C 0.446 178.237 177.584 0.344 0.000 1.121 60 A CA -0.953 51.431 52.037 0.579 0.000 0.742 60 A CB 0.979 20.151 19.000 0.288 0.000 1.181 60 A HN 0.869 nan 8.150 nan 0.000 0.454 61 R N 1.041 121.725 120.500 0.306 0.000 2.476 61 R HA 0.175 4.514 4.340 -0.001 0.000 0.276 61 R C -0.476 175.919 176.300 0.158 0.000 0.941 61 R CA -0.101 56.110 56.100 0.185 0.000 1.088 61 R CB 0.816 31.201 30.300 0.142 0.000 1.216 61 R HN 0.724 nan 8.270 nan 0.000 0.533 62 D N 0.412 120.936 120.400 0.206 0.000 2.481 62 D HA 0.142 4.782 4.640 -0.001 0.000 0.244 62 D C 0.354 176.723 176.300 0.116 0.000 1.057 62 D CA -0.478 53.620 54.000 0.164 0.000 0.848 62 D CB 2.031 42.954 40.800 0.205 0.000 1.388 62 D HN -0.164 nan 8.370 nan 0.000 0.475 63 R N 2.663 123.205 120.500 0.069 0.000 2.094 63 R HA -0.155 4.185 4.340 -0.001 0.000 0.239 63 R C 1.947 178.231 176.300 -0.027 0.000 1.137 63 R CA 1.567 57.675 56.100 0.014 0.000 0.943 63 R CB 0.179 30.491 30.300 0.020 0.000 0.850 63 R HN 0.445 nan 8.270 nan 0.000 0.433 64 R N -0.719 119.807 120.500 0.043 0.000 2.070 64 R HA -0.155 4.184 4.340 -0.001 0.000 0.233 64 R C 2.232 178.429 176.300 -0.171 0.000 1.137 64 R CA 1.776 57.905 56.100 0.049 0.000 0.945 64 R CB -0.597 29.860 30.300 0.263 0.000 0.845 64 R HN 0.218 nan 8.270 nan 0.000 0.430 65 F N 1.607 121.378 119.950 -0.298 0.000 2.095 65 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 65 F C 2.226 177.650 175.800 -0.627 0.000 1.104 65 F CA 1.308 58.852 58.000 -0.760 0.000 1.232 65 F CB -0.726 38.073 39.000 -0.335 0.000 0.987 65 F HN 0.023 nan 8.300 nan 0.000 0.475 66 A N -0.386 122.132 122.820 -0.504 0.000 1.917 66 A HA -0.244 4.076 4.320 -0.001 0.000 0.219 66 A C 2.231 179.453 177.584 -0.602 0.000 1.182 66 A CA 2.544 54.273 52.037 -0.513 0.000 0.633 66 A CB -1.533 17.351 19.000 -0.194 0.000 0.819 66 A HN 0.480 nan 8.150 nan 0.000 0.448 67 T N 0.291 114.558 114.554 -0.478 0.000 2.622 67 T HA -0.099 4.251 4.350 -0.001 0.000 0.266 67 T C 2.267 176.577 174.700 -0.649 0.000 1.047 67 T CA 2.040 63.882 62.100 -0.429 0.000 1.159 67 T CB -0.662 68.045 68.868 -0.269 0.000 0.863 67 T HN 0.678 nan 8.240 nan 0.000 0.422 68 A N 1.088 123.372 122.820 -0.894 0.000 1.903 68 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 68 A C 2.611 179.097 177.584 -1.831 0.000 1.191 68 A CA 2.071 53.316 52.037 -1.319 0.000 0.638 68 A CB -1.253 16.747 19.000 -1.665 0.000 0.823 68 A HN 0.378 nan 8.150 nan 0.000 0.451 69 V N 0.011 118.919 119.914 -1.678 0.000 2.332 69 V HA -0.320 3.800 4.120 -0.001 0.000 0.248 69 V C 2.412 177.994 176.094 -0.854 0.000 1.055 69 V CA 2.442 64.001 62.300 -1.236 0.000 1.038 69 V CB -0.852 30.245 31.823 -1.209 0.000 0.651 69 V HN 0.569 nan 8.190 nan 0.000 0.450 70 K N -0.116 119.842 120.400 -0.737 0.000 2.044 70 K HA -0.264 4.055 4.320 -0.001 0.000 0.210 70 K C 2.320 178.705 176.600 -0.358 0.000 1.049 70 K CA 2.013 58.017 56.287 -0.472 0.000 0.927 70 K CB -0.301 31.988 32.500 -0.353 0.000 0.713 70 K HN 0.588 nan 8.250 nan 0.000 0.443 71 Q N -0.190 119.362 119.800 -0.412 0.000 1.975 71 Q HA -0.189 4.150 4.340 -0.001 0.000 0.205 71 Q C 2.107 178.046 176.000 -0.102 0.000 0.990 71 Q CA 1.594 57.245 55.803 -0.254 0.000 0.845 71 Q CB -0.313 28.255 28.738 -0.284 0.000 0.913 71 Q HN 0.428 nan 8.270 nan 0.000 0.420 72 W N 1.490 122.717 121.300 -0.123 0.000 2.290 72 W HA -0.254 4.405 4.660 -0.001 0.000 0.311 72 W C 2.187 178.647 176.519 -0.098 0.000 1.238 72 W CA 1.300 58.618 57.345 -0.044 0.000 1.255 72 W CB -1.170 28.271 29.460 -0.031 0.000 1.145 72 W HN 0.436 nan 8.180 nan 0.000 0.506 73 Q N 0.139 119.954 119.800 0.025 0.000 2.020 73 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 73 Q C 2.458 178.436 176.000 -0.036 0.000 0.982 73 Q CA 2.483 58.270 55.803 -0.026 0.000 0.838 73 Q CB -0.513 28.152 28.738 -0.122 0.000 0.899 73 Q HN 0.086 nan 8.270 nan 0.000 0.423 74 A N 0.777 123.562 122.820 -0.058 0.000 1.917 74 A HA -0.293 4.026 4.320 -0.001 0.000 0.219 74 A C 1.895 179.437 177.584 -0.070 0.000 1.182 74 A CA 2.028 54.033 52.037 -0.053 0.000 0.633 74 A CB -0.744 18.223 19.000 -0.055 0.000 0.819 74 A HN 0.627 nan 8.150 nan 0.000 0.448 75 Q N -1.772 117.977 119.800 -0.085 0.000 2.436 75 Q HA 0.226 4.565 4.340 -0.001 0.000 0.209 75 Q C 1.171 176.891 176.000 -0.466 0.000 0.965 75 Q CA 0.465 56.141 55.803 -0.213 0.000 0.910 75 Q CB -0.133 28.533 28.738 -0.120 0.000 0.980 75 Q HN 1.005 nan 8.270 nan 0.000 0.491 76 G N 0.860 109.483 108.800 -0.295 0.000 2.137 76 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.237 76 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.237 76 G C 0.199 174.972 174.900 -0.211 0.000 1.002 76 G CA 0.181 45.147 45.100 -0.223 0.000 0.702 76 G HN 0.455 nan 8.290 nan 0.000 0.515 77 H N -1.157 117.961 119.070 0.080 0.000 2.549 77 H HA 0.474 5.030 4.556 -0.001 0.000 0.279 77 H C 0.572 175.954 175.328 0.090 0.000 1.018 77 H CA 0.682 56.762 56.048 0.053 0.000 1.175 77 H CB 0.749 30.509 29.762 -0.003 0.000 1.485 77 H HN 0.364 nan 8.280 nan 0.000 0.543 78 V N 0.115 120.146 119.914 0.195 0.000 2.932 78 V HA 0.724 4.843 4.120 -0.001 0.000 0.307 78 V C -0.401 175.823 176.094 0.217 0.000 1.147 78 V CA -0.949 61.486 62.300 0.225 0.000 0.951 78 V CB 2.110 34.081 31.823 0.246 0.000 1.031 78 V HN 0.371 nan 8.190 nan 0.000 0.426 79 A N 2.055 125.048 122.820 0.288 0.000 2.524 79 A HA 0.874 5.193 4.320 -0.001 0.000 0.286 79 A C -0.997 176.821 177.584 0.391 0.000 1.203 79 A CA -0.623 51.593 52.037 0.298 0.000 0.736 79 A CB 1.833 20.937 19.000 0.173 0.000 1.322 79 A HN 0.746 nan 8.150 nan 0.000 0.424 80 E N 0.031 120.344 120.200 0.188 0.000 2.175 80 E HA 0.276 4.625 4.350 -0.001 0.000 0.278 80 E C -1.744 174.856 176.600 0.000 0.000 0.969 80 E CA -0.373 55.941 56.400 -0.144 0.000 0.796 80 E CB 1.074 30.548 29.700 -0.376 0.000 1.104 80 E HN 0.523 nan 8.360 nan 0.000 0.395 81 W N 3.939 125.088 121.300 -0.251 0.000 2.335 81 W HA 0.207 4.867 4.660 -0.001 0.000 0.307 81 W C -0.201 176.190 176.519 -0.214 0.000 1.117 81 W CA -0.842 56.403 57.345 -0.166 0.000 1.228 81 W CB 0.993 30.387 29.460 -0.110 0.000 1.240 81 W HN 0.322 nan 8.180 nan 0.000 0.468 82 T N 4.859 119.205 114.554 -0.347 0.000 3.438 82 T HA 0.335 4.685 4.350 -0.001 0.000 0.244 82 T C -2.084 172.306 174.700 -0.517 0.000 1.269 82 T CA -1.374 60.480 62.100 -0.409 0.000 1.371 82 T CB 0.080 68.811 68.868 -0.230 0.000 1.002 82 T HN 0.296 nan 8.240 nan 0.000 0.637 83 P HA 0.281 nan 4.420 nan 0.000 0.274 83 P C -0.305 176.754 177.300 -0.402 0.000 1.256 83 P CA -0.847 61.819 63.100 -0.724 0.000 0.795 83 P CB 1.311 32.236 31.700 -1.292 0.000 1.038 84 L N 2.246 123.349 121.223 -0.200 0.000 2.302 84 L HA 0.258 4.597 4.340 -0.001 0.000 0.285 84 L C -0.076 176.788 176.870 -0.010 0.000 1.090 84 L CA -0.664 54.123 54.840 -0.088 0.000 0.866 84 L CB -0.453 41.621 42.059 0.027 0.000 1.244 84 L HN 0.283 nan 8.230 nan 0.000 0.435 85 L N 4.818 126.006 121.223 -0.058 0.000 2.395 85 L HA 0.275 4.615 4.340 -0.001 0.000 0.269 85 L C -0.680 176.269 176.870 0.132 0.000 1.133 85 L CA -0.159 54.725 54.840 0.074 0.000 0.812 85 L CB 0.683 42.848 42.059 0.176 0.000 1.125 85 L HN 0.432 nan 8.230 nan 0.000 0.452 86 Y N 0.832 121.208 120.300 0.127 0.000 2.686 86 Y HA 0.452 5.002 4.550 -0.001 0.000 0.330 86 Y C 0.212 176.296 175.900 0.306 0.000 1.082 86 Y CA -0.703 57.504 58.100 0.179 0.000 1.158 86 Y CB 1.768 40.312 38.460 0.140 0.000 1.333 86 Y HN 0.522 nan 8.280 nan 0.000 0.519 87 N N -0.051 118.946 118.700 0.494 0.000 2.571 87 N HA 0.399 5.138 4.740 -0.001 0.000 0.273 87 N C -2.228 173.588 175.510 0.511 0.000 1.340 87 N CA -0.409 52.930 53.050 0.482 0.000 0.789 87 N CB 2.099 40.812 38.487 0.376 0.000 1.514 87 N HN 0.493 nan 8.380 nan 0.000 0.499 88 F N 1.175 121.296 119.950 0.285 0.000 2.745 88 F HA 0.326 4.853 4.527 -0.001 0.000 0.343 88 F C -0.910 174.947 175.800 0.094 0.000 1.196 88 F CA -0.323 57.791 58.000 0.189 0.000 1.021 88 F CB 0.648 39.716 39.000 0.115 0.000 1.297 88 F HN 0.559 nan 8.300 nan 0.000 0.486 89 H N 4.797 123.708 119.070 -0.265 0.000 2.591 89 H HA 0.616 5.172 4.556 -0.001 0.000 0.241 89 H C 0.622 175.743 175.328 -0.345 0.000 1.292 89 H CA 0.462 56.400 56.048 -0.185 0.000 1.022 89 H CB 1.091 30.810 29.762 -0.071 0.000 1.875 89 H HN 0.777 nan 8.280 nan 0.000 0.570 90 A N -0.870 121.547 122.820 -0.673 0.000 3.624 90 A HA -0.033 4.287 4.320 -0.001 0.000 0.225 90 A C 1.031 178.161 177.584 -0.757 0.000 0.899 90 A CA 0.545 52.250 52.037 -0.554 0.000 1.848 90 A CB -1.473 17.412 19.000 -0.192 0.000 0.804 90 A HN 0.825 nan 8.150 nan 0.000 0.720 91 G N -0.818 107.497 108.800 -0.808 0.000 2.759 91 G HA2 0.603 4.562 3.960 -0.001 0.000 0.297 91 G HA3 0.603 4.562 3.960 -0.001 0.000 0.297 91 G C -0.893 173.903 174.900 -0.175 0.000 1.434 91 G CA -0.469 44.380 45.100 -0.419 0.000 0.980 91 G HN 0.585 nan 8.290 nan 0.000 0.531 92 R N 0.261 120.837 120.500 0.125 0.000 2.449 92 R HA 0.355 4.694 4.340 -0.001 0.000 0.296 92 R C 0.931 177.410 176.300 0.299 0.000 1.047 92 R CA -0.129 56.163 56.100 0.320 0.000 1.018 92 R CB 0.481 30.942 30.300 0.267 0.000 0.962 92 R HN 0.497 nan 8.270 nan 0.000 0.428 93 L N -1.477 119.933 121.223 0.313 0.000 3.086 93 L HA 0.455 4.794 4.340 -0.001 0.000 0.274 93 L C -0.701 176.188 176.870 0.032 0.000 1.184 93 L CA -0.666 54.271 54.840 0.162 0.000 1.002 93 L CB 0.215 42.314 42.059 0.067 0.000 1.383 93 L HN 0.457 nan 8.230 nan 0.000 0.582 94 S N 1.157 116.809 115.700 -0.081 0.000 3.066 94 S HA -0.067 4.402 4.470 -0.001 0.000 0.845 94 S C -1.865 172.636 174.600 -0.166 0.000 0.957 94 S CA 0.337 58.237 58.200 -0.500 0.000 1.344 94 S CB -0.615 62.218 63.200 -0.611 0.000 0.987 94 S HN 0.530 nan 8.310 nan 0.000 0.359 95 P HA 0.141 nan 4.420 nan 0.000 0.214 95 P C 0.298 177.559 177.300 -0.065 0.000 1.119 95 P CA 1.018 64.101 63.100 -0.029 0.000 0.921 95 P CB -0.132 31.602 31.700 0.056 0.000 0.820 96 S N -0.879 114.782 115.700 -0.065 0.000 3.797 96 S HA -0.073 4.397 4.470 -0.001 0.000 0.374 96 S C -2.092 172.464 174.600 -0.074 0.000 0.970 96 S CA 0.020 58.172 58.200 -0.081 0.000 1.177 96 S CB -3.400 59.738 63.200 -0.104 0.000 0.891 96 S HN 0.238 nan 8.310 nan 0.000 0.491 97 P HA 0.294 nan 4.420 nan 0.000 0.243 97 P C 0.744 177.995 177.300 -0.083 0.000 1.668 97 P CA -0.024 63.029 63.100 -0.078 0.000 0.898 97 P CB 0.043 31.682 31.700 -0.101 0.000 1.637 98 D N 0.790 121.135 120.400 -0.092 0.000 2.322 98 D HA -0.201 4.439 4.640 -0.001 0.000 0.210 98 D C 1.512 177.746 176.300 -0.111 0.000 0.983 98 D CA 1.007 54.938 54.000 -0.115 0.000 0.902 98 D CB 0.130 40.861 40.800 -0.115 0.000 0.905 98 D HN 0.091 nan 8.370 nan 0.000 0.483 99 E N -0.234 119.914 120.200 -0.086 0.000 2.409 99 E HA -0.128 4.222 4.350 -0.001 0.000 0.198 99 E C 0.635 177.188 176.600 -0.078 0.000 1.024 99 E CA 0.415 56.771 56.400 -0.073 0.000 0.861 99 E CB -0.211 29.457 29.700 -0.054 0.000 0.788 99 E HN 0.388 nan 8.360 nan 0.000 0.521 100 Q N 0.929 120.674 119.800 -0.092 0.000 2.322 100 Q HA 0.171 4.510 4.340 -0.001 0.000 0.256 100 Q C -0.930 174.969 176.000 -0.167 0.000 0.960 100 Q CA -0.380 55.367 55.803 -0.094 0.000 0.934 100 Q CB 1.015 29.711 28.738 -0.070 0.000 1.200 100 Q HN -0.198 nan 8.270 nan 0.000 0.435 101 V N 5.277 125.082 119.914 -0.183 0.000 2.583 101 V HA 0.452 4.572 4.120 -0.001 0.000 0.287 101 V C 0.267 176.094 176.094 -0.446 0.000 1.051 101 V CA -0.295 61.791 62.300 -0.356 0.000 1.010 101 V CB 0.875 32.490 31.823 -0.346 0.000 0.988 101 V HN 0.692 nan 8.190 nan 0.000 0.478 102 R N 2.874 123.010 120.500 -0.607 0.000 2.621 102 R HA 0.539 4.878 4.340 -0.001 0.000 0.292 102 R C -1.667 174.278 176.300 -0.592 0.000 0.969 102 R CA -0.484 55.335 56.100 -0.469 0.000 0.887 102 R CB 2.133 32.200 30.300 -0.388 0.000 1.180 102 R HN 0.708 nan 8.270 nan 0.000 0.450 103 W N 2.278 123.419 121.300 -0.265 0.000 2.689 103 W HA 0.602 5.261 4.660 -0.001 0.000 0.340 103 W C -0.265 175.994 176.519 -0.434 0.000 1.060 103 W CA -0.762 56.292 57.345 -0.485 0.000 1.218 103 W CB 1.840 30.711 29.460 -0.981 0.000 1.410 103 W HN 0.292 nan 8.180 nan 0.000 0.528 104 V N -0.408 119.571 119.914 0.108 0.000 3.114 104 V HA 0.926 5.045 4.120 -0.001 0.000 0.308 104 V C 0.100 176.325 176.094 0.217 0.000 1.168 104 V CA -1.278 61.118 62.300 0.160 0.000 1.015 104 V CB 0.979 32.799 31.823 -0.004 0.000 1.050 104 V HN 0.817 nan 8.190 nan 0.000 0.433 105 G N 1.054 109.975 108.800 0.202 0.000 2.484 105 G HA2 0.273 4.232 3.960 -0.001 0.000 0.235 105 G HA3 0.273 4.232 3.960 -0.001 0.000 0.235 105 G C 0.378 175.344 174.900 0.109 0.000 1.282 105 G CA 0.356 45.547 45.100 0.150 0.000 0.857 105 G HN 1.124 nan 8.290 nan 0.000 0.571 106 K N 1.611 122.085 120.400 0.122 0.000 2.026 106 K HA -0.055 4.264 4.320 -0.001 0.000 0.208 106 K C -0.101 176.537 176.600 0.063 0.000 1.048 106 K CA 1.987 58.333 56.287 0.098 0.000 0.929 106 K CB -0.272 32.288 32.500 0.100 0.000 0.713 106 K HN 0.453 nan 8.250 nan 0.000 0.439 107 P HA 0.272 nan 4.420 nan 0.000 0.260 107 P C 0.043 177.351 177.300 0.014 0.000 1.222 107 P CA 0.439 63.559 63.100 0.034 0.000 0.843 107 P CB 1.381 33.105 31.700 0.039 0.000 1.159 111 A N 2.221 125.009 122.820 -0.053 0.000 2.015 111 A HA 0.314 4.633 4.320 -0.001 0.000 0.219 111 A C 1.877 179.345 177.584 -0.192 0.000 1.163 111 A CA 1.369 53.358 52.037 -0.081 0.000 0.646 111 A CB -0.815 18.192 19.000 0.012 0.000 0.806 111 A HN 0.608 nan 8.150 nan 0.000 0.448 112 I N 0.261 120.707 120.570 -0.207 0.000 2.202 112 I HA -0.211 3.959 4.170 -0.001 0.000 0.242 112 I C 2.752 178.596 176.117 -0.455 0.000 1.091 112 I CA 1.807 62.843 61.300 -0.440 0.000 1.368 112 I CB -0.639 37.057 38.000 -0.506 0.000 1.058 112 I HN 0.468 nan 8.210 nan 0.000 0.410 113 T N -1.253 113.130 114.554 -0.285 0.000 2.904 113 T HA -0.140 4.210 4.350 -0.001 0.000 0.267 113 T C 2.005 176.612 174.700 -0.155 0.000 1.059 113 T CA 0.631 62.613 62.100 -0.197 0.000 1.137 113 T CB -0.360 68.440 68.868 -0.113 0.000 0.879 113 T HN 0.252 nan 8.240 nan 0.000 0.467 114 R N 1.569 121.973 120.500 -0.160 0.000 2.096 114 R HA 0.188 4.527 4.340 -0.001 0.000 0.235 114 R C 1.365 177.556 176.300 -0.182 0.000 1.127 114 R CA 0.855 56.879 56.100 -0.128 0.000 0.968 114 R CB -0.490 29.740 30.300 -0.117 0.000 0.861 114 R HN 0.534 nan 8.270 nan 0.000 0.440 118 G N 2.057 110.836 108.800 -0.034 0.000 2.678 118 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.362 118 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.362 118 G C -0.195 174.695 174.900 -0.016 0.000 1.169 118 G CA 1.403 46.489 45.100 -0.023 0.000 0.933 118 G HN 0.494 nan 8.290 nan 0.000 0.587 122 V N 0.883 120.608 119.914 -0.315 0.000 2.623 122 V HA 0.591 4.710 4.120 -0.001 0.000 0.304 122 V C -0.767 175.004 176.094 -0.539 0.000 1.054 122 V CA -0.087 61.928 62.300 -0.475 0.000 0.882 122 V CB 2.150 33.542 31.823 -0.718 0.000 1.002 122 V HN 0.670 nan 8.190 nan 0.000 0.424 123 S N 7.478 122.870 115.700 -0.514 0.000 2.410 123 S HA 0.667 5.136 4.470 -0.001 0.000 0.304 123 S C -0.709 173.758 174.600 -0.223 0.000 1.095 123 S CA -0.200 57.823 58.200 -0.294 0.000 1.089 123 S CB 0.383 63.435 63.200 -0.247 0.000 0.968 123 S HN 0.560 nan 8.310 nan 0.000 0.480 124 F N 1.345 121.315 119.950 0.033 0.000 2.403 124 F HA 0.416 4.943 4.527 -0.001 0.000 0.326 124 F C 1.471 177.304 175.800 0.055 0.000 1.081 124 F CA -1.204 56.819 58.000 0.038 0.000 1.041 124 F CB 0.810 39.824 39.000 0.022 0.000 1.234 124 F HN 0.567 nan 8.300 nan 0.000 0.503 125 S N 0.010 115.877 115.700 0.278 0.000 3.749 125 S HA -0.211 4.258 4.470 -0.001 0.000 0.348 125 S C -0.478 174.209 174.600 0.146 0.000 1.045 125 S CA 0.335 58.631 58.200 0.160 0.000 1.051 125 S CB -1.573 61.705 63.200 0.129 0.000 0.898 125 S HN 0.753 nan 8.310 nan 0.000 0.472 126 C N 2.432 121.821 119.300 0.148 0.000 2.653 126 C HA 0.496 4.955 4.460 -0.001 0.000 0.291 126 C C 0.420 175.446 174.990 0.060 0.000 1.064 126 C CA -0.774 58.311 59.018 0.112 0.000 1.469 126 C CB -0.011 27.808 27.740 0.132 0.000 1.861 126 C HN 0.639 nan 8.230 nan 0.000 0.434 127 R N 4.548 125.078 120.500 0.050 0.000 2.291 127 R HA 0.369 4.708 4.340 -0.001 0.000 0.333 127 R C -0.401 175.892 176.300 -0.012 0.000 1.082 127 R CA -0.301 55.814 56.100 0.025 0.000 0.948 127 R CB 0.157 30.479 30.300 0.036 0.000 1.009 127 R HN 0.605 nan 8.270 nan 0.000 0.460 128 I N 4.071 124.602 120.570 -0.064 0.000 2.529 128 I HA 0.027 4.196 4.170 -0.001 0.000 0.284 128 I C 1.216 177.312 176.117 -0.034 0.000 1.082 128 I CA 0.492 61.730 61.300 -0.103 0.000 1.406 128 I CB 1.670 39.542 38.000 -0.214 0.000 1.405 128 I HN 0.704 nan 8.210 nan 0.000 0.548 129 T N 3.789 118.343 114.554 0.001 0.000 3.056 129 T HA 0.214 4.563 4.350 -0.001 0.000 0.243 129 T C 0.240 174.972 174.700 0.053 0.000 0.995 129 T CA 0.325 62.442 62.100 0.027 0.000 1.091 129 T CB 0.366 69.258 68.868 0.041 0.000 0.990 129 T HN 0.446 nan 8.240 nan 0.000 0.464 130 E N 1.204 121.468 120.200 0.106 0.000 2.248 130 E HA 0.584 4.934 4.350 -0.001 0.000 0.267 130 E C -1.407 175.355 176.600 0.270 0.000 0.877 130 E CA -0.507 56.014 56.400 0.202 0.000 0.759 130 E CB 2.776 32.634 29.700 0.263 0.000 1.182 130 E HN -0.047 nan 8.360 nan 0.000 0.418 131 V N 4.249 124.343 119.914 0.301 0.000 2.447 131 V HA 0.487 4.606 4.120 -0.001 0.000 0.292 131 V C -0.868 175.526 176.094 0.501 0.000 1.021 131 V CA -0.749 61.705 62.300 0.256 0.000 0.850 131 V CB 0.036 31.906 31.823 0.079 0.000 1.005 131 V HN 0.578 nan 8.190 nan 0.000 0.426 132 F N 2.990 123.150 119.950 0.350 0.000 2.675 132 F HA 0.964 5.490 4.527 -0.001 0.000 0.324 132 F C -0.432 175.433 175.800 0.108 0.000 1.106 132 F CA -1.543 56.605 58.000 0.246 0.000 0.970 132 F CB 1.807 40.862 39.000 0.091 0.000 1.385 132 F HN 0.512 nan 8.300 nan 0.000 0.489 133 R N 0.404 120.842 120.500 -0.102 0.000 2.707 133 R HA 0.814 5.153 4.340 -0.001 0.000 0.272 133 R C -1.009 175.143 176.300 -0.247 0.000 1.011 133 R CA -0.766 55.038 56.100 -0.494 0.000 0.893 133 R CB 1.617 30.999 30.300 -1.531 0.000 1.233 133 R HN 1.095 nan 8.270 nan 0.000 0.464 134 G N 0.621 109.290 108.800 -0.218 0.000 2.736 134 G HA2 0.195 4.154 3.960 -0.001 0.000 0.229 134 G HA3 0.195 4.154 3.960 -0.001 0.000 0.229 134 G C 0.008 174.787 174.900 -0.202 0.000 1.380 134 G CA -0.538 44.483 45.100 -0.132 0.000 1.040 134 G HN 0.723 nan 8.290 nan 0.000 0.568 135 E N -0.085 120.023 120.200 -0.154 0.000 2.047 135 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 135 E C 2.172 178.630 176.600 -0.237 0.000 0.987 135 E CA 1.063 57.365 56.400 -0.164 0.000 0.799 135 E CB 0.047 29.677 29.700 -0.116 0.000 0.752 135 E HN 0.432 nan 8.360 nan 0.000 0.449 136 E N 0.819 120.854 120.200 -0.274 0.000 1.969 136 E HA -0.082 4.267 4.350 -0.001 0.000 0.204 136 E C 1.101 177.285 176.600 -0.692 0.000 0.982 136 E CA 1.304 57.399 56.400 -0.508 0.000 0.871 136 E CB -0.314 29.143 29.700 -0.404 0.000 0.815 136 E HN 0.367 nan 8.360 nan 0.000 0.527 137 H N -1.978 116.994 119.070 -0.163 0.000 2.896 137 H HA 0.306 4.861 4.556 -0.001 0.000 0.318 137 H C -0.484 174.692 175.328 -0.253 0.000 1.409 137 H CA -0.835 55.117 56.048 -0.159 0.000 1.328 137 H CB 0.219 29.938 29.762 -0.071 0.000 1.940 137 H HN 0.125 nan 8.280 nan 0.000 0.665 138 W N 0.584 121.943 121.300 0.099 0.000 2.449 138 W HA 0.324 4.984 4.660 -0.001 0.000 0.331 138 W C -0.322 176.133 176.519 -0.106 0.000 1.119 138 W CA -0.169 57.174 57.345 -0.004 0.000 1.240 138 W CB 0.783 30.292 29.460 0.081 0.000 1.251 138 W HN 0.445 nan 8.180 nan 0.000 0.576 139 N N 1.595 120.223 118.700 -0.120 0.000 2.235 139 N HA 0.564 5.304 4.740 -0.001 0.000 0.293 139 N C -1.503 173.725 175.510 -0.469 0.000 1.083 139 N CA -0.747 52.062 53.050 -0.401 0.000 0.801 139 N CB 1.729 39.776 38.487 -0.734 0.000 1.559 139 N HN 0.104 nan 8.380 nan 0.000 0.472 140 L N 1.624 122.775 121.223 -0.119 0.000 2.334 140 L HA 0.603 4.943 4.340 -0.001 0.000 0.273 140 L C -0.811 176.118 176.870 0.098 0.000 1.013 140 L CA -0.861 53.953 54.840 -0.044 0.000 0.816 140 L CB 1.494 43.460 42.059 -0.154 0.000 1.278 140 L HN 0.307 nan 8.230 nan 0.000 0.431 141 L N 2.259 123.591 121.223 0.182 0.000 2.356 141 L HA 0.364 4.704 4.340 -0.001 0.000 0.277 141 L C -0.854 176.103 176.870 0.146 0.000 0.996 141 L CA -0.681 54.291 54.840 0.221 0.000 0.822 141 L CB 2.219 44.451 42.059 0.289 0.000 1.256 141 L HN 0.683 nan 8.230 nan 0.000 0.413 142 D N 2.151 122.651 120.400 0.166 0.000 2.478 142 D HA 0.323 4.962 4.640 -0.001 0.000 0.263 142 D C 0.926 177.278 176.300 0.085 0.000 1.153 142 D CA -0.380 53.687 54.000 0.111 0.000 1.038 142 D CB 1.075 41.978 40.800 0.172 0.000 1.120 142 D HN 0.434 nan 8.370 nan 0.000 0.564 143 A N -0.545 122.314 122.820 0.065 0.000 2.076 143 A HA -0.152 4.167 4.320 -0.001 0.000 0.220 143 A C 1.394 179.009 177.584 0.052 0.000 1.160 143 A CA 1.062 53.130 52.037 0.051 0.000 0.653 143 A CB -0.573 18.453 19.000 0.043 0.000 0.801 143 A HN 0.493 nan 8.150 nan 0.000 0.455 144 E N -1.089 119.151 120.200 0.067 0.000 2.444 144 E HA 0.234 4.584 4.350 -0.001 0.000 0.191 144 E C 1.198 177.825 176.600 0.046 0.000 1.041 144 E CA 0.498 56.931 56.400 0.055 0.000 0.883 144 E CB -0.398 29.341 29.700 0.064 0.000 1.024 144 E HN 0.719 nan 8.360 nan 0.000 0.470 145 G N 1.948 110.778 108.800 0.049 0.000 2.168 145 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.263 145 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.263 145 G C 0.365 175.280 174.900 0.025 0.000 0.977 145 G CA 0.722 45.845 45.100 0.039 0.000 0.659 145 G HN 0.398 nan 8.290 nan 0.000 0.533 146 Q N 0.258 120.068 119.800 0.018 0.000 2.293 146 Q HA 0.350 4.689 4.340 -0.001 0.000 0.251 146 Q C 0.073 175.984 176.000 -0.148 0.000 0.930 146 Q CA -0.646 55.114 55.803 -0.072 0.000 0.893 146 Q CB 0.405 29.087 28.738 -0.093 0.000 1.215 146 Q HN 0.328 nan 8.270 nan 0.000 0.425 147 N N 2.412 120.992 118.700 -0.199 0.000 2.456 147 N HA 0.171 4.911 4.740 -0.001 0.000 0.288 147 N C -1.465 173.818 175.510 -0.379 0.000 1.059 147 N CA -0.082 52.874 53.050 -0.156 0.000 0.946 147 N CB 0.746 39.213 38.487 -0.033 0.000 1.150 147 N HN 0.603 nan 8.380 nan 0.000 0.479 148 H N 1.199 120.278 119.070 0.015 0.000 2.589 148 H HA 0.595 5.150 4.556 -0.001 0.000 0.351 148 H C 0.319 175.570 175.328 -0.127 0.000 1.074 148 H CA -0.543 55.545 56.048 0.067 0.000 1.203 148 H CB 1.797 31.674 29.762 0.192 0.000 1.558 148 H HN 0.844 nan 8.280 nan 0.000 0.522 149 G N 2.762 111.303 108.800 -0.431 0.000 2.362 149 G HA2 0.001 3.960 3.960 -0.001 0.000 0.288 149 G HA3 0.001 3.960 3.960 -0.001 0.000 0.288 149 G C -2.916 171.589 174.900 -0.657 0.000 1.305 149 G CA -1.082 43.352 45.100 -1.111 0.000 0.910 149 G HN 0.449 nan 8.290 nan 0.000 0.518 150 P HA 0.674 nan 4.420 nan 0.000 0.274 150 P C -1.411 175.478 177.300 -0.685 0.000 1.231 150 P CA 0.026 62.788 63.100 -0.564 0.000 0.790 150 P CB 0.697 32.024 31.700 -0.621 0.000 0.951 151 F N -0.532 119.459 119.950 0.069 0.000 2.576 151 F HA 0.194 4.720 4.527 -0.001 0.000 0.313 151 F C 1.714 177.645 175.800 0.220 0.000 1.078 151 F CA -0.664 57.418 58.000 0.137 0.000 0.921 151 F CB 1.618 40.718 39.000 0.166 0.000 1.232 151 F HN 0.309 nan 8.300 nan 0.000 0.459 152 S N 0.350 116.255 115.700 0.343 0.000 2.377 152 S HA 0.084 4.553 4.470 -0.001 0.000 0.223 152 S C 0.284 174.781 174.600 -0.171 0.000 1.030 152 S CA 0.871 59.115 58.200 0.073 0.000 0.970 152 S CB -0.339 62.846 63.200 -0.025 0.000 0.830 152 S HN 0.643 nan 8.310 nan 0.000 0.473 153 H N -1.104 118.194 119.070 0.379 0.000 2.990 153 H HA 0.693 5.249 4.556 -0.001 0.000 0.343 153 H C -1.626 173.624 175.328 -0.131 0.000 1.270 153 H CA -0.786 55.375 56.048 0.188 0.000 1.118 153 H CB 1.749 31.609 29.762 0.163 0.000 1.861 153 H HN 0.069 nan 8.280 nan 0.000 0.544 154 V N 2.431 122.170 119.914 -0.291 0.000 2.638 154 V HA 0.237 4.356 4.120 -0.001 0.000 0.306 154 V C -0.683 175.285 176.094 -0.209 0.000 1.052 154 V CA -0.731 61.354 62.300 -0.358 0.000 0.885 154 V CB 2.170 33.591 31.823 -0.670 0.000 0.999 154 V HN 0.405 nan 8.190 nan 0.000 0.424 155 I N 5.568 126.041 120.570 -0.162 0.000 2.354 155 I HA 0.408 4.577 4.170 -0.001 0.000 0.286 155 I C -0.067 175.981 176.117 -0.114 0.000 1.007 155 I CA -1.228 60.005 61.300 -0.111 0.000 1.167 155 I CB 1.323 39.245 38.000 -0.131 0.000 1.320 155 I HN 0.331 nan 8.210 nan 0.000 0.458 156 I N 5.635 126.148 120.570 -0.095 0.000 2.379 156 I HA 0.279 4.448 4.170 -0.001 0.000 0.290 156 I C 0.845 176.948 176.117 -0.024 0.000 1.063 156 I CA -0.100 61.162 61.300 -0.063 0.000 1.351 156 I CB 0.800 38.775 38.000 -0.043 0.000 1.410 156 I HN 0.648 nan 8.210 nan 0.000 0.505 157 A N 5.328 128.140 122.820 -0.012 0.000 3.105 157 A HA 0.489 4.809 4.320 -0.001 0.000 0.297 157 A C 0.439 178.061 177.584 0.063 0.000 0.977 157 A CA -0.400 51.639 52.037 0.004 0.000 1.020 157 A CB 0.041 19.017 19.000 -0.040 0.000 1.098 157 A HN 0.723 nan 8.150 nan 0.000 0.497 158 T N -2.956 111.671 114.554 0.121 0.000 2.910 158 T HA 0.756 5.105 4.350 -0.001 0.000 0.287 158 T C -3.250 171.583 174.700 0.223 0.000 1.050 158 T CA -2.424 59.753 62.100 0.129 0.000 1.011 158 T CB 1.310 70.211 68.868 0.056 0.000 1.195 158 T HN -0.012 nan 8.240 nan 0.000 0.540 159 P HA 0.285 nan 4.420 nan 0.000 0.268 159 P C 0.812 177.900 177.300 -0.352 0.000 1.205 159 P CA -0.022 63.059 63.100 -0.032 0.000 0.771 159 P CB 0.278 31.943 31.700 -0.059 0.000 0.858 160 A N 6.647 128.891 122.820 -0.961 0.000 1.894 160 A HA -0.212 4.107 4.320 -0.001 0.000 0.220 160 A C -0.434 176.770 177.584 -0.633 0.000 1.237 160 A CA 2.281 53.627 52.037 -1.152 0.000 0.660 160 A CB -2.601 15.383 19.000 -1.694 0.000 0.835 160 A HN 0.509 nan 8.150 nan 0.000 0.461 161 P HA -0.173 nan 4.420 nan 0.000 0.216 161 P C 1.370 178.441 177.300 -0.383 0.000 1.150 161 P CA 1.667 64.458 63.100 -0.515 0.000 0.843 161 P CB -0.141 31.097 31.700 -0.770 0.000 0.787 162 Q N -1.121 118.448 119.800 -0.385 0.000 2.311 162 Q HA 0.036 4.375 4.340 -0.001 0.000 0.203 162 Q C 2.144 178.064 176.000 -0.132 0.000 0.954 162 Q CA 1.093 56.778 55.803 -0.197 0.000 0.885 162 Q CB -0.476 28.187 28.738 -0.125 0.000 0.963 162 Q HN 0.189 nan 8.270 nan 0.000 0.471 163 A N 0.407 123.136 122.820 -0.152 0.000 1.968 163 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 163 A C 2.208 179.737 177.584 -0.092 0.000 1.169 163 A CA 1.138 53.126 52.037 -0.081 0.000 0.638 163 A CB -0.348 18.640 19.000 -0.020 0.000 0.812 163 A HN 0.196 nan 8.150 nan 0.000 0.446 164 S N 0.110 115.729 115.700 -0.136 0.000 2.380 164 S HA -0.201 4.269 4.470 -0.001 0.000 0.229 164 S C 2.120 176.681 174.600 -0.065 0.000 1.043 164 S CA 2.196 60.331 58.200 -0.108 0.000 1.038 164 S CB -0.620 62.504 63.200 -0.127 0.000 0.872 164 S HN 0.884 nan 8.310 nan 0.000 0.456 165 T N 0.719 115.238 114.554 -0.058 0.000 3.023 165 T HA 0.170 4.519 4.350 -0.001 0.000 0.266 165 T C 1.489 176.183 174.700 -0.010 0.000 1.093 165 T CA 0.516 62.599 62.100 -0.028 0.000 1.129 165 T CB -0.367 68.488 68.868 -0.022 0.000 0.899 165 T HN 0.306 nan 8.240 nan 0.000 0.491 166 L N 0.004 121.213 121.223 -0.024 0.000 2.610 166 L HA 0.314 4.653 4.340 -0.001 0.000 0.232 166 L C 1.348 178.210 176.870 -0.012 0.000 1.149 166 L CA 0.494 55.323 54.840 -0.018 0.000 0.872 166 L CB -0.336 41.694 42.059 -0.047 0.000 0.992 166 L HN 0.266 nan 8.230 nan 0.000 0.447 167 L N -0.711 120.506 121.223 -0.011 0.000 2.965 167 L HA 0.284 4.624 4.340 -0.001 0.000 0.254 167 L C 2.122 179.008 176.870 0.027 0.000 1.220 167 L CA -0.213 54.624 54.840 -0.005 0.000 1.023 167 L CB 0.180 42.217 42.059 -0.036 0.000 1.355 167 L HN 0.068 nan 8.230 nan 0.000 0.545 168 A N 0.562 123.410 122.820 0.048 0.000 2.131 168 A HA -0.127 4.192 4.320 -0.001 0.000 0.220 168 A C 2.382 180.015 177.584 0.082 0.000 1.158 168 A CA 1.673 53.741 52.037 0.052 0.000 0.665 168 A CB -0.191 18.841 19.000 0.053 0.000 0.795 168 A HN 0.435 nan 8.150 nan 0.000 0.460 169 A N -1.226 121.678 122.820 0.141 0.000 2.119 169 A HA 0.482 4.801 4.320 -0.001 0.000 0.216 169 A C 1.267 178.928 177.584 0.128 0.000 1.152 169 A CA 1.159 53.308 52.037 0.186 0.000 0.708 169 A CB -0.311 18.925 19.000 0.393 0.000 0.805 169 A HN 1.264 nan 8.150 nan 0.000 0.460 170 A N -0.418 122.449 122.820 0.078 0.000 3.082 170 A HA 0.607 4.926 4.320 -0.001 0.000 0.328 170 A C -1.695 175.888 177.584 -0.001 0.000 1.089 170 A CA -1.027 51.028 52.037 0.031 0.000 0.802 170 A CB 0.461 19.467 19.000 0.009 0.000 1.138 170 A HN 0.083 nan 8.150 nan 0.000 0.474 171 P HA -0.252 nan 4.420 nan 0.000 0.215 171 P C 1.391 178.677 177.300 -0.023 0.000 1.163 171 P CA 1.519 64.614 63.100 -0.010 0.000 0.894 171 P CB 0.253 31.950 31.700 -0.005 0.000 0.791 172 K N -0.628 119.758 120.400 -0.025 0.000 2.103 172 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 172 K C 2.172 178.739 176.600 -0.055 0.000 1.048 172 K CA 1.105 57.371 56.287 -0.034 0.000 0.930 172 K CB -1.413 31.068 32.500 -0.033 0.000 0.716 172 K HN 0.266 nan 8.250 nan 0.000 0.444 173 L N 0.431 121.614 121.223 -0.066 0.000 2.072 173 L HA -0.100 4.240 4.340 -0.001 0.000 0.205 173 L C 2.305 179.120 176.870 -0.093 0.000 1.079 173 L CA 1.110 55.890 54.840 -0.100 0.000 0.752 173 L CB -0.371 41.624 42.059 -0.106 0.000 0.906 173 L HN 0.126 nan 8.230 nan 0.000 0.436 174 A N -0.958 121.823 122.820 -0.065 0.000 1.908 174 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 174 A C 2.469 180.012 177.584 -0.067 0.000 1.181 174 A CA 2.009 54.008 52.037 -0.064 0.000 0.627 174 A CB -0.905 18.069 19.000 -0.044 0.000 0.818 174 A HN 0.505 nan 8.150 nan 0.000 0.445 175 S N -0.635 115.035 115.700 -0.051 0.000 2.374 175 S HA -0.162 4.308 4.470 -0.001 0.000 0.227 175 S C 1.894 176.474 174.600 -0.033 0.000 1.037 175 S CA 1.949 60.127 58.200 -0.036 0.000 1.024 175 S CB -0.535 62.651 63.200 -0.023 0.000 0.861 175 S HN 0.321 nan 8.310 nan 0.000 0.456 176 V N 1.292 121.174 119.914 -0.052 0.000 2.323 176 V HA -0.087 4.033 4.120 -0.001 0.000 0.244 176 V C 2.532 178.597 176.094 -0.048 0.000 1.041 176 V CA 1.675 63.950 62.300 -0.041 0.000 1.025 176 V CB -0.765 30.973 31.823 -0.141 0.000 0.656 176 V HN 0.447 nan 8.190 nan 0.000 0.451 177 V N 0.736 120.578 119.914 -0.121 0.000 2.332 177 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 177 V C 2.714 178.679 176.094 -0.214 0.000 1.055 177 V CA 2.064 64.256 62.300 -0.180 0.000 1.038 177 V CB -1.285 30.442 31.823 -0.160 0.000 0.651 177 V HN 0.565 nan 8.190 nan 0.000 0.450 178 A N 0.435 123.171 122.820 -0.139 0.000 2.070 178 A HA -0.049 4.270 4.320 -0.001 0.000 0.220 178 A C 2.251 179.786 177.584 -0.082 0.000 1.159 178 A CA 1.649 53.611 52.037 -0.124 0.000 0.656 178 A CB -0.822 18.129 19.000 -0.081 0.000 0.800 178 A HN 0.574 nan 8.150 nan 0.000 0.453 179 G N -1.012 107.775 108.800 -0.022 0.000 2.712 179 G HA2 0.291 4.251 3.960 -0.001 0.000 0.212 179 G HA3 0.291 4.251 3.960 -0.001 0.000 0.212 179 G C 0.400 175.331 174.900 0.052 0.000 1.142 179 G CA 0.364 45.484 45.100 0.034 0.000 0.789 179 G HN 0.245 nan 8.290 nan 0.000 0.535 180 V N 1.285 121.199 119.914 -0.001 0.000 2.439 180 V HA 0.199 4.319 4.120 -0.001 0.000 0.271 180 V C 0.645 176.696 176.094 -0.072 0.000 1.040 180 V CA -0.301 61.997 62.300 -0.003 0.000 1.002 180 V CB 0.951 32.659 31.823 -0.191 0.000 1.000 180 V HN 0.223 nan 8.190 nan 0.000 0.477 184 P HA 0.552 nan 4.420 nan 0.000 0.284 184 P C -0.839 176.483 177.300 0.036 0.000 1.287 184 P CA -0.269 62.822 63.100 -0.016 0.000 0.824 184 P CB 1.558 33.200 31.700 -0.096 0.000 1.180 185 T N 0.053 114.631 114.554 0.040 0.000 3.172 185 T HA 0.220 4.569 4.350 -0.001 0.000 0.320 185 T C -1.592 173.217 174.700 0.181 0.000 1.085 185 T CA -0.139 62.029 62.100 0.113 0.000 1.052 185 T CB 0.399 69.259 68.868 -0.013 0.000 1.107 185 T HN 0.295 nan 8.240 nan 0.000 0.458 186 W N 2.854 124.281 121.300 0.213 0.000 2.338 186 W HA 0.645 5.305 4.660 -0.001 0.000 0.307 186 W C 0.239 176.897 176.519 0.231 0.000 1.167 186 W CA -0.418 57.069 57.345 0.237 0.000 1.208 186 W CB 0.902 30.566 29.460 0.341 0.000 1.228 186 W HN 0.764 nan 8.180 nan 0.000 0.499 187 A N 3.506 126.682 122.820 0.594 0.000 2.350 187 A HA 0.859 5.179 4.320 -0.001 0.000 0.324 187 A C -1.370 176.492 177.584 0.462 0.000 1.118 187 A CA -0.609 51.748 52.037 0.532 0.000 0.783 187 A CB 1.298 20.669 19.000 0.617 0.000 1.236 187 A HN 0.401 nan 8.150 nan 0.000 0.457 188 V N 0.546 120.664 119.914 0.339 0.000 2.876 188 V HA 0.819 4.938 4.120 -0.001 0.000 0.312 188 V C -0.000 176.174 176.094 0.134 0.000 1.085 188 V CA -0.189 62.240 62.300 0.215 0.000 0.945 188 V CB 2.050 33.953 31.823 0.134 0.000 1.017 188 V HN 1.416 nan 8.190 nan 0.000 0.428 189 A N 4.707 127.573 122.820 0.077 0.000 2.356 189 A HA 0.934 5.254 4.320 -0.001 0.000 0.310 189 A C -1.335 176.145 177.584 -0.172 0.000 1.075 189 A CA -0.453 51.575 52.037 -0.015 0.000 0.746 189 A CB 1.098 20.123 19.000 0.042 0.000 1.221 189 A HN 0.729 nan 8.150 nan 0.000 0.443 190 L N 1.471 122.516 121.223 -0.297 0.000 2.362 190 L HA 0.849 5.188 4.340 -0.001 0.000 0.271 190 L C 0.130 176.530 176.870 -0.783 0.000 1.002 190 L CA -0.732 53.764 54.840 -0.575 0.000 0.818 190 L CB 2.303 44.011 42.059 -0.584 0.000 1.298 190 L HN 0.800 nan 8.230 nan 0.000 0.420 191 A N 2.511 124.702 122.820 -1.048 0.000 2.353 191 A HA 0.836 5.156 4.320 -0.001 0.000 0.299 191 A C -1.265 175.892 177.584 -0.710 0.000 1.089 191 A CA -0.313 51.221 52.037 -0.838 0.000 0.736 191 A CB 0.634 19.036 19.000 -0.997 0.000 1.195 191 A HN 0.450 nan 8.150 nan 0.000 0.447 192 F N 0.293 120.223 119.950 -0.033 0.000 2.470 192 F HA 0.498 5.024 4.527 -0.001 0.000 0.329 192 F C 1.386 177.204 175.800 0.029 0.000 1.072 192 F CA -0.652 57.347 58.000 -0.002 0.000 0.989 192 F CB 1.869 40.877 39.000 0.013 0.000 1.193 192 F HN 0.772 nan 8.300 nan 0.000 0.481 193 E N -0.250 120.085 120.200 0.224 0.000 2.299 193 E HA 0.036 4.385 4.350 -0.001 0.000 0.193 193 E C -0.325 176.355 176.600 0.134 0.000 0.998 193 E CA 0.570 57.057 56.400 0.145 0.000 0.851 193 E CB 0.352 30.118 29.700 0.110 0.000 0.795 193 E HN 0.593 nan 8.360 nan 0.000 0.492 194 T N 2.935 117.578 114.554 0.148 0.000 2.809 194 T HA 0.317 4.666 4.350 -0.001 0.000 0.296 194 T C -2.640 172.116 174.700 0.094 0.000 1.015 194 T CA -1.552 60.601 62.100 0.087 0.000 0.954 194 T CB 1.620 70.505 68.868 0.029 0.000 0.950 194 T HN -0.047 nan 8.240 nan 0.000 0.450 195 P HA 0.025 nan 4.420 nan 0.000 0.260 195 P C -0.070 177.268 177.300 0.063 0.000 1.172 195 P CA -0.097 63.088 63.100 0.141 0.000 0.760 195 P CB 0.274 32.042 31.700 0.115 0.000 0.773 196 L N 3.506 124.770 121.223 0.068 0.000 2.525 196 L HA -0.032 4.307 4.340 -0.001 0.000 0.278 196 L C 1.243 178.098 176.870 -0.024 0.000 1.218 196 L CA -0.002 54.774 54.840 -0.106 0.000 0.878 196 L CB 0.051 41.978 42.059 -0.220 0.000 1.127 196 L HN 0.310 nan 8.230 nan 0.000 0.492 197 Q N 3.026 122.776 119.800 -0.083 0.000 3.004 197 Q HA 0.125 4.464 4.340 -0.001 0.000 0.256 197 Q C 0.072 176.048 176.000 -0.040 0.000 1.387 197 Q CA 0.172 55.949 55.803 -0.043 0.000 0.962 197 Q CB -0.102 28.601 28.738 -0.058 0.000 1.676 197 Q HN 0.657 nan 8.270 nan 0.000 0.568 198 T N 0.378 114.938 114.554 0.010 0.000 2.889 198 T HA 0.646 4.995 4.350 -0.001 0.000 0.315 198 T C -2.590 172.157 174.700 0.079 0.000 1.291 198 T CA -1.211 60.893 62.100 0.006 0.000 1.028 198 T CB 1.822 70.657 68.868 -0.056 0.000 1.235 198 T HN 0.191 nan 8.240 nan 0.000 0.491 202 G N 0.107 108.879 108.800 -0.046 0.000 2.632 202 G HA2 0.555 4.514 3.960 -0.001 0.000 0.292 202 G HA3 0.555 4.514 3.960 -0.001 0.000 0.292 202 G C -1.973 172.745 174.900 -0.304 0.000 1.465 202 G CA -0.387 44.546 45.100 -0.279 0.000 0.824 202 G HN 0.024 nan 8.290 nan 0.000 0.509 203 C N 0.873 119.722 119.300 -0.752 0.000 2.947 203 C HA 0.612 5.072 4.460 -0.001 0.000 0.401 203 C C -1.444 173.345 174.990 -0.335 0.000 1.019 203 C CA -1.202 57.619 59.018 -0.328 0.000 1.230 203 C CB -0.502 27.174 27.740 -0.107 0.000 1.644 203 C HN 0.556 nan 8.230 nan 0.000 0.523 204 F N 5.433 125.523 119.950 0.233 0.000 2.424 204 F HA 0.549 5.075 4.527 -0.001 0.000 0.356 204 F C 0.515 176.459 175.800 0.239 0.000 1.110 204 F CA -0.295 57.901 58.000 0.326 0.000 1.161 204 F CB 1.102 40.306 39.000 0.341 0.000 1.115 204 F HN 0.331 nan 8.300 nan 0.000 0.507 205 V N 3.320 123.423 119.914 0.314 0.000 2.495 205 V HA 0.513 4.633 4.120 -0.001 0.000 0.298 205 V C -0.381 175.830 176.094 0.195 0.000 1.031 205 V CA -0.879 61.548 62.300 0.212 0.000 0.871 205 V CB 1.453 33.281 31.823 0.008 0.000 0.988 205 V HN 0.617 nan 8.190 nan 0.000 0.432 206 Q N 0.874 120.797 119.800 0.204 0.000 2.306 206 Q HA 0.491 4.831 4.340 -0.001 0.000 0.269 206 Q C -0.181 175.922 176.000 0.172 0.000 1.053 206 Q CA -0.593 55.284 55.803 0.124 0.000 0.879 206 Q CB 0.904 29.625 28.738 -0.027 0.000 1.344 206 Q HN 0.767 nan 8.270 nan 0.000 0.464 207 D N -0.031 120.443 120.400 0.123 0.000 2.701 207 D HA -0.176 4.464 4.640 -0.001 0.000 0.235 207 D C -0.924 175.453 176.300 0.130 0.000 1.155 207 D CA 1.237 55.317 54.000 0.134 0.000 0.649 207 D CB -0.815 40.076 40.800 0.150 0.000 1.050 207 D HN 0.299 nan 8.370 nan 0.000 0.425 208 S N -1.458 114.286 115.700 0.073 0.000 2.565 208 S HA 0.481 4.951 4.470 -0.001 0.000 0.269 208 S C -2.139 172.438 174.600 -0.038 0.000 1.153 208 S CA -1.132 57.062 58.200 -0.010 0.000 0.835 208 S CB 2.173 65.303 63.200 -0.117 0.000 1.122 208 S HN -0.282 nan 8.310 nan 0.000 0.462 209 P HA 0.077 nan 4.420 nan 0.000 0.218 209 P C -0.149 177.017 177.300 -0.224 0.000 1.149 209 P CA 0.782 63.683 63.100 -0.333 0.000 0.817 209 P CB -0.005 31.119 31.700 -0.960 0.000 0.785 210 L N -0.140 120.967 121.223 -0.192 0.000 2.416 210 L HA 0.049 4.388 4.340 -0.001 0.000 0.272 210 L C 1.383 178.267 176.870 0.023 0.000 1.161 210 L CA 0.274 55.058 54.840 -0.093 0.000 0.845 210 L CB 0.473 42.451 42.059 -0.136 0.000 1.119 210 L HN -0.129 nan 8.230 nan 0.000 0.464 211 D N 1.960 122.437 120.400 0.128 0.000 2.463 211 D HA 0.011 4.650 4.640 -0.001 0.000 0.237 211 D C -0.486 176.003 176.300 0.316 0.000 1.013 211 D CA 0.235 54.368 54.000 0.220 0.000 0.910 211 D CB 0.623 41.578 40.800 0.259 0.000 1.080 211 D HN 0.417 nan 8.370 nan 0.000 0.498 212 W N 1.205 122.557 121.300 0.086 0.000 3.213 212 W HA 0.477 5.136 4.660 -0.001 0.000 0.318 212 W C -2.266 174.234 176.519 -0.031 0.000 1.248 212 W CA -0.904 56.455 57.345 0.024 0.000 1.187 212 W CB 0.959 30.445 29.460 0.043 0.000 1.403 212 W HN -0.154 nan 8.180 nan 0.000 0.556 213 L N 1.685 122.090 121.223 -1.363 0.000 2.466 213 L HA 0.990 5.329 4.340 -0.001 0.000 0.258 213 L C -1.329 174.755 176.870 -1.309 0.000 0.973 213 L CA -1.071 53.152 54.840 -1.029 0.000 0.826 213 L CB 1.214 42.941 42.059 -0.552 0.000 1.372 213 L HN 0.544 nan 8.230 nan 0.000 0.409 214 A N 1.801 124.274 122.820 -0.578 0.000 2.455 214 A HA 0.770 5.089 4.320 -0.001 0.000 0.300 214 A C -0.772 176.597 177.584 -0.359 0.000 1.040 214 A CA -0.719 51.164 52.037 -0.257 0.000 0.697 214 A CB 1.527 20.682 19.000 0.258 0.000 1.265 214 A HN 0.837 nan 8.150 nan 0.000 0.407 215 R N 2.196 122.339 120.500 -0.595 0.000 2.429 215 R HA 0.102 4.441 4.340 -0.001 0.000 0.302 215 R C 0.663 176.687 176.300 -0.459 0.000 1.268 215 R CA -0.012 55.414 56.100 -1.123 0.000 1.090 215 R CB -0.347 29.268 30.300 -1.141 0.000 1.102 215 R HN 0.883 nan 8.270 nan 0.000 0.522 216 N N 2.335 120.795 118.700 -0.400 0.000 2.137 216 N HA -0.252 4.487 4.740 -0.001 0.000 0.190 216 N C 1.567 176.968 175.510 -0.182 0.000 1.017 216 N CA 1.853 54.754 53.050 -0.248 0.000 0.859 216 N CB 0.180 38.557 38.487 -0.183 0.000 1.002 216 N HN 0.606 nan 8.380 nan 0.000 0.428 217 R N -0.184 120.213 120.500 -0.171 0.000 2.189 217 R HA 0.020 4.359 4.340 -0.001 0.000 0.223 217 R C 1.862 178.145 176.300 -0.030 0.000 1.092 217 R CA 1.562 57.613 56.100 -0.082 0.000 0.989 217 R CB -0.665 29.601 30.300 -0.057 0.000 0.876 217 R HN 0.216 nan 8.270 nan 0.000 0.457 218 S N 0.051 115.747 115.700 -0.006 0.000 2.481 218 S HA -0.029 4.440 4.470 -0.001 0.000 0.231 218 S C 0.514 175.263 174.600 0.250 0.000 0.996 218 S CA 0.022 58.300 58.200 0.129 0.000 0.942 218 S CB -0.120 63.192 63.200 0.186 0.000 0.768 218 S HN 0.318 nan 8.310 nan 0.000 0.520 219 K N 3.502 123.954 120.400 0.086 0.000 2.448 219 K HA 0.183 4.502 4.320 -0.001 0.000 0.278 219 K C -2.534 174.082 176.600 0.027 0.000 1.009 219 K CA -1.787 54.447 56.287 -0.088 0.000 0.995 219 K CB 0.142 32.392 32.500 -0.417 0.000 0.917 219 K HN 0.242 nan 8.250 nan 0.000 0.481 220 P HA -0.150 nan 4.420 nan 0.000 0.258 220 P C -0.325 176.999 177.300 0.039 0.000 1.172 220 P CA 0.852 63.997 63.100 0.076 0.000 0.762 220 P CB 0.619 32.379 31.700 0.100 0.000 0.764 221 E N 0.393 120.615 120.200 0.036 0.000 3.763 221 E HA -0.189 4.160 4.350 -0.001 0.000 0.319 221 E C -0.289 176.320 176.600 0.015 0.000 0.804 221 E CA 0.414 56.831 56.400 0.027 0.000 1.196 221 E CB -0.384 29.336 29.700 0.033 0.000 1.607 221 E HN 0.459 nan 8.360 nan 0.000 0.431 222 R N 1.419 121.922 120.500 0.004 0.000 2.441 222 R HA 0.143 4.482 4.340 -0.001 0.000 0.284 222 R C -0.139 176.165 176.300 0.006 0.000 1.070 222 R CA -0.346 55.751 56.100 -0.007 0.000 1.047 222 R CB 0.570 30.849 30.300 -0.034 0.000 1.016 222 R HN 0.141 nan 8.270 nan 0.000 0.477 223 D N 1.052 121.458 120.400 0.011 0.000 2.520 223 D HA -0.142 4.497 4.640 -0.001 0.000 0.243 223 D C -0.383 175.930 176.300 0.021 0.000 1.160 223 D CA 0.456 54.468 54.000 0.020 0.000 0.877 223 D CB 0.369 41.185 40.800 0.027 0.000 1.150 223 D HN 0.352 nan 8.370 nan 0.000 0.494 224 D N 2.569 122.984 120.400 0.026 0.000 2.772 224 D HA 0.229 4.868 4.640 -0.001 0.000 0.273 224 D C 0.161 176.484 176.300 0.039 0.000 1.233 224 D CA -0.319 53.699 54.000 0.029 0.000 0.984 224 D CB 0.226 41.043 40.800 0.028 0.000 1.000 224 D HN 0.266 nan 8.370 nan 0.000 0.514 225 T N 0.200 114.782 114.554 0.046 0.000 3.026 225 T HA 0.220 4.569 4.350 -0.001 0.000 0.245 225 T C -0.039 174.702 174.700 0.067 0.000 1.004 225 T CA -0.013 62.119 62.100 0.053 0.000 1.069 225 T CB 0.546 69.447 68.868 0.054 0.000 1.005 225 T HN 0.082 nan 8.240 nan 0.000 0.472 226 L N 1.740 123.006 121.223 0.072 0.000 2.362 226 L HA 0.547 4.886 4.340 -0.001 0.000 0.271 226 L C -1.108 175.810 176.870 0.080 0.000 1.002 226 L CA -0.992 53.898 54.840 0.084 0.000 0.818 226 L CB 1.889 44.002 42.059 0.090 0.000 1.298 226 L HN -0.054 nan 8.230 nan 0.000 0.420 227 D N 1.272 121.756 120.400 0.140 0.000 2.317 227 D HA 0.443 5.083 4.640 -0.001 0.000 0.252 227 D C -0.743 175.668 176.300 0.184 0.000 1.174 227 D CA 0.249 54.373 54.000 0.207 0.000 0.866 227 D CB 0.721 41.756 40.800 0.391 0.000 1.127 227 D HN 0.564 nan 8.370 nan 0.000 0.467 228 T N 0.939 115.513 114.554 0.033 0.000 2.881 228 T HA 0.604 4.953 4.350 -0.001 0.000 0.290 228 T C -0.790 173.822 174.700 -0.147 0.000 1.000 228 T CA -0.939 61.134 62.100 -0.046 0.000 0.978 228 T CB 0.574 69.376 68.868 -0.111 0.000 0.997 228 T HN 0.233 nan 8.240 nan 0.000 0.443 229 W N 1.765 122.972 121.300 -0.156 0.000 2.689 229 W HA 0.761 5.420 4.660 -0.001 0.000 0.340 229 W C -0.587 175.793 176.519 -0.233 0.000 1.060 229 W CA -1.321 55.916 57.345 -0.180 0.000 1.218 229 W CB 1.356 30.687 29.460 -0.215 0.000 1.410 229 W HN 0.620 nan 8.180 nan 0.000 0.528 230 I N 3.199 123.748 120.570 -0.034 0.000 2.433 230 I HA 0.387 4.556 4.170 -0.001 0.000 0.292 230 I C -0.626 175.436 176.117 -0.092 0.000 1.001 230 I CA -0.840 60.437 61.300 -0.038 0.000 1.119 230 I CB 0.982 38.961 38.000 -0.036 0.000 1.289 230 I HN 0.054 nan 8.210 nan 0.000 0.438 231 L N 6.013 127.234 121.223 -0.002 0.000 2.341 231 L HA 0.500 4.839 4.340 -0.001 0.000 0.278 231 L C -0.584 176.472 176.870 0.309 0.000 1.005 231 L CA -0.566 54.270 54.840 -0.005 0.000 0.818 231 L CB 1.247 43.246 42.059 -0.100 0.000 1.259 231 L HN 0.545 nan 8.230 nan 0.000 0.418 232 H N 2.294 121.449 119.070 0.141 0.000 2.638 232 H HA 0.491 5.046 4.556 -0.001 0.000 0.317 232 H C -0.170 175.268 175.328 0.184 0.000 1.006 232 H CA -0.833 55.358 56.048 0.237 0.000 1.222 232 H CB 1.907 31.875 29.762 0.342 0.000 1.419 232 H HN 0.807 nan 8.280 nan 0.000 0.489 233 A N 3.461 126.443 122.820 0.271 0.000 2.406 233 A HA 0.106 4.425 4.320 -0.001 0.000 0.243 233 A C 0.784 178.522 177.584 0.256 0.000 1.082 233 A CA -0.117 52.044 52.037 0.206 0.000 0.786 233 A CB 0.495 19.712 19.000 0.362 0.000 1.029 233 A HN 0.642 nan 8.150 nan 0.000 0.495 234 T N -0.213 114.484 114.554 0.239 0.000 2.813 234 T HA 0.264 4.613 4.350 -0.001 0.000 0.297 234 T C 1.747 176.611 174.700 0.272 0.000 1.036 234 T CA 0.310 62.552 62.100 0.237 0.000 1.044 234 T CB 0.295 69.291 68.868 0.214 0.000 0.993 234 T HN 1.051 nan 8.240 nan 0.000 0.535 235 S N 2.468 118.290 115.700 0.203 0.000 2.383 235 S HA -0.160 4.310 4.470 -0.001 0.000 0.227 235 S C 1.857 176.564 174.600 0.178 0.000 1.026 235 S CA 0.899 59.204 58.200 0.176 0.000 0.981 235 S CB -0.497 62.776 63.200 0.122 0.000 0.818 235 S HN 0.764 nan 8.310 nan 0.000 0.472 236 Q N 0.703 120.608 119.800 0.175 0.000 2.061 236 Q HA -0.039 4.300 4.340 -0.001 0.000 0.204 236 Q C 1.705 177.810 176.000 0.175 0.000 0.984 236 Q CA 1.695 57.586 55.803 0.147 0.000 0.846 236 Q CB -0.903 27.918 28.738 0.140 0.000 0.902 236 Q HN 0.765 nan 8.270 nan 0.000 0.421 237 W N 1.253 122.602 121.300 0.082 0.000 2.335 237 W HA -0.207 4.452 4.660 -0.001 0.000 0.311 237 W C 2.279 178.868 176.519 0.116 0.000 1.213 237 W CA 2.064 59.455 57.345 0.076 0.000 1.274 237 W CB -0.348 29.157 29.460 0.075 0.000 1.148 237 W HN 0.063 nan 8.180 nan 0.000 0.498 238 S N 0.307 116.266 115.700 0.432 0.000 2.374 238 S HA -0.267 4.203 4.470 -0.001 0.000 0.227 238 S C 1.706 176.392 174.600 0.143 0.000 1.037 238 S CA 1.720 60.170 58.200 0.418 0.000 1.024 238 S CB -0.547 62.884 63.200 0.384 0.000 0.861 238 S HN 0.322 nan 8.310 nan 0.000 0.456 239 R N 0.957 121.502 120.500 0.075 0.000 2.073 239 R HA -0.079 4.260 4.340 -0.001 0.000 0.234 239 R C 2.660 178.922 176.300 -0.062 0.000 1.134 239 R CA 1.532 57.639 56.100 0.011 0.000 0.952 239 R CB -0.288 30.026 30.300 0.025 0.000 0.850 239 R HN 0.511 nan 8.270 nan 0.000 0.433 240 Q N -0.272 119.449 119.800 -0.132 0.000 2.224 240 Q HA -0.044 4.296 4.340 -0.001 0.000 0.203 240 Q C 0.744 176.540 176.000 -0.341 0.000 0.970 240 Q CA 0.878 56.549 55.803 -0.220 0.000 0.865 240 Q CB 0.185 28.773 28.738 -0.250 0.000 0.922 240 Q HN 0.340 nan 8.270 nan 0.000 0.445 241 N N -0.112 118.295 118.700 -0.489 0.000 2.275 241 N HA 0.128 4.867 4.740 -0.001 0.000 0.236 241 N C 0.913 176.371 175.510 -0.088 0.000 1.154 241 N CA -0.008 52.707 53.050 -0.558 0.000 0.866 241 N CB 0.698 38.342 38.487 -1.405 0.000 1.093 241 N HN 0.218 nan 8.380 nan 0.000 0.515 242 L N 1.212 122.467 121.223 0.053 0.000 2.081 242 L HA -0.212 4.128 4.340 -0.001 0.000 0.212 242 L C 1.372 178.367 176.870 0.208 0.000 1.080 242 L CA 1.775 56.727 54.840 0.186 0.000 0.754 242 L CB -0.115 41.950 42.059 0.010 0.000 0.893 242 L HN 0.212 nan 8.230 nan 0.000 0.433 243 D N -0.916 119.530 120.400 0.078 0.000 2.339 243 D HA 0.069 4.708 4.640 -0.001 0.000 0.217 243 D C 0.756 177.090 176.300 0.057 0.000 1.050 243 D CA 0.118 54.155 54.000 0.062 0.000 0.856 243 D CB -0.134 40.667 40.800 0.003 0.000 0.922 243 D HN 0.143 nan 8.370 nan 0.000 0.518 244 A N 0.882 123.713 122.820 0.017 0.000 2.425 244 A HA 0.452 4.772 4.320 -0.001 0.000 0.242 244 A C 0.834 178.399 177.584 -0.031 0.000 1.077 244 A CA -0.194 51.791 52.037 -0.086 0.000 0.781 244 A CB 0.243 19.077 19.000 -0.277 0.000 1.020 244 A HN 0.312 nan 8.150 nan 0.000 0.494 245 S N 1.337 117.012 115.700 -0.043 0.000 2.593 245 S HA 0.231 4.700 4.470 -0.001 0.000 0.269 245 S C 1.114 175.670 174.600 -0.074 0.000 1.334 245 S CA -0.151 58.049 58.200 -0.001 0.000 1.015 245 S CB 0.689 63.895 63.200 0.010 0.000 0.912 245 S HN 0.708 nan 8.310 nan 0.000 0.541 246 R N 1.368 121.882 120.500 0.023 0.000 2.097 246 R HA -0.155 4.184 4.340 -0.001 0.000 0.236 246 R C 2.486 178.769 176.300 -0.029 0.000 1.135 246 R CA 2.144 58.249 56.100 0.009 0.000 0.934 246 R CB -0.588 29.790 30.300 0.131 0.000 0.846 246 R HN 0.951 nan 8.270 nan 0.000 0.431 247 E N 0.804 121.013 120.200 0.015 0.000 2.118 247 E HA -0.279 4.071 4.350 -0.001 0.000 0.195 247 E C 1.879 178.494 176.600 0.026 0.000 0.992 247 E CA 1.275 57.692 56.400 0.028 0.000 0.804 247 E CB -0.333 29.386 29.700 0.032 0.000 0.741 247 E HN 0.508 nan 8.360 nan 0.000 0.458 248 Q N 0.777 120.589 119.800 0.019 0.000 2.050 248 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 248 Q C 2.523 178.638 176.000 0.192 0.000 0.980 248 Q CA 1.683 57.549 55.803 0.106 0.000 0.840 248 Q CB -0.048 28.730 28.738 0.066 0.000 0.898 248 Q HN 0.186 nan 8.270 nan 0.000 0.424 249 V N 1.169 121.056 119.914 -0.045 0.000 2.343 249 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 249 V C 2.116 178.225 176.094 0.024 0.000 1.051 249 V CA 1.537 63.782 62.300 -0.090 0.000 1.036 249 V CB -0.449 30.960 31.823 -0.690 0.000 0.654 249 V HN 0.371 nan 8.190 nan 0.000 0.451 250 I N -0.600 119.983 120.570 0.023 0.000 2.394 250 I HA -0.162 4.007 4.170 -0.001 0.000 0.251 250 I C 2.659 178.836 176.117 0.100 0.000 1.136 250 I CA 1.156 62.501 61.300 0.076 0.000 1.425 250 I CB -0.357 37.692 38.000 0.082 0.000 1.079 250 I HN 0.348 nan 8.210 nan 0.000 0.425 251 E N 0.666 120.900 120.200 0.057 0.000 2.015 251 E HA -0.194 4.155 4.350 -0.001 0.000 0.191 251 E C 2.191 178.725 176.600 -0.111 0.000 0.991 251 E CA 1.389 57.756 56.400 -0.054 0.000 0.802 251 E CB -0.171 29.456 29.700 -0.123 0.000 0.759 251 E HN 0.581 nan 8.360 nan 0.000 0.447 252 H N 0.221 119.295 119.070 0.007 0.000 2.326 252 H HA -0.030 4.526 4.556 -0.001 0.000 0.301 252 H C 2.432 177.678 175.328 -0.136 0.000 1.081 252 H CA 0.971 57.007 56.048 -0.021 0.000 1.334 252 H CB -0.005 29.834 29.762 0.128 0.000 1.385 252 H HN 0.132 nan 8.280 nan 0.000 0.504 253 L N 0.315 121.504 121.223 -0.056 0.000 2.156 253 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 253 L C 2.724 179.626 176.870 0.054 0.000 1.095 253 L CA 0.839 55.598 54.840 -0.136 0.000 0.770 253 L CB -0.515 41.450 42.059 -0.156 0.000 0.914 253 L HN 0.305 nan 8.230 nan 0.000 0.439 254 H N 0.760 119.827 119.070 -0.005 0.000 2.353 254 H HA -0.102 4.454 4.556 -0.001 0.000 0.300 254 H C 1.997 177.343 175.328 0.031 0.000 1.090 254 H CA 1.562 57.652 56.048 0.069 0.000 1.327 254 H CB -0.343 29.447 29.762 0.045 0.000 1.383 254 H HN 0.198 nan 8.280 nan 0.000 0.508 255 G N 0.185 109.013 108.800 0.047 0.000 2.421 255 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 255 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 255 G C 2.017 176.902 174.900 -0.025 0.000 1.171 255 G CA 1.571 46.626 45.100 -0.075 0.000 0.775 255 G HN 0.627 nan 8.290 nan 0.000 0.543 256 A N 0.165 122.968 122.820 -0.029 0.000 1.933 256 A HA 0.058 4.377 4.320 -0.001 0.000 0.218 256 A C 2.149 179.717 177.584 -0.027 0.000 1.175 256 A CA 1.644 53.641 52.037 -0.067 0.000 0.628 256 A CB -0.511 18.402 19.000 -0.145 0.000 0.814 256 A HN 0.370 nan 8.150 nan 0.000 0.444 257 F N 1.149 121.012 119.950 -0.144 0.000 2.031 257 F HA -0.045 4.481 4.527 -0.001 0.000 0.295 257 F C 2.579 178.273 175.800 -0.176 0.000 1.133 257 F CA 1.036 58.926 58.000 -0.183 0.000 1.188 257 F CB -1.088 37.822 39.000 -0.150 0.000 0.974 257 F HN 0.248 nan 8.300 nan 0.000 0.473 258 A N -0.129 122.554 122.820 -0.230 0.000 1.948 258 A HA -0.286 4.033 4.320 -0.001 0.000 0.220 258 A C 2.217 179.658 177.584 -0.238 0.000 1.177 258 A CA 1.877 53.713 52.037 -0.334 0.000 0.636 258 A CB -1.170 17.745 19.000 -0.141 0.000 0.815 258 A HN 0.627 nan 8.150 nan 0.000 0.449 259 E N -0.467 119.646 120.200 -0.145 0.000 2.472 259 E HA -0.084 4.265 4.350 -0.001 0.000 0.200 259 E C 1.322 177.873 176.600 -0.081 0.000 1.046 259 E CA 1.138 57.480 56.400 -0.097 0.000 0.871 259 E CB -0.074 29.588 29.700 -0.063 0.000 0.806 259 E HN 0.678 nan 8.360 nan 0.000 0.533 260 L N -0.996 120.137 121.223 -0.151 0.000 2.781 260 L HA 0.301 4.640 4.340 -0.001 0.000 0.245 260 L C 0.411 177.243 176.870 -0.063 0.000 1.118 260 L CA -0.275 54.500 54.840 -0.108 0.000 0.918 260 L CB 0.108 41.902 42.059 -0.441 0.000 1.246 260 L HN -0.116 nan 8.230 nan 0.000 0.526 261 I N -2.042 118.397 120.570 -0.218 0.000 2.488 261 I HA 0.391 4.560 4.170 -0.001 0.000 0.299 261 I C 0.146 176.153 176.117 -0.183 0.000 0.984 261 I CA -0.232 60.926 61.300 -0.237 0.000 1.250 261 I CB 0.991 38.729 38.000 -0.437 0.000 1.389 261 I HN -0.044 nan 8.210 nan 0.000 0.488 262 D N 2.749 123.068 120.400 -0.135 0.000 2.224 262 D HA -0.037 4.603 4.640 -0.001 0.000 0.205 262 D C 1.070 177.290 176.300 -0.134 0.000 0.965 262 D CA 0.924 54.861 54.000 -0.104 0.000 0.852 262 D CB 0.276 41.035 40.800 -0.068 0.000 0.947 262 D HN 0.811 nan 8.370 nan 0.000 0.494 263 C N -0.454 118.738 119.300 -0.180 0.000 2.480 263 C HA 0.547 5.007 4.460 -0.001 0.000 0.344 263 C C 1.325 176.176 174.990 -0.233 0.000 1.380 263 C CA -0.808 58.098 59.018 -0.187 0.000 2.386 263 C CB 0.757 28.383 27.740 -0.190 0.000 2.210 263 C HN 0.082 nan 8.230 nan 0.000 0.640 267 A N 1.145 124.045 122.820 0.134 0.000 2.354 267 A HA 0.602 4.921 4.320 -0.001 0.000 0.281 267 A C -2.226 175.492 177.584 0.223 0.000 1.174 267 A CA -0.976 51.166 52.037 0.174 0.000 0.828 267 A CB -0.787 18.276 19.000 0.105 0.000 1.099 267 A HN 0.301 nan 8.150 nan 0.000 0.516 268 P HA 0.106 nan 4.420 nan 0.000 0.264 268 P C 1.071 178.377 177.300 0.010 0.000 1.193 268 P CA -0.288 62.813 63.100 0.001 0.000 0.763 268 P CB 0.763 32.347 31.700 -0.193 0.000 0.810 269 V N 3.257 123.163 119.914 -0.014 0.000 2.332 269 V HA -0.111 4.008 4.120 -0.001 0.000 0.248 269 V C 0.881 177.092 176.094 0.196 0.000 1.055 269 V CA 1.841 64.200 62.300 0.098 0.000 1.038 269 V CB -1.137 30.770 31.823 0.139 0.000 0.651 269 V HN 0.693 nan 8.190 nan 0.000 0.450 270 F N -1.939 117.977 119.950 -0.056 0.000 2.741 270 F HA 0.695 5.222 4.527 -0.001 0.000 0.311 270 F C -0.910 174.846 175.800 -0.073 0.000 1.149 270 F CA -0.862 57.113 58.000 -0.042 0.000 0.930 270 F CB 1.288 40.273 39.000 -0.025 0.000 1.312 270 F HN -0.187 nan 8.300 nan 0.000 0.450 271 S N 2.245 118.060 115.700 0.193 0.000 2.572 271 S HA 0.846 5.315 4.470 -0.001 0.000 0.274 271 S C -1.614 173.113 174.600 0.211 0.000 1.150 271 S CA -0.817 57.414 58.200 0.051 0.000 0.944 271 S CB 1.461 64.663 63.200 0.004 0.000 1.071 271 S HN 0.927 nan 8.310 nan 0.000 0.479 272 L N 1.673 123.014 121.223 0.195 0.000 2.319 272 L HA 1.000 5.339 4.340 -0.001 0.000 0.267 272 L C -0.033 176.951 176.870 0.190 0.000 1.011 272 L CA -1.232 53.733 54.840 0.209 0.000 0.818 272 L CB 1.888 44.090 42.059 0.238 0.000 1.316 272 L HN 0.951 nan 8.230 nan 0.000 0.432 273 A N 0.422 123.373 122.820 0.219 0.000 2.475 273 A HA 0.731 5.051 4.320 -0.001 0.000 0.301 273 A C -1.583 176.217 177.584 0.360 0.000 1.059 273 A CA -0.389 51.833 52.037 0.309 0.000 0.710 273 A CB 1.662 20.831 19.000 0.282 0.000 1.288 273 A HN 0.826 nan 8.150 nan 0.000 0.408 274 H N 1.680 120.911 119.070 0.267 0.000 3.042 274 H HA 0.384 4.939 4.556 -0.001 0.000 0.345 274 H C -1.286 173.854 175.328 -0.313 0.000 1.052 274 H CA -0.409 55.596 56.048 -0.071 0.000 1.311 274 H CB 1.404 31.011 29.762 -0.258 0.000 1.810 274 H HN 0.873 nan 8.280 nan 0.000 0.505 275 R N 4.576 124.416 120.500 -1.101 0.000 2.265 275 R HA 0.183 4.522 4.340 -0.001 0.000 0.319 275 R C -1.388 174.363 176.300 -0.914 0.000 1.006 275 R CA -0.654 54.642 56.100 -1.340 0.000 0.880 275 R CB 0.613 29.736 30.300 -1.961 0.000 1.077 275 R HN 0.384 nan 8.270 nan 0.000 0.454 276 W N 6.274 127.322 121.300 -0.419 0.000 2.288 276 W HA 0.294 4.954 4.660 -0.001 0.000 0.325 276 W C 0.905 177.210 176.519 -0.356 0.000 1.019 276 W CA -0.659 56.543 57.345 -0.238 0.000 1.403 276 W CB 0.832 30.240 29.460 -0.087 0.000 1.226 276 W HN 0.556 nan 8.180 nan 0.000 0.391 277 L N 2.123 123.154 121.223 -0.321 0.000 2.012 277 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 277 L C 0.392 176.942 176.870 -0.533 0.000 1.073 277 L CA 1.386 55.877 54.840 -0.581 0.000 0.748 277 L CB -0.164 41.308 42.059 -0.979 0.000 0.891 277 L HN 0.370 nan 8.230 nan 0.000 0.431 278 Y N -1.150 119.179 120.300 0.048 0.000 2.902 278 Y HA 0.396 4.946 4.550 -0.001 0.000 0.353 278 Y C 0.955 176.892 175.900 0.061 0.000 1.116 278 Y CA -0.587 57.533 58.100 0.033 0.000 1.222 278 Y CB -0.256 38.209 38.460 0.008 0.000 1.302 278 Y HN -0.033 nan 8.280 nan 0.000 0.590 279 A N 2.175 125.069 122.820 0.123 0.000 1.825 279 A HA 0.092 4.412 4.320 -0.001 0.000 0.214 279 A C 1.092 178.665 177.584 -0.019 0.000 1.206 279 A CA 1.111 53.150 52.037 0.003 0.000 0.609 279 A CB 0.100 19.065 19.000 -0.058 0.000 0.851 279 A HN 0.534 nan 8.150 nan 0.000 0.445 280 R N -1.459 119.055 120.500 0.023 0.000 2.774 280 R HA 0.470 4.809 4.340 -0.001 0.000 0.272 280 R C -3.142 173.210 176.300 0.086 0.000 1.000 280 R CA -2.229 53.895 56.100 0.039 0.000 0.906 280 R CB 0.886 31.188 30.300 0.004 0.000 1.227 280 R HN 0.078 nan 8.270 nan 0.000 0.468 281 P HA 0.035 nan 4.420 nan 0.000 0.269 281 P C -0.130 177.241 177.300 0.118 0.000 1.209 281 P CA 0.079 63.268 63.100 0.149 0.000 0.776 281 P CB 0.758 32.597 31.700 0.232 0.000 0.876 282 A N 2.648 125.535 122.820 0.112 0.000 1.929 282 A HA 0.212 4.532 4.320 -0.001 0.000 0.216 282 A C 1.248 178.872 177.584 0.067 0.000 1.176 282 A CA 1.795 53.881 52.037 0.083 0.000 0.628 282 A CB -1.006 18.037 19.000 0.072 0.000 0.816 282 A HN 0.627 nan 8.150 nan 0.000 0.444 283 G N -2.382 106.463 108.800 0.076 0.000 3.016 283 G HA2 0.602 4.561 3.960 -0.001 0.000 0.270 283 G HA3 0.602 4.561 3.960 -0.001 0.000 0.270 283 G C -0.481 174.418 174.900 -0.002 0.000 1.352 283 G CA -0.063 45.032 45.100 -0.008 0.000 1.060 283 G HN 0.729 nan 8.290 nan 0.000 0.538 284 A N -1.215 121.530 122.820 -0.126 0.000 2.299 284 A HA 0.859 5.178 4.320 -0.001 0.000 0.332 284 A C -0.820 176.557 177.584 -0.345 0.000 1.131 284 A CA -0.441 51.542 52.037 -0.088 0.000 0.844 284 A CB 1.111 20.069 19.000 -0.071 0.000 1.251 284 A HN 0.777 nan 8.150 nan 0.000 0.486 285 H N -1.122 117.850 119.070 -0.163 0.000 2.949 285 H HA 0.514 5.069 4.556 -0.001 0.000 0.356 285 H C 0.269 175.439 175.328 -0.263 0.000 1.212 285 H CA -0.381 55.469 56.048 -0.330 0.000 1.136 285 H CB 1.746 31.232 29.762 -0.460 0.000 1.869 285 H HN 0.635 nan 8.280 nan 0.000 0.556 286 E N 0.726 120.790 120.200 -0.226 0.000 2.485 286 E HA -0.016 4.333 4.350 -0.001 0.000 0.213 286 E C 0.905 177.515 176.600 0.017 0.000 0.923 286 E CA 0.176 56.512 56.400 -0.107 0.000 1.054 286 E CB 0.222 29.858 29.700 -0.107 0.000 1.077 286 E HN 0.622 nan 8.360 nan 0.000 0.509 287 W N 1.334 122.662 121.300 0.046 0.000 2.290 287 W HA -0.218 4.441 4.660 -0.001 0.000 0.311 287 W C 1.884 178.366 176.519 -0.062 0.000 1.238 287 W CA 2.182 59.520 57.345 -0.012 0.000 1.255 287 W CB -1.252 28.186 29.460 -0.036 0.000 1.145 287 W HN 0.432 nan 8.180 nan 0.000 0.506 288 G N -0.100 108.783 108.800 0.139 0.000 2.900 288 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.223 288 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.223 288 G C 0.289 175.153 174.900 -0.059 0.000 1.293 288 G CA 1.024 46.133 45.100 0.015 0.000 0.792 288 G HN 1.042 nan 8.290 nan 0.000 0.527 289 A N -0.988 121.811 122.820 -0.035 0.000 2.586 289 A HA 0.724 5.043 4.320 -0.001 0.000 0.291 289 A C -1.675 175.830 177.584 -0.132 0.000 1.062 289 A CA -0.291 51.667 52.037 -0.131 0.000 0.666 289 A CB 1.119 20.052 19.000 -0.112 0.000 1.281 289 A HN 1.156 nan 8.150 nan 0.000 0.421 290 L N 1.291 122.393 121.223 -0.202 0.000 2.333 290 L HA 0.930 5.269 4.340 -0.001 0.000 0.269 290 L C 0.489 177.241 176.870 -0.198 0.000 1.010 290 L CA 0.068 54.758 54.840 -0.250 0.000 0.818 290 L CB 1.582 43.448 42.059 -0.322 0.000 1.306 290 L HN 1.382 nan 8.230 nan 0.000 0.430 291 S N 0.128 115.686 115.700 -0.236 0.000 2.615 291 S HA 0.529 4.998 4.470 -0.001 0.000 0.268 291 S C -1.338 173.065 174.600 -0.328 0.000 1.146 291 S CA -0.774 57.223 58.200 -0.338 0.000 0.818 291 S CB 2.326 65.285 63.200 -0.401 0.000 1.111 291 S HN 0.546 nan 8.310 nan 0.000 0.465 292 D N 0.047 120.187 120.400 -0.434 0.000 2.849 292 D HA 0.487 5.126 4.640 -0.001 0.000 0.314 292 D C 1.113 177.158 176.300 -0.425 0.000 1.210 292 D CA 0.071 53.891 54.000 -0.300 0.000 0.756 292 D CB 0.753 41.449 40.800 -0.173 0.000 1.222 292 D HN 0.704 nan 8.370 nan 0.000 0.521 293 A N 0.942 123.414 122.820 -0.580 0.000 2.042 293 A HA -0.241 4.078 4.320 -0.001 0.000 0.222 293 A C 1.847 179.069 177.584 -0.603 0.000 1.167 293 A CA 1.830 53.429 52.037 -0.729 0.000 0.649 293 A CB -0.158 18.464 19.000 -0.630 0.000 0.809 293 A HN 0.430 nan 8.150 nan 0.000 0.457 294 D N -0.577 119.638 120.400 -0.308 0.000 2.084 294 D HA -0.140 4.500 4.640 -0.001 0.000 0.194 294 D C 1.750 178.065 176.300 0.026 0.000 0.990 294 D CA 1.351 55.318 54.000 -0.055 0.000 0.826 294 D CB -0.273 40.532 40.800 0.009 0.000 0.971 294 D HN 0.253 nan 8.370 nan 0.000 0.453 295 L N -0.555 120.678 121.223 0.017 0.000 2.083 295 L HA 0.108 4.447 4.340 -0.001 0.000 0.209 295 L C 1.846 178.959 176.870 0.405 0.000 1.083 295 L CA 2.190 57.123 54.840 0.155 0.000 0.752 295 L CB -0.355 41.802 42.059 0.163 0.000 0.899 295 L HN 0.399 nan 8.230 nan 0.000 0.433 296 G N -1.182 107.791 108.800 0.289 0.000 2.192 296 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.193 296 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.193 296 G C 0.284 175.283 174.900 0.165 0.000 0.999 296 G CA 0.015 45.442 45.100 0.544 0.000 0.659 296 G HN 0.315 nan 8.290 nan 0.000 0.503 297 I N 1.277 121.737 120.570 -0.184 0.000 2.354 297 I HA 0.714 4.883 4.170 -0.001 0.000 0.292 297 I C -0.554 175.288 176.117 -0.459 0.000 0.989 297 I CA -1.345 59.718 61.300 -0.395 0.000 1.188 297 I CB 0.732 38.452 38.000 -0.466 0.000 1.342 297 I HN 0.044 nan 8.210 nan 0.000 0.457 298 Y N 5.235 125.394 120.300 -0.234 0.000 2.524 298 Y HA 0.657 5.207 4.550 -0.001 0.000 0.344 298 Y C -0.399 175.392 175.900 -0.180 0.000 1.012 298 Y CA -0.935 57.050 58.100 -0.191 0.000 1.068 298 Y CB 1.944 40.292 38.460 -0.187 0.000 1.249 298 Y HN 0.115 nan 8.280 nan 0.000 0.468 299 V N 2.315 122.208 119.914 -0.035 0.000 2.588 299 V HA 0.708 4.827 4.120 -0.001 0.000 0.304 299 V C -0.484 175.518 176.094 -0.153 0.000 1.042 299 V CA -0.873 61.389 62.300 -0.064 0.000 0.877 299 V CB 1.429 33.233 31.823 -0.031 0.000 0.996 299 V HN 1.052 nan 8.190 nan 0.000 0.425 300 C N 1.661 120.852 119.300 -0.182 0.000 3.291 300 C HA 1.096 5.555 4.460 -0.001 0.000 0.316 300 C C 0.030 174.787 174.990 -0.387 0.000 1.391 300 C CA -0.196 58.626 59.018 -0.327 0.000 1.394 300 C CB 1.240 28.841 27.740 -0.233 0.000 1.744 300 C HN 1.846 nan 8.230 nan 0.000 0.461 301 G N 0.828 109.323 108.800 -0.508 0.000 2.350 301 G HA2 0.387 4.347 3.960 -0.001 0.000 0.305 301 G HA3 0.387 4.347 3.960 -0.001 0.000 0.305 301 G C -0.143 174.474 174.900 -0.471 0.000 1.479 301 G CA 0.399 45.246 45.100 -0.421 0.000 0.949 301 G HN 1.282 nan 8.290 nan 0.000 0.651 302 D N -0.323 119.964 120.400 -0.188 0.000 2.203 302 D HA -0.176 4.463 4.640 -0.001 0.000 0.199 302 D C 1.950 178.208 176.300 -0.069 0.000 0.997 302 D CA 2.248 56.187 54.000 -0.101 0.000 0.863 302 D CB -0.416 40.378 40.800 -0.010 0.000 0.928 302 D HN 0.765 nan 8.370 nan 0.000 0.458 303 W N 0.224 121.513 121.300 -0.017 0.000 2.961 303 W HA 0.111 4.770 4.660 -0.001 0.000 0.240 303 W C 0.828 177.296 176.519 -0.084 0.000 1.305 303 W CA -0.243 57.077 57.345 -0.042 0.000 1.465 303 W CB -1.338 28.083 29.460 -0.065 0.000 1.135 303 W HN -0.014 nan 8.180 nan 0.000 0.688 304 C N 0.858 119.868 119.300 -0.482 0.000 2.539 304 C HA 0.214 4.673 4.460 -0.001 0.000 0.268 304 C C 1.920 176.880 174.990 -0.050 0.000 1.395 304 C CA 0.482 59.323 59.018 -0.295 0.000 1.757 304 C CB -1.090 26.364 27.740 -0.477 0.000 1.851 304 C HN 0.308 nan 8.230 nan 0.000 0.545 305 L N -1.157 120.038 121.223 -0.046 0.000 2.952 305 L HA 0.225 4.564 4.340 -0.001 0.000 0.222 305 L C 1.921 178.816 176.870 0.041 0.000 1.767 305 L CA 0.494 55.334 54.840 0.001 0.000 2.501 305 L CB -0.579 41.461 42.059 -0.032 0.000 2.346 305 L HN -0.015 nan 8.230 nan 0.000 0.675 306 S N 0.013 115.721 115.700 0.013 0.000 2.461 306 S HA 0.089 4.558 4.470 -0.001 0.000 0.228 306 S C 1.280 175.903 174.600 0.040 0.000 1.005 306 S CA 0.566 58.780 58.200 0.023 0.000 0.942 306 S CB 0.009 63.213 63.200 0.007 0.000 0.776 306 S HN 1.000 nan 8.310 nan 0.000 0.514 307 G N 1.238 110.061 108.800 0.038 0.000 2.212 307 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.255 307 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.255 307 G C -0.084 174.819 174.900 0.006 0.000 1.062 307 G CA 0.040 45.170 45.100 0.051 0.000 0.815 307 G HN 0.664 nan 8.290 nan 0.000 0.497 308 R N -1.601 118.885 120.500 -0.023 0.000 2.867 308 R HA 0.640 4.979 4.340 -0.001 0.000 0.268 308 R C 1.557 177.804 176.300 -0.089 0.000 1.014 308 R CA -0.584 55.491 56.100 -0.041 0.000 0.946 308 R CB 1.122 31.417 30.300 -0.008 0.000 1.208 308 R HN 0.041 nan 8.270 nan 0.000 0.477 309 V N 1.290 121.140 119.914 -0.106 0.000 2.233 309 V HA -0.360 3.760 4.120 -0.001 0.000 0.252 309 V C 2.265 178.182 176.094 -0.296 0.000 1.063 309 V CA 2.539 64.718 62.300 -0.202 0.000 1.032 309 V CB -0.544 31.071 31.823 -0.346 0.000 0.645 309 V HN 0.897 nan 8.190 nan 0.000 0.446 310 E N 0.246 120.142 120.200 -0.507 0.000 2.097 310 E HA -0.214 4.135 4.350 -0.001 0.000 0.196 310 E C 2.247 178.632 176.600 -0.358 0.000 1.000 310 E CA 1.610 57.438 56.400 -0.954 0.000 0.804 310 E CB -0.571 28.566 29.700 -0.938 0.000 0.740 310 E HN 0.589 nan 8.360 nan 0.000 0.454 311 G N 0.748 109.431 108.800 -0.195 0.000 2.446 311 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.217 311 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.217 311 G C 1.694 176.530 174.900 -0.108 0.000 1.168 311 G CA 1.186 46.221 45.100 -0.108 0.000 0.771 311 G HN 0.451 nan 8.290 nan 0.000 0.551 312 A N -0.048 122.710 122.820 -0.105 0.000 1.877 312 A HA -0.091 4.229 4.320 -0.001 0.000 0.216 312 A C 2.184 179.731 177.584 -0.061 0.000 1.186 312 A CA 1.697 53.677 52.037 -0.095 0.000 0.620 312 A CB -0.879 18.081 19.000 -0.068 0.000 0.822 312 A HN 0.559 nan 8.150 nan 0.000 0.443 313 W N 0.625 121.816 121.300 -0.182 0.000 2.335 313 W HA -0.182 4.478 4.660 -0.001 0.000 0.311 313 W C 1.828 178.307 176.519 -0.067 0.000 1.213 313 W CA 2.089 59.385 57.345 -0.080 0.000 1.274 313 W CB -0.292 29.157 29.460 -0.017 0.000 1.148 313 W HN 0.268 nan 8.180 nan 0.000 0.498 314 L N -0.385 120.869 121.223 0.051 0.000 2.093 314 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 314 L C 2.722 179.475 176.870 -0.196 0.000 1.085 314 L CA 1.497 56.303 54.840 -0.057 0.000 0.755 314 L CB -1.224 40.874 42.059 0.065 0.000 0.904 314 L HN -0.062 nan 8.230 nan 0.000 0.435 315 S N -0.067 115.522 115.700 -0.185 0.000 2.399 315 S HA -0.117 4.352 4.470 -0.001 0.000 0.231 315 S C 1.958 176.410 174.600 -0.246 0.000 1.022 315 S CA 1.308 59.382 58.200 -0.211 0.000 0.983 315 S CB -0.296 62.754 63.200 -0.250 0.000 0.803 315 S HN 0.541 nan 8.310 nan 0.000 0.480 316 G N 0.856 109.477 108.800 -0.297 0.000 2.434 316 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.214 316 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.214 316 G C 1.406 176.097 174.900 -0.348 0.000 1.202 316 G CA 0.567 45.480 45.100 -0.311 0.000 0.788 316 G HN 0.447 nan 8.290 nan 0.000 0.539 317 Q N 0.272 119.778 119.800 -0.491 0.000 2.133 317 Q HA -0.187 4.152 4.340 -0.001 0.000 0.208 317 Q C 2.375 178.210 176.000 -0.275 0.000 0.991 317 Q CA 1.809 57.346 55.803 -0.443 0.000 0.867 317 Q CB -0.393 27.988 28.738 -0.594 0.000 0.911 317 Q HN 0.578 nan 8.270 nan 0.000 0.417 318 E N 0.655 120.717 120.200 -0.230 0.000 2.051 318 E HA -0.131 4.219 4.350 -0.001 0.000 0.192 318 E C 1.829 178.341 176.600 -0.146 0.000 0.991 318 E CA 1.591 57.901 56.400 -0.151 0.000 0.799 318 E CB -0.372 29.261 29.700 -0.113 0.000 0.748 318 E HN 0.297 nan 8.360 nan 0.000 0.449 319 A N 0.820 123.538 122.820 -0.170 0.000 1.902 319 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 319 A C 2.462 179.867 177.584 -0.298 0.000 1.181 319 A CA 2.308 54.246 52.037 -0.164 0.000 0.623 319 A CB -1.117 17.790 19.000 -0.156 0.000 0.818 319 A HN 0.402 nan 8.150 nan 0.000 0.443 320 A N -0.353 122.292 122.820 -0.291 0.000 1.858 320 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 320 A C 2.272 179.683 177.584 -0.288 0.000 1.190 320 A CA 1.762 53.607 52.037 -0.320 0.000 0.617 320 A CB -0.611 18.232 19.000 -0.262 0.000 0.827 320 A HN 0.525 nan 8.150 nan 0.000 0.443 321 R N -0.248 120.126 120.500 -0.211 0.000 2.117 321 R HA -0.187 4.153 4.340 -0.001 0.000 0.243 321 R C 2.296 178.519 176.300 -0.129 0.000 1.143 321 R CA 1.876 57.886 56.100 -0.150 0.000 0.968 321 R CB -0.244 29.991 30.300 -0.108 0.000 0.863 321 R HN 0.577 nan 8.270 nan 0.000 0.444 322 R N 0.076 120.502 120.500 -0.124 0.000 2.119 322 R HA -0.044 4.296 4.340 -0.001 0.000 0.222 322 R C 2.428 178.683 176.300 -0.075 0.000 1.088 322 R CA 0.844 56.927 56.100 -0.028 0.000 0.984 322 R CB -0.303 30.059 30.300 0.103 0.000 0.884 322 R HN 0.291 nan 8.270 nan 0.000 0.447 323 L N 1.044 122.017 121.223 -0.417 0.000 2.027 323 L HA -0.159 4.181 4.340 -0.001 0.000 0.206 323 L C 2.122 178.802 176.870 -0.316 0.000 1.074 323 L CA 1.340 55.805 54.840 -0.624 0.000 0.745 323 L CB -0.159 41.319 42.059 -0.967 0.000 0.898 323 L HN 0.181 nan 8.230 nan 0.000 0.433 324 L N -0.120 120.920 121.223 -0.305 0.000 2.012 324 L HA -0.290 4.049 4.340 -0.001 0.000 0.210 324 L C 2.611 179.416 176.870 -0.108 0.000 1.073 324 L CA 1.922 56.617 54.840 -0.242 0.000 0.748 324 L CB -0.714 41.209 42.059 -0.226 0.000 0.891 324 L HN 0.405 nan 8.230 nan 0.000 0.431 325 E N -0.104 120.057 120.200 -0.065 0.000 2.058 325 E HA -0.341 4.009 4.350 -0.001 0.000 0.194 325 E C 2.086 178.704 176.600 0.030 0.000 0.997 325 E CA 1.779 58.174 56.400 -0.008 0.000 0.801 325 E CB -0.146 29.562 29.700 0.013 0.000 0.746 325 E HN 0.551 nan 8.360 nan 0.000 0.450 326 H N -0.078 118.977 119.070 -0.025 0.000 2.545 326 H HA 0.034 4.589 4.556 -0.001 0.000 0.282 326 H C 1.749 177.087 175.328 0.016 0.000 1.020 326 H CA 0.732 56.790 56.048 0.017 0.000 1.243 326 H CB -0.027 29.781 29.762 0.076 0.000 1.377 326 H HN 0.189 nan 8.280 nan 0.000 0.581 327 L N -0.118 121.097 121.223 -0.013 0.000 2.456 327 L HA -0.106 4.233 4.340 -0.001 0.000 0.224 327 L C 1.332 178.179 176.870 -0.039 0.000 1.148 327 L CA 0.545 55.384 54.840 -0.002 0.000 0.825 327 L CB -0.115 41.967 42.059 0.038 0.000 0.937 327 L HN 0.277 nan 8.230 nan 0.000 0.450 328 Q N 0.109 119.861 119.800 -0.080 0.000 2.452 328 Q HA 0.131 4.470 4.340 -0.001 0.000 0.214 328 Q C 0.366 176.292 176.000 -0.123 0.000 0.966 328 Q CA 0.113 55.875 55.803 -0.068 0.000 0.964 328 Q CB -0.273 28.432 28.738 -0.055 0.000 0.992 328 Q HN 0.253 nan 8.270 nan 0.000 0.517 329 L N 0.000 121.105 121.223 -0.196 0.000 2.949 329 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 329 L CA 0.000 54.690 54.840 -0.250 0.000 0.813 329 L CB 0.000 42.014 42.059 -0.075 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502