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 3i1i_1_A DATA FIRST_RESID 2 DATA SEQUENCE QIVKKEKFIL KEYTFENGRT IPVQXGYETY GTLNRERSNV ILICHYFSAT DATA SEQUENCE SHAAGKYTAH DEESGWWDGL IGPGKAIDTN QYFVICTDNL CNVQVKNPHV DATA SEQUENCE ITTGPKSINP KTGDEYAXDF PVFTFLDVAR XQCELIKDXG IARLHAVXGP DATA SEQUENCE SAGGXIAQQW AVHYPHXVER XIGVITNPQN PIITSVNVAQ NAIEAIRLDP DATA SEQUENCE SWKGGKYGEE QPXKGLQLAN RXXFXNAFDE HFYETTYPRN SIEVEPYEKV DATA SEQUENCE SSLTSFEKEI NKLTYRSIEL VDANSWXYTA KAVLLHDIAH GFSSLEEALS DATA SEQUENCE NVEANVLXIP CKQDLLQPSR YNYKXVDLLQ KQGKYAEVYE IESINGHXAG DATA SEQUENCE VFDIHLFEKK VYEFLNRKVS SF 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.029 176.000 0.047 0.000 1.003 2 Q CA 0.000 55.825 55.803 0.038 0.000 1.022 2 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 3 I N 1.520 122.116 120.570 0.043 0.000 2.880 3 I HA -0.000 4.170 4.170 0.000 0.000 0.296 3 I C 0.057 176.224 176.117 0.085 0.000 1.220 3 I CA 0.035 61.366 61.300 0.052 0.000 1.435 3 I CB 0.767 38.796 38.000 0.048 0.000 1.339 3 I HN 0.497 nan 8.210 nan 0.000 0.583 4 V N 7.214 127.192 119.914 0.108 0.000 2.567 4 V HA 0.300 4.420 4.120 0.000 0.000 0.289 4 V C 0.401 176.608 176.094 0.188 0.000 1.049 4 V CA -0.840 61.552 62.300 0.153 0.000 0.969 4 V CB 1.379 33.313 31.823 0.185 0.000 0.995 4 V HN 0.564 nan 8.190 nan 0.000 0.471 5 K N 3.183 123.655 120.400 0.119 0.000 2.235 5 K HA 0.407 4.727 4.320 0.000 0.000 0.266 5 K C -0.500 176.114 176.600 0.023 0.000 0.980 5 K CA -0.892 55.438 56.287 0.071 0.000 0.849 5 K CB 1.361 33.876 32.500 0.024 0.000 1.098 5 K HN 0.565 nan 8.250 nan 0.000 0.445 6 K N 3.016 123.409 120.400 -0.013 0.000 2.298 6 K HA 0.069 4.389 4.320 0.000 0.000 0.280 6 K C -0.364 176.122 176.600 -0.188 0.000 1.032 6 K CA 0.172 56.401 56.287 -0.096 0.000 0.958 6 K CB 0.681 33.089 32.500 -0.154 0.000 0.978 6 K HN 0.432 nan 8.250 nan 0.000 0.472 7 E N 2.758 122.732 120.200 -0.376 0.000 2.334 7 E HA 0.362 4.712 4.350 0.000 0.000 0.256 7 E C -1.005 175.385 176.600 -0.350 0.000 0.958 7 E CA -0.955 55.154 56.400 -0.484 0.000 0.821 7 E CB 1.771 30.859 29.700 -1.020 0.000 1.269 7 E HN 0.459 nan 8.360 nan 0.000 0.413 8 K N 0.853 121.184 120.400 -0.115 0.000 2.482 8 K HA 0.395 4.715 4.320 0.000 0.000 0.251 8 K C -1.830 174.992 176.600 0.370 0.000 0.936 8 K CA -0.535 55.825 56.287 0.122 0.000 0.791 8 K CB 1.225 33.758 32.500 0.055 0.000 1.213 8 K HN 0.348 nan 8.250 nan 0.000 0.428 9 F N 5.165 125.271 119.950 0.260 0.000 2.495 9 F HA 0.586 5.113 4.527 0.000 0.000 0.327 9 F C -1.387 174.467 175.800 0.091 0.000 1.103 9 F CA -0.957 57.154 58.000 0.186 0.000 0.949 9 F CB 0.984 40.065 39.000 0.135 0.000 1.142 9 F HN 0.433 nan 8.300 nan 0.000 0.457 10 I N 5.847 126.022 120.570 -0.658 0.000 2.569 10 I HA 0.477 4.647 4.170 0.000 0.000 0.296 10 I C -1.268 174.392 176.117 -0.763 0.000 1.028 10 I CA -0.450 60.542 61.300 -0.514 0.000 1.082 10 I CB 2.069 39.929 38.000 -0.233 0.000 1.264 10 I HN 0.476 nan 8.210 nan 0.000 0.429 11 L N 5.949 126.916 121.223 -0.426 0.000 2.362 11 L HA 0.479 4.819 4.340 0.000 0.000 0.275 11 L C 0.874 177.692 176.870 -0.086 0.000 0.998 11 L CA -0.661 54.032 54.840 -0.245 0.000 0.820 11 L CB 1.846 43.827 42.059 -0.130 0.000 1.270 11 L HN 0.559 nan 8.230 nan 0.000 0.415 12 K N 0.897 121.266 120.400 -0.053 0.000 2.103 12 K HA 0.030 4.350 4.320 0.000 0.000 0.204 12 K C -0.142 176.474 176.600 0.027 0.000 1.052 12 K CA 0.947 57.227 56.287 -0.011 0.000 0.945 12 K CB 0.290 32.784 32.500 -0.009 0.000 0.722 12 K HN 0.433 nan 8.250 nan 0.000 0.443 13 E N -0.413 119.812 120.200 0.042 0.000 2.278 13 E HA 0.148 4.498 4.350 0.000 0.000 0.272 13 E C -1.809 174.860 176.600 0.115 0.000 0.890 13 E CA -0.678 55.763 56.400 0.069 0.000 0.770 13 E CB 1.568 31.290 29.700 0.038 0.000 1.212 13 E HN -0.003 nan 8.360 nan 0.000 0.415 14 Y N 1.076 121.383 120.300 0.013 0.000 2.376 14 Y HA 0.409 4.959 4.550 0.000 0.000 0.340 14 Y C -0.678 175.240 175.900 0.029 0.000 0.965 14 Y CA -0.462 57.622 58.100 -0.027 0.000 1.078 14 Y CB 1.708 40.098 38.460 -0.117 0.000 1.193 14 Y HN 0.225 nan 8.280 nan 0.000 0.452 15 T N 7.660 121.694 114.554 -0.867 0.000 2.733 15 T HA 0.351 4.701 4.350 0.000 0.000 0.294 15 T C -0.401 173.722 174.700 -0.961 0.000 0.956 15 T CA -0.151 61.578 62.100 -0.618 0.000 0.987 15 T CB -0.324 68.357 68.868 -0.312 0.000 0.920 15 T HN 0.452 nan 8.240 nan 0.000 0.470 16 F N 1.349 120.939 119.950 -0.600 0.000 2.440 16 F HA 0.163 4.690 4.527 0.000 0.000 0.323 16 F C 1.971 177.677 175.800 -0.157 0.000 1.192 16 F CA -0.498 57.351 58.000 -0.251 0.000 1.252 16 F CB 0.599 39.562 39.000 -0.062 0.000 1.214 16 F HN 0.506 nan 8.300 nan 0.000 0.578 17 E N 1.081 121.361 120.200 0.133 0.000 2.209 17 E HA -0.236 4.115 4.350 0.000 0.000 0.196 17 E C 1.468 178.102 176.600 0.057 0.000 0.993 17 E CA 1.477 57.913 56.400 0.059 0.000 0.819 17 E CB -0.223 29.518 29.700 0.069 0.000 0.745 17 E HN 0.565 nan 8.360 nan 0.000 0.477 18 N N -1.286 117.469 118.700 0.090 0.000 2.461 18 N HA 0.062 4.802 4.740 0.000 0.000 0.188 18 N C 1.080 176.593 175.510 0.004 0.000 1.134 18 N CA 0.876 53.948 53.050 0.037 0.000 0.878 18 N CB 0.491 38.991 38.487 0.021 0.000 0.972 18 N HN 0.153 nan 8.380 nan 0.000 0.456 19 G N -0.357 108.446 108.800 0.005 0.000 2.194 19 G HA2 -0.322 3.638 3.960 0.000 0.000 0.236 19 G HA3 -0.322 3.638 3.960 0.000 0.000 0.236 19 G C 0.134 175.010 174.900 -0.038 0.000 0.987 19 G CA 0.019 45.103 45.100 -0.027 0.000 0.635 19 G HN 0.656 nan 8.290 nan 0.000 0.520 20 R N 1.430 121.901 120.500 -0.050 0.000 2.491 20 R HA 0.572 4.912 4.340 0.000 0.000 0.283 20 R C -0.300 175.983 176.300 -0.029 0.000 1.072 20 R CA 0.857 56.894 56.100 -0.106 0.000 1.048 20 R CB 0.400 30.532 30.300 -0.280 0.000 0.983 20 R HN 0.076 nan 8.270 nan 0.000 0.450 21 T N 6.624 121.158 114.554 -0.033 0.000 2.786 21 T HA 0.545 4.895 4.350 0.000 0.000 0.283 21 T C -0.491 174.232 174.700 0.039 0.000 0.992 21 T CA -0.553 61.555 62.100 0.013 0.000 0.954 21 T CB 0.151 69.009 68.868 -0.018 0.000 0.934 21 T HN 0.620 nan 8.240 nan 0.000 0.440 22 I N 0.644 121.287 120.570 0.121 0.000 2.994 22 I HA 0.727 4.897 4.170 0.000 0.000 0.306 22 I C -3.171 173.054 176.117 0.181 0.000 1.195 22 I CA -3.511 57.867 61.300 0.130 0.000 1.001 22 I CB 2.223 40.257 38.000 0.056 0.000 1.244 22 I HN 0.214 nan 8.210 nan 0.000 0.437 23 P HA 0.250 nan 4.420 nan 0.000 0.271 23 P C -0.784 176.611 177.300 0.158 0.000 1.216 23 P CA -0.169 63.009 63.100 0.130 0.000 0.776 23 P CB 0.993 32.752 31.700 0.098 0.000 0.881 24 V N 0.516 120.492 119.914 0.103 0.000 3.007 24 V HA 0.757 4.877 4.120 0.000 0.000 0.311 24 V C -0.670 175.420 176.094 -0.007 0.000 1.120 24 V CA -0.919 61.428 62.300 0.079 0.000 0.980 24 V CB 1.845 33.697 31.823 0.048 0.000 1.033 24 V HN 0.669 nan 8.190 nan 0.000 0.429 28 Y N -1.479 118.868 120.300 0.077 0.000 2.725 28 Y HA 0.858 5.408 4.550 0.000 0.000 0.333 28 Y C -0.846 175.064 175.900 0.017 0.000 1.242 28 Y CA -0.942 57.186 58.100 0.048 0.000 1.059 28 Y CB 1.452 39.920 38.460 0.013 0.000 1.306 28 Y HN 0.933 nan 8.280 nan 0.000 0.454 29 E N 0.182 120.413 120.200 0.052 0.000 2.407 29 E HA 0.607 4.957 4.350 0.000 0.000 0.279 29 E C -1.753 174.644 176.600 -0.339 0.000 1.012 29 E CA -0.939 55.366 56.400 -0.159 0.000 0.800 29 E CB 2.600 32.259 29.700 -0.069 0.000 1.276 29 E HN 0.987 nan 8.360 nan 0.000 0.452 30 T N -0.929 113.328 114.554 -0.495 0.000 2.896 30 T HA 0.691 5.041 4.350 0.000 0.000 0.297 30 T C -1.368 172.897 174.700 -0.725 0.000 1.108 30 T CA -0.609 61.080 62.100 -0.685 0.000 1.004 30 T CB 0.961 69.598 68.868 -0.385 0.000 1.159 30 T HN 0.465 nan 8.240 nan 0.000 0.499 31 Y N -0.261 119.925 120.300 -0.190 0.000 2.553 31 Y HA 0.732 5.282 4.550 0.000 0.000 0.347 31 Y C 0.955 176.853 175.900 -0.003 0.000 1.019 31 Y CA -0.194 57.865 58.100 -0.069 0.000 1.032 31 Y CB 1.693 40.102 38.460 -0.085 0.000 1.284 31 Y HN 1.389 nan 8.280 nan 0.000 0.466 32 G N 0.666 109.610 108.800 0.241 0.000 2.698 32 G HA2 -0.024 3.936 3.960 0.000 0.000 0.233 32 G HA3 -0.024 3.936 3.960 0.000 0.000 0.233 32 G C -0.913 174.210 174.900 0.371 0.000 1.352 32 G CA -0.374 44.872 45.100 0.243 0.000 0.879 32 G HN 0.780 nan 8.290 nan 0.000 0.567 33 T N 0.461 115.195 114.554 0.301 0.000 2.841 33 T HA 0.522 4.872 4.350 0.000 0.000 0.285 33 T C -0.086 174.618 174.700 0.006 0.000 0.991 33 T CA -0.415 61.770 62.100 0.141 0.000 0.966 33 T CB 1.859 70.753 68.868 0.042 0.000 0.962 33 T HN 0.947 nan 8.240 nan 0.000 0.438 34 L N 5.024 126.001 121.223 -0.411 0.000 2.462 34 L HA 0.321 4.661 4.340 0.000 0.000 0.272 34 L C 0.549 177.295 176.870 -0.207 0.000 1.166 34 L CA -0.219 54.327 54.840 -0.489 0.000 0.880 34 L CB 0.037 41.569 42.059 -0.879 0.000 1.142 34 L HN 0.741 nan 8.230 nan 0.000 0.473 35 N N 4.567 123.200 118.700 -0.112 0.000 2.379 35 N HA 0.146 4.886 4.740 0.000 0.000 0.260 35 N C 0.841 176.305 175.510 -0.076 0.000 1.254 35 N CA -0.020 52.983 53.050 -0.078 0.000 0.958 35 N CB 0.289 38.742 38.487 -0.057 0.000 1.208 35 N HN 0.626 nan 8.380 nan 0.000 0.532 36 R N -0.125 120.341 120.500 -0.056 0.000 2.092 36 R HA -0.096 4.244 4.340 0.000 0.000 0.231 36 R C 0.351 176.628 176.300 -0.037 0.000 1.119 36 R CA 1.536 57.608 56.100 -0.048 0.000 0.970 36 R CB -0.641 29.637 30.300 -0.036 0.000 0.864 36 R HN 0.637 nan 8.270 nan 0.000 0.440 37 E N 0.670 120.854 120.200 -0.028 0.000 2.435 37 E HA 0.061 4.411 4.350 0.000 0.000 0.195 37 E C 0.036 176.631 176.600 -0.009 0.000 1.029 37 E CA 0.095 56.487 56.400 -0.013 0.000 0.865 37 E CB -0.062 29.636 29.700 -0.004 0.000 0.833 37 E HN 0.277 nan 8.360 nan 0.000 0.510 38 R N -0.089 120.397 120.500 -0.024 0.000 3.525 38 R HA -0.162 4.178 4.340 0.000 0.000 0.276 38 R C 0.291 176.609 176.300 0.029 0.000 1.116 38 R CA 0.769 56.859 56.100 -0.016 0.000 0.745 38 R CB -2.671 27.617 30.300 -0.021 0.000 1.185 38 R HN 0.374 nan 8.270 nan 0.000 0.454 39 S N -0.811 114.911 115.700 0.037 0.000 2.539 39 S HA 0.026 4.496 4.470 0.000 0.000 0.221 39 S C 0.788 175.451 174.600 0.104 0.000 0.987 39 S CA -0.001 58.242 58.200 0.073 0.000 0.929 39 S CB 0.238 63.472 63.200 0.057 0.000 0.832 39 S HN 0.471 nan 8.310 nan 0.000 0.492 40 N N 1.138 119.897 118.700 0.097 0.000 2.401 40 N HA 0.164 4.904 4.740 0.000 0.000 0.264 40 N C -0.690 174.980 175.510 0.267 0.000 1.238 40 N CA -0.359 52.779 53.050 0.148 0.000 0.889 40 N CB 0.237 38.755 38.487 0.051 0.000 1.196 40 N HN 0.201 nan 8.380 nan 0.000 0.511 41 V N 1.394 121.437 119.914 0.214 0.000 2.432 41 V HA 0.409 4.529 4.120 0.000 0.000 0.275 41 V C 0.368 176.504 176.094 0.070 0.000 1.043 41 V CA -0.561 61.854 62.300 0.193 0.000 0.925 41 V CB 1.220 33.147 31.823 0.173 0.000 0.985 41 V HN 0.181 nan 8.190 nan 0.000 0.466 42 I N 5.677 126.244 120.570 -0.005 0.000 2.389 42 I HA 0.369 4.539 4.170 0.000 0.000 0.288 42 I C -0.753 175.296 176.117 -0.113 0.000 0.999 42 I CA -0.698 60.550 61.300 -0.086 0.000 1.129 42 I CB 1.855 39.776 38.000 -0.131 0.000 1.288 42 I HN 0.418 nan 8.210 nan 0.000 0.444 43 L N 8.293 129.414 121.223 -0.169 0.000 2.275 43 L HA 0.532 4.872 4.340 0.000 0.000 0.288 43 L C -0.668 176.147 176.870 -0.092 0.000 1.046 43 L CA -0.098 54.629 54.840 -0.190 0.000 0.805 43 L CB 0.747 42.576 42.059 -0.384 0.000 1.193 43 L HN 0.311 nan 8.230 nan 0.000 0.426 44 I N 4.619 125.193 120.570 0.007 0.000 2.377 44 I HA 0.328 4.498 4.170 0.000 0.000 0.293 44 I C -0.432 175.772 176.117 0.146 0.000 0.987 44 I CA -0.326 61.053 61.300 0.133 0.000 1.185 44 I CB 1.213 39.332 38.000 0.200 0.000 1.341 44 I HN 0.591 nan 8.210 nan 0.000 0.455 45 C N 5.502 124.891 119.300 0.147 0.000 2.382 45 C HA 0.518 4.978 4.460 0.000 0.000 0.327 45 C C 0.324 175.378 174.990 0.107 0.000 1.250 45 C CA -0.572 58.501 59.018 0.091 0.000 1.707 45 C CB 0.766 28.508 27.740 0.003 0.000 2.272 45 C HN 0.880 nan 8.230 nan 0.000 0.506 46 H N 0.630 119.713 119.070 0.020 0.000 2.488 46 H HA 0.613 5.169 4.556 0.000 0.000 0.347 46 H C -0.467 174.589 175.328 -0.453 0.000 1.174 46 H CA -0.454 55.422 56.048 -0.285 0.000 1.307 46 H CB 0.314 29.963 29.762 -0.188 0.000 1.517 46 H HN 0.697 nan 8.280 nan 0.000 0.554 47 Y N 0.458 120.483 120.300 -0.459 0.000 2.418 47 Y HA 0.205 4.755 4.550 0.000 0.000 0.327 47 Y C 1.360 177.216 175.900 -0.074 0.000 1.309 47 Y CA -1.356 56.535 58.100 -0.348 0.000 1.423 47 Y CB -0.003 38.179 38.460 -0.464 0.000 1.423 47 Y HN 0.661 nan 8.280 nan 0.000 0.532 48 F N 1.474 121.430 119.950 0.010 0.000 2.050 48 F HA -0.376 4.151 4.527 0.000 0.000 0.294 48 F C 2.330 178.062 175.800 -0.113 0.000 1.113 48 F CA 3.448 61.416 58.000 -0.052 0.000 1.225 48 F CB -0.476 38.468 39.000 -0.094 0.000 0.953 48 F HN 0.621 nan 8.300 nan 0.000 0.501 49 S N -0.524 115.300 115.700 0.207 0.000 2.556 49 S HA 0.569 5.039 4.470 0.000 0.000 0.216 49 S C 0.645 175.141 174.600 -0.174 0.000 0.970 49 S CA -0.201 58.061 58.200 0.103 0.000 0.912 49 S CB -0.457 62.930 63.200 0.312 0.000 0.790 49 S HN 0.510 nan 8.310 nan 0.000 0.504 50 A N 2.063 124.529 122.820 -0.590 0.000 2.710 50 A HA 0.834 5.154 4.320 0.000 0.000 0.253 50 A C 0.675 177.679 177.584 -0.967 0.000 1.658 50 A CA 0.105 51.620 52.037 -0.871 0.000 0.851 50 A CB 0.015 17.942 19.000 -1.788 0.000 1.658 50 A HN 0.719 nan 8.150 nan 0.000 0.585 51 T N -4.934 109.050 114.554 -0.950 0.000 2.671 51 T HA 0.404 4.754 4.350 0.000 0.000 0.300 51 T C 0.848 175.486 174.700 -0.104 0.000 1.238 51 T CA 0.423 62.142 62.100 -0.635 0.000 1.020 51 T CB 0.481 69.302 68.868 -0.078 0.000 1.503 51 T HN 1.464 nan 8.240 nan 0.000 0.497 52 S N -0.500 115.310 115.700 0.183 0.000 2.500 52 S HA -0.137 4.333 4.470 0.000 0.000 0.239 52 S C 0.952 175.769 174.600 0.362 0.000 0.989 52 S CA 1.114 59.514 58.200 0.333 0.000 0.951 52 S CB -1.019 62.343 63.200 0.269 0.000 0.759 52 S HN 0.865 nan 8.310 nan 0.000 0.523 53 H N 1.915 121.125 119.070 0.234 0.000 3.195 53 H HA 0.619 5.175 4.556 0.000 0.000 0.241 53 H C 1.186 176.411 175.328 -0.171 0.000 1.823 53 H CA -0.352 55.744 56.048 0.080 0.000 1.466 53 H CB -0.372 29.421 29.762 0.052 0.000 1.819 53 H HN 0.362 nan 8.280 nan 0.000 0.575 54 A N 2.385 124.985 122.820 -0.366 0.000 2.014 54 A HA 0.423 4.743 4.320 0.000 0.000 0.218 54 A C 1.048 178.108 177.584 -0.872 0.000 1.163 54 A CA 0.887 52.259 52.037 -1.108 0.000 0.652 54 A CB 0.155 18.769 19.000 -0.643 0.000 0.808 54 A HN 0.637 nan 8.150 nan 0.000 0.449 55 A N -3.472 118.896 122.820 -0.753 0.000 2.610 55 A HA 0.651 4.971 4.320 0.000 0.000 0.291 55 A C 0.583 177.699 177.584 -0.779 0.000 1.086 55 A CA 0.095 51.621 52.037 -0.852 0.000 0.677 55 A CB -0.100 18.266 19.000 -1.057 0.000 1.278 55 A HN 2.087 nan 8.150 nan 0.000 0.414 56 G N 0.361 108.833 108.800 -0.547 0.000 2.598 56 G HA2 -0.020 3.940 3.960 0.000 0.000 0.244 56 G HA3 -0.020 3.940 3.960 0.000 0.000 0.244 56 G C -0.459 174.320 174.900 -0.202 0.000 1.302 56 G CA 0.327 45.243 45.100 -0.305 0.000 0.903 56 G HN 1.182 nan 8.290 nan 0.000 0.575 57 K N -1.275 119.084 120.400 -0.068 0.000 2.508 57 K HA 0.541 4.861 4.320 0.000 0.000 0.260 57 K C -0.178 176.345 176.600 -0.128 0.000 0.949 57 K CA -0.922 55.329 56.287 -0.060 0.000 0.834 57 K CB 1.877 34.351 32.500 -0.043 0.000 1.365 57 K HN 0.372 nan 8.250 nan 0.000 0.437 58 Y N 0.405 120.640 120.300 -0.108 0.000 2.448 58 Y HA -0.026 4.524 4.550 0.000 0.000 0.289 58 Y C 1.389 177.216 175.900 -0.122 0.000 1.114 58 Y CA 0.408 58.399 58.100 -0.181 0.000 1.235 58 Y CB 0.591 38.799 38.460 -0.419 0.000 1.045 58 Y HN 0.675 nan 8.280 nan 0.000 0.554 59 T N -4.273 110.261 114.554 -0.033 0.000 2.896 59 T HA 0.674 5.024 4.350 0.000 0.000 0.297 59 T C 0.805 175.413 174.700 -0.154 0.000 1.108 59 T CA -0.419 61.594 62.100 -0.144 0.000 1.004 59 T CB 1.732 70.344 68.868 -0.427 0.000 1.159 59 T HN -0.040 nan 8.240 nan 0.000 0.499 60 A N 0.608 123.382 122.820 -0.077 0.000 2.209 60 A HA 0.076 4.396 4.320 0.000 0.000 0.212 60 A C 1.476 179.072 177.584 0.021 0.000 1.158 60 A CA 1.585 53.616 52.037 -0.011 0.000 0.742 60 A CB -1.244 17.778 19.000 0.036 0.000 0.790 60 A HN 1.102 nan 8.150 nan 0.000 0.472 61 H N -2.104 116.999 119.070 0.054 0.000 2.505 61 H HA 0.357 4.913 4.556 0.000 0.000 0.289 61 H C -0.945 174.422 175.328 0.065 0.000 1.052 61 H CA -0.661 55.419 56.048 0.053 0.000 1.156 61 H CB -0.512 29.280 29.762 0.050 0.000 1.507 61 H HN 0.083 nan 8.280 nan 0.000 0.548 62 D N 2.151 122.499 120.400 -0.087 0.000 2.417 62 D HA -0.042 4.598 4.640 0.000 0.000 0.250 62 D C 0.972 177.314 176.300 0.069 0.000 1.166 62 D CA 0.060 54.064 54.000 0.007 0.000 0.881 62 D CB 1.037 41.832 40.800 -0.007 0.000 1.164 62 D HN 0.411 nan 8.370 nan 0.000 0.467 63 E N 2.099 122.361 120.200 0.103 0.000 2.058 63 E HA -0.141 4.209 4.350 0.000 0.000 0.194 63 E C 0.092 176.738 176.600 0.076 0.000 0.997 63 E CA 1.190 57.646 56.400 0.094 0.000 0.801 63 E CB 0.196 29.957 29.700 0.103 0.000 0.746 63 E HN 0.599 nan 8.360 nan 0.000 0.450 64 E N 0.105 120.356 120.200 0.086 0.000 2.281 64 E HA 0.378 4.728 4.350 0.000 0.000 0.262 64 E C -0.723 175.915 176.600 0.063 0.000 0.933 64 E CA -0.483 55.965 56.400 0.081 0.000 0.809 64 E CB 1.978 31.747 29.700 0.115 0.000 1.242 64 E HN -0.135 nan 8.360 nan 0.000 0.418 65 S N -0.308 115.404 115.700 0.021 0.000 2.745 65 S HA 0.558 5.029 4.470 0.000 0.000 0.292 65 S C 0.179 174.696 174.600 -0.138 0.000 1.133 65 S CA -0.808 57.349 58.200 -0.072 0.000 0.998 65 S CB 1.389 64.518 63.200 -0.118 0.000 1.087 65 S HN 0.610 nan 8.310 nan 0.000 0.551 66 G N 0.536 109.042 108.800 -0.490 0.000 2.664 66 G HA2 0.121 4.081 3.960 0.000 0.000 0.242 66 G HA3 0.121 4.081 3.960 0.000 0.000 0.242 66 G C 0.924 175.678 174.900 -0.243 0.000 1.225 66 G CA -0.501 44.227 45.100 -0.621 0.000 0.849 66 G HN 0.912 nan 8.290 nan 0.000 0.581 67 W N -1.268 120.014 121.300 -0.029 0.000 2.525 67 W HA 0.073 4.733 4.660 0.000 0.000 0.259 67 W C -0.038 176.643 176.519 0.269 0.000 1.253 67 W CA -0.377 57.051 57.345 0.138 0.000 1.262 67 W CB -0.059 29.497 29.460 0.160 0.000 1.122 67 W HN 0.433 nan 8.180 nan 0.000 0.607 68 W N 2.413 123.495 121.300 -0.364 0.000 2.357 68 W HA 0.208 4.868 4.660 0.000 0.000 0.386 68 W C 1.222 177.547 176.519 -0.323 0.000 0.889 68 W CA -1.387 55.803 57.345 -0.258 0.000 2.425 68 W CB -0.680 28.523 29.460 -0.429 0.000 1.244 68 W HN -0.122 nan 8.180 nan 0.000 0.646 69 D N -0.670 119.653 120.400 -0.128 0.000 2.149 69 D HA -0.148 4.492 4.640 0.000 0.000 0.198 69 D C 2.464 178.643 176.300 -0.203 0.000 0.990 69 D CA 2.135 55.997 54.000 -0.230 0.000 0.839 69 D CB -0.016 40.661 40.800 -0.205 0.000 0.948 69 D HN 0.185 nan 8.370 nan 0.000 0.460 70 G N -0.235 108.467 108.800 -0.163 0.000 2.470 70 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 70 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 70 G C 1.570 176.284 174.900 -0.311 0.000 1.121 70 G CA 0.351 45.318 45.100 -0.222 0.000 0.766 70 G HN 0.340 nan 8.290 nan 0.000 0.553 71 L N -0.436 120.566 121.223 -0.370 0.000 2.354 71 L HA 0.387 4.727 4.340 0.000 0.000 0.212 71 L C 0.451 177.144 176.870 -0.295 0.000 1.091 71 L CA 0.154 54.737 54.840 -0.428 0.000 0.828 71 L CB 0.213 41.855 42.059 -0.695 0.000 0.973 71 L HN 0.076 nan 8.230 nan 0.000 0.461 72 I N -0.147 120.259 120.570 -0.274 0.000 2.362 72 I HA 0.585 4.755 4.170 0.000 0.000 0.289 72 I C 0.247 176.214 176.117 -0.251 0.000 0.994 72 I CA -0.351 60.803 61.300 -0.245 0.000 1.158 72 I CB 1.465 39.275 38.000 -0.318 0.000 1.315 72 I HN 0.025 nan 8.210 nan 0.000 0.451 73 G N 6.312 115.013 108.800 -0.165 0.000 2.343 73 G HA2 0.160 4.121 3.960 0.000 0.000 0.289 73 G HA3 0.160 4.121 3.960 0.000 0.000 0.289 73 G C -3.358 171.497 174.900 -0.074 0.000 1.295 73 G CA -0.918 44.097 45.100 -0.140 0.000 0.869 73 G HN 0.221 nan 8.290 nan 0.000 0.522 74 P HA 0.330 nan 4.420 nan 0.000 0.262 74 P C 1.041 178.313 177.300 -0.046 0.000 1.199 74 P CA 2.060 65.136 63.100 -0.040 0.000 0.763 74 P CB 0.750 32.428 31.700 -0.037 0.000 0.790 75 G N 2.262 111.040 108.800 -0.037 0.000 2.189 75 G HA2 -0.298 3.662 3.960 0.000 0.000 0.267 75 G HA3 -0.298 3.662 3.960 0.000 0.000 0.267 75 G C 0.298 175.155 174.900 -0.071 0.000 0.975 75 G CA 0.204 45.273 45.100 -0.051 0.000 0.644 75 G HN 0.501 nan 8.290 nan 0.000 0.537 76 K N -0.575 119.787 120.400 -0.062 0.000 2.399 76 K HA 0.728 5.048 4.320 0.000 0.000 0.247 76 K C 1.895 178.470 176.600 -0.043 0.000 1.036 76 K CA -0.283 55.952 56.287 -0.088 0.000 0.977 76 K CB 0.520 32.948 32.500 -0.120 0.000 1.272 76 K HN 0.255 nan 8.250 nan 0.000 0.501 77 A N 0.794 123.570 122.820 -0.074 0.000 1.940 77 A HA -0.069 4.251 4.320 0.000 0.000 0.219 77 A C 1.012 178.670 177.584 0.123 0.000 1.176 77 A CA 1.310 53.364 52.037 0.028 0.000 0.631 77 A CB -0.502 18.447 19.000 -0.085 0.000 0.814 77 A HN 0.531 nan 8.150 nan 0.000 0.446 78 I N 1.018 121.597 120.570 0.015 0.000 2.377 78 I HA 0.134 4.304 4.170 0.000 0.000 0.282 78 I C -0.902 175.281 176.117 0.110 0.000 1.091 78 I CA -0.540 60.792 61.300 0.054 0.000 1.207 78 I CB 0.763 38.731 38.000 -0.054 0.000 1.429 78 I HN 0.033 nan 8.210 nan 0.000 0.491 79 D N 4.365 124.908 120.400 0.238 0.000 2.352 79 D HA 0.030 4.670 4.640 0.000 0.000 0.245 79 D C 1.500 177.874 176.300 0.122 0.000 1.224 79 D CA -0.103 53.980 54.000 0.137 0.000 0.879 79 D CB 1.183 42.058 40.800 0.125 0.000 1.057 79 D HN 0.570 nan 8.370 nan 0.000 0.491 80 T N 0.789 115.382 114.554 0.066 0.000 3.113 80 T HA -0.087 4.263 4.350 0.000 0.000 0.263 80 T C 1.167 175.892 174.700 0.042 0.000 1.143 80 T CA 0.262 62.408 62.100 0.076 0.000 1.090 80 T CB -0.043 68.859 68.868 0.055 0.000 0.922 80 T HN 0.223 nan 8.240 nan 0.000 0.521 81 N N 1.044 119.744 118.700 0.000 0.000 2.512 81 N HA 0.012 4.752 4.740 0.000 0.000 0.183 81 N C 1.648 177.110 175.510 -0.079 0.000 1.073 81 N CA 0.632 53.666 53.050 -0.026 0.000 0.911 81 N CB 0.050 38.517 38.487 -0.034 0.000 0.964 81 N HN 0.650 nan 8.380 nan 0.000 0.447 82 Q N -1.310 118.404 119.800 -0.144 0.000 2.404 82 Q HA 0.129 4.469 4.340 0.000 0.000 0.262 82 Q C -0.564 175.159 176.000 -0.462 0.000 0.846 82 Q CA 0.053 55.637 55.803 -0.365 0.000 0.978 82 Q CB 0.659 29.049 28.738 -0.580 0.000 1.156 82 Q HN 0.115 nan 8.270 nan 0.000 0.548 83 Y N -0.765 119.535 120.300 0.000 0.000 2.487 83 Y HA 0.374 4.924 4.550 0.000 0.000 0.337 83 Y C -0.897 175.077 175.900 0.122 0.000 1.076 83 Y CA -1.435 56.675 58.100 0.017 0.000 1.115 83 Y CB 1.168 39.617 38.460 -0.019 0.000 1.235 83 Y HN -0.004 nan 8.280 nan 0.000 0.468 84 F N 2.978 123.024 119.950 0.159 0.000 2.371 84 F HA 0.618 5.145 4.527 0.000 0.000 0.363 84 F C -0.974 174.885 175.800 0.098 0.000 1.122 84 F CA -1.140 56.919 58.000 0.098 0.000 1.129 84 F CB 0.253 39.283 39.000 0.050 0.000 1.173 84 F HN 0.145 nan 8.300 nan 0.000 0.489 85 V N 7.917 127.639 119.914 -0.321 0.000 2.435 85 V HA 0.457 4.577 4.120 0.000 0.000 0.290 85 V C 0.111 175.927 176.094 -0.463 0.000 1.030 85 V CA -0.721 61.451 62.300 -0.214 0.000 0.881 85 V CB 1.534 33.421 31.823 0.107 0.000 0.983 85 V HN 0.585 nan 8.190 nan 0.000 0.445 86 I N 3.759 124.128 120.570 -0.336 0.000 2.646 86 I HA 0.664 4.834 4.170 0.000 0.000 0.299 86 I C -0.578 175.469 176.117 -0.117 0.000 1.036 86 I CA -0.430 60.688 61.300 -0.302 0.000 1.074 86 I CB 2.084 39.931 38.000 -0.254 0.000 1.258 86 I HN 0.651 nan 8.210 nan 0.000 0.430 87 C N 3.745 123.014 119.300 -0.051 0.000 2.880 87 C HA 0.806 5.266 4.460 0.000 0.000 0.320 87 C C -0.165 174.921 174.990 0.160 0.000 1.176 87 C CA -0.049 59.022 59.018 0.088 0.000 1.390 87 C CB 1.427 29.260 27.740 0.155 0.000 1.846 87 C HN 0.954 nan 8.230 nan 0.000 0.478 88 T N 1.231 115.905 114.554 0.200 0.000 2.916 88 T HA 0.591 4.941 4.350 0.000 0.000 0.292 88 T C -1.046 173.833 174.700 0.299 0.000 1.055 88 T CA -0.496 61.740 62.100 0.227 0.000 1.009 88 T CB 1.482 70.430 68.868 0.133 0.000 1.118 88 T HN 0.639 nan 8.240 nan 0.000 0.497 89 D N 2.425 122.986 120.400 0.268 0.000 2.351 89 D HA 0.270 4.910 4.640 0.000 0.000 0.251 89 D C 0.049 176.462 176.300 0.188 0.000 1.137 89 D CA -0.171 54.009 54.000 0.299 0.000 0.879 89 D CB 0.630 41.539 40.800 0.182 0.000 1.181 89 D HN 0.423 nan 8.370 nan 0.000 0.448 90 N N 1.199 120.012 118.700 0.188 0.000 2.482 90 N HA 0.130 4.870 4.740 0.000 0.000 0.260 90 N C 0.429 175.873 175.510 -0.109 0.000 1.236 90 N CA -0.335 52.688 53.050 -0.045 0.000 0.938 90 N CB 0.663 39.044 38.487 -0.177 0.000 1.128 90 N HN 0.322 nan 8.380 nan 0.000 0.448 91 L N 0.744 121.800 121.223 -0.278 0.000 2.554 91 L HA -0.148 4.192 4.340 0.000 0.000 0.293 91 L C 0.771 177.254 176.870 -0.644 0.000 1.252 91 L CA 0.012 54.549 54.840 -0.505 0.000 0.862 91 L CB -0.045 41.540 42.059 -0.790 0.000 1.113 91 L HN 0.734 nan 8.230 nan 0.000 0.510 92 C N 1.652 120.627 119.300 -0.543 0.000 4.268 92 C HA -0.189 4.271 4.460 0.000 0.000 0.299 92 C C 1.113 175.986 174.990 -0.194 0.000 1.429 92 C CA 0.023 58.796 59.018 -0.409 0.000 2.018 92 C CB -2.959 24.592 27.740 -0.314 0.000 1.277 92 C HN 0.947 nan 8.230 nan 0.000 0.767 93 N N 0.399 119.016 118.700 -0.139 0.000 2.357 93 N HA 0.115 4.855 4.740 0.000 0.000 0.257 93 N C 1.255 176.746 175.510 -0.031 0.000 1.250 93 N CA 1.043 54.065 53.050 -0.045 0.000 0.862 93 N CB 1.025 39.515 38.487 0.004 0.000 1.066 93 N HN 0.714 nan 8.380 nan 0.000 0.468 94 V N 1.996 121.901 119.914 -0.015 0.000 2.548 94 V HA -0.080 4.040 4.120 0.000 0.000 0.249 94 V C 1.216 177.378 176.094 0.115 0.000 1.055 94 V CA 1.232 63.583 62.300 0.084 0.000 1.065 94 V CB -0.457 31.462 31.823 0.161 0.000 0.681 94 V HN 0.613 nan 8.190 nan 0.000 0.462 95 Q N 0.298 120.141 119.800 0.072 0.000 2.945 95 Q HA 0.244 4.584 4.340 0.000 0.000 0.323 95 Q C 1.382 177.412 176.000 0.051 0.000 1.188 95 Q CA 0.051 55.898 55.803 0.073 0.000 0.929 95 Q CB 0.795 29.566 28.738 0.055 0.000 1.531 95 Q HN 0.545 nan 8.270 nan 0.000 0.444 96 V N 0.705 120.650 119.914 0.053 0.000 2.809 96 V HA -0.222 3.898 4.120 0.000 0.000 0.256 96 V C 1.653 177.763 176.094 0.027 0.000 1.080 96 V CA 1.680 63.998 62.300 0.029 0.000 1.102 96 V CB -0.020 31.818 31.823 0.026 0.000 0.705 96 V HN 0.477 nan 8.190 nan 0.000 0.475 97 K N 0.292 120.716 120.400 0.039 0.000 2.366 97 K HA -0.018 4.302 4.320 0.000 0.000 0.198 97 K C 0.917 177.526 176.600 0.013 0.000 1.044 97 K CA 0.062 56.366 56.287 0.027 0.000 0.973 97 K CB -0.228 32.294 32.500 0.037 0.000 0.767 97 K HN 0.387 nan 8.250 nan 0.000 0.475 98 N N 2.749 121.464 118.700 0.025 0.000 2.440 98 N HA -0.027 4.713 4.740 0.000 0.000 0.265 98 N C -1.701 173.791 175.510 -0.031 0.000 1.239 98 N CA -1.489 51.573 53.050 0.020 0.000 0.909 98 N CB 1.034 39.562 38.487 0.067 0.000 1.066 98 N HN -0.062 nan 8.380 nan 0.000 0.474 99 P HA -0.052 nan 4.420 nan 0.000 0.233 99 P C 0.352 177.487 177.300 -0.275 0.000 1.167 99 P CA 0.971 63.954 63.100 -0.195 0.000 0.770 99 P CB 0.162 31.707 31.700 -0.258 0.000 0.837 100 H N -0.681 118.305 119.070 -0.140 0.000 2.556 100 H HA 0.142 4.698 4.556 0.000 0.000 0.268 100 H C 0.457 175.700 175.328 -0.141 0.000 0.996 100 H CA 0.207 56.108 56.048 -0.246 0.000 1.157 100 H CB 0.076 29.606 29.762 -0.386 0.000 1.355 100 H HN 0.018 nan 8.280 nan 0.000 0.597 101 V N 2.191 122.119 119.914 0.024 0.000 2.439 101 V HA 0.214 4.334 4.120 0.000 0.000 0.282 101 V C 0.292 176.394 176.094 0.013 0.000 1.039 101 V CA -0.407 61.913 62.300 0.033 0.000 0.913 101 V CB 1.863 33.704 31.823 0.030 0.000 0.983 101 V HN 0.061 nan 8.190 nan 0.000 0.460 102 I N 4.434 125.022 120.570 0.031 0.000 2.411 102 I HA 0.536 4.706 4.170 0.000 0.000 0.284 102 I C -0.071 176.067 176.117 0.035 0.000 1.012 102 I CA 0.147 61.463 61.300 0.026 0.000 1.119 102 I CB 1.947 39.967 38.000 0.033 0.000 1.261 102 I HN 0.636 nan 8.210 nan 0.000 0.448 103 T N 3.257 117.816 114.554 0.008 0.000 2.841 103 T HA 0.574 4.924 4.350 0.000 0.000 0.296 103 T C -0.943 173.736 174.700 -0.035 0.000 1.166 103 T CA -0.310 61.778 62.100 -0.021 0.000 1.007 103 T CB 1.932 70.767 68.868 -0.055 0.000 1.253 103 T HN 0.453 nan 8.240 nan 0.000 0.511 104 T N 1.521 116.037 114.554 -0.063 0.000 2.824 104 T HA 0.781 5.131 4.350 0.000 0.000 0.282 104 T C -0.020 174.484 174.700 -0.326 0.000 0.993 104 T CA -0.369 61.702 62.100 -0.047 0.000 0.967 104 T CB 1.312 70.255 68.868 0.124 0.000 0.960 104 T HN 0.987 nan 8.240 nan 0.000 0.441 105 G N 2.522 110.965 108.800 -0.595 0.000 2.490 105 G HA2 0.496 4.456 3.960 0.000 0.000 0.308 105 G HA3 0.496 4.456 3.960 0.000 0.000 0.308 105 G C -2.555 171.755 174.900 -0.983 0.000 1.286 105 G CA -0.922 43.373 45.100 -1.342 0.000 0.825 105 G HN 0.317 nan 8.290 nan 0.000 0.479 106 P HA 0.032 nan 4.420 nan 0.000 0.222 106 P C 1.491 178.759 177.300 -0.053 0.000 1.147 106 P CA 0.880 63.821 63.100 -0.265 0.000 0.790 106 P CB 0.276 31.897 31.700 -0.131 0.000 0.780 107 K N -0.522 119.831 120.400 -0.078 0.000 2.432 107 K HA 0.133 4.453 4.320 0.000 0.000 0.196 107 K C 0.728 177.336 176.600 0.014 0.000 1.038 107 K CA 0.403 56.678 56.287 -0.019 0.000 0.986 107 K CB -0.437 32.059 32.500 -0.008 0.000 0.782 107 K HN 0.149 nan 8.250 nan 0.000 0.485 108 S N 1.432 117.168 115.700 0.060 0.000 2.585 108 S HA 0.157 4.627 4.470 0.000 0.000 0.273 108 S C 0.510 175.190 174.600 0.134 0.000 1.339 108 S CA -0.463 57.818 58.200 0.135 0.000 1.028 108 S CB 0.765 64.097 63.200 0.219 0.000 0.906 108 S HN 0.019 nan 8.310 nan 0.000 0.528 109 I N 3.291 123.882 120.570 0.036 0.000 2.471 109 I HA 0.112 4.282 4.170 0.000 0.000 0.286 109 I C 0.669 176.642 176.117 -0.239 0.000 1.079 109 I CA -0.394 60.850 61.300 -0.093 0.000 1.398 109 I CB -0.218 37.744 38.000 -0.063 0.000 1.403 109 I HN 0.538 nan 8.210 nan 0.000 0.530 110 N N 9.769 128.118 118.700 -0.585 0.000 2.442 110 N HA 0.144 4.884 4.740 0.000 0.000 0.265 110 N C -1.828 173.513 175.510 -0.281 0.000 1.138 110 N CA -1.657 50.932 53.050 -0.768 0.000 0.956 110 N CB 1.329 39.250 38.487 -0.943 0.000 1.067 110 N HN 0.253 nan 8.380 nan 0.000 0.474 111 P HA -0.040 nan 4.420 nan 0.000 0.222 111 P C 0.620 177.882 177.300 -0.064 0.000 1.153 111 P CA 1.166 64.228 63.100 -0.064 0.000 0.798 111 P CB 0.370 32.064 31.700 -0.010 0.000 0.796 112 K N -0.619 119.739 120.400 -0.069 0.000 2.283 112 K HA -0.045 4.275 4.320 0.000 0.000 0.202 112 K C 1.715 178.274 176.600 -0.069 0.000 1.048 112 K CA 1.865 58.119 56.287 -0.055 0.000 0.948 112 K CB -0.318 32.157 32.500 -0.041 0.000 0.742 112 K HN 0.311 nan 8.250 nan 0.000 0.458 113 T N -5.335 109.157 114.554 -0.103 0.000 2.958 113 T HA 0.211 4.561 4.350 0.000 0.000 0.256 113 T C 1.382 176.026 174.700 -0.093 0.000 0.983 113 T CA 0.521 62.564 62.100 -0.095 0.000 0.924 113 T CB 0.913 69.715 68.868 -0.109 0.000 1.136 113 T HN 0.230 nan 8.240 nan 0.000 0.506 114 G N 1.459 110.194 108.800 -0.108 0.000 2.179 114 G HA2 -0.187 3.773 3.960 0.000 0.000 0.260 114 G HA3 -0.187 3.773 3.960 0.000 0.000 0.260 114 G C -0.326 174.513 174.900 -0.101 0.000 0.977 114 G CA 0.323 45.369 45.100 -0.091 0.000 0.641 114 G HN 0.631 nan 8.290 nan 0.000 0.533 115 D N 0.533 120.855 120.400 -0.129 0.000 2.326 115 D HA 0.457 5.097 4.640 0.000 0.000 0.251 115 D C 0.510 176.708 176.300 -0.171 0.000 1.023 115 D CA -0.561 53.364 54.000 -0.126 0.000 0.966 115 D CB 0.851 41.585 40.800 -0.110 0.000 1.156 115 D HN 0.420 nan 8.370 nan 0.000 0.494 116 E N 0.096 120.222 120.200 -0.124 0.000 2.413 116 E HA -0.041 4.309 4.350 0.000 0.000 0.263 116 E C 0.471 177.022 176.600 -0.081 0.000 1.015 116 E CA 0.134 56.477 56.400 -0.094 0.000 0.916 116 E CB 0.601 30.262 29.700 -0.064 0.000 0.947 116 E HN 0.397 nan 8.360 nan 0.000 0.440 117 Y N 2.247 122.556 120.300 0.015 0.000 2.165 117 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 117 Y C 1.399 177.328 175.900 0.048 0.000 1.155 117 Y CA 1.395 59.532 58.100 0.062 0.000 1.164 117 Y CB -0.446 38.133 38.460 0.198 0.000 0.978 117 Y HN 0.770 nan 8.280 nan 0.000 0.513 121 F N 2.828 122.822 119.950 0.075 0.000 2.563 121 F HA 0.357 4.884 4.527 0.000 0.000 0.363 121 F C -1.848 173.877 175.800 -0.125 0.000 1.123 121 F CA -1.178 56.672 58.000 -0.251 0.000 1.307 121 F CB 0.571 39.207 39.000 -0.607 0.000 1.115 121 F HN -0.136 nan 8.300 nan 0.000 0.592 122 P HA 0.097 nan 4.420 nan 0.000 0.277 122 P C -0.906 176.370 177.300 -0.040 0.000 1.240 122 P CA -0.266 62.514 63.100 -0.532 0.000 0.798 122 P CB 1.022 32.087 31.700 -1.058 0.000 0.979 123 V N 3.577 123.572 119.914 0.134 0.000 2.599 123 V HA 0.027 4.147 4.120 0.000 0.000 0.300 123 V C 0.559 176.818 176.094 0.274 0.000 1.034 123 V CA 0.599 63.045 62.300 0.243 0.000 1.115 123 V CB -1.253 30.605 31.823 0.058 0.000 0.934 123 V HN 0.521 nan 8.190 nan 0.000 0.485 124 F N 3.225 123.314 119.950 0.233 0.000 2.556 124 F HA 0.899 5.426 4.527 0.000 0.000 0.327 124 F C 0.109 175.916 175.800 0.013 0.000 1.059 124 F CA -0.537 57.612 58.000 0.249 0.000 0.953 124 F CB 1.833 41.066 39.000 0.388 0.000 1.227 124 F HN 0.533 nan 8.300 nan 0.000 0.478 125 T N -0.995 113.518 114.554 -0.069 0.000 2.927 125 T HA 0.437 4.787 4.350 0.000 0.000 0.286 125 T C 0.075 174.688 174.700 -0.144 0.000 1.040 125 T CA -0.521 61.394 62.100 -0.308 0.000 1.010 125 T CB 1.066 69.890 68.868 -0.072 0.000 1.177 125 T HN 0.533 nan 8.240 nan 0.000 0.546 126 F N 0.120 120.128 119.950 0.097 0.000 2.604 126 F HA 0.189 4.716 4.527 0.000 0.000 0.298 126 F C 1.933 177.806 175.800 0.122 0.000 1.131 126 F CA -0.175 57.909 58.000 0.140 0.000 1.457 126 F CB -0.661 38.388 39.000 0.082 0.000 1.095 126 F HN 0.374 nan 8.300 nan 0.000 0.574 127 L N 0.152 121.498 121.223 0.205 0.000 2.109 127 L HA -0.124 4.216 4.340 0.000 0.000 0.207 127 L C 1.944 178.847 176.870 0.054 0.000 1.086 127 L CA 1.818 56.701 54.840 0.072 0.000 0.760 127 L CB -0.883 41.148 42.059 -0.047 0.000 0.910 127 L HN -0.034 nan 8.230 nan 0.000 0.437 128 D N -0.609 119.856 120.400 0.108 0.000 2.123 128 D HA -0.177 4.463 4.640 0.000 0.000 0.196 128 D C 2.265 178.537 176.300 -0.047 0.000 0.992 128 D CA 1.742 55.790 54.000 0.080 0.000 0.833 128 D CB -0.057 40.832 40.800 0.148 0.000 0.954 128 D HN 0.310 nan 8.370 nan 0.000 0.455 129 V N 1.578 121.537 119.914 0.075 0.000 2.358 129 V HA -0.218 3.902 4.120 0.000 0.000 0.246 129 V C 2.593 178.710 176.094 0.038 0.000 1.047 129 V CA 1.713 64.043 62.300 0.050 0.000 1.035 129 V CB -0.722 31.222 31.823 0.201 0.000 0.658 129 V HN 0.167 nan 8.190 nan 0.000 0.452 130 A N -0.159 122.696 122.820 0.059 0.000 1.902 130 A HA -0.115 4.205 4.320 0.000 0.000 0.217 130 A C 1.721 179.160 177.584 -0.241 0.000 1.181 130 A CA 0.969 52.949 52.037 -0.096 0.000 0.623 130 A CB -0.314 18.570 19.000 -0.193 0.000 0.818 130 A HN 0.486 nan 8.150 nan 0.000 0.443 134 C N 2.238 121.494 119.300 -0.073 0.000 2.425 134 C HA -0.090 4.370 4.460 0.000 0.000 0.277 134 C C 2.268 177.157 174.990 -0.168 0.000 1.280 134 C CA 1.362 60.248 59.018 -0.220 0.000 1.744 134 C CB -0.404 26.799 27.740 -0.894 0.000 1.989 134 C HN 0.424 nan 8.230 nan 0.000 0.491 135 E N 0.420 120.541 120.200 -0.132 0.000 2.077 135 E HA -0.208 4.142 4.350 0.000 0.000 0.193 135 E C 1.987 178.445 176.600 -0.237 0.000 0.989 135 E CA 1.243 57.615 56.400 -0.046 0.000 0.800 135 E CB -0.723 29.081 29.700 0.173 0.000 0.746 135 E HN 0.651 nan 8.360 nan 0.000 0.452 136 L N 1.398 122.244 121.223 -0.629 0.000 2.017 136 L HA -0.155 4.185 4.340 0.000 0.000 0.208 136 L C 2.163 178.727 176.870 -0.509 0.000 1.073 136 L CA 1.477 55.653 54.840 -1.107 0.000 0.745 136 L CB -0.608 40.665 42.059 -1.310 0.000 0.894 136 L HN 0.005 nan 8.230 nan 0.000 0.432 137 I N 0.011 120.410 120.570 -0.286 0.000 2.163 137 I HA -0.307 3.863 4.170 0.000 0.000 0.243 137 I C 2.519 178.584 176.117 -0.086 0.000 1.085 137 I CA 1.532 62.752 61.300 -0.134 0.000 1.347 137 I CB -1.223 36.773 38.000 -0.007 0.000 1.044 137 I HN 0.395 nan 8.210 nan 0.000 0.408 138 K N 0.276 120.631 120.400 -0.074 0.000 2.026 138 K HA -0.130 4.190 4.320 0.000 0.000 0.208 138 K C 0.691 177.275 176.600 -0.026 0.000 1.048 138 K CA 0.758 57.026 56.287 -0.031 0.000 0.929 138 K CB -0.183 32.308 32.500 -0.016 0.000 0.713 138 K HN 0.324 nan 8.250 nan 0.000 0.439 142 I N 1.441 122.012 120.570 0.002 0.000 2.354 142 I HA 0.530 4.700 4.170 0.000 0.000 0.292 142 I C 1.226 177.362 176.117 0.031 0.000 0.989 142 I CA -0.645 60.665 61.300 0.016 0.000 1.188 142 I CB 2.137 40.151 38.000 0.023 0.000 1.342 142 I HN 0.069 nan 8.210 nan 0.000 0.457 143 A N 6.259 129.105 122.820 0.043 0.000 2.063 143 A HA 0.331 4.651 4.320 0.000 0.000 0.211 143 A C 0.981 178.616 177.584 0.085 0.000 1.177 143 A CA 0.536 52.610 52.037 0.062 0.000 0.759 143 A CB 0.318 19.354 19.000 0.059 0.000 0.857 143 A HN 0.696 nan 8.150 nan 0.000 0.468 144 R N -0.853 119.691 120.500 0.074 0.000 2.698 144 R HA 0.603 4.943 4.340 0.000 0.000 0.275 144 R C -1.757 174.575 176.300 0.053 0.000 1.001 144 R CA -0.552 55.596 56.100 0.081 0.000 0.896 144 R CB 1.696 32.044 30.300 0.081 0.000 1.218 144 R HN 0.219 nan 8.270 nan 0.000 0.462 145 L N 2.381 123.617 121.223 0.022 0.000 2.295 145 L HA 0.299 4.639 4.340 0.000 0.000 0.285 145 L C 1.167 178.045 176.870 0.012 0.000 1.035 145 L CA -0.517 54.307 54.840 -0.027 0.000 0.806 145 L CB 1.470 43.423 42.059 -0.176 0.000 1.214 145 L HN 0.761 nan 8.230 nan 0.000 0.426 146 H N 2.679 121.720 119.070 -0.049 0.000 2.389 146 H HA 0.155 4.711 4.556 0.000 0.000 0.299 146 H C 0.215 175.475 175.328 -0.113 0.000 1.081 146 H CA 1.208 57.219 56.048 -0.062 0.000 1.345 146 H CB 0.455 30.193 29.762 -0.039 0.000 1.393 146 H HN 0.688 nan 8.280 nan 0.000 0.520 147 A N -0.589 122.185 122.820 -0.075 0.000 2.605 147 A HA 0.557 4.877 4.320 0.000 0.000 0.294 147 A C -1.487 176.021 177.584 -0.127 0.000 1.062 147 A CA -0.118 51.856 52.037 -0.104 0.000 0.682 147 A CB 1.015 19.968 19.000 -0.079 0.000 1.278 147 A HN 0.186 nan 8.150 nan 0.000 0.410 151 P HA 0.549 nan 4.420 nan 0.000 0.298 151 P C 0.584 177.720 177.300 -0.273 0.000 1.314 151 P CA 0.428 63.364 63.100 -0.273 0.000 0.854 151 P CB 2.091 33.538 31.700 -0.422 0.000 1.019 152 S N 2.887 118.458 115.700 -0.215 0.000 4.116 152 S HA -0.360 4.110 4.470 0.000 0.000 0.623 152 S C 1.730 176.184 174.600 -0.243 0.000 1.933 152 S CA 1.597 59.713 58.200 -0.140 0.000 4.224 152 S CB -1.960 61.209 63.200 -0.053 0.000 0.208 152 S HN 0.660 nan 8.310 nan 0.000 0.527 153 A N 1.108 123.766 122.820 -0.270 0.000 1.986 153 A HA 0.088 4.408 4.320 0.000 0.000 0.220 153 A C 2.573 179.762 177.584 -0.658 0.000 1.171 153 A CA 2.672 54.333 52.037 -0.627 0.000 0.640 153 A CB -1.689 16.961 19.000 -0.584 0.000 0.811 153 A HN 1.710 nan 8.150 nan 0.000 0.451 154 G N -0.375 108.192 108.800 -0.389 0.000 2.422 154 G HA2 0.194 4.154 3.960 0.000 0.000 0.218 154 G HA3 0.194 4.154 3.960 0.000 0.000 0.218 154 G C 1.002 175.780 174.900 -0.204 0.000 1.146 154 G CA 0.928 45.857 45.100 -0.285 0.000 0.769 154 G HN 0.839 nan 8.290 nan 0.000 0.547 158 A N 0.696 123.617 122.820 0.167 0.000 1.972 158 A HA -0.200 4.120 4.320 0.000 0.000 0.219 158 A C 2.028 179.766 177.584 0.256 0.000 1.169 158 A CA 2.053 54.210 52.037 0.200 0.000 0.635 158 A CB -0.462 18.587 19.000 0.081 0.000 0.810 158 A HN 0.552 nan 8.150 nan 0.000 0.446 159 Q N -1.018 118.903 119.800 0.201 0.000 2.123 159 Q HA -0.138 4.202 4.340 0.000 0.000 0.199 159 Q C 2.254 178.416 176.000 0.271 0.000 0.966 159 Q CA 1.170 57.098 55.803 0.208 0.000 0.845 159 Q CB -0.100 28.754 28.738 0.193 0.000 0.907 159 Q HN 0.608 nan 8.270 nan 0.000 0.439 160 Q N -0.571 119.422 119.800 0.321 0.000 2.124 160 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 160 Q C 1.625 177.827 176.000 0.337 0.000 0.977 160 Q CA 1.158 57.164 55.803 0.338 0.000 0.850 160 Q CB -0.246 28.660 28.738 0.279 0.000 0.901 160 Q HN 0.490 nan 8.270 nan 0.000 0.429 161 W N 1.072 122.521 121.300 0.248 0.000 2.333 161 W HA -0.216 4.444 4.660 0.000 0.000 0.316 161 W C 2.579 179.232 176.519 0.224 0.000 1.215 161 W CA 1.876 59.397 57.345 0.293 0.000 1.278 161 W CB -0.533 29.046 29.460 0.198 0.000 1.154 161 W HN 0.179 nan 8.180 nan 0.000 0.486 162 A N -0.503 122.561 122.820 0.407 0.000 1.933 162 A HA -0.169 4.151 4.320 0.000 0.000 0.218 162 A C 1.986 179.644 177.584 0.124 0.000 1.175 162 A CA 2.185 54.365 52.037 0.239 0.000 0.628 162 A CB -1.110 17.993 19.000 0.171 0.000 0.814 162 A HN 0.119 nan 8.150 nan 0.000 0.444 163 V N -0.742 119.225 119.914 0.089 0.000 2.283 163 V HA -0.176 3.944 4.120 0.000 0.000 0.243 163 V C 2.208 178.163 176.094 -0.232 0.000 1.039 163 V CA 1.891 64.129 62.300 -0.103 0.000 1.016 163 V CB -0.853 30.893 31.823 -0.128 0.000 0.650 163 V HN 0.675 nan 8.190 nan 0.000 0.449 164 H N -2.534 116.482 119.070 -0.091 0.000 2.592 164 H HA 0.151 4.707 4.556 0.000 0.000 0.265 164 H C -0.011 174.928 175.328 -0.649 0.000 0.955 164 H CA 0.504 56.340 56.048 -0.354 0.000 1.175 164 H CB 0.578 30.053 29.762 -0.478 0.000 1.433 164 H HN 0.442 nan 8.280 nan 0.000 0.537 165 Y N 1.090 121.424 120.300 0.055 0.000 2.480 165 Y HA 0.222 4.772 4.550 0.000 0.000 0.356 165 Y C -1.691 174.237 175.900 0.047 0.000 0.922 165 Y CA -2.368 55.749 58.100 0.027 0.000 1.146 165 Y CB 0.899 39.391 38.460 0.053 0.000 1.185 165 Y HN 0.086 nan 8.280 nan 0.000 0.624 166 P HA -0.117 nan 4.420 nan 0.000 0.223 166 P C 0.220 177.571 177.300 0.084 0.000 1.151 166 P CA 1.345 64.453 63.100 0.012 0.000 0.787 166 P CB 0.460 32.108 31.700 -0.087 0.000 0.788 170 E N 2.662 122.852 120.200 -0.017 0.000 2.112 170 E HA 0.133 4.483 4.350 0.000 0.000 0.190 170 E C 0.660 177.190 176.600 -0.116 0.000 0.979 170 E CA 0.729 57.076 56.400 -0.088 0.000 0.814 170 E CB 0.511 30.101 29.700 -0.184 0.000 0.762 170 E HN 0.597 nan 8.360 nan 0.000 0.460 174 G N 5.719 114.491 108.800 -0.046 0.000 2.522 174 G HA2 0.629 4.589 3.960 0.000 0.000 0.318 174 G HA3 0.629 4.589 3.960 0.000 0.000 0.318 174 G C -0.727 174.126 174.900 -0.079 0.000 1.192 174 G CA -0.394 44.685 45.100 -0.035 0.000 0.988 174 G HN 0.268 nan 8.290 nan 0.000 0.480 175 V N 4.620 124.499 119.914 -0.058 0.000 2.481 175 V HA 0.272 4.392 4.120 0.000 0.000 0.286 175 V C 1.162 177.157 176.094 -0.165 0.000 1.042 175 V CA -0.419 61.798 62.300 -0.139 0.000 0.928 175 V CB 1.103 32.897 31.823 -0.047 0.000 0.986 175 V HN 1.143 nan 8.190 nan 0.000 0.462 176 I N 2.120 122.571 120.570 -0.198 0.000 5.071 176 I HA -0.235 3.936 4.170 0.000 0.000 0.126 176 I C -0.121 175.963 176.117 -0.055 0.000 1.290 176 I CA 1.035 62.238 61.300 -0.161 0.000 2.644 176 I CB -1.721 36.063 38.000 -0.361 0.000 2.208 176 I HN 0.754 nan 8.210 nan 0.000 0.322 177 T N 1.303 115.832 114.554 -0.043 0.000 2.696 177 T HA 0.702 5.052 4.350 0.000 0.000 0.291 177 T C -0.899 173.816 174.700 0.024 0.000 1.095 177 T CA -0.673 61.413 62.100 -0.023 0.000 1.026 177 T CB 1.824 70.649 68.868 -0.072 0.000 1.390 177 T HN 0.559 nan 8.240 nan 0.000 0.513 178 N N 0.213 118.950 118.700 0.061 0.000 2.710 178 N HA 0.364 5.104 4.740 0.000 0.000 0.257 178 N C -2.350 173.276 175.510 0.193 0.000 1.327 178 N CA -1.101 52.018 53.050 0.114 0.000 0.861 178 N CB 2.386 40.946 38.487 0.122 0.000 1.532 178 N HN 0.279 nan 8.380 nan 0.000 0.499 179 P HA -0.023 nan 4.420 nan 0.000 0.225 179 P C -0.651 176.617 177.300 -0.053 0.000 1.156 179 P CA 1.243 64.407 63.100 0.106 0.000 0.787 179 P CB 0.886 32.605 31.700 0.032 0.000 0.802 180 Q N -0.407 119.367 119.800 -0.044 0.000 2.271 180 Q HA 0.302 4.642 4.340 0.000 0.000 0.268 180 Q C -0.915 175.070 176.000 -0.025 0.000 1.021 180 Q CA -0.805 54.912 55.803 -0.143 0.000 0.802 180 Q CB 1.466 30.106 28.738 -0.164 0.000 1.282 180 Q HN -0.185 nan 8.270 nan 0.000 0.431 181 N N 2.998 121.738 118.700 0.067 0.000 2.447 181 N HA 0.129 4.869 4.740 0.000 0.000 0.263 181 N C -2.483 173.000 175.510 -0.045 0.000 1.226 181 N CA -0.879 52.218 53.050 0.078 0.000 0.906 181 N CB 0.635 39.191 38.487 0.116 0.000 1.060 181 N HN 0.177 nan 8.380 nan 0.000 0.468 182 P HA -0.036 nan 4.420 nan 0.000 0.267 182 P C 0.870 178.130 177.300 -0.065 0.000 1.200 182 P CA -0.284 62.745 63.100 -0.117 0.000 0.772 182 P CB 0.537 32.219 31.700 -0.031 0.000 0.855 183 I N 2.392 122.919 120.570 -0.071 0.000 2.208 183 I HA -0.209 3.961 4.170 0.000 0.000 0.245 183 I C 2.185 178.290 176.117 -0.020 0.000 1.097 183 I CA 1.546 62.822 61.300 -0.041 0.000 1.363 183 I CB -1.143 36.836 38.000 -0.034 0.000 1.051 183 I HN 0.481 nan 8.210 nan 0.000 0.413 184 I N 0.674 121.241 120.570 -0.006 0.000 2.163 184 I HA -0.350 3.820 4.170 0.000 0.000 0.243 184 I C 2.395 178.506 176.117 -0.010 0.000 1.085 184 I CA 1.701 63.001 61.300 0.000 0.000 1.347 184 I CB -0.034 37.976 38.000 0.016 0.000 1.044 184 I HN 0.200 nan 8.210 nan 0.000 0.408 185 T N -0.018 114.527 114.554 -0.016 0.000 2.857 185 T HA -0.102 4.248 4.350 0.000 0.000 0.266 185 T C 1.962 176.649 174.700 -0.021 0.000 1.048 185 T CA 1.514 63.596 62.100 -0.030 0.000 1.139 185 T CB -0.151 68.690 68.868 -0.045 0.000 0.874 185 T HN 0.365 nan 8.240 nan 0.000 0.455 186 S N 0.951 116.642 115.700 -0.015 0.000 2.382 186 S HA -0.064 4.406 4.470 0.000 0.000 0.228 186 S C 2.244 176.837 174.600 -0.010 0.000 1.027 186 S CA 0.824 59.018 58.200 -0.009 0.000 0.991 186 S CB -0.320 62.870 63.200 -0.017 0.000 0.823 186 S HN 0.310 nan 8.310 nan 0.000 0.469 187 V N 1.742 121.648 119.914 -0.013 0.000 2.426 187 V HA 0.040 4.160 4.120 0.000 0.000 0.242 187 V C 2.146 178.234 176.094 -0.010 0.000 1.036 187 V CA 1.265 63.557 62.300 -0.012 0.000 1.044 187 V CB -0.714 31.102 31.823 -0.013 0.000 0.688 187 V HN 0.329 nan 8.190 nan 0.000 0.462 188 N N 0.002 118.695 118.700 -0.011 0.000 2.270 188 N HA -0.085 4.655 4.740 0.000 0.000 0.181 188 N C 1.360 176.865 175.510 -0.008 0.000 1.016 188 N CA 1.237 54.280 53.050 -0.011 0.000 0.870 188 N CB 0.190 38.669 38.487 -0.013 0.000 0.979 188 N HN 0.315 nan 8.380 nan 0.000 0.431 189 V N -0.988 118.920 119.914 -0.010 0.000 3.307 189 V HA 0.336 4.456 4.120 0.000 0.000 0.244 189 V C 1.771 177.880 176.094 0.026 0.000 1.196 189 V CA 0.983 63.281 62.300 -0.004 0.000 1.132 189 V CB 0.123 31.920 31.823 -0.044 0.000 0.875 189 V HN 0.248 nan 8.190 nan 0.000 0.468 190 A N -0.354 122.481 122.820 0.024 0.000 1.862 190 A HA -0.106 4.214 4.320 0.000 0.000 0.211 190 A C 2.132 179.740 177.584 0.041 0.000 1.220 190 A CA 1.459 53.528 52.037 0.054 0.000 0.616 190 A CB -0.451 18.576 19.000 0.045 0.000 0.878 190 A HN 0.448 nan 8.150 nan 0.000 0.453 191 Q N -0.126 119.680 119.800 0.009 0.000 2.030 191 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 191 Q C 1.748 177.742 176.000 -0.010 0.000 0.986 191 Q CA 2.007 57.804 55.803 -0.009 0.000 0.843 191 Q CB -0.233 28.494 28.738 -0.019 0.000 0.904 191 Q HN 0.589 nan 8.270 nan 0.000 0.420 192 N N 0.368 119.064 118.700 -0.006 0.000 2.149 192 N HA -0.168 4.572 4.740 0.000 0.000 0.188 192 N C 1.498 177.002 175.510 -0.010 0.000 1.019 192 N CA 1.402 54.445 53.050 -0.013 0.000 0.857 192 N CB -0.465 38.016 38.487 -0.010 0.000 0.997 192 N HN 0.392 nan 8.380 nan 0.000 0.426 193 A N 0.982 123.820 122.820 0.030 0.000 1.873 193 A HA -0.021 4.299 4.320 0.000 0.000 0.215 193 A C 2.340 179.940 177.584 0.027 0.000 1.186 193 A CA 0.800 52.873 52.037 0.060 0.000 0.616 193 A CB -0.652 18.486 19.000 0.230 0.000 0.823 193 A HN 0.193 nan 8.150 nan 0.000 0.442 194 I N -0.260 120.334 120.570 0.041 0.000 2.118 194 I HA -0.311 3.859 4.170 0.000 0.000 0.241 194 I C 2.528 178.558 176.117 -0.145 0.000 1.070 194 I CA 1.902 63.179 61.300 -0.038 0.000 1.327 194 I CB -0.467 37.507 38.000 -0.043 0.000 1.034 194 I HN 0.428 nan 8.210 nan 0.000 0.405 195 E N 0.644 120.779 120.200 -0.109 0.000 2.153 195 E HA -0.202 4.148 4.350 0.000 0.000 0.194 195 E C 2.330 178.846 176.600 -0.140 0.000 0.988 195 E CA 1.130 57.452 56.400 -0.129 0.000 0.811 195 E CB -0.165 29.488 29.700 -0.080 0.000 0.746 195 E HN 0.535 nan 8.360 nan 0.000 0.466 196 A N 1.179 123.930 122.820 -0.114 0.000 1.902 196 A HA -0.189 4.131 4.320 0.000 0.000 0.217 196 A C 2.151 179.637 177.584 -0.163 0.000 1.181 196 A CA 1.158 53.127 52.037 -0.114 0.000 0.623 196 A CB -0.576 18.367 19.000 -0.095 0.000 0.818 196 A HN 0.144 nan 8.150 nan 0.000 0.443 197 I N -0.896 119.539 120.570 -0.224 0.000 2.179 197 I HA -0.262 3.908 4.170 0.000 0.000 0.242 197 I C 2.694 178.515 176.117 -0.493 0.000 1.088 197 I CA 1.373 62.483 61.300 -0.317 0.000 1.357 197 I CB -0.382 37.420 38.000 -0.331 0.000 1.051 197 I HN 0.257 nan 8.210 nan 0.000 0.409 198 R N 0.208 120.327 120.500 -0.636 0.000 2.120 198 R HA -0.156 4.184 4.340 0.000 0.000 0.234 198 R C 2.233 178.432 176.300 -0.167 0.000 1.123 198 R CA 1.090 56.774 56.100 -0.693 0.000 0.975 198 R CB -0.393 29.567 30.300 -0.566 0.000 0.866 198 R HN 0.259 nan 8.270 nan 0.000 0.446 199 L N 1.421 122.568 121.223 -0.126 0.000 2.156 199 L HA -0.021 4.319 4.340 0.000 0.000 0.208 199 L C 0.426 177.307 176.870 0.019 0.000 1.095 199 L CA 1.257 56.078 54.840 -0.032 0.000 0.770 199 L CB -0.398 41.634 42.059 -0.045 0.000 0.914 199 L HN -0.038 nan 8.230 nan 0.000 0.439 200 D N 0.271 120.677 120.400 0.009 0.000 2.451 200 D HA -0.012 4.628 4.640 0.000 0.000 0.254 200 D C -1.572 174.812 176.300 0.139 0.000 1.204 200 D CA -1.456 52.575 54.000 0.053 0.000 0.896 200 D CB 1.311 42.127 40.800 0.028 0.000 1.136 200 D HN 0.147 nan 8.370 nan 0.000 0.499 201 P HA -0.085 nan 4.420 nan 0.000 0.222 201 P C 1.213 178.598 177.300 0.142 0.000 1.147 201 P CA 0.587 63.764 63.100 0.128 0.000 0.790 201 P CB 0.253 32.001 31.700 0.079 0.000 0.780 202 S N -1.549 114.227 115.700 0.126 0.000 2.469 202 S HA -0.148 4.322 4.470 0.000 0.000 0.238 202 S C 1.394 176.113 174.600 0.199 0.000 0.998 202 S CA 0.598 58.872 58.200 0.123 0.000 0.957 202 S CB -0.985 62.260 63.200 0.074 0.000 0.764 202 S HN 0.307 nan 8.310 nan 0.000 0.514 203 W N 2.208 123.539 121.300 0.052 0.000 2.374 203 W HA -0.031 4.629 4.660 0.000 0.000 0.288 203 W C 0.456 177.113 176.519 0.231 0.000 1.218 203 W CA 0.689 58.107 57.345 0.123 0.000 1.245 203 W CB -0.365 29.147 29.460 0.087 0.000 1.126 203 W HN 0.084 nan 8.180 nan 0.000 0.545 204 K N -0.009 120.440 120.400 0.082 0.000 3.278 204 K HA -0.196 4.124 4.320 0.000 0.000 0.270 204 K C 0.766 177.137 176.600 -0.380 0.000 0.955 204 K CA 0.614 56.849 56.287 -0.086 0.000 0.723 204 K CB -1.721 30.756 32.500 -0.039 0.000 1.382 204 K HN 0.514 nan 8.250 nan 0.000 0.461 205 G N -1.413 107.008 108.800 -0.633 0.000 2.168 205 G HA2 -0.224 3.736 3.960 0.000 0.000 0.257 205 G HA3 -0.224 3.736 3.960 0.000 0.000 0.257 205 G C 0.898 174.953 174.900 -1.408 0.000 0.997 205 G CA 0.985 45.527 45.100 -0.929 0.000 0.708 205 G HN 1.490 nan 8.290 nan 0.000 0.520 206 G N -1.104 106.531 108.800 -1.942 0.000 2.194 206 G HA2 -0.234 3.727 3.960 0.000 0.000 0.236 206 G HA3 -0.234 3.727 3.960 0.000 0.000 0.236 206 G C 0.571 175.104 174.900 -0.611 0.000 0.987 206 G CA 0.870 45.376 45.100 -0.990 0.000 0.635 206 G HN 1.115 nan 8.290 nan 0.000 0.520 207 K N 0.897 120.987 120.400 -0.517 0.000 3.101 207 K HA 0.333 4.654 4.320 0.000 0.000 0.229 207 K C 1.125 177.530 176.600 -0.325 0.000 1.232 207 K CA -0.019 56.029 56.287 -0.398 0.000 1.210 207 K CB -0.129 32.223 32.500 -0.247 0.000 1.284 207 K HN 0.689 nan 8.250 nan 0.000 0.448 208 Y N -1.103 119.119 120.300 -0.130 0.000 2.546 208 Y HA 0.150 4.700 4.550 0.000 0.000 0.287 208 Y C 1.249 177.136 175.900 -0.022 0.000 1.158 208 Y CA -0.137 57.928 58.100 -0.058 0.000 1.307 208 Y CB -0.442 38.012 38.460 -0.011 0.000 1.036 208 Y HN 0.330 nan 8.280 nan 0.000 0.532 209 G N 1.325 109.957 108.800 -0.279 0.000 2.646 209 G HA2 -0.416 3.545 3.960 0.000 0.000 0.324 209 G HA3 -0.416 3.545 3.960 0.000 0.000 0.324 209 G C 0.995 175.950 174.900 0.092 0.000 1.195 209 G CA 0.996 46.034 45.100 -0.103 0.000 0.976 209 G HN 0.373 nan 8.290 nan 0.000 0.546 210 E N 1.987 122.256 120.200 0.115 0.000 2.452 210 E HA 0.169 4.519 4.350 0.000 0.000 0.197 210 E C 0.956 177.649 176.600 0.155 0.000 1.022 210 E CA 0.376 56.853 56.400 0.128 0.000 0.890 210 E CB 0.361 30.102 29.700 0.068 0.000 0.918 210 E HN 0.701 nan 8.360 nan 0.000 0.496 211 E N 2.197 122.509 120.200 0.187 0.000 1.986 211 E HA 0.088 4.438 4.350 0.000 0.000 0.264 211 E C -0.284 176.377 176.600 0.102 0.000 1.023 211 E CA -0.279 56.200 56.400 0.132 0.000 0.834 211 E CB 0.514 30.276 29.700 0.102 0.000 1.111 211 E HN -0.027 nan 8.360 nan 0.000 0.417 212 Q N 3.251 123.047 119.800 -0.007 0.000 2.361 212 Q HA 0.104 4.444 4.340 0.000 0.000 0.276 212 Q C -1.770 174.099 176.000 -0.217 0.000 1.022 212 Q CA -1.084 54.566 55.803 -0.255 0.000 0.898 212 Q CB 0.096 28.739 28.738 -0.159 0.000 1.246 212 Q HN 0.416 nan 8.270 nan 0.000 0.410 216 G N 2.175 110.928 108.800 -0.079 0.000 2.440 216 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 216 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 216 G C 1.315 176.104 174.900 -0.186 0.000 1.154 216 G CA 1.094 46.123 45.100 -0.119 0.000 0.767 216 G HN 0.048 nan 8.290 nan 0.000 0.552 217 L N 0.379 121.473 121.223 -0.216 0.000 2.072 217 L HA 0.058 4.398 4.340 0.000 0.000 0.205 217 L C 2.848 179.498 176.870 -0.368 0.000 1.079 217 L CA 2.285 56.916 54.840 -0.348 0.000 0.752 217 L CB -0.741 41.130 42.059 -0.313 0.000 0.906 217 L HN 0.431 nan 8.230 nan 0.000 0.436 218 Q N -1.226 118.439 119.800 -0.224 0.000 2.084 218 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 218 Q C 2.181 178.092 176.000 -0.148 0.000 0.978 218 Q CA 1.885 57.589 55.803 -0.164 0.000 0.844 218 Q CB -0.250 28.468 28.738 -0.034 0.000 0.898 218 Q HN 0.433 nan 8.270 nan 0.000 0.426 219 L N 0.643 121.788 121.223 -0.130 0.000 2.017 219 L HA -0.080 4.260 4.340 0.000 0.000 0.208 219 L C 2.270 179.069 176.870 -0.118 0.000 1.073 219 L CA 2.257 57.038 54.840 -0.099 0.000 0.745 219 L CB -1.209 40.800 42.059 -0.082 0.000 0.894 219 L HN 0.303 nan 8.230 nan 0.000 0.432 220 A N -0.497 122.203 122.820 -0.199 0.000 1.917 220 A HA -0.316 4.004 4.320 0.000 0.000 0.219 220 A C 2.224 179.694 177.584 -0.190 0.000 1.182 220 A CA 2.154 54.064 52.037 -0.212 0.000 0.633 220 A CB -1.016 17.738 19.000 -0.410 0.000 0.819 220 A HN 0.624 nan 8.150 nan 0.000 0.448 221 N N -0.875 117.616 118.700 -0.347 0.000 2.216 221 N HA -0.091 4.649 4.740 0.000 0.000 0.183 221 N C 1.172 176.704 175.510 0.036 0.000 1.017 221 N CA 0.865 53.797 53.050 -0.198 0.000 0.861 221 N CB -0.214 38.094 38.487 -0.298 0.000 0.986 221 N HN 0.540 nan 8.380 nan 0.000 0.428 228 A N 0.013 122.801 122.820 -0.052 0.000 2.119 228 A HA 0.321 4.641 4.320 0.000 0.000 0.216 228 A C 0.442 177.675 177.584 -0.586 0.000 1.152 228 A CA 0.937 52.763 52.037 -0.351 0.000 0.708 228 A CB -0.059 18.629 19.000 -0.520 0.000 0.805 228 A HN 0.139 nan 8.150 nan 0.000 0.460 229 F N -1.759 118.120 119.950 -0.118 0.000 2.679 229 F HA 0.445 4.972 4.527 0.000 0.000 0.341 229 F C 0.104 175.884 175.800 -0.033 0.000 1.095 229 F CA -1.240 56.583 58.000 -0.295 0.000 1.004 229 F CB 0.630 39.096 39.000 -0.890 0.000 1.388 229 F HN -0.021 nan 8.300 nan 0.000 0.505 230 D N 0.346 120.857 120.400 0.186 0.000 2.362 230 D HA 0.088 4.728 4.640 0.000 0.000 0.242 230 D C 0.944 177.446 176.300 0.336 0.000 1.132 230 D CA 0.052 54.186 54.000 0.223 0.000 0.907 230 D CB 1.001 41.920 40.800 0.197 0.000 1.195 230 D HN 0.609 nan 8.370 nan 0.000 0.429 231 E N 1.231 121.634 120.200 0.338 0.000 2.118 231 E HA -0.312 4.038 4.350 0.000 0.000 0.195 231 E C 1.607 178.437 176.600 0.383 0.000 0.992 231 E CA 1.611 58.256 56.400 0.408 0.000 0.804 231 E CB -0.405 29.440 29.700 0.243 0.000 0.741 231 E HN 0.650 nan 8.360 nan 0.000 0.458 232 H N -1.128 118.049 119.070 0.178 0.000 2.457 232 H HA -0.087 4.469 4.556 0.000 0.000 0.294 232 H C 1.521 176.890 175.328 0.069 0.000 1.064 232 H CA 1.114 57.226 56.048 0.106 0.000 1.330 232 H CB -0.082 29.723 29.762 0.071 0.000 1.395 232 H HN 0.352 nan 8.280 nan 0.000 0.541 233 F N 0.999 120.890 119.950 -0.099 0.000 2.095 233 F HA -0.307 4.220 4.527 0.000 0.000 0.298 233 F C 1.572 177.145 175.800 -0.378 0.000 1.104 233 F CA 1.640 59.450 58.000 -0.318 0.000 1.232 233 F CB -0.580 38.163 39.000 -0.429 0.000 0.987 233 F HN 0.107 nan 8.300 nan 0.000 0.475 234 Y N -0.132 120.207 120.300 0.065 0.000 2.314 234 Y HA -0.104 4.446 4.550 0.000 0.000 0.293 234 Y C 2.406 178.249 175.900 -0.095 0.000 1.129 234 Y CA 1.214 59.360 58.100 0.077 0.000 1.201 234 Y CB -0.881 37.706 38.460 0.213 0.000 0.999 234 Y HN 0.097 nan 8.280 nan 0.000 0.541 235 E N 0.298 120.486 120.200 -0.021 0.000 2.077 235 E HA -0.152 4.198 4.350 0.000 0.000 0.193 235 E C 2.199 178.647 176.600 -0.253 0.000 0.989 235 E CA 2.098 58.426 56.400 -0.120 0.000 0.800 235 E CB -0.248 29.408 29.700 -0.074 0.000 0.746 235 E HN 0.482 nan 8.360 nan 0.000 0.452 236 T N -3.946 110.340 114.554 -0.446 0.000 3.035 236 T HA 0.046 4.396 4.350 0.000 0.000 0.259 236 T C 1.827 176.229 174.700 -0.496 0.000 1.078 236 T CA 1.057 62.894 62.100 -0.438 0.000 1.132 236 T CB -0.216 68.359 68.868 -0.489 0.000 0.900 236 T HN -0.025 nan 8.240 nan 0.000 0.480 237 T N 0.709 114.811 114.554 -0.754 0.000 3.009 237 T HA 0.142 4.492 4.350 0.000 0.000 0.258 237 T C -0.254 173.828 174.700 -1.030 0.000 1.063 237 T CA 0.518 61.982 62.100 -1.061 0.000 1.139 237 T CB -0.246 67.540 68.868 -1.804 0.000 0.890 237 T HN 0.594 nan 8.240 nan 0.000 0.471 238 Y N 2.140 122.351 120.300 -0.148 0.000 2.638 238 Y HA 0.361 4.911 4.550 0.000 0.000 0.367 238 Y C -2.615 173.289 175.900 0.006 0.000 1.001 238 Y CA -3.305 54.799 58.100 0.007 0.000 1.133 238 Y CB 0.288 38.828 38.460 0.133 0.000 1.199 238 Y HN 0.048 nan 8.280 nan 0.000 0.642 239 P HA 0.082 nan 4.420 nan 0.000 0.274 239 P C -0.105 177.264 177.300 0.115 0.000 1.231 239 P CA -0.517 62.588 63.100 0.009 0.000 0.790 239 P CB 1.158 32.839 31.700 -0.031 0.000 0.951 240 R N 2.210 122.756 120.500 0.076 0.000 2.489 240 R HA 0.053 4.393 4.340 0.000 0.000 0.287 240 R C 0.370 176.774 176.300 0.174 0.000 1.053 240 R CA -0.162 56.056 56.100 0.197 0.000 1.036 240 R CB -0.083 30.285 30.300 0.115 0.000 0.966 240 R HN 0.413 nan 8.270 nan 0.000 0.432 241 N N 2.059 120.886 118.700 0.212 0.000 2.420 241 N HA 0.035 4.775 4.740 0.000 0.000 0.249 241 N C -0.692 174.901 175.510 0.139 0.000 1.033 241 N CA 0.022 53.154 53.050 0.137 0.000 0.944 241 N CB 1.417 39.973 38.487 0.116 0.000 1.113 241 N HN 0.475 nan 8.380 nan 0.000 0.502 242 S N 3.561 119.320 115.700 0.099 0.000 2.631 242 S HA 0.172 4.642 4.470 0.000 0.000 0.217 242 S C 1.433 176.054 174.600 0.035 0.000 0.958 242 S CA -0.262 57.988 58.200 0.083 0.000 0.920 242 S CB 0.165 63.400 63.200 0.059 0.000 0.776 242 S HN 0.587 nan 8.310 nan 0.000 0.517 243 I N 1.255 121.847 120.570 0.036 0.000 3.194 243 I HA 0.099 4.269 4.170 0.000 0.000 0.271 243 I C 1.091 177.212 176.117 0.006 0.000 1.150 243 I CA 0.360 61.663 61.300 0.004 0.000 1.440 243 I CB -1.060 36.945 38.000 0.009 0.000 1.276 243 I HN 0.399 nan 8.210 nan 0.000 0.457 244 E N 3.009 123.236 120.200 0.045 0.000 2.529 244 E HA 0.002 4.352 4.350 0.000 0.000 0.259 244 E C 0.975 177.625 176.600 0.083 0.000 0.966 244 E CA 0.219 56.653 56.400 0.056 0.000 0.937 244 E CB 1.094 30.832 29.700 0.064 0.000 0.923 244 E HN 0.205 nan 8.360 nan 0.000 0.468 245 V N 0.090 120.039 119.914 0.058 0.000 3.431 245 V HA -0.004 4.116 4.120 0.000 0.000 0.253 245 V C 1.355 177.545 176.094 0.161 0.000 1.184 245 V CA 0.595 62.937 62.300 0.071 0.000 1.104 245 V CB -0.184 31.637 31.823 -0.004 0.000 0.799 245 V HN 0.545 nan 8.190 nan 0.000 0.462 246 E N 2.100 122.361 120.200 0.102 0.000 2.077 246 E HA -0.063 4.287 4.350 0.000 0.000 0.193 246 E C -0.233 176.405 176.600 0.064 0.000 0.989 246 E CA 2.003 58.443 56.400 0.065 0.000 0.800 246 E CB -1.908 27.808 29.700 0.025 0.000 0.746 246 E HN 0.552 nan 8.360 nan 0.000 0.452 247 P HA -0.163 nan 4.420 nan 0.000 0.221 247 P C 0.361 177.590 177.300 -0.119 0.000 1.145 247 P CA 1.117 64.183 63.100 -0.058 0.000 0.795 247 P CB -0.062 31.564 31.700 -0.124 0.000 0.775 248 Y N -0.737 119.553 120.300 -0.016 0.000 2.529 248 Y HA 0.032 4.582 4.550 0.000 0.000 0.290 248 Y C 1.946 177.841 175.900 -0.008 0.000 1.177 248 Y CA 0.624 58.720 58.100 -0.006 0.000 1.305 248 Y CB -0.260 38.200 38.460 0.000 0.000 1.047 248 Y HN 0.093 nan 8.280 nan 0.000 0.522 249 E N -0.506 119.747 120.200 0.089 0.000 2.399 249 E HA 0.137 4.487 4.350 0.000 0.000 0.205 249 E C 0.044 176.654 176.600 0.018 0.000 0.906 249 E CA 0.325 56.758 56.400 0.056 0.000 0.998 249 E CB 0.644 30.375 29.700 0.051 0.000 1.002 249 E HN 0.159 nan 8.360 nan 0.000 0.501 250 K N 0.435 120.831 120.400 -0.006 0.000 2.498 250 K HA 0.271 4.591 4.320 0.000 0.000 0.254 250 K C 0.524 177.099 176.600 -0.040 0.000 0.933 250 K CA -0.377 55.898 56.287 -0.019 0.000 0.806 250 K CB 2.770 35.259 32.500 -0.019 0.000 1.301 250 K HN -0.217 nan 8.250 nan 0.000 0.432 251 V N 0.862 120.753 119.914 -0.038 0.000 2.392 251 V HA -0.262 3.858 4.120 0.000 0.000 0.249 251 V C 1.948 178.007 176.094 -0.058 0.000 1.059 251 V CA 2.617 64.888 62.300 -0.049 0.000 1.051 251 V CB -0.532 31.268 31.823 -0.037 0.000 0.658 251 V HN 0.939 nan 8.190 nan 0.000 0.455 252 S N -1.620 114.050 115.700 -0.049 0.000 2.593 252 S HA 0.092 4.562 4.470 0.000 0.000 0.217 252 S C 0.932 175.494 174.600 -0.064 0.000 0.966 252 S CA -0.040 58.128 58.200 -0.053 0.000 0.914 252 S CB -0.118 63.057 63.200 -0.042 0.000 0.776 252 S HN 0.400 nan 8.310 nan 0.000 0.523 253 S N 2.438 118.098 115.700 -0.066 0.000 2.481 253 S HA 0.414 4.884 4.470 0.000 0.000 0.276 253 S C 0.045 174.580 174.600 -0.108 0.000 1.247 253 S CA -0.572 57.584 58.200 -0.072 0.000 1.053 253 S CB 0.295 63.465 63.200 -0.051 0.000 0.925 253 S HN 0.407 nan 8.310 nan 0.000 0.491 254 L N 3.427 124.578 121.223 -0.119 0.000 2.395 254 L HA 0.308 4.648 4.340 0.000 0.000 0.269 254 L C 1.387 178.128 176.870 -0.215 0.000 1.133 254 L CA -0.747 53.987 54.840 -0.175 0.000 0.812 254 L CB 0.397 42.359 42.059 -0.161 0.000 1.125 254 L HN 0.611 nan 8.230 nan 0.000 0.452 255 T N -1.897 112.442 114.554 -0.359 0.000 2.766 255 T HA 0.044 4.394 4.350 0.000 0.000 0.295 255 T C 1.259 175.731 174.700 -0.379 0.000 1.024 255 T CA -0.197 61.640 62.100 -0.438 0.000 1.018 255 T CB 1.030 69.349 68.868 -0.915 0.000 1.002 255 T HN 0.742 nan 8.240 nan 0.000 0.532 256 S N 0.928 116.493 115.700 -0.225 0.000 2.406 256 S HA -0.105 4.365 4.470 0.000 0.000 0.228 256 S C 1.815 176.397 174.600 -0.029 0.000 1.020 256 S CA 0.908 59.062 58.200 -0.077 0.000 0.965 256 S CB -1.117 62.099 63.200 0.028 0.000 0.798 256 S HN 0.837 nan 8.310 nan 0.000 0.488 257 F N 2.073 122.057 119.950 0.056 0.000 2.186 257 F HA 0.211 4.738 4.527 0.000 0.000 0.299 257 F C 2.081 177.882 175.800 0.001 0.000 1.090 257 F CA 0.932 58.977 58.000 0.075 0.000 1.307 257 F CB -0.984 38.084 39.000 0.114 0.000 1.019 257 F HN 0.132 nan 8.300 nan 0.000 0.489 258 E N 0.981 120.938 120.200 -0.404 0.000 2.077 258 E HA -0.180 4.170 4.350 0.000 0.000 0.193 258 E C 2.070 178.594 176.600 -0.127 0.000 0.989 258 E CA 1.438 57.710 56.400 -0.214 0.000 0.800 258 E CB -0.178 29.330 29.700 -0.320 0.000 0.746 258 E HN 0.502 nan 8.360 nan 0.000 0.452 259 K N 0.819 121.141 120.400 -0.130 0.000 2.002 259 K HA -0.184 4.136 4.320 0.000 0.000 0.209 259 K C 2.111 178.684 176.600 -0.045 0.000 1.048 259 K CA 1.529 57.768 56.287 -0.081 0.000 0.930 259 K CB -0.061 32.399 32.500 -0.067 0.000 0.714 259 K HN 0.095 nan 8.250 nan 0.000 0.438 260 E N 0.732 120.933 120.200 0.001 0.000 2.038 260 E HA -0.204 4.146 4.350 0.000 0.000 0.195 260 E C 2.037 178.587 176.600 -0.083 0.000 1.000 260 E CA 1.449 57.871 56.400 0.038 0.000 0.803 260 E CB -0.190 29.635 29.700 0.208 0.000 0.750 260 E HN 0.252 nan 8.360 nan 0.000 0.448 261 I N 1.378 121.838 120.570 -0.183 0.000 2.286 261 I HA -0.250 3.920 4.170 0.000 0.000 0.248 261 I C 1.925 177.924 176.117 -0.196 0.000 1.115 261 I CA 0.671 61.797 61.300 -0.289 0.000 1.392 261 I CB -0.284 37.584 38.000 -0.221 0.000 1.065 261 I HN 0.087 nan 8.210 nan 0.000 0.418 262 N N 1.038 119.670 118.700 -0.113 0.000 2.104 262 N HA -0.225 4.515 4.740 0.000 0.000 0.190 262 N C 1.769 177.250 175.510 -0.048 0.000 1.024 262 N CA 1.308 54.311 53.050 -0.077 0.000 0.853 262 N CB -0.285 38.156 38.487 -0.075 0.000 1.008 262 N HN 0.306 nan 8.380 nan 0.000 0.424 263 K N 0.613 120.983 120.400 -0.051 0.000 2.032 263 K HA -0.027 4.293 4.320 0.000 0.000 0.209 263 K C 1.982 178.588 176.600 0.010 0.000 1.048 263 K CA 0.902 57.184 56.287 -0.009 0.000 0.927 263 K CB -0.150 32.347 32.500 -0.004 0.000 0.712 263 K HN 0.085 nan 8.250 nan 0.000 0.441 264 L N 0.327 121.511 121.223 -0.067 0.000 2.046 264 L HA -0.187 4.153 4.340 0.000 0.000 0.208 264 L C 2.596 179.387 176.870 -0.131 0.000 1.077 264 L CA 1.886 56.663 54.840 -0.104 0.000 0.747 264 L CB -0.810 41.097 42.059 -0.254 0.000 0.896 264 L HN 0.454 nan 8.230 nan 0.000 0.432 265 T N -4.245 110.197 114.554 -0.185 0.000 2.985 265 T HA -0.195 4.155 4.350 0.000 0.000 0.266 265 T C 1.757 176.434 174.700 -0.039 0.000 1.076 265 T CA 0.561 62.569 62.100 -0.152 0.000 1.135 265 T CB -0.488 68.276 68.868 -0.174 0.000 0.890 265 T HN 0.266 nan 8.240 nan 0.000 0.480 266 Y N 2.251 122.490 120.300 -0.100 0.000 2.163 266 Y HA 0.088 4.638 4.550 0.000 0.000 0.288 266 Y C 2.695 178.574 175.900 -0.035 0.000 1.136 266 Y CA 1.073 59.132 58.100 -0.068 0.000 1.147 266 Y CB -0.129 38.297 38.460 -0.057 0.000 0.987 266 Y HN 0.020 nan 8.280 nan 0.000 0.509 267 R N -0.422 120.147 120.500 0.115 0.000 2.105 267 R HA -0.147 4.193 4.340 0.000 0.000 0.239 267 R C 2.372 178.674 176.300 0.004 0.000 1.135 267 R CA 1.636 57.776 56.100 0.068 0.000 0.967 267 R CB -0.595 29.767 30.300 0.102 0.000 0.861 267 R HN 0.450 nan 8.270 nan 0.000 0.442 268 S N 0.771 116.478 115.700 0.011 0.000 2.607 268 S HA -0.010 4.460 4.470 0.000 0.000 0.224 268 S C 1.623 176.237 174.600 0.024 0.000 0.969 268 S CA 0.331 58.565 58.200 0.057 0.000 0.927 268 S CB -0.364 62.910 63.200 0.123 0.000 0.772 268 S HN 0.481 nan 8.310 nan 0.000 0.533 269 I N -2.286 118.222 120.570 -0.103 0.000 3.914 269 I HA 0.418 4.588 4.170 0.000 0.000 0.333 269 I C 1.437 177.450 176.117 -0.175 0.000 1.449 269 I CA -0.367 60.849 61.300 -0.140 0.000 1.135 269 I CB -0.051 37.792 38.000 -0.263 0.000 1.073 269 I HN 0.012 nan 8.210 nan 0.000 0.401 270 E N 1.769 121.877 120.200 -0.152 0.000 2.106 270 E HA -0.016 4.334 4.350 0.000 0.000 0.192 270 E C 1.612 178.189 176.600 -0.039 0.000 0.984 270 E CA 1.089 57.409 56.400 -0.132 0.000 0.806 270 E CB 0.062 29.715 29.700 -0.079 0.000 0.750 270 E HN 0.575 nan 8.360 nan 0.000 0.458 271 L N 1.335 122.566 121.223 0.013 0.000 2.629 271 L HA 0.153 4.493 4.340 0.000 0.000 0.230 271 L C 0.049 176.960 176.870 0.069 0.000 1.151 271 L CA -0.186 54.681 54.840 0.045 0.000 0.924 271 L CB 0.557 42.655 42.059 0.066 0.000 1.137 271 L HN -0.100 nan 8.230 nan 0.000 0.457 272 V N -0.364 119.591 119.914 0.069 0.000 2.630 272 V HA 0.223 4.343 4.120 0.000 0.000 0.305 272 V C -0.580 175.591 176.094 0.129 0.000 1.046 272 V CA -0.657 61.726 62.300 0.138 0.000 0.934 272 V CB 2.479 34.419 31.823 0.195 0.000 1.003 272 V HN 0.058 nan 8.190 nan 0.000 0.451 273 D N 2.334 122.847 120.400 0.189 0.000 2.233 273 D HA 0.599 5.239 4.640 0.000 0.000 0.240 273 D C 0.729 177.196 176.300 0.279 0.000 1.074 273 D CA 0.159 54.286 54.000 0.211 0.000 0.838 273 D CB 2.068 42.993 40.800 0.208 0.000 1.124 273 D HN 0.549 nan 8.370 nan 0.000 0.475 274 A N 4.167 127.117 122.820 0.217 0.000 1.858 274 A HA -0.199 4.121 4.320 0.000 0.000 0.216 274 A C 1.880 179.711 177.584 0.410 0.000 1.190 274 A CA 1.135 53.298 52.037 0.210 0.000 0.617 274 A CB -0.563 18.421 19.000 -0.027 0.000 0.827 274 A HN 0.686 nan 8.150 nan 0.000 0.443 275 N N 0.463 119.499 118.700 0.559 0.000 2.104 275 N HA -0.112 4.628 4.740 0.000 0.000 0.190 275 N C 1.963 177.774 175.510 0.501 0.000 1.024 275 N CA 1.619 55.023 53.050 0.590 0.000 0.853 275 N CB -0.563 38.260 38.487 0.561 0.000 1.008 275 N HN 0.443 nan 8.380 nan 0.000 0.424 276 S N 0.179 116.092 115.700 0.355 0.000 2.368 276 S HA -0.108 4.363 4.470 0.000 0.000 0.225 276 S C 0.814 175.591 174.600 0.295 0.000 1.030 276 S CA 0.303 58.644 58.200 0.236 0.000 0.999 276 S CB -0.044 63.234 63.200 0.130 0.000 0.844 276 S HN 0.462 nan 8.310 nan 0.000 0.459 280 T N 0.587 115.238 114.554 0.162 0.000 2.812 280 T HA -0.101 4.249 4.350 0.000 0.000 0.264 280 T C 2.084 176.695 174.700 -0.149 0.000 1.042 280 T CA 1.511 63.539 62.100 -0.120 0.000 1.140 280 T CB -0.493 68.045 68.868 -0.550 0.000 0.870 280 T HN 0.395 nan 8.240 nan 0.000 0.445 281 A N 1.786 124.623 122.820 0.029 0.000 1.908 281 A HA -0.161 4.159 4.320 0.000 0.000 0.218 281 A C 2.191 179.792 177.584 0.029 0.000 1.181 281 A CA 2.137 54.287 52.037 0.189 0.000 0.627 281 A CB -0.547 18.600 19.000 0.245 0.000 0.818 281 A HN 0.392 nan 8.150 nan 0.000 0.445 282 K N 0.148 120.508 120.400 -0.067 0.000 2.057 282 K HA -0.026 4.295 4.320 0.000 0.000 0.207 282 K C 2.003 178.448 176.600 -0.259 0.000 1.049 282 K CA 1.669 57.863 56.287 -0.155 0.000 0.931 282 K CB -0.573 31.803 32.500 -0.207 0.000 0.714 282 K HN 0.334 nan 8.250 nan 0.000 0.440 283 A N 0.027 122.558 122.820 -0.481 0.000 1.908 283 A HA -0.128 4.192 4.320 0.000 0.000 0.218 283 A C 2.330 179.733 177.584 -0.303 0.000 1.181 283 A CA 1.938 53.507 52.037 -0.781 0.000 0.627 283 A CB -0.803 17.158 19.000 -1.732 0.000 0.818 283 A HN 0.144 nan 8.150 nan 0.000 0.445 284 V N 0.098 120.008 119.914 -0.008 0.000 2.307 284 V HA -0.224 3.896 4.120 0.000 0.000 0.245 284 V C 2.511 178.685 176.094 0.135 0.000 1.045 284 V CA 1.843 64.292 62.300 0.248 0.000 1.024 284 V CB -0.700 31.282 31.823 0.264 0.000 0.651 284 V HN 0.697 nan 8.190 nan 0.000 0.449 285 L N -0.657 120.590 121.223 0.039 0.000 2.141 285 L HA -0.113 4.227 4.340 0.000 0.000 0.209 285 L C 2.109 178.966 176.870 -0.021 0.000 1.094 285 L CA 1.630 56.474 54.840 0.007 0.000 0.763 285 L CB -0.144 41.904 42.059 -0.020 0.000 0.908 285 L HN 0.264 nan 8.230 nan 0.000 0.437 286 L N -0.430 120.757 121.223 -0.060 0.000 2.552 286 L HA -0.057 4.284 4.340 0.000 0.000 0.227 286 L C 0.671 177.519 176.870 -0.037 0.000 1.146 286 L CA -0.238 54.542 54.840 -0.101 0.000 0.858 286 L CB -0.651 41.301 42.059 -0.179 0.000 0.969 286 L HN 0.329 nan 8.230 nan 0.000 0.451 287 H N 1.192 120.257 119.070 -0.008 0.000 3.046 287 H HA 0.110 4.666 4.556 0.000 0.000 0.303 287 H C -0.840 174.517 175.328 0.047 0.000 1.002 287 H CA 0.354 56.447 56.048 0.076 0.000 1.460 287 H CB 0.192 30.062 29.762 0.180 0.000 1.493 287 H HN -0.005 nan 8.280 nan 0.000 0.559 288 D N 4.893 124.985 120.400 -0.514 0.000 2.296 288 D HA -0.026 4.614 4.640 0.000 0.000 0.224 288 D C 0.975 177.189 176.300 -0.143 0.000 1.324 288 D CA -0.282 53.526 54.000 -0.321 0.000 0.940 288 D CB -0.217 40.523 40.800 -0.099 0.000 1.492 288 D HN 0.645 nan 8.370 nan 0.000 0.531 289 I N 0.647 121.108 120.570 -0.181 0.000 2.454 289 I HA -0.012 4.158 4.170 0.000 0.000 0.254 289 I C 1.717 177.915 176.117 0.135 0.000 1.156 289 I CA 1.246 62.572 61.300 0.044 0.000 1.433 289 I CB -0.031 37.989 38.000 0.034 0.000 1.082 289 I HN 0.243 nan 8.210 nan 0.000 0.432 290 A N 0.428 123.295 122.820 0.078 0.000 2.119 290 A HA -0.153 4.167 4.320 0.000 0.000 0.217 290 A C 1.131 178.896 177.584 0.302 0.000 1.153 290 A CA 0.552 52.685 52.037 0.160 0.000 0.692 290 A CB -1.131 17.907 19.000 0.063 0.000 0.799 290 A HN 0.698 nan 8.150 nan 0.000 0.458 291 H N -0.834 118.325 119.070 0.149 0.000 3.004 291 H HA 0.371 4.927 4.556 0.000 0.000 0.316 291 H C 1.374 176.759 175.328 0.096 0.000 1.014 291 H CA 1.122 57.225 56.048 0.093 0.000 1.454 291 H CB 0.255 30.037 29.762 0.033 0.000 1.472 291 H HN 0.426 nan 8.280 nan 0.000 0.571 292 G N 3.301 111.755 108.800 -0.577 0.000 2.376 292 G HA2 -0.238 3.722 3.960 0.000 0.000 0.208 292 G HA3 -0.238 3.722 3.960 0.000 0.000 0.208 292 G C -0.032 174.563 174.900 -0.508 0.000 1.032 292 G CA 0.074 44.817 45.100 -0.594 0.000 0.641 292 G HN 0.520 nan 8.290 nan 0.000 0.503 293 F N 1.067 120.954 119.950 -0.107 0.000 2.452 293 F HA 0.585 5.112 4.527 0.000 0.000 0.353 293 F C 1.895 177.663 175.800 -0.054 0.000 1.089 293 F CA 0.134 58.093 58.000 -0.070 0.000 1.080 293 F CB 1.449 40.415 39.000 -0.057 0.000 1.399 293 F HN 0.127 nan 8.300 nan 0.000 0.492 294 S N -1.332 114.475 115.700 0.178 0.000 2.501 294 S HA 0.226 4.696 4.470 0.000 0.000 0.220 294 S C 0.175 174.819 174.600 0.074 0.000 0.997 294 S CA 0.475 58.726 58.200 0.084 0.000 0.919 294 S CB -0.480 62.755 63.200 0.058 0.000 0.778 294 S HN 0.683 nan 8.310 nan 0.000 0.523 295 S N -0.569 115.183 115.700 0.087 0.000 2.615 295 S HA 0.479 4.949 4.470 0.000 0.000 0.268 295 S C 0.063 174.663 174.600 0.000 0.000 1.146 295 S CA -0.514 57.709 58.200 0.038 0.000 0.818 295 S CB 0.612 63.822 63.200 0.016 0.000 1.111 295 S HN 0.140 nan 8.310 nan 0.000 0.465 296 L N 1.554 122.766 121.223 -0.019 0.000 2.042 296 L HA 0.054 4.394 4.340 0.000 0.000 0.210 296 L C 2.364 179.176 176.870 -0.097 0.000 1.076 296 L CA 2.268 57.072 54.840 -0.059 0.000 0.749 296 L CB -1.223 40.816 42.059 -0.034 0.000 0.893 296 L HN 0.922 nan 8.230 nan 0.000 0.432 297 E N -0.752 119.411 120.200 -0.061 0.000 2.085 297 E HA -0.286 4.064 4.350 0.000 0.000 0.194 297 E C 2.121 178.657 176.600 -0.106 0.000 0.994 297 E CA 1.499 57.861 56.400 -0.064 0.000 0.801 297 E CB -0.148 29.534 29.700 -0.031 0.000 0.743 297 E HN 0.617 nan 8.360 nan 0.000 0.453 298 E N 0.262 120.399 120.200 -0.106 0.000 2.072 298 E HA -0.196 4.154 4.350 0.000 0.000 0.191 298 E C 2.082 178.435 176.600 -0.412 0.000 0.985 298 E CA 0.861 57.178 56.400 -0.138 0.000 0.801 298 E CB -0.051 29.651 29.700 0.003 0.000 0.750 298 E HN 0.221 nan 8.360 nan 0.000 0.452 299 A N 1.158 123.577 122.820 -0.669 0.000 1.908 299 A HA -0.181 4.139 4.320 0.000 0.000 0.218 299 A C 2.199 179.408 177.584 -0.625 0.000 1.181 299 A CA 1.301 52.608 52.037 -1.217 0.000 0.627 299 A CB -0.678 17.826 19.000 -0.827 0.000 0.818 299 A HN 0.301 nan 8.150 nan 0.000 0.445 300 L N 0.495 121.516 121.223 -0.337 0.000 2.217 300 L HA -0.124 4.216 4.340 0.000 0.000 0.211 300 L C 2.881 179.662 176.870 -0.148 0.000 1.107 300 L CA 1.107 55.832 54.840 -0.193 0.000 0.783 300 L CB -0.423 41.568 42.059 -0.113 0.000 0.919 300 L HN 0.617 nan 8.230 nan 0.000 0.442 301 S N -0.172 115.436 115.700 -0.154 0.000 2.420 301 S HA -0.223 4.247 4.470 0.000 0.000 0.237 301 S C 1.651 176.203 174.600 -0.079 0.000 1.023 301 S CA 1.514 59.659 58.200 -0.091 0.000 0.991 301 S CB -0.518 62.637 63.200 -0.074 0.000 0.792 301 S HN 0.506 nan 8.310 nan 0.000 0.488 302 N N 1.126 119.744 118.700 -0.137 0.000 2.409 302 N HA 0.082 4.822 4.740 0.000 0.000 0.179 302 N C 0.061 175.533 175.510 -0.063 0.000 1.032 302 N CA 0.429 53.418 53.050 -0.102 0.000 0.898 302 N CB -0.203 38.183 38.487 -0.168 0.000 0.971 302 N HN 0.293 nan 8.380 nan 0.000 0.441 303 V N 2.682 122.558 119.914 -0.064 0.000 2.540 303 V HA -0.039 4.081 4.120 0.000 0.000 0.297 303 V C 1.070 177.182 176.094 0.029 0.000 1.024 303 V CA 0.709 63.004 62.300 -0.009 0.000 1.105 303 V CB 0.922 32.744 31.823 -0.003 0.000 0.938 303 V HN 0.173 nan 8.190 nan 0.000 0.482 304 E N 2.387 122.622 120.200 0.058 0.000 2.601 304 E HA 0.278 4.628 4.350 0.000 0.000 0.219 304 E C 0.723 177.365 176.600 0.070 0.000 0.964 304 E CA 0.072 56.517 56.400 0.075 0.000 1.050 304 E CB 0.991 30.756 29.700 0.109 0.000 1.068 304 E HN 0.741 nan 8.360 nan 0.000 0.496 305 A N 1.644 124.510 122.820 0.077 0.000 2.425 305 A HA 0.195 4.515 4.320 0.000 0.000 0.242 305 A C 0.311 177.952 177.584 0.095 0.000 1.077 305 A CA -0.363 51.716 52.037 0.070 0.000 0.781 305 A CB 0.060 19.115 19.000 0.092 0.000 1.020 305 A HN -0.048 nan 8.150 nan 0.000 0.494 306 N N -0.015 118.725 118.700 0.065 0.000 2.483 306 N HA 0.337 5.077 4.740 0.000 0.000 0.264 306 N C -0.750 175.009 175.510 0.415 0.000 1.197 306 N CA 0.198 53.362 53.050 0.189 0.000 0.927 306 N CB 0.840 39.239 38.487 -0.147 0.000 1.065 306 N HN 0.312 nan 8.380 nan 0.000 0.461 307 V N 3.424 123.610 119.914 0.453 0.000 2.495 307 V HA 0.466 4.586 4.120 0.000 0.000 0.298 307 V C -0.066 176.079 176.094 0.085 0.000 1.031 307 V CA -0.726 61.728 62.300 0.258 0.000 0.871 307 V CB 1.563 33.453 31.823 0.113 0.000 0.988 307 V HN 0.448 nan 8.190 nan 0.000 0.432 311 P HA 0.266 nan 4.420 nan 0.000 0.280 311 P C -0.816 176.419 177.300 -0.109 0.000 1.272 311 P CA -0.483 62.538 63.100 -0.130 0.000 0.819 311 P CB 2.244 33.880 31.700 -0.107 0.000 1.122 312 C N 2.271 121.527 119.300 -0.075 0.000 2.322 312 C HA 0.292 4.752 4.460 0.000 0.000 0.324 312 C C 2.150 177.133 174.990 -0.012 0.000 1.284 312 C CA -0.414 58.576 59.018 -0.046 0.000 1.606 312 C CB -0.670 27.039 27.740 -0.052 0.000 2.251 312 C HN 0.761 nan 8.230 nan 0.000 0.502 313 K N 2.328 122.726 120.400 -0.002 0.000 2.211 313 K HA -0.162 4.158 4.320 0.000 0.000 0.204 313 K C 1.204 177.814 176.600 0.016 0.000 1.047 313 K CA 1.912 58.207 56.287 0.012 0.000 0.935 313 K CB 0.147 32.651 32.500 0.007 0.000 0.728 313 K HN 0.778 nan 8.250 nan 0.000 0.452 314 Q N 0.770 120.583 119.800 0.021 0.000 2.320 314 Q HA 0.063 4.403 4.340 0.000 0.000 0.201 314 Q C -0.758 175.264 176.000 0.036 0.000 0.910 314 Q CA 0.091 55.915 55.803 0.036 0.000 0.946 314 Q CB 0.549 29.318 28.738 0.052 0.000 1.062 314 Q HN 0.186 nan 8.270 nan 0.000 0.503 315 D N 0.121 120.537 120.400 0.026 0.000 2.358 315 D HA 0.006 4.646 4.640 0.000 0.000 0.258 315 D C 0.464 176.778 176.300 0.024 0.000 1.223 315 D CA 0.184 54.205 54.000 0.034 0.000 0.886 315 D CB 0.827 41.663 40.800 0.060 0.000 1.120 315 D HN 0.194 nan 8.370 nan 0.000 0.482 316 L N 3.583 124.812 121.223 0.009 0.000 2.418 316 L HA 0.006 4.347 4.340 0.000 0.000 0.218 316 L C 2.163 179.008 176.870 -0.042 0.000 1.125 316 L CA 0.236 55.077 54.840 0.001 0.000 0.835 316 L CB 0.067 42.138 42.059 0.020 0.000 0.953 316 L HN 0.408 nan 8.230 nan 0.000 0.454 317 L N -1.224 119.924 121.223 -0.125 0.000 2.202 317 L HA 0.035 4.375 4.340 0.000 0.000 0.205 317 L C 0.679 177.480 176.870 -0.116 0.000 1.083 317 L CA 0.621 55.335 54.840 -0.210 0.000 0.790 317 L CB 0.182 41.919 42.059 -0.536 0.000 0.942 317 L HN 0.204 nan 8.230 nan 0.000 0.452 318 Q N 0.044 119.816 119.800 -0.047 0.000 2.932 318 Q HA 0.335 4.675 4.340 0.000 0.000 0.248 318 Q C -2.411 173.641 176.000 0.087 0.000 0.982 318 Q CA -1.928 53.901 55.803 0.043 0.000 0.730 318 Q CB 1.151 29.927 28.738 0.064 0.000 1.249 318 Q HN -0.034 nan 8.270 nan 0.000 0.476 319 P HA -0.049 nan 4.420 nan 0.000 0.264 319 P C 0.898 178.235 177.300 0.062 0.000 1.193 319 P CA 0.466 63.618 63.100 0.087 0.000 0.763 319 P CB 0.825 32.593 31.700 0.113 0.000 0.810 320 S N 4.419 120.133 115.700 0.023 0.000 2.481 320 S HA -0.159 4.311 4.470 0.000 0.000 0.231 320 S C 1.629 176.265 174.600 0.059 0.000 0.996 320 S CA 0.279 58.504 58.200 0.042 0.000 0.942 320 S CB -0.661 62.587 63.200 0.079 0.000 0.768 320 S HN 0.501 nan 8.310 nan 0.000 0.520 321 R N 0.193 120.632 120.500 -0.103 0.000 2.127 321 R HA -0.149 4.191 4.340 0.000 0.000 0.238 321 R C 1.348 177.535 176.300 -0.188 0.000 1.134 321 R CA 1.691 57.691 56.100 -0.166 0.000 0.975 321 R CB -0.989 29.065 30.300 -0.410 0.000 0.865 321 R HN 0.532 nan 8.270 nan 0.000 0.447 322 Y N 1.336 121.687 120.300 0.084 0.000 2.516 322 Y HA 0.098 4.648 4.550 0.000 0.000 0.291 322 Y C 1.762 177.674 175.900 0.020 0.000 1.131 322 Y CA 0.371 58.500 58.100 0.049 0.000 1.281 322 Y CB -0.465 38.013 38.460 0.030 0.000 1.013 322 Y HN 0.205 nan 8.280 nan 0.000 0.554 323 N N -0.741 118.001 118.700 0.070 0.000 2.142 323 N HA -0.202 4.538 4.740 0.000 0.000 0.186 323 N C 1.230 176.657 175.510 -0.138 0.000 1.023 323 N CA 1.262 54.265 53.050 -0.078 0.000 0.852 323 N CB -0.338 38.017 38.487 -0.220 0.000 0.998 323 N HN 0.319 nan 8.380 nan 0.000 0.424 324 Y N 1.661 121.946 120.300 -0.025 0.000 2.181 324 Y HA -0.044 4.506 4.550 0.000 0.000 0.288 324 Y C 1.666 177.555 175.900 -0.018 0.000 1.146 324 Y CA 1.030 59.109 58.100 -0.035 0.000 1.164 324 Y CB -0.240 38.185 38.460 -0.059 0.000 0.982 324 Y HN -0.056 nan 8.280 nan 0.000 0.515 328 D N 0.912 121.321 120.400 0.016 0.000 2.097 328 D HA -0.119 4.521 4.640 0.000 0.000 0.195 328 D C 1.951 178.255 176.300 0.006 0.000 0.989 328 D CA 2.003 56.014 54.000 0.018 0.000 0.827 328 D CB 0.026 40.848 40.800 0.037 0.000 0.966 328 D HN 0.463 nan 8.370 nan 0.000 0.456 329 L N -0.183 121.044 121.223 0.007 0.000 2.017 329 L HA -0.160 4.180 4.340 0.000 0.000 0.208 329 L C 2.626 179.492 176.870 -0.008 0.000 1.073 329 L CA 0.719 55.559 54.840 -0.001 0.000 0.745 329 L CB -0.452 41.604 42.059 -0.004 0.000 0.894 329 L HN 0.169 nan 8.230 nan 0.000 0.432 330 L N -0.806 120.411 121.223 -0.011 0.000 2.046 330 L HA -0.251 4.089 4.340 0.000 0.000 0.208 330 L C 2.737 179.602 176.870 -0.009 0.000 1.077 330 L CA 1.341 56.175 54.840 -0.010 0.000 0.747 330 L CB -0.437 41.618 42.059 -0.006 0.000 0.896 330 L HN 0.332 nan 8.230 nan 0.000 0.432 331 Q N -0.228 119.560 119.800 -0.020 0.000 2.084 331 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 331 Q C 2.098 178.093 176.000 -0.010 0.000 0.978 331 Q CA 1.210 56.997 55.803 -0.026 0.000 0.844 331 Q CB -0.011 28.703 28.738 -0.040 0.000 0.898 331 Q HN 0.419 nan 8.270 nan 0.000 0.426 332 K N 0.592 120.989 120.400 -0.005 0.000 2.362 332 K HA -0.129 4.191 4.320 0.000 0.000 0.200 332 K C 1.559 178.161 176.600 0.004 0.000 1.046 332 K CA 0.789 57.076 56.287 0.000 0.000 0.952 332 K CB 0.051 32.551 32.500 0.001 0.000 0.753 332 K HN 0.346 nan 8.250 nan 0.000 0.466 333 Q N -0.236 119.565 119.800 0.003 0.000 2.444 333 Q HA 0.032 4.372 4.340 0.000 0.000 0.206 333 Q C 0.715 176.726 176.000 0.018 0.000 0.948 333 Q CA 0.391 56.199 55.803 0.008 0.000 0.946 333 Q CB 0.421 29.161 28.738 0.003 0.000 1.027 333 Q HN 0.498 nan 8.270 nan 0.000 0.513 334 G N 1.347 110.157 108.800 0.017 0.000 2.136 334 G HA2 -0.290 3.670 3.960 0.000 0.000 0.242 334 G HA3 -0.290 3.670 3.960 0.000 0.000 0.242 334 G C -0.127 174.795 174.900 0.037 0.000 0.989 334 G CA 0.106 45.222 45.100 0.026 0.000 0.682 334 G HN 0.223 nan 8.290 nan 0.000 0.522 335 K N -0.972 119.448 120.400 0.033 0.000 2.090 335 K HA 0.545 4.865 4.320 0.000 0.000 0.249 335 K C -0.256 176.385 176.600 0.068 0.000 0.995 335 K CA -1.010 55.312 56.287 0.059 0.000 0.914 335 K CB 1.089 33.620 32.500 0.053 0.000 1.057 335 K HN 0.157 nan 8.250 nan 0.000 0.462 336 Y N 0.986 121.295 120.300 0.016 0.000 2.436 336 Y HA 0.376 4.926 4.550 0.000 0.000 0.343 336 Y C -0.762 175.178 175.900 0.066 0.000 1.008 336 Y CA -0.118 58.001 58.100 0.033 0.000 1.241 336 Y CB 0.553 39.023 38.460 0.016 0.000 1.153 336 Y HN 0.591 nan 8.280 nan 0.000 0.521 337 A N 5.903 128.553 122.820 -0.285 0.000 2.540 337 A HA 0.708 5.028 4.320 0.000 0.000 0.297 337 A C -1.567 175.881 177.584 -0.226 0.000 1.056 337 A CA -0.857 51.114 52.037 -0.110 0.000 0.700 337 A CB 1.494 20.467 19.000 -0.044 0.000 1.280 337 A HN 0.608 nan 8.150 nan 0.000 0.398 338 E N 0.622 120.743 120.200 -0.132 0.000 2.413 338 E HA 0.521 4.871 4.350 0.000 0.000 0.277 338 E C -1.383 175.139 176.600 -0.131 0.000 0.958 338 E CA -0.687 55.639 56.400 -0.124 0.000 0.779 338 E CB 2.247 31.901 29.700 -0.077 0.000 1.278 338 E HN 0.420 nan 8.360 nan 0.000 0.456 339 V N 1.845 121.677 119.914 -0.137 0.000 2.435 339 V HA 0.290 4.410 4.120 0.000 0.000 0.290 339 V C -1.048 175.021 176.094 -0.041 0.000 1.030 339 V CA -0.720 61.450 62.300 -0.217 0.000 0.881 339 V CB 0.976 32.458 31.823 -0.569 0.000 0.983 339 V HN 0.614 nan 8.190 nan 0.000 0.445 340 Y N 3.716 123.913 120.300 -0.171 0.000 2.447 340 Y HA 0.480 5.030 4.550 0.000 0.000 0.325 340 Y C 0.067 175.912 175.900 -0.092 0.000 0.976 340 Y CA -0.603 57.444 58.100 -0.089 0.000 1.280 340 Y CB 1.205 39.624 38.460 -0.069 0.000 1.104 340 Y HN 0.761 nan 8.280 nan 0.000 0.486 341 E N 7.218 127.246 120.200 -0.286 0.000 2.200 341 E HA 0.391 4.741 4.350 0.000 0.000 0.283 341 E C -0.529 175.908 176.600 -0.272 0.000 1.015 341 E CA -0.610 55.669 56.400 -0.200 0.000 0.819 341 E CB 0.693 30.367 29.700 -0.043 0.000 1.081 341 E HN 0.761 nan 8.360 nan 0.000 0.397 342 I N 0.445 120.922 120.570 -0.155 0.000 2.793 342 I HA 0.535 4.705 4.170 0.000 0.000 0.313 342 I C -0.537 175.559 176.117 -0.034 0.000 0.998 342 I CA -0.828 60.422 61.300 -0.082 0.000 1.140 342 I CB 1.594 39.618 38.000 0.040 0.000 1.327 342 I HN 0.407 nan 8.210 nan 0.000 0.491 343 E N 2.155 122.354 120.200 -0.001 0.000 2.272 343 E HA 0.560 4.910 4.350 0.000 0.000 0.269 343 E C -1.362 175.266 176.600 0.048 0.000 0.877 343 E CA -0.731 55.679 56.400 0.017 0.000 0.755 343 E CB 2.210 31.915 29.700 0.008 0.000 1.192 343 E HN 0.692 nan 8.360 nan 0.000 0.422 344 S N 2.182 117.916 115.700 0.057 0.000 2.558 344 S HA 0.188 4.658 4.470 0.000 0.000 0.277 344 S C 0.042 174.700 174.600 0.098 0.000 1.143 344 S CA -0.700 57.550 58.200 0.083 0.000 0.865 344 S CB 1.261 64.517 63.200 0.094 0.000 1.102 344 S HN 0.731 nan 8.310 nan 0.000 0.454 345 I N 3.105 123.755 120.570 0.133 0.000 2.567 345 I HA -0.076 4.094 4.170 0.000 0.000 0.257 345 I C 1.201 177.428 176.117 0.184 0.000 1.184 345 I CA 1.093 62.501 61.300 0.180 0.000 1.451 345 I CB -0.083 38.051 38.000 0.224 0.000 1.089 345 I HN 0.625 nan 8.210 nan 0.000 0.441 346 N N 1.520 120.309 118.700 0.148 0.000 2.550 346 N HA 0.003 4.743 4.740 0.000 0.000 0.186 346 N C 1.240 176.720 175.510 -0.050 0.000 1.110 346 N CA 0.905 54.020 53.050 0.109 0.000 0.912 346 N CB -0.186 38.391 38.487 0.150 0.000 0.968 346 N HN 0.604 nan 8.380 nan 0.000 0.448 347 G N 0.884 109.679 108.800 -0.007 0.000 2.611 347 G HA2 -0.391 3.569 3.960 0.000 0.000 0.301 347 G HA3 -0.391 3.569 3.960 0.000 0.000 0.301 347 G C 0.221 175.055 174.900 -0.111 0.000 1.233 347 G CA 0.839 45.917 45.100 -0.036 0.000 0.993 347 G HN 0.551 nan 8.290 nan 0.000 0.553 351 G N -0.028 108.687 108.800 -0.141 0.000 2.509 351 G HA2 0.172 4.132 3.960 0.000 0.000 0.218 351 G HA3 0.172 4.132 3.960 0.000 0.000 0.218 351 G C 1.137 176.195 174.900 0.263 0.000 1.124 351 G CA 1.910 46.994 45.100 -0.026 0.000 0.776 351 G HN 0.641 nan 8.290 nan 0.000 0.547 352 V N -0.827 119.081 119.914 -0.011 0.000 3.307 352 V HA 0.256 4.376 4.120 0.000 0.000 0.244 352 V C 1.720 178.021 176.094 0.346 0.000 1.196 352 V CA 0.319 62.716 62.300 0.162 0.000 1.132 352 V CB -0.195 31.416 31.823 -0.353 0.000 0.875 352 V HN 0.209 nan 8.190 nan 0.000 0.468 353 F N -0.076 119.955 119.950 0.135 0.000 2.746 353 F HA 0.311 4.838 4.527 0.000 0.000 0.297 353 F C 0.978 176.836 175.800 0.096 0.000 1.113 353 F CA -0.263 57.806 58.000 0.115 0.000 1.367 353 F CB 0.070 39.127 39.000 0.095 0.000 1.111 353 F HN 0.187 nan 8.300 nan 0.000 0.590 354 D N 0.142 120.714 120.400 0.287 0.000 2.980 354 D HA 0.149 4.789 4.640 0.000 0.000 0.333 354 D C 1.667 177.986 176.300 0.032 0.000 1.356 354 D CA 0.086 54.197 54.000 0.185 0.000 0.847 354 D CB 0.520 41.447 40.800 0.210 0.000 1.122 354 D HN 0.006 nan 8.370 nan 0.000 0.475 355 I N 1.191 121.636 120.570 -0.208 0.000 2.181 355 I HA -0.322 3.848 4.170 0.000 0.000 0.247 355 I C 2.235 177.892 176.117 -0.766 0.000 1.081 355 I CA 1.570 62.392 61.300 -0.796 0.000 1.340 355 I CB -0.428 37.182 38.000 -0.650 0.000 1.036 355 I HN 0.333 nan 8.210 nan 0.000 0.417 356 H N -0.407 118.502 119.070 -0.268 0.000 2.518 356 H HA -0.005 4.551 4.556 0.000 0.000 0.289 356 H C 2.244 177.506 175.328 -0.111 0.000 1.051 356 H CA 1.026 56.965 56.048 -0.182 0.000 1.280 356 H CB -0.193 29.515 29.762 -0.091 0.000 1.380 356 H HN 0.351 nan 8.280 nan 0.000 0.566 357 L N 0.009 121.257 121.223 0.041 0.000 2.291 357 L HA -0.107 4.233 4.340 0.000 0.000 0.214 357 L C 1.381 178.454 176.870 0.338 0.000 1.120 357 L CA 0.971 55.930 54.840 0.199 0.000 0.799 357 L CB -0.155 42.064 42.059 0.266 0.000 0.925 357 L HN 0.258 nan 8.230 nan 0.000 0.446 358 F N -2.740 117.279 119.950 0.116 0.000 2.915 358 F HA 0.212 4.739 4.527 0.000 0.000 0.347 358 F C 1.848 177.610 175.800 -0.063 0.000 1.104 358 F CA -0.490 57.564 58.000 0.091 0.000 1.126 358 F CB -0.577 38.492 39.000 0.116 0.000 1.145 358 F HN -0.005 nan 8.300 nan 0.000 0.541 359 E N 2.074 122.049 120.200 -0.375 0.000 2.118 359 E HA -0.260 4.090 4.350 0.000 0.000 0.195 359 E C 1.871 178.416 176.600 -0.091 0.000 0.992 359 E CA 1.560 57.775 56.400 -0.307 0.000 0.804 359 E CB -0.364 29.122 29.700 -0.356 0.000 0.741 359 E HN 0.605 nan 8.360 nan 0.000 0.458 360 K N 1.091 121.461 120.400 -0.050 0.000 2.097 360 K HA -0.174 4.146 4.320 0.000 0.000 0.205 360 K C 2.198 178.815 176.600 0.029 0.000 1.050 360 K CA 1.372 57.664 56.287 0.008 0.000 0.938 360 K CB 0.066 32.572 32.500 0.009 0.000 0.718 360 K HN -0.080 nan 8.250 nan 0.000 0.442 361 K N 0.656 120.994 120.400 -0.102 0.000 2.057 361 K HA -0.059 4.261 4.320 0.000 0.000 0.206 361 K C 1.773 178.344 176.600 -0.047 0.000 1.050 361 K CA 1.209 57.362 56.287 -0.223 0.000 0.935 361 K CB -0.385 31.662 32.500 -0.753 0.000 0.715 361 K HN -0.001 nan 8.250 nan 0.000 0.439 362 V N 0.535 120.455 119.914 0.011 0.000 2.255 362 V HA -0.268 3.852 4.120 0.000 0.000 0.247 362 V C 2.068 178.231 176.094 0.115 0.000 1.051 362 V CA 2.134 64.473 62.300 0.066 0.000 1.018 362 V CB -0.699 31.147 31.823 0.040 0.000 0.641 362 V HN 0.382 nan 8.190 nan 0.000 0.445 363 Y N 1.367 121.666 120.300 -0.002 0.000 2.081 363 Y HA -0.313 4.237 4.550 0.000 0.000 0.280 363 Y C 2.514 178.444 175.900 0.050 0.000 1.163 363 Y CA 2.388 60.501 58.100 0.022 0.000 1.135 363 Y CB -0.328 38.128 38.460 -0.007 0.000 0.970 363 Y HN 0.374 nan 8.280 nan 0.000 0.498 364 E N -0.911 119.309 120.200 0.033 0.000 2.110 364 E HA -0.210 4.140 4.350 0.000 0.000 0.193 364 E C 1.952 178.525 176.600 -0.044 0.000 0.988 364 E CA 1.345 57.718 56.400 -0.045 0.000 0.804 364 E CB -0.440 29.303 29.700 0.071 0.000 0.745 364 E HN 0.532 nan 8.360 nan 0.000 0.458 365 F N 0.881 120.760 119.950 -0.118 0.000 2.186 365 F HA -0.072 4.455 4.527 0.000 0.000 0.299 365 F C 1.749 177.465 175.800 -0.140 0.000 1.090 365 F CA 1.012 58.944 58.000 -0.113 0.000 1.307 365 F CB 0.050 39.005 39.000 -0.076 0.000 1.019 365 F HN -0.070 nan 8.300 nan 0.000 0.489 366 L N -0.024 121.171 121.223 -0.047 0.000 2.265 366 L HA -0.211 4.129 4.340 0.000 0.000 0.215 366 L C 1.492 178.339 176.870 -0.039 0.000 1.117 366 L CA 0.915 55.709 54.840 -0.077 0.000 0.782 366 L CB -0.598 41.438 42.059 -0.039 0.000 0.914 366 L HN 0.189 nan 8.230 nan 0.000 0.441 367 N N -0.384 118.206 118.700 -0.184 0.000 2.299 367 N HA 0.012 4.752 4.740 0.000 0.000 0.187 367 N C 0.657 176.048 175.510 -0.198 0.000 1.099 367 N CA 0.061 53.007 53.050 -0.173 0.000 0.867 367 N CB 0.422 38.732 38.487 -0.295 0.000 0.974 367 N HN 0.278 nan 8.380 nan 0.000 0.477 368 R N 2.521 122.841 120.500 -0.300 0.000 2.441 368 R HA 0.075 4.415 4.340 0.000 0.000 0.284 368 R C 0.280 176.355 176.300 -0.375 0.000 1.070 368 R CA -0.417 55.477 56.100 -0.343 0.000 1.047 368 R CB 0.789 30.818 30.300 -0.452 0.000 1.016 368 R HN 0.009 nan 8.270 nan 0.000 0.477 369 K N 2.054 122.272 120.400 -0.302 0.000 2.202 369 K HA 0.135 4.455 4.320 0.000 0.000 0.264 369 K C -0.670 175.727 176.600 -0.339 0.000 1.010 369 K CA -0.721 55.407 56.287 -0.265 0.000 0.940 369 K CB 1.054 33.442 32.500 -0.187 0.000 0.983 369 K HN 0.215 nan 8.250 nan 0.000 0.475 370 V N 2.686 122.428 119.914 -0.285 0.000 2.572 370 V HA -0.082 4.038 4.120 0.000 0.000 0.291 370 V C 1.600 177.535 176.094 -0.266 0.000 1.039 370 V CA 0.396 62.530 62.300 -0.276 0.000 1.055 370 V CB 0.993 32.693 31.823 -0.205 0.000 0.969 370 V HN 1.075 nan 8.190 nan 0.000 0.482 371 S N 3.559 119.113 115.700 -0.245 0.000 2.387 371 S HA -0.021 4.449 4.470 0.000 0.000 0.221 371 S C 1.317 175.762 174.600 -0.257 0.000 1.041 371 S CA 0.706 58.782 58.200 -0.207 0.000 0.959 371 S CB 0.029 63.180 63.200 -0.081 0.000 0.843 371 S HN 0.981 nan 8.310 nan 0.000 0.488 372 S N -0.180 115.402 115.700 -0.197 0.000 2.652 372 S HA 0.569 5.039 4.470 0.000 0.000 0.267 372 S C -0.074 174.301 174.600 -0.375 0.000 1.201 372 S CA -0.765 57.310 58.200 -0.207 0.000 0.996 372 S CB -0.142 63.053 63.200 -0.008 0.000 1.054 372 S HN 0.314 nan 8.310 nan 0.000 0.561 373 F N 0.000 119.961 119.950 0.019 0.000 2.286 373 F HA 0.000 4.527 4.527 0.000 0.000 0.279 373 F CA 0.000 58.009 58.000 0.016 0.000 1.383 373 F CB 0.000 39.005 39.000 0.009 0.000 1.145 373 F HN 0.000 nan 8.300 nan 0.000 0.574