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 1emt_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVHLQESGPE LVRPGASVKI ScKTSGYVFS SSWMNWVKQR PGQGLKWIGR DATA SEQUENCE IYPGNGNTNY NEKFKGKATL TADKSSNTAY MQLSSLTSVD SAVYFcATSS DATA SEQUENCE XXXAYWGQGT LLTVSAAKTT PPSVYPLAPG XXXXXNSMVT LGcLVKGYFP DATA SEQUENCE EPVTVTWNSG SLSSGVHTFP AVLQSDLYTL SSSVTVPSSP RPSETVTcNV DATA SEQUENCE AHPASSTKVD KKIVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.989 176.000 -0.018 0.000 1.003 1 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 2 V N 2.985 122.829 119.914 -0.117 0.000 2.557 2 V HA 0.136 4.256 4.120 -0.001 0.000 0.301 2 V C 0.059 176.117 176.094 -0.059 0.000 1.026 2 V CA 0.489 62.629 62.300 -0.266 0.000 1.137 2 V CB 0.001 31.153 31.823 -1.117 0.000 0.917 2 V HN 0.784 nan 8.190 nan 0.000 0.484 3 H N 4.574 123.586 119.070 -0.096 0.000 2.865 3 H HA 0.551 5.106 4.556 -0.001 0.000 0.362 3 H C -1.803 173.526 175.328 0.002 0.000 1.114 3 H CA -1.106 54.925 56.048 -0.027 0.000 1.208 3 H CB 1.871 31.629 29.762 -0.007 0.000 1.727 3 H HN 0.466 nan 8.280 nan 0.000 0.534 4 L N 4.277 125.331 121.223 -0.281 0.000 2.316 4 L HA 0.202 4.542 4.340 -0.001 0.000 0.280 4 L C -0.421 176.155 176.870 -0.489 0.000 1.006 4 L CA -0.381 54.283 54.840 -0.293 0.000 0.836 4 L CB 1.568 43.565 42.059 -0.103 0.000 1.221 4 L HN 0.594 nan 8.230 nan 0.000 0.418 5 Q N 2.985 122.510 119.800 -0.458 0.000 2.372 5 Q HA 0.394 4.734 4.340 -0.001 0.000 0.259 5 Q C -0.822 175.106 176.000 -0.120 0.000 0.993 5 Q CA -0.153 55.466 55.803 -0.307 0.000 0.854 5 Q CB 0.982 29.564 28.738 -0.259 0.000 1.231 5 Q HN 0.540 nan 8.270 nan 0.000 0.462 6 E N 1.270 121.444 120.200 -0.043 0.000 2.318 6 E HA 0.357 4.706 4.350 -0.001 0.000 0.265 6 E C -0.353 176.259 176.600 0.021 0.000 1.069 6 E CA -0.505 55.905 56.400 0.017 0.000 0.893 6 E CB 0.960 30.699 29.700 0.065 0.000 1.076 6 E HN 0.789 nan 8.360 nan 0.000 0.414 7 S N 0.452 116.175 115.700 0.038 0.000 2.593 7 S HA 0.295 4.765 4.470 -0.001 0.000 0.269 7 S C 0.688 175.303 174.600 0.025 0.000 1.334 7 S CA -0.651 57.567 58.200 0.029 0.000 1.015 7 S CB 1.014 64.239 63.200 0.041 0.000 0.912 7 S HN 0.614 nan 8.310 nan 0.000 0.541 8 G N 0.988 109.794 108.800 0.011 0.000 2.631 8 G HA2 0.435 4.395 3.960 -0.001 0.000 0.271 8 G HA3 0.435 4.395 3.960 -0.001 0.000 0.271 8 G C -2.384 172.513 174.900 -0.005 0.000 1.302 8 G CA -1.294 43.806 45.100 -0.000 0.000 1.002 8 G HN 0.674 nan 8.290 nan 0.000 0.519 9 P HA 0.212 nan 4.420 nan 0.000 0.272 9 P C -0.724 176.558 177.300 -0.030 0.000 1.230 9 P CA 0.113 63.199 63.100 -0.023 0.000 0.788 9 P CB 1.192 32.869 31.700 -0.037 0.000 0.949 10 E N 0.759 120.947 120.200 -0.020 0.000 2.266 10 E HA 0.443 4.793 4.350 -0.001 0.000 0.268 10 E C -1.068 175.521 176.600 -0.018 0.000 0.879 10 E CA -0.952 55.436 56.400 -0.019 0.000 0.762 10 E CB 2.354 32.050 29.700 -0.007 0.000 1.199 10 E HN 0.261 nan 8.360 nan 0.000 0.422 11 L N 2.400 123.613 121.223 -0.016 0.000 2.325 11 L HA 0.453 4.793 4.340 -0.001 0.000 0.281 11 L C -1.461 175.428 176.870 0.032 0.000 1.004 11 L CA -0.662 54.181 54.840 0.006 0.000 0.823 11 L CB 1.497 43.558 42.059 0.003 0.000 1.236 11 L HN 0.289 nan 8.230 nan 0.000 0.415 12 V N 4.012 123.956 119.914 0.049 0.000 2.876 12 V HA 0.675 4.794 4.120 -0.001 0.000 0.312 12 V C -0.442 175.690 176.094 0.062 0.000 1.085 12 V CA -1.010 61.316 62.300 0.045 0.000 0.945 12 V CB 1.932 33.769 31.823 0.023 0.000 1.017 12 V HN 0.843 nan 8.190 nan 0.000 0.428 13 R N 3.004 123.534 120.500 0.050 0.000 2.539 13 R HA 0.580 4.920 4.340 -0.001 0.000 0.275 13 R C -2.870 173.453 176.300 0.039 0.000 1.077 13 R CA -1.906 54.225 56.100 0.052 0.000 1.097 13 R CB -0.862 29.462 30.300 0.041 0.000 1.018 13 R HN 0.355 nan 8.270 nan 0.000 0.483 14 P HA 0.069 nan 4.420 nan 0.000 0.267 14 P C 0.637 177.947 177.300 0.017 0.000 1.200 14 P CA 1.389 64.507 63.100 0.030 0.000 0.772 14 P CB 0.697 32.415 31.700 0.030 0.000 0.855 15 G N 0.684 109.490 108.800 0.009 0.000 2.299 15 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.237 15 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.237 15 G C 0.588 175.484 174.900 -0.006 0.000 1.027 15 G CA 0.194 45.294 45.100 0.000 0.000 0.619 15 G HN 0.844 nan 8.290 nan 0.000 0.513 16 A N -0.036 122.782 122.820 -0.004 0.000 2.260 16 A HA 0.882 5.202 4.320 -0.001 0.000 0.278 16 A C 0.876 178.447 177.584 -0.021 0.000 1.269 16 A CA 1.159 53.189 52.037 -0.012 0.000 0.824 16 A CB 0.526 19.521 19.000 -0.007 0.000 1.238 16 A HN 2.085 nan 8.150 nan 0.000 0.507 17 S N -2.414 113.268 115.700 -0.032 0.000 2.627 17 S HA 0.720 5.190 4.470 -0.001 0.000 0.283 17 S C -0.939 173.629 174.600 -0.054 0.000 1.127 17 S CA -0.351 57.820 58.200 -0.048 0.000 0.863 17 S CB 1.228 64.394 63.200 -0.057 0.000 1.121 17 S HN 1.806 nan 8.310 nan 0.000 0.479 18 V N 0.286 120.154 119.914 -0.077 0.000 3.007 18 V HA 0.778 4.897 4.120 -0.001 0.000 0.311 18 V C -1.568 174.462 176.094 -0.106 0.000 1.120 18 V CA -0.830 61.423 62.300 -0.079 0.000 0.980 18 V CB 2.184 33.962 31.823 -0.076 0.000 1.033 18 V HN 1.113 nan 8.190 nan 0.000 0.429 19 K N 5.472 125.824 120.400 -0.080 0.000 2.483 19 K HA 0.610 4.929 4.320 -0.001 0.000 0.256 19 K C -1.281 175.308 176.600 -0.019 0.000 0.961 19 K CA -0.511 55.734 56.287 -0.070 0.000 0.873 19 K CB 1.261 33.729 32.500 -0.052 0.000 1.107 19 K HN 0.696 nan 8.250 nan 0.000 0.432 20 I N 3.118 123.637 120.570 -0.085 0.000 2.428 20 I HA 0.184 4.353 4.170 -0.001 0.000 0.296 20 I C 0.262 176.418 176.117 0.066 0.000 0.985 20 I CA -0.526 60.764 61.300 -0.018 0.000 1.260 20 I CB 1.854 39.820 38.000 -0.056 0.000 1.389 20 I HN 0.666 nan 8.210 nan 0.000 0.484 21 S N 4.653 120.418 115.700 0.108 0.000 2.549 21 S HA 0.520 4.989 4.470 -0.001 0.000 0.297 21 S C -0.709 173.932 174.600 0.069 0.000 1.115 21 S CA -0.711 57.479 58.200 -0.017 0.000 1.059 21 S CB 1.827 64.994 63.200 -0.055 0.000 1.046 21 S HN 0.757 nan 8.310 nan 0.000 0.506 22 c N 4.457 123.044 118.600 -0.022 0.000 2.654 22 c HA 0.534 5.104 4.570 -0.001 0.000 0.315 22 c C -0.444 173.553 174.090 -0.155 0.000 1.054 22 c CA -0.683 55.629 56.329 -0.029 0.000 1.419 22 c CB -0.193 42.299 42.510 -0.030 0.000 1.889 22 c HN 0.975 nan 8.230 nan 0.000 0.447 23 K N 4.183 124.474 120.400 -0.182 0.000 2.285 23 K HA 0.367 4.686 4.320 -0.001 0.000 0.286 23 K C 0.341 176.818 176.600 -0.206 0.000 1.072 23 K CA 0.333 56.486 56.287 -0.223 0.000 0.913 23 K CB 1.095 33.490 32.500 -0.175 0.000 1.067 23 K HN 0.869 nan 8.250 nan 0.000 0.479 24 T N 0.273 114.694 114.554 -0.223 0.000 2.925 24 T HA 0.614 4.963 4.350 -0.001 0.000 0.285 24 T C -0.146 174.490 174.700 -0.106 0.000 1.021 24 T CA -0.650 61.396 62.100 -0.090 0.000 1.042 24 T CB 1.379 70.309 68.868 0.103 0.000 1.037 24 T HN 0.514 nan 8.240 nan 0.000 0.481 25 S N -0.235 115.472 115.700 0.012 0.000 2.607 25 S HA 0.719 5.188 4.470 -0.001 0.000 0.273 25 S C 0.741 175.392 174.600 0.084 0.000 1.148 25 S CA -0.288 57.910 58.200 -0.004 0.000 0.833 25 S CB 0.993 64.205 63.200 0.020 0.000 1.130 25 S HN 2.359 nan 8.310 nan 0.000 0.470 26 G N 0.002 108.826 108.800 0.040 0.000 2.148 26 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.254 26 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.254 26 G C -0.283 174.715 174.900 0.163 0.000 0.981 26 G CA 1.077 46.222 45.100 0.075 0.000 0.670 26 G HN 2.226 nan 8.290 nan 0.000 0.528 27 Y N -3.502 116.764 120.300 -0.057 0.000 2.662 27 Y HA 0.581 5.131 4.550 -0.001 0.000 0.334 27 Y C -0.423 175.478 175.900 0.002 0.000 1.185 27 Y CA -1.603 56.473 58.100 -0.039 0.000 1.074 27 Y CB 0.637 39.052 38.460 -0.075 0.000 1.330 27 Y HN 0.449 nan 8.280 nan 0.000 0.458 28 V N 5.482 125.307 119.914 -0.148 0.000 2.421 28 V HA -0.028 4.092 4.120 -0.001 0.000 0.271 28 V C 1.308 177.160 176.094 -0.402 0.000 1.031 28 V CA 0.632 62.800 62.300 -0.220 0.000 1.032 28 V CB -0.437 31.341 31.823 -0.074 0.000 1.009 28 V HN 0.945 nan 8.190 nan 0.000 0.477 29 F N 4.335 123.897 119.950 -0.648 0.000 2.024 29 F HA -0.330 4.196 4.527 -0.001 0.000 0.296 29 F C 2.539 178.126 175.800 -0.355 0.000 1.137 29 F CA 2.335 59.983 58.000 -0.585 0.000 1.200 29 F CB 0.095 38.871 39.000 -0.374 0.000 0.954 29 F HN 0.594 nan 8.300 nan 0.000 0.497 30 S N -1.292 114.135 115.700 -0.455 0.000 2.547 30 S HA -0.094 4.376 4.470 -0.001 0.000 0.235 30 S C 1.463 175.630 174.600 -0.723 0.000 0.980 30 S CA 0.867 58.654 58.200 -0.689 0.000 0.941 30 S CB -0.305 62.632 63.200 -0.438 0.000 0.763 30 S HN 0.301 nan 8.310 nan 0.000 0.532 31 S N 1.078 116.557 115.700 -0.368 0.000 2.671 31 S HA 0.376 4.846 4.470 -0.001 0.000 0.220 31 S C 0.276 174.848 174.600 -0.046 0.000 0.951 31 S CA -0.205 57.902 58.200 -0.154 0.000 0.932 31 S CB -0.066 63.127 63.200 -0.012 0.000 0.777 31 S HN 0.526 nan 8.310 nan 0.000 0.508 32 S N -0.192 115.381 115.700 -0.213 0.000 2.533 32 S HA 0.492 4.962 4.470 -0.001 0.000 0.271 32 S C -1.607 172.970 174.600 -0.038 0.000 1.143 32 S CA -0.879 57.326 58.200 0.009 0.000 0.891 32 S CB 0.522 63.831 63.200 0.182 0.000 1.105 32 S HN 0.398 nan 8.310 nan 0.000 0.468 33 W N 3.179 124.552 121.300 0.123 0.000 2.158 33 W HA 0.464 5.124 4.660 -0.001 0.000 0.339 33 W C 0.404 176.905 176.519 -0.030 0.000 1.294 33 W CA -0.285 57.103 57.345 0.072 0.000 1.231 33 W CB 0.443 29.973 29.460 0.118 0.000 1.143 33 W HN 0.490 nan 8.180 nan 0.000 0.571 34 M N 4.089 123.835 119.600 0.245 0.000 2.181 34 M HA 0.320 4.799 4.480 -0.001 0.000 0.323 34 M C -0.891 175.420 176.300 0.018 0.000 1.004 34 M CA -0.276 55.052 55.300 0.047 0.000 0.941 34 M CB 0.391 33.017 32.600 0.042 0.000 1.579 34 M HN 0.356 nan 8.290 nan 0.000 0.427 35 N N 3.261 121.859 118.700 -0.170 0.000 2.459 35 N HA 0.528 5.268 4.740 -0.001 0.000 0.288 35 N C -1.684 173.517 175.510 -0.515 0.000 1.186 35 N CA -0.331 52.626 53.050 -0.156 0.000 0.917 35 N CB 1.362 39.848 38.487 -0.002 0.000 1.219 35 N HN 0.587 nan 8.380 nan 0.000 0.525 36 W N 0.193 121.347 121.300 -0.243 0.000 2.883 36 W HA 0.530 5.190 4.660 -0.001 0.000 0.335 36 W C -0.730 175.676 176.519 -0.188 0.000 1.083 36 W CA -0.540 56.702 57.345 -0.172 0.000 1.233 36 W CB 1.306 30.674 29.460 -0.153 0.000 1.412 36 W HN 0.000 nan 8.180 nan 0.000 0.490 37 V N 2.397 122.439 119.914 0.215 0.000 2.914 37 V HA 0.522 4.641 4.120 -0.001 0.000 0.314 37 V C -0.646 175.610 176.094 0.269 0.000 1.084 37 V CA -1.619 60.821 62.300 0.233 0.000 0.963 37 V CB 2.056 34.112 31.823 0.388 0.000 1.025 37 V HN 0.409 nan 8.190 nan 0.000 0.432 38 K N 2.900 123.368 120.400 0.114 0.000 2.394 38 K HA 0.508 4.827 4.320 -0.001 0.000 0.260 38 K C -0.864 175.738 176.600 0.003 0.000 0.967 38 K CA -0.477 55.756 56.287 -0.090 0.000 0.855 38 K CB 1.439 33.897 32.500 -0.069 0.000 1.101 38 K HN 0.774 nan 8.250 nan 0.000 0.433 39 Q N 4.428 124.216 119.800 -0.020 0.000 2.368 39 Q HA 0.212 4.552 4.340 -0.001 0.000 0.263 39 Q C -1.246 174.740 176.000 -0.024 0.000 1.009 39 Q CA -0.697 55.149 55.803 0.070 0.000 0.818 39 Q CB 1.236 30.114 28.738 0.234 0.000 1.239 39 Q HN 0.513 nan 8.270 nan 0.000 0.464 40 R N 5.610 126.113 120.500 0.005 0.000 2.265 40 R HA 0.415 4.755 4.340 -0.001 0.000 0.328 40 R C -2.292 174.029 176.300 0.035 0.000 0.969 40 R CA -1.846 54.257 56.100 0.005 0.000 0.832 40 R CB 0.846 31.164 30.300 0.029 0.000 1.139 40 R HN 0.422 nan 8.270 nan 0.000 0.457 41 P HA -0.103 nan 4.420 nan 0.000 0.263 41 P C 0.405 177.733 177.300 0.048 0.000 1.168 41 P CA 1.452 64.578 63.100 0.045 0.000 0.759 41 P CB 0.857 32.585 31.700 0.047 0.000 0.782 42 G N 2.041 110.869 108.800 0.046 0.000 4.240 42 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.254 42 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.254 42 G C 0.270 175.198 174.900 0.045 0.000 1.712 42 G CA -0.305 44.822 45.100 0.044 0.000 1.374 42 G HN 0.601 nan 8.290 nan 0.000 0.631 43 Q N 1.595 121.426 119.800 0.052 0.000 3.026 43 Q HA 0.428 4.768 4.340 -0.001 0.000 0.195 43 Q C 1.002 177.037 176.000 0.059 0.000 1.160 43 Q CA 0.929 56.767 55.803 0.059 0.000 1.225 43 Q CB -0.203 28.578 28.738 0.072 0.000 1.328 43 Q HN 0.889 nan 8.270 nan 0.000 0.696 44 G N -0.829 108.012 108.800 0.068 0.000 3.075 44 G HA2 0.552 4.512 3.960 -0.001 0.000 0.253 44 G HA3 0.552 4.512 3.960 -0.001 0.000 0.253 44 G C -0.843 174.113 174.900 0.092 0.000 1.353 44 G CA -0.864 44.276 45.100 0.066 0.000 1.051 44 G HN 0.386 nan 8.290 nan 0.000 0.553 45 L N 1.018 122.298 121.223 0.096 0.000 2.367 45 L HA 0.324 4.663 4.340 -0.001 0.000 0.275 45 L C 0.006 176.976 176.870 0.166 0.000 1.129 45 L CA -0.304 54.621 54.840 0.141 0.000 0.839 45 L CB 0.737 42.881 42.059 0.142 0.000 1.133 45 L HN 0.162 nan 8.230 nan 0.000 0.453 46 K N 2.796 123.307 120.400 0.185 0.000 2.270 46 K HA 0.233 4.553 4.320 -0.001 0.000 0.255 46 K C -1.144 175.571 176.600 0.192 0.000 0.936 46 K CA -0.588 55.829 56.287 0.217 0.000 0.809 46 K CB 2.197 34.864 32.500 0.278 0.000 1.131 46 K HN 0.473 nan 8.250 nan 0.000 0.427 47 W N 4.591 125.910 121.300 0.031 0.000 2.335 47 W HA 0.250 4.909 4.660 -0.001 0.000 0.306 47 W C 0.469 176.904 176.519 -0.141 0.000 1.216 47 W CA -0.364 56.964 57.345 -0.029 0.000 1.237 47 W CB 0.351 29.811 29.460 -0.000 0.000 1.243 47 W HN 0.655 nan 8.180 nan 0.000 0.493 48 I N 4.533 124.635 120.570 -0.780 0.000 2.296 48 I HA 0.290 4.459 4.170 -0.001 0.000 0.242 48 I C 1.497 177.015 176.117 -0.999 0.000 1.087 48 I CA 1.250 61.969 61.300 -0.969 0.000 1.393 48 I CB -0.444 37.102 38.000 -0.757 0.000 1.093 48 I HN 0.589 nan 8.210 nan 0.000 0.421 49 G N 0.367 108.239 108.800 -1.546 0.000 2.317 49 G HA2 0.440 4.399 3.960 -0.001 0.000 0.293 49 G HA3 0.440 4.399 3.960 -0.001 0.000 0.293 49 G C -1.614 172.820 174.900 -0.777 0.000 1.287 49 G CA -0.820 43.337 45.100 -1.572 0.000 0.850 49 G HN 0.263 nan 8.290 nan 0.000 0.515 50 R N -1.155 119.137 120.500 -0.346 0.000 2.707 50 R HA 0.831 5.170 4.340 -0.001 0.000 0.272 50 R C -1.713 174.634 176.300 0.079 0.000 1.011 50 R CA -0.980 55.110 56.100 -0.017 0.000 0.893 50 R CB 2.056 32.371 30.300 0.025 0.000 1.233 50 R HN 0.909 nan 8.270 nan 0.000 0.464 51 I N 1.341 122.103 120.570 0.319 0.000 2.828 51 I HA 0.451 4.620 4.170 -0.001 0.000 0.302 51 I C -1.729 174.704 176.117 0.528 0.000 1.101 51 I CA -1.315 60.214 61.300 0.380 0.000 1.031 51 I CB 2.496 40.612 38.000 0.193 0.000 1.231 51 I HN 0.800 nan 8.210 nan 0.000 0.427 52 Y N 8.497 128.893 120.300 0.161 0.000 2.478 52 Y HA 0.483 5.032 4.550 -0.001 0.000 0.329 52 Y C -2.238 173.521 175.900 -0.235 0.000 0.967 52 Y CA -2.216 55.700 58.100 -0.307 0.000 1.255 52 Y CB 1.204 39.140 38.460 -0.874 0.000 1.103 52 Y HN 0.413 nan 8.280 nan 0.000 0.497 53 P HA -0.221 nan 4.420 nan 0.000 0.216 53 P C 1.635 178.694 177.300 -0.401 0.000 1.157 53 P CA 2.786 65.561 63.100 -0.542 0.000 0.880 53 P CB 0.184 31.269 31.700 -1.024 0.000 0.791 54 G N 0.366 108.788 108.800 -0.629 0.000 2.703 54 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.222 54 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.222 54 G C 1.100 175.967 174.900 -0.056 0.000 1.183 54 G CA 1.966 46.906 45.100 -0.266 0.000 0.775 54 G HN 0.439 nan 8.290 nan 0.000 0.615 55 N N -1.451 117.272 118.700 0.038 0.000 2.159 55 N HA 0.326 5.066 4.740 -0.001 0.000 0.217 55 N C 1.330 176.877 175.510 0.062 0.000 1.223 55 N CA 0.893 53.978 53.050 0.058 0.000 0.896 55 N CB 0.212 38.747 38.487 0.080 0.000 1.064 55 N HN 0.869 nan 8.380 nan 0.000 0.518 56 G N 0.106 108.940 108.800 0.057 0.000 2.159 56 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.256 56 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.256 56 G C -0.352 174.620 174.900 0.120 0.000 0.977 56 G CA -0.032 45.116 45.100 0.080 0.000 0.652 56 G HN 0.537 nan 8.290 nan 0.000 0.531 57 N N 1.423 120.216 118.700 0.155 0.000 2.454 57 N HA 0.488 5.228 4.740 -0.001 0.000 0.260 57 N C 0.500 176.180 175.510 0.284 0.000 1.218 57 N CA 1.324 54.496 53.050 0.203 0.000 0.904 57 N CB 0.618 39.229 38.487 0.206 0.000 1.065 57 N HN 0.569 nan 8.380 nan 0.000 0.462 58 T N -0.384 114.277 114.554 0.178 0.000 2.900 58 T HA 0.553 4.903 4.350 -0.001 0.000 0.295 58 T C -0.754 173.921 174.700 -0.041 0.000 1.044 58 T CA -1.091 61.010 62.100 0.002 0.000 0.995 58 T CB 0.997 69.723 68.868 -0.238 0.000 1.072 58 T HN 0.450 nan 8.240 nan 0.000 0.473 59 N N 0.907 119.507 118.700 -0.166 0.000 2.352 59 N HA 0.490 5.229 4.740 -0.001 0.000 0.291 59 N C -1.802 173.632 175.510 -0.126 0.000 1.040 59 N CA -0.699 52.336 53.050 -0.024 0.000 0.864 59 N CB 1.764 40.266 38.487 0.024 0.000 1.440 59 N HN 0.520 nan 8.380 nan 0.000 0.483 60 Y N 0.581 120.932 120.300 0.084 0.000 2.446 60 Y HA 0.297 4.846 4.550 -0.001 0.000 0.338 60 Y C 0.337 176.313 175.900 0.126 0.000 1.055 60 Y CA -0.991 57.112 58.100 0.006 0.000 1.101 60 Y CB 1.075 39.552 38.460 0.029 0.000 1.221 60 Y HN 0.477 nan 8.280 nan 0.000 0.460 61 N N 2.688 121.561 118.700 0.289 0.000 2.442 61 N HA -0.058 4.681 4.740 -0.001 0.000 0.265 61 N C 1.089 176.797 175.510 0.330 0.000 1.138 61 N CA 0.323 53.616 53.050 0.405 0.000 0.956 61 N CB 0.737 39.497 38.487 0.454 0.000 1.067 61 N HN 0.943 nan 8.380 nan 0.000 0.474 62 E N 4.000 124.347 120.200 0.245 0.000 2.208 62 E HA -0.283 4.067 4.350 -0.001 0.000 0.202 62 E C 0.404 177.063 176.600 0.098 0.000 1.014 62 E CA 1.386 57.876 56.400 0.150 0.000 0.819 62 E CB 0.138 29.906 29.700 0.113 0.000 0.735 62 E HN 0.624 nan 8.360 nan 0.000 0.469 63 K N -0.879 119.596 120.400 0.125 0.000 2.362 63 K HA -0.092 4.228 4.320 -0.001 0.000 0.200 63 K C 1.132 177.547 176.600 -0.307 0.000 1.046 63 K CA 0.791 57.049 56.287 -0.049 0.000 0.952 63 K CB 0.023 32.503 32.500 -0.033 0.000 0.753 63 K HN 0.208 nan 8.250 nan 0.000 0.466 64 F N 1.079 121.044 119.950 0.024 0.000 2.682 64 F HA 0.160 4.687 4.527 -0.001 0.000 0.308 64 F C 0.546 176.270 175.800 -0.125 0.000 1.093 64 F CA -0.656 57.334 58.000 -0.017 0.000 1.244 64 F CB 0.317 39.328 39.000 0.020 0.000 1.052 64 F HN -0.238 nan 8.300 nan 0.000 0.573 65 K N 0.641 121.020 120.400 -0.035 0.000 2.472 65 K HA 0.306 4.625 4.320 -0.001 0.000 0.280 65 K C 1.345 177.823 176.600 -0.202 0.000 1.028 65 K CA 1.293 57.458 56.287 -0.202 0.000 1.045 65 K CB 0.058 32.504 32.500 -0.090 0.000 0.902 65 K HN 0.389 nan 8.250 nan 0.000 0.478 66 G N 3.868 112.500 108.800 -0.280 0.000 2.579 66 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.222 66 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.222 66 G C 0.991 175.805 174.900 -0.142 0.000 1.201 66 G CA 0.540 45.532 45.100 -0.181 0.000 0.710 66 G HN 0.669 nan 8.290 nan 0.000 0.516 67 K N 1.910 122.241 120.400 -0.115 0.000 2.025 67 K HA 0.485 4.804 4.320 -0.001 0.000 0.207 67 K C 1.312 177.881 176.600 -0.051 0.000 1.049 67 K CA 2.150 58.398 56.287 -0.064 0.000 0.933 67 K CB -0.506 31.973 32.500 -0.035 0.000 0.714 67 K HN 1.351 nan 8.250 nan 0.000 0.438 68 A N -0.052 122.744 122.820 -0.040 0.000 2.330 68 A HA 0.596 4.915 4.320 -0.001 0.000 0.327 68 A C -1.045 176.493 177.584 -0.076 0.000 1.155 68 A CA -0.600 51.413 52.037 -0.040 0.000 0.803 68 A CB 1.371 20.410 19.000 0.064 0.000 1.208 68 A HN 0.225 nan 8.150 nan 0.000 0.477 69 T N 2.915 117.451 114.554 -0.029 0.000 2.840 69 T HA 0.496 4.846 4.350 -0.001 0.000 0.287 69 T C -0.887 173.849 174.700 0.060 0.000 0.991 69 T CA -0.263 61.877 62.100 0.066 0.000 0.964 69 T CB 0.671 69.534 68.868 -0.009 0.000 0.954 69 T HN 0.348 nan 8.240 nan 0.000 0.438 70 L N 4.145 125.480 121.223 0.186 0.000 2.295 70 L HA 0.735 5.074 4.340 -0.001 0.000 0.285 70 L C 0.799 177.728 176.870 0.099 0.000 1.035 70 L CA -0.040 54.825 54.840 0.042 0.000 0.806 70 L CB 1.326 43.375 42.059 -0.015 0.000 1.214 70 L HN 0.899 nan 8.230 nan 0.000 0.426 71 T N 0.220 114.852 114.554 0.130 0.000 2.864 71 T HA 0.988 5.338 4.350 -0.001 0.000 0.299 71 T C -0.786 174.086 174.700 0.287 0.000 1.166 71 T CA -0.662 61.543 62.100 0.175 0.000 1.007 71 T CB 2.089 71.040 68.868 0.138 0.000 1.219 71 T HN 0.760 nan 8.240 nan 0.000 0.506 72 A N 0.576 123.561 122.820 0.275 0.000 2.566 72 A HA 0.814 5.134 4.320 -0.001 0.000 0.292 72 A C -1.795 175.987 177.584 0.331 0.000 1.112 72 A CA -0.707 51.548 52.037 0.364 0.000 0.707 72 A CB 1.985 21.152 19.000 0.278 0.000 1.302 72 A HN 0.933 nan 8.150 nan 0.000 0.409 73 D N 0.187 120.816 120.400 0.382 0.000 2.386 73 D HA 0.334 4.974 4.640 -0.001 0.000 0.247 73 D C 0.371 176.794 176.300 0.206 0.000 1.336 73 D CA -0.381 53.764 54.000 0.243 0.000 0.976 73 D CB 1.075 42.028 40.800 0.254 0.000 1.257 73 D HN 0.429 nan 8.370 nan 0.000 0.570 74 K N 0.981 121.511 120.400 0.216 0.000 2.057 74 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 74 K C 1.984 178.610 176.600 0.044 0.000 1.049 74 K CA 1.363 57.776 56.287 0.210 0.000 0.931 74 K CB -0.051 32.534 32.500 0.141 0.000 0.714 74 K HN 0.464 nan 8.250 nan 0.000 0.440 75 S N 1.218 116.935 115.700 0.027 0.000 2.389 75 S HA -0.228 4.242 4.470 -0.001 0.000 0.231 75 S C 1.923 176.491 174.600 -0.052 0.000 1.052 75 S CA 2.124 60.319 58.200 -0.009 0.000 1.053 75 S CB -0.415 62.787 63.200 0.003 0.000 0.886 75 S HN 0.361 nan 8.310 nan 0.000 0.456 76 S N 0.256 115.908 115.700 -0.079 0.000 2.539 76 S HA 0.303 4.772 4.470 -0.001 0.000 0.221 76 S C 0.240 174.646 174.600 -0.324 0.000 0.987 76 S CA 0.051 58.167 58.200 -0.140 0.000 0.929 76 S CB -0.783 62.372 63.200 -0.074 0.000 0.832 76 S HN 0.693 nan 8.310 nan 0.000 0.492 77 N N 0.846 119.231 118.700 -0.525 0.000 2.727 77 N HA -0.126 4.614 4.740 -0.001 0.000 0.251 77 N C -1.153 173.507 175.510 -1.416 0.000 1.040 77 N CA 1.032 53.314 53.050 -1.281 0.000 0.712 77 N CB -1.714 36.317 38.487 -0.760 0.000 0.912 77 N HN 0.418 nan 8.380 nan 0.000 0.545 78 T N -0.304 113.631 114.554 -1.033 0.000 2.921 78 T HA 0.754 5.104 4.350 -0.001 0.000 0.297 78 T C -0.241 174.313 174.700 -0.243 0.000 1.013 78 T CA -0.265 61.487 62.100 -0.580 0.000 0.990 78 T CB 1.852 70.478 68.868 -0.403 0.000 1.023 78 T HN 0.368 nan 8.240 nan 0.000 0.447 79 A N 2.708 125.480 122.820 -0.080 0.000 2.312 79 A HA 0.876 5.195 4.320 -0.001 0.000 0.328 79 A C -1.517 176.011 177.584 -0.095 0.000 1.158 79 A CA -0.555 51.605 52.037 0.204 0.000 0.821 79 A CB 0.619 19.910 19.000 0.485 0.000 1.170 79 A HN 0.793 nan 8.150 nan 0.000 0.490 80 Y N -0.101 120.349 120.300 0.249 0.000 2.524 80 Y HA 0.672 5.221 4.550 -0.001 0.000 0.344 80 Y C 0.051 175.717 175.900 -0.388 0.000 1.012 80 Y CA -0.697 57.404 58.100 0.000 0.000 1.068 80 Y CB 2.328 40.767 38.460 -0.036 0.000 1.249 80 Y HN 0.684 nan 8.280 nan 0.000 0.468 81 M N 2.807 122.070 119.600 -0.561 0.000 2.151 81 M HA 0.364 4.844 4.480 -0.001 0.000 0.290 81 M C -1.719 174.325 176.300 -0.425 0.000 0.965 81 M CA -0.453 54.356 55.300 -0.819 0.000 0.930 81 M CB 1.559 33.183 32.600 -1.627 0.000 1.560 81 M HN 0.793 nan 8.290 nan 0.000 0.438 82 Q N 4.928 124.564 119.800 -0.274 0.000 2.290 82 Q HA 0.614 4.953 4.340 -0.001 0.000 0.259 82 Q C -1.928 173.955 176.000 -0.194 0.000 0.941 82 Q CA -0.576 55.112 55.803 -0.193 0.000 0.912 82 Q CB 1.450 30.115 28.738 -0.122 0.000 1.244 82 Q HN 0.799 nan 8.270 nan 0.000 0.441 83 L N 2.876 123.983 121.223 -0.194 0.000 2.341 83 L HA 0.560 4.900 4.340 -0.001 0.000 0.278 83 L C -0.297 176.511 176.870 -0.104 0.000 1.005 83 L CA -0.527 54.219 54.840 -0.157 0.000 0.818 83 L CB 1.865 43.794 42.059 -0.218 0.000 1.259 83 L HN 0.723 nan 8.230 nan 0.000 0.418 84 S N 0.154 115.809 115.700 -0.075 0.000 2.745 84 S HA 0.512 4.981 4.470 -0.001 0.000 0.306 84 S C 0.232 174.807 174.600 -0.043 0.000 1.137 84 S CA -0.395 57.770 58.200 -0.059 0.000 0.900 84 S CB 1.634 64.797 63.200 -0.061 0.000 1.176 84 S HN 0.674 nan 8.310 nan 0.000 0.520 85 S N -0.312 115.367 115.700 -0.035 0.000 3.631 85 S HA -0.149 4.320 4.470 -0.001 0.000 0.366 85 S C -0.113 174.477 174.600 -0.015 0.000 0.993 85 S CA 0.035 58.220 58.200 -0.025 0.000 1.167 85 S CB -2.115 61.065 63.200 -0.032 0.000 0.909 85 S HN 0.627 nan 8.310 nan 0.000 0.478 86 L N 2.228 123.445 121.223 -0.009 0.000 2.453 86 L HA 0.447 4.787 4.340 -0.001 0.000 0.272 86 L C 1.095 177.978 176.870 0.020 0.000 1.182 86 L CA 0.692 55.537 54.840 0.008 0.000 0.858 86 L CB 0.740 42.804 42.059 0.009 0.000 1.120 86 L HN 0.644 nan 8.230 nan 0.000 0.474 87 T N -2.703 111.871 114.554 0.033 0.000 2.812 87 T HA 0.226 4.576 4.350 -0.001 0.000 0.294 87 T C 0.848 175.584 174.700 0.060 0.000 1.159 87 T CA -0.141 61.982 62.100 0.039 0.000 1.008 87 T CB 1.419 70.302 68.868 0.025 0.000 1.289 87 T HN 0.516 nan 8.240 nan 0.000 0.514 88 S N 0.290 116.028 115.700 0.063 0.000 2.442 88 S HA -0.150 4.320 4.470 -0.001 0.000 0.236 88 S C 2.178 176.827 174.600 0.082 0.000 1.007 88 S CA 1.258 59.506 58.200 0.080 0.000 0.965 88 S CB -1.284 61.961 63.200 0.076 0.000 0.773 88 S HN 1.371 nan 8.310 nan 0.000 0.504 89 V N -0.066 119.888 119.914 0.067 0.000 3.078 89 V HA -0.016 4.104 4.120 -0.001 0.000 0.265 89 V C 1.284 177.441 176.094 0.105 0.000 1.122 89 V CA 1.766 64.108 62.300 0.070 0.000 1.141 89 V CB -0.763 31.087 31.823 0.045 0.000 0.735 89 V HN 0.258 nan 8.190 nan 0.000 0.498 90 D N 0.612 121.086 120.400 0.122 0.000 2.349 90 D HA 0.100 4.739 4.640 -0.001 0.000 0.224 90 D C 0.920 177.372 176.300 0.253 0.000 1.029 90 D CA 0.423 54.545 54.000 0.204 0.000 0.879 90 D CB 0.202 41.098 40.800 0.160 0.000 0.906 90 D HN 0.498 nan 8.370 nan 0.000 0.528 91 S N 0.483 116.283 115.700 0.168 0.000 2.516 91 S HA 0.482 4.952 4.470 -0.001 0.000 0.282 91 S C 0.295 174.956 174.600 0.102 0.000 1.286 91 S CA -0.225 58.064 58.200 0.148 0.000 1.066 91 S CB 1.013 64.283 63.200 0.117 0.000 0.884 91 S HN 0.372 nan 8.310 nan 0.000 0.491 92 A N 3.197 126.058 122.820 0.068 0.000 2.343 92 A HA 0.524 4.844 4.320 -0.001 0.000 0.296 92 A C -1.446 176.016 177.584 -0.204 0.000 1.020 92 A CA -0.738 51.234 52.037 -0.108 0.000 0.579 92 A CB 0.357 19.202 19.000 -0.259 0.000 1.441 92 A HN 0.523 nan 8.150 nan 0.000 0.552 93 V N 0.737 120.478 119.914 -0.289 0.000 2.465 93 V HA 0.517 4.637 4.120 -0.001 0.000 0.279 93 V C -1.061 174.698 176.094 -0.557 0.000 1.045 93 V CA 0.018 62.115 62.300 -0.337 0.000 0.938 93 V CB 0.786 32.411 31.823 -0.331 0.000 0.986 93 V HN 0.649 nan 8.190 nan 0.000 0.467 94 Y N 4.112 124.271 120.300 -0.236 0.000 2.352 94 Y HA 0.667 5.216 4.550 -0.001 0.000 0.339 94 Y C -0.286 175.520 175.900 -0.156 0.000 0.992 94 Y CA -0.538 57.519 58.100 -0.072 0.000 1.100 94 Y CB 1.616 40.131 38.460 0.091 0.000 1.192 94 Y HN 0.493 nan 8.280 nan 0.000 0.458 95 F N 1.908 122.051 119.950 0.320 0.000 2.522 95 F HA 0.642 5.169 4.527 -0.001 0.000 0.324 95 F C -0.189 175.532 175.800 -0.132 0.000 1.077 95 F CA -1.129 56.979 58.000 0.180 0.000 0.944 95 F CB 1.381 40.578 39.000 0.328 0.000 1.175 95 F HN 0.504 nan 8.300 nan 0.000 0.468 96 c N 1.162 119.595 118.600 -0.279 0.000 2.456 96 c HA 1.014 5.584 4.570 -0.001 0.000 0.325 96 c C -0.399 173.290 174.090 -0.668 0.000 1.217 96 c CA -0.744 54.978 56.329 -1.012 0.000 1.687 96 c CB 0.282 41.944 42.510 -1.414 0.000 2.270 96 c HN 1.119 nan 8.230 nan 0.000 0.499 97 A N 2.340 124.678 122.820 -0.803 0.000 2.604 97 A HA 0.887 5.207 4.320 -0.001 0.000 0.295 97 A C -0.131 177.135 177.584 -0.531 0.000 1.067 97 A CA 0.106 51.605 52.037 -0.897 0.000 0.683 97 A CB 0.964 18.732 19.000 -2.054 0.000 1.281 97 A HN 1.648 nan 8.150 nan 0.000 0.407 98 T N -1.063 113.285 114.554 -0.344 0.000 2.862 98 T HA 0.516 4.866 4.350 -0.001 0.000 0.276 98 T C 1.152 175.798 174.700 -0.091 0.000 0.974 98 T CA 0.426 62.450 62.100 -0.127 0.000 0.966 98 T CB 1.097 69.931 68.868 -0.056 0.000 1.072 98 T HN 0.521 nan 8.240 nan 0.000 0.538 99 S N 0.234 115.964 115.700 0.050 0.000 2.371 99 S HA 0.066 4.536 4.470 -0.001 0.000 0.224 99 S C 1.416 176.028 174.600 0.020 0.000 1.029 99 S CA 0.470 58.707 58.200 0.062 0.000 0.978 99 S CB -0.344 62.984 63.200 0.214 0.000 0.833 99 S HN 0.770 nan 8.310 nan 0.000 0.466 105 Y N -0.359 119.960 120.300 0.032 0.000 2.442 105 Y HA 0.687 5.237 4.550 -0.000 0.000 0.344 105 Y C -0.544 175.388 175.900 0.053 0.000 0.976 105 Y CA -0.472 57.679 58.100 0.085 0.000 1.040 105 Y CB 1.772 40.180 38.460 -0.088 0.000 1.228 105 Y HN 0.631 nan 8.280 nan 0.000 0.451 106 W N 1.076 122.420 121.300 0.075 0.000 2.781 106 W HA 0.698 5.358 4.660 -0.001 0.000 0.345 106 W C 0.322 176.876 176.519 0.058 0.000 1.085 106 W CA -1.228 56.127 57.345 0.017 0.000 1.198 106 W CB 1.362 30.781 29.460 -0.069 0.000 1.423 106 W HN 0.659 nan 8.180 nan 0.000 0.532 107 G N 1.146 110.094 108.800 0.247 0.000 2.599 107 G HA2 0.242 4.201 3.960 -0.001 0.000 0.264 107 G HA3 0.242 4.201 3.960 -0.001 0.000 0.264 107 G C 0.579 175.694 174.900 0.359 0.000 1.200 107 G CA -0.396 44.816 45.100 0.186 0.000 0.896 107 G HN 0.517 nan 8.290 nan 0.000 0.536 108 Q N -0.124 119.829 119.800 0.254 0.000 2.444 108 Q HA 0.231 4.570 4.340 -0.001 0.000 0.206 108 Q C 0.776 176.941 176.000 0.274 0.000 0.948 108 Q CA 0.832 56.801 55.803 0.277 0.000 0.946 108 Q CB -0.237 28.605 28.738 0.174 0.000 1.027 108 Q HN 1.794 nan 8.270 nan 0.000 0.513 109 G N 0.470 109.371 108.800 0.170 0.000 2.895 109 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.686 109 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.686 109 G C -0.916 173.887 174.900 -0.160 0.000 1.108 109 G CA -0.223 44.679 45.100 -0.330 0.000 0.761 109 G HN 0.186 nan 8.290 nan 0.000 0.611 110 T N 2.295 116.761 114.554 -0.146 0.000 2.792 110 T HA 0.542 4.891 4.350 -0.001 0.000 0.280 110 T C -0.072 174.627 174.700 -0.001 0.000 0.990 110 T CA -0.437 61.656 62.100 -0.011 0.000 0.960 110 T CB 1.555 70.475 68.868 0.088 0.000 0.939 110 T HN 1.088 nan 8.240 nan 0.000 0.439 111 L N 5.330 126.547 121.223 -0.009 0.000 2.257 111 L HA 0.681 5.021 4.340 -0.001 0.000 0.290 111 L C -1.058 175.836 176.870 0.040 0.000 1.044 111 L CA -0.755 54.083 54.840 -0.003 0.000 0.810 111 L CB 0.565 42.601 42.059 -0.038 0.000 1.193 111 L HN 0.529 nan 8.230 nan 0.000 0.425 112 L N 5.120 126.406 121.223 0.104 0.000 2.313 112 L HA 0.668 5.007 4.340 -0.001 0.000 0.283 112 L C -0.594 176.332 176.870 0.092 0.000 1.013 112 L CA 0.288 55.199 54.840 0.119 0.000 0.816 112 L CB 1.779 43.978 42.059 0.233 0.000 1.236 112 L HN 0.678 nan 8.230 nan 0.000 0.419 113 T N 4.959 119.544 114.554 0.051 0.000 2.833 113 T HA 0.496 4.846 4.350 -0.001 0.000 0.297 113 T C -0.630 174.122 174.700 0.086 0.000 1.015 113 T CA -0.359 61.774 62.100 0.055 0.000 0.963 113 T CB 1.143 69.993 68.868 -0.030 0.000 0.955 113 T HN 0.365 nan 8.240 nan 0.000 0.449 114 V N 3.591 123.571 119.914 0.111 0.000 2.383 114 V HA 0.778 4.898 4.120 -0.001 0.000 0.275 114 V C 0.263 176.441 176.094 0.140 0.000 1.036 114 V CA -0.321 62.044 62.300 0.107 0.000 0.889 114 V CB 0.997 32.874 31.823 0.090 0.000 0.985 114 V HN 0.943 nan 8.190 nan 0.000 0.459 115 S N 3.547 119.340 115.700 0.155 0.000 2.578 115 S HA 0.655 5.124 4.470 -0.001 0.000 0.272 115 S C 0.462 175.148 174.600 0.142 0.000 1.145 115 S CA 0.215 58.525 58.200 0.183 0.000 0.835 115 S CB 1.810 65.227 63.200 0.361 0.000 1.104 115 S HN 0.946 nan 8.310 nan 0.000 0.458 116 A N 2.028 124.900 122.820 0.086 0.000 2.021 116 A HA 0.669 4.988 4.320 -0.001 0.000 0.216 116 A C 1.342 178.943 177.584 0.029 0.000 1.163 116 A CA 0.929 52.995 52.037 0.048 0.000 0.676 116 A CB -1.092 17.918 19.000 0.016 0.000 0.818 116 A HN 1.641 nan 8.150 nan 0.000 0.453 117 A N 0.904 123.713 122.820 -0.019 0.000 2.520 117 A HA 0.385 4.704 4.320 -0.001 0.000 0.235 117 A C 0.463 178.061 177.584 0.024 0.000 1.065 117 A CA 0.265 52.209 52.037 -0.154 0.000 0.764 117 A CB -0.111 18.505 19.000 -0.641 0.000 1.002 117 A HN 0.634 nan 8.150 nan 0.000 0.502 118 K N 0.904 121.305 120.400 0.003 0.000 2.098 118 K HA 0.516 4.835 4.320 -0.001 0.000 0.257 118 K C -0.353 176.395 176.600 0.248 0.000 0.999 118 K CA -0.423 55.932 56.287 0.113 0.000 0.924 118 K CB 0.281 32.817 32.500 0.060 0.000 1.028 118 K HN 0.474 nan 8.250 nan 0.000 0.466 119 T N 1.452 116.157 114.554 0.252 0.000 2.928 119 T HA 0.087 4.437 4.350 -0.001 0.000 0.305 119 T C -0.287 174.585 174.700 0.287 0.000 1.035 119 T CA -0.262 62.026 62.100 0.313 0.000 1.145 119 T CB 0.404 69.379 68.868 0.178 0.000 0.963 119 T HN 0.557 nan 8.240 nan 0.000 0.545 120 T N 5.828 120.620 114.554 0.397 0.000 2.890 120 T HA 0.447 4.796 4.350 -0.001 0.000 0.295 120 T C -2.523 172.393 174.700 0.360 0.000 0.993 120 T CA -1.197 61.085 62.100 0.303 0.000 0.979 120 T CB 1.769 70.790 68.868 0.254 0.000 0.967 120 T HN 0.402 nan 8.240 nan 0.000 0.441 121 P HA 0.349 nan 4.420 nan 0.000 0.277 121 P C -2.804 174.569 177.300 0.121 0.000 1.240 121 P CA -1.836 61.428 63.100 0.273 0.000 0.798 121 P CB 0.233 32.038 31.700 0.176 0.000 0.979 122 P HA 0.127 nan 4.420 nan 0.000 0.277 122 P C -0.450 176.810 177.300 -0.068 0.000 1.240 122 P CA -0.211 62.888 63.100 -0.002 0.000 0.798 122 P CB 0.582 32.196 31.700 -0.144 0.000 0.979 123 S N 1.089 116.721 115.700 -0.114 0.000 2.404 123 S HA 0.268 4.738 4.470 -0.001 0.000 0.309 123 S C 0.086 174.307 174.600 -0.632 0.000 1.076 123 S CA -0.515 57.494 58.200 -0.320 0.000 1.095 123 S CB -0.050 63.000 63.200 -0.250 0.000 0.972 123 S HN 0.165 nan 8.310 nan 0.000 0.484 124 V N 5.766 125.355 119.914 -0.542 0.000 2.383 124 V HA 0.389 4.509 4.120 -0.001 0.000 0.275 124 V C -0.873 174.931 176.094 -0.483 0.000 1.036 124 V CA -0.465 61.567 62.300 -0.446 0.000 0.889 124 V CB 0.144 31.824 31.823 -0.238 0.000 0.985 124 V HN 0.774 nan 8.190 nan 0.000 0.459 125 Y N 6.220 126.529 120.300 0.014 0.000 2.376 125 Y HA 0.500 5.050 4.550 -0.001 0.000 0.340 125 Y C -2.112 173.808 175.900 0.033 0.000 0.965 125 Y CA -2.758 55.356 58.100 0.024 0.000 1.078 125 Y CB 2.451 40.931 38.460 0.033 0.000 1.193 125 Y HN 0.442 nan 8.280 nan 0.000 0.452 126 P HA 0.208 nan 4.420 nan 0.000 0.274 126 P C -1.015 176.384 177.300 0.164 0.000 1.237 126 P CA -0.178 63.011 63.100 0.150 0.000 0.793 126 P CB 1.704 33.478 31.700 0.122 0.000 0.977 127 L N 1.167 122.494 121.223 0.174 0.000 2.442 127 L HA 0.533 4.873 4.340 -0.001 0.000 0.261 127 L C 0.118 177.064 176.870 0.127 0.000 1.000 127 L CA -0.698 54.229 54.840 0.145 0.000 0.882 127 L CB 1.455 43.611 42.059 0.161 0.000 1.207 127 L HN 0.367 nan 8.230 nan 0.000 0.443 128 A N 4.580 127.456 122.820 0.094 0.000 2.312 128 A HA 0.906 5.225 4.320 -0.001 0.000 0.326 128 A C -2.390 175.226 177.584 0.055 0.000 1.172 128 A CA -1.440 50.642 52.037 0.075 0.000 0.821 128 A CB 0.549 19.588 19.000 0.065 0.000 1.166 128 A HN 0.360 nan 8.150 nan 0.000 0.493 129 P HA 0.290 nan 4.420 nan 0.000 0.272 129 P C 0.296 177.611 177.300 0.026 0.000 1.223 129 P CA 0.220 63.340 63.100 0.032 0.000 0.784 129 P CB 0.945 32.661 31.700 0.026 0.000 0.923 137 S N 0.388 116.087 115.700 -0.002 0.000 2.462 137 S HA -0.060 4.409 4.470 -0.001 0.000 0.219 137 S C 0.836 175.432 174.600 -0.007 0.000 1.048 137 S CA 0.859 59.057 58.200 -0.004 0.000 1.119 137 S CB -0.234 62.963 63.200 -0.005 0.000 1.100 137 S HN 0.425 nan 8.310 nan 0.000 0.411 138 M N 1.667 121.262 119.600 -0.010 0.000 2.291 138 M HA 0.637 5.116 4.480 -0.001 0.000 0.324 138 M C -0.251 176.040 176.300 -0.014 0.000 1.148 138 M CA -0.565 54.725 55.300 -0.016 0.000 1.104 138 M CB 1.155 33.744 32.600 -0.019 0.000 1.483 138 M HN 0.415 nan 8.290 nan 0.000 0.467 139 V N 1.445 121.347 119.914 -0.021 0.000 2.760 139 V HA 0.567 4.686 4.120 -0.001 0.000 0.309 139 V C -0.763 175.312 176.094 -0.031 0.000 1.077 139 V CA -0.316 61.974 62.300 -0.016 0.000 0.910 139 V CB 2.417 34.234 31.823 -0.009 0.000 1.008 139 V HN 0.938 nan 8.190 nan 0.000 0.424 140 T N 7.986 122.529 114.554 -0.018 0.000 2.837 140 T HA 0.698 5.048 4.350 -0.001 0.000 0.285 140 T C -0.383 174.309 174.700 -0.013 0.000 0.984 140 T CA -0.134 61.950 62.100 -0.027 0.000 1.049 140 T CB 0.874 69.746 68.868 0.005 0.000 0.947 140 T HN 0.594 nan 8.240 nan 0.000 0.472 141 L N 1.431 122.625 121.223 -0.048 0.000 2.309 141 L HA 0.938 5.278 4.340 -0.001 0.000 0.261 141 L C 0.500 177.431 176.870 0.102 0.000 1.021 141 L CA -1.060 53.797 54.840 0.028 0.000 0.823 141 L CB 2.323 44.396 42.059 0.025 0.000 1.366 141 L HN 0.800 nan 8.230 nan 0.000 0.423 142 G N -0.741 108.233 108.800 0.291 0.000 2.727 142 G HA2 0.627 4.586 3.960 -0.001 0.000 0.289 142 G HA3 0.627 4.586 3.960 -0.001 0.000 0.289 142 G C -2.148 173.038 174.900 0.477 0.000 1.418 142 G CA -0.363 45.009 45.100 0.454 0.000 0.818 142 G HN 0.579 nan 8.290 nan 0.000 0.486 143 c N -0.347 118.479 118.600 0.377 0.000 2.535 143 c HA 0.654 5.224 4.570 -0.001 0.000 0.319 143 c C -0.708 173.472 174.090 0.150 0.000 1.171 143 c CA -0.585 55.835 56.329 0.152 0.000 1.394 143 c CB 0.878 43.322 42.510 -0.111 0.000 1.990 143 c HN 0.742 nan 8.230 nan 0.000 0.466 144 L N 4.589 125.894 121.223 0.137 0.000 2.272 144 L HA 0.674 5.014 4.340 -0.001 0.000 0.289 144 L C -0.555 176.354 176.870 0.065 0.000 1.032 144 L CA 0.144 55.074 54.840 0.151 0.000 0.810 144 L CB 1.258 43.457 42.059 0.234 0.000 1.205 144 L HN 0.499 nan 8.230 nan 0.000 0.422 145 V N 6.084 126.047 119.914 0.081 0.000 2.294 145 V HA 0.412 4.532 4.120 -0.001 0.000 0.272 145 V C 0.067 176.264 176.094 0.170 0.000 1.027 145 V CA -0.568 61.763 62.300 0.051 0.000 0.823 145 V CB 0.769 32.614 31.823 0.038 0.000 1.030 145 V HN 0.767 nan 8.190 nan 0.000 0.457 146 K N 3.251 123.703 120.400 0.087 0.000 2.259 146 K HA 0.652 4.971 4.320 -0.001 0.000 0.249 146 K C 0.768 177.440 176.600 0.120 0.000 0.942 146 K CA 0.044 56.408 56.287 0.129 0.000 0.816 146 K CB 1.720 34.321 32.500 0.167 0.000 1.155 146 K HN 0.788 nan 8.250 nan 0.000 0.428 147 G N 3.110 111.948 108.800 0.064 0.000 2.366 147 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.299 147 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.299 147 G C -0.614 174.332 174.900 0.077 0.000 1.020 147 G CA 1.214 46.334 45.100 0.032 0.000 1.026 147 G HN 0.622 nan 8.290 nan 0.000 0.512 148 Y N -2.077 118.255 120.300 0.054 0.000 2.631 148 Y HA 0.894 5.443 4.550 -0.001 0.000 0.328 148 Y C -0.338 175.712 175.900 0.250 0.000 1.118 148 Y CA -3.083 55.025 58.100 0.014 0.000 1.206 148 Y CB 1.414 39.686 38.460 -0.314 0.000 1.337 148 Y HN 0.544 nan 8.280 nan 0.000 0.515 149 F N 2.169 122.303 119.950 0.306 0.000 2.680 149 F HA 0.527 5.054 4.527 -0.001 0.000 0.315 149 F C -3.150 172.942 175.800 0.487 0.000 1.099 149 F CA -1.763 56.465 58.000 0.380 0.000 1.033 149 F CB 1.947 41.073 39.000 0.210 0.000 1.285 149 F HN 0.485 nan 8.300 nan 0.000 0.457 150 P HA 0.272 nan 4.420 nan 0.000 0.310 150 P C -0.981 176.274 177.300 -0.075 0.000 1.309 150 P CA -0.211 62.386 63.100 -0.838 0.000 0.769 150 P CB 1.244 32.412 31.700 -0.887 0.000 1.327 151 E N 0.183 120.210 120.200 -0.289 0.000 2.371 151 E HA 0.250 4.600 4.350 -0.001 0.000 0.257 151 E C -1.768 174.786 176.600 -0.077 0.000 1.134 151 E CA -1.129 55.167 56.400 -0.172 0.000 0.919 151 E CB -0.147 29.314 29.700 -0.398 0.000 1.025 151 E HN 0.440 nan 8.360 nan 0.000 0.438 152 P HA 0.386 nan 4.420 nan 0.000 0.289 152 P C -0.853 176.429 177.300 -0.030 0.000 1.300 152 P CA -0.572 62.507 63.100 -0.035 0.000 0.828 152 P CB 1.494 33.168 31.700 -0.044 0.000 1.235 153 V N -0.827 119.015 119.914 -0.121 0.000 2.971 153 V HA 0.406 4.526 4.120 -0.001 0.000 0.309 153 V C -0.586 175.424 176.094 -0.139 0.000 1.130 153 V CA -0.362 61.802 62.300 -0.227 0.000 0.964 153 V CB 2.520 33.959 31.823 -0.640 0.000 1.029 153 V HN 0.595 nan 8.190 nan 0.000 0.427 154 T N 3.854 118.335 114.554 -0.122 0.000 2.770 154 T HA 0.601 4.950 4.350 -0.001 0.000 0.283 154 T C -0.658 173.975 174.700 -0.113 0.000 0.988 154 T CA -0.345 61.703 62.100 -0.087 0.000 0.957 154 T CB 1.344 70.174 68.868 -0.063 0.000 0.930 154 T HN 0.374 nan 8.240 nan 0.000 0.443 155 V N 3.640 123.497 119.914 -0.095 0.000 2.384 155 V HA 0.578 4.697 4.120 -0.001 0.000 0.287 155 V C 0.399 176.424 176.094 -0.117 0.000 1.020 155 V CA -0.538 61.675 62.300 -0.144 0.000 0.850 155 V CB 1.701 33.450 31.823 -0.123 0.000 0.987 155 V HN 0.909 nan 8.190 nan 0.000 0.436 156 T N 3.440 117.882 114.554 -0.188 0.000 2.926 156 T HA 0.651 5.001 4.350 -0.001 0.000 0.289 156 T C -1.620 172.951 174.700 -0.216 0.000 1.054 156 T CA -0.339 61.704 62.100 -0.095 0.000 1.015 156 T CB 1.432 70.268 68.868 -0.054 0.000 1.167 156 T HN 0.605 nan 8.240 nan 0.000 0.526 157 W N 2.124 123.416 121.300 -0.012 0.000 2.619 157 W HA 0.441 5.101 4.660 -0.001 0.000 0.327 157 W C -0.143 176.372 176.519 -0.006 0.000 1.027 157 W CA -0.604 56.737 57.345 -0.006 0.000 1.233 157 W CB 0.738 30.195 29.460 -0.005 0.000 1.370 157 W HN 0.636 nan 8.180 nan 0.000 0.453 158 N N 2.470 121.285 118.700 0.191 0.000 2.642 158 N HA -0.215 4.524 4.740 -0.001 0.000 0.269 158 N C 0.129 175.683 175.510 0.072 0.000 1.073 158 N CA 1.510 54.629 53.050 0.116 0.000 0.748 158 N CB -1.393 37.170 38.487 0.126 0.000 0.894 158 N HN 0.552 nan 8.380 nan 0.000 0.548 159 S N -1.205 114.515 115.700 0.033 0.000 3.367 159 S HA -0.171 4.299 4.470 -0.001 0.000 0.375 159 S C 1.505 176.121 174.600 0.028 0.000 0.962 159 S CA 2.092 60.301 58.200 0.016 0.000 1.229 159 S CB -1.426 61.780 63.200 0.010 0.000 0.905 159 S HN 1.437 nan 8.310 nan 0.000 0.482 160 G N -0.654 108.175 108.800 0.048 0.000 2.225 160 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.254 160 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.254 160 G C 1.024 175.955 174.900 0.052 0.000 0.988 160 G CA 1.045 46.174 45.100 0.048 0.000 0.625 160 G HN 0.903 nan 8.290 nan 0.000 0.527 161 S N -0.365 115.369 115.700 0.057 0.000 2.349 161 S HA 0.143 4.613 4.470 -0.001 0.000 0.216 161 S C 1.430 176.061 174.600 0.052 0.000 1.033 161 S CA 1.050 59.279 58.200 0.048 0.000 1.021 161 S CB -0.272 62.957 63.200 0.049 0.000 0.968 161 S HN 0.568 nan 8.310 nan 0.000 0.426 162 L N 2.106 123.380 121.223 0.085 0.000 2.534 162 L HA 0.079 4.418 4.340 -0.001 0.000 0.271 162 L C 1.265 178.163 176.870 0.046 0.000 1.178 162 L CA 0.141 55.015 54.840 0.056 0.000 0.907 162 L CB 1.002 43.111 42.059 0.082 0.000 1.164 162 L HN 0.554 nan 8.230 nan 0.000 0.482 163 S N 0.015 115.710 115.700 -0.007 0.000 3.148 163 S HA 0.104 4.574 4.470 -0.001 0.000 0.246 163 S C 0.588 175.150 174.600 -0.064 0.000 1.041 163 S CA 0.068 58.259 58.200 -0.016 0.000 0.813 163 S CB 0.222 63.416 63.200 -0.011 0.000 0.813 163 S HN 0.553 nan 8.310 nan 0.000 0.546 164 S N 0.867 116.522 115.700 -0.074 0.000 2.565 164 S HA 0.614 5.083 4.470 -0.001 0.000 0.276 164 S C 1.104 175.619 174.600 -0.143 0.000 1.326 164 S CA -0.003 58.137 58.200 -0.099 0.000 1.045 164 S CB 0.517 63.675 63.200 -0.070 0.000 0.918 164 S HN 1.823 nan 8.310 nan 0.000 0.505 165 G N 0.455 109.142 108.800 -0.189 0.000 2.141 165 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.242 165 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.242 165 G C -0.115 174.589 174.900 -0.327 0.000 0.982 165 G CA -0.102 44.866 45.100 -0.219 0.000 0.662 165 G HN 0.949 nan 8.290 nan 0.000 0.527 166 V N 2.103 121.791 119.914 -0.377 0.000 2.481 166 V HA 0.601 4.721 4.120 -0.001 0.000 0.286 166 V C 0.070 175.862 176.094 -0.504 0.000 1.042 166 V CA -0.660 61.435 62.300 -0.342 0.000 0.928 166 V CB 1.556 33.292 31.823 -0.145 0.000 0.986 166 V HN 0.355 nan 8.190 nan 0.000 0.462 167 H N 2.167 121.183 119.070 -0.090 0.000 2.906 167 H HA 0.358 4.914 4.556 -0.001 0.000 0.324 167 H C -0.671 174.481 175.328 -0.292 0.000 0.973 167 H CA -0.388 55.493 56.048 -0.279 0.000 1.321 167 H CB 1.907 31.435 29.762 -0.391 0.000 1.535 167 H HN 0.538 nan 8.280 nan 0.000 0.518 168 T N 5.055 119.513 114.554 -0.158 0.000 2.756 168 T HA 0.304 4.653 4.350 -0.001 0.000 0.290 168 T C 0.295 174.906 174.700 -0.149 0.000 0.985 168 T CA -0.483 61.610 62.100 -0.012 0.000 0.955 168 T CB 0.097 69.001 68.868 0.060 0.000 0.930 168 T HN 0.174 nan 8.240 nan 0.000 0.451 169 F N 3.440 123.474 119.950 0.139 0.000 2.382 169 F HA 0.403 4.929 4.527 -0.001 0.000 0.331 169 F C -1.739 174.122 175.800 0.101 0.000 1.121 169 F CA -2.498 55.569 58.000 0.112 0.000 1.183 169 F CB 0.081 39.141 39.000 0.100 0.000 1.207 169 F HN 0.313 nan 8.300 nan 0.000 0.555 170 P HA 0.145 nan 4.420 nan 0.000 0.267 170 P C -0.800 176.623 177.300 0.204 0.000 1.205 170 P CA -0.169 63.037 63.100 0.178 0.000 0.765 170 P CB 0.483 32.271 31.700 0.147 0.000 0.828 171 A N 3.286 126.219 122.820 0.188 0.000 2.448 171 A HA 0.286 4.606 4.320 -0.001 0.000 0.239 171 A C -0.036 177.677 177.584 0.215 0.000 1.080 171 A CA -0.005 52.162 52.037 0.215 0.000 0.779 171 A CB 0.138 19.269 19.000 0.218 0.000 1.026 171 A HN 0.450 nan 8.150 nan 0.000 0.499 172 V N 2.757 122.781 119.914 0.183 0.000 2.604 172 V HA 0.580 4.699 4.120 -0.001 0.000 0.305 172 V C -0.860 175.271 176.094 0.061 0.000 1.043 172 V CA -0.798 61.577 62.300 0.125 0.000 0.888 172 V CB 1.547 33.408 31.823 0.063 0.000 0.995 172 V HN 0.939 nan 8.190 nan 0.000 0.429 173 L N 6.123 127.330 121.223 -0.026 0.000 2.289 173 L HA 0.656 4.995 4.340 -0.001 0.000 0.285 173 L C -0.431 176.314 176.870 -0.208 0.000 1.049 173 L CA 0.685 55.336 54.840 -0.316 0.000 0.804 173 L CB 1.193 42.977 42.059 -0.458 0.000 1.195 173 L HN 0.845 nan 8.230 nan 0.000 0.428 174 Q N 2.630 122.288 119.800 -0.237 0.000 2.352 174 Q HA 0.302 4.641 4.340 -0.001 0.000 0.270 174 Q C -0.219 175.691 176.000 -0.151 0.000 1.006 174 Q CA 0.193 55.907 55.803 -0.149 0.000 0.880 174 Q CB 1.913 30.596 28.738 -0.091 0.000 1.392 174 Q HN 0.919 nan 8.270 nan 0.000 0.401 175 S N 2.777 118.403 115.700 -0.123 0.000 3.614 175 S HA -0.223 4.246 4.470 -0.001 0.000 0.360 175 S C -0.003 174.504 174.600 -0.155 0.000 1.023 175 S CA 1.557 59.689 58.200 -0.113 0.000 1.114 175 S CB -1.433 61.718 63.200 -0.082 0.000 0.907 175 S HN 1.041 nan 8.310 nan 0.000 0.470 176 D N -1.013 119.267 120.400 -0.201 0.000 3.090 176 D HA -0.163 4.477 4.640 -0.001 0.000 0.215 176 D C -0.147 175.977 176.300 -0.294 0.000 1.140 176 D CA 1.587 55.417 54.000 -0.282 0.000 0.937 176 D CB -1.206 39.410 40.800 -0.307 0.000 1.108 176 D HN 0.753 nan 8.370 nan 0.000 0.420 177 L N -0.012 121.063 121.223 -0.246 0.000 2.388 177 L HA 0.493 4.833 4.340 -0.001 0.000 0.264 177 L C -0.272 176.393 176.870 -0.341 0.000 0.998 177 L CA -0.957 53.774 54.840 -0.182 0.000 0.817 177 L CB 1.624 43.625 42.059 -0.098 0.000 1.338 177 L HN -0.178 nan 8.230 nan 0.000 0.414 178 Y N 0.046 120.153 120.300 -0.322 0.000 2.419 178 Y HA 0.576 5.125 4.550 -0.001 0.000 0.328 178 Y C 0.228 175.771 175.900 -0.595 0.000 1.162 178 Y CA -0.287 57.489 58.100 -0.539 0.000 1.174 178 Y CB 2.244 40.176 38.460 -0.880 0.000 1.228 178 Y HN 0.375 nan 8.280 nan 0.000 0.473 179 T N 4.298 118.789 114.554 -0.105 0.000 3.032 179 T HA 0.601 4.950 4.350 -0.001 0.000 0.312 179 T C -1.478 173.315 174.700 0.154 0.000 1.078 179 T CA -0.694 61.431 62.100 0.041 0.000 1.028 179 T CB 0.923 69.816 68.868 0.042 0.000 1.091 179 T HN 0.495 nan 8.240 nan 0.000 0.457 180 L N 0.462 121.827 121.223 0.237 0.000 2.397 180 L HA 1.067 5.407 4.340 -0.001 0.000 0.251 180 L C -0.420 176.582 176.870 0.221 0.000 1.064 180 L CA -0.961 54.020 54.840 0.236 0.000 0.859 180 L CB 1.554 43.779 42.059 0.275 0.000 1.468 180 L HN 0.638 nan 8.230 nan 0.000 0.411 181 S N -0.991 114.869 115.700 0.267 0.000 2.618 181 S HA 0.896 5.366 4.470 -0.001 0.000 0.277 181 S C -0.850 174.009 174.600 0.432 0.000 1.138 181 S CA -0.215 58.147 58.200 0.270 0.000 0.844 181 S CB 1.444 64.759 63.200 0.192 0.000 1.127 181 S HN 1.224 nan 8.310 nan 0.000 0.474 182 S N 0.623 116.577 115.700 0.423 0.000 2.536 182 S HA 0.800 5.269 4.470 -0.001 0.000 0.287 182 S C -0.668 174.293 174.600 0.603 0.000 1.101 182 S CA -0.239 58.272 58.200 0.519 0.000 0.950 182 S CB 1.369 64.846 63.200 0.460 0.000 1.056 182 S HN 1.560 nan 8.310 nan 0.000 0.481 183 S N 2.412 118.411 115.700 0.498 0.000 2.607 183 S HA 0.874 5.343 4.470 -0.001 0.000 0.303 183 S C -1.010 173.548 174.600 -0.070 0.000 1.086 183 S CA -0.705 57.669 58.200 0.289 0.000 0.995 183 S CB 1.577 64.969 63.200 0.320 0.000 1.084 183 S HN 1.211 nan 8.310 nan 0.000 0.507 184 V N 1.481 121.173 119.914 -0.371 0.000 2.777 184 V HA 0.613 4.732 4.120 -0.001 0.000 0.306 184 V C -1.083 174.798 176.094 -0.355 0.000 1.112 184 V CA -0.194 61.734 62.300 -0.621 0.000 0.917 184 V CB 2.204 33.106 31.823 -1.535 0.000 1.018 184 V HN 1.122 nan 8.190 nan 0.000 0.426 185 T N 6.606 121.022 114.554 -0.231 0.000 2.753 185 T HA 0.605 4.955 4.350 -0.001 0.000 0.297 185 T C -0.122 174.494 174.700 -0.139 0.000 0.981 185 T CA 0.015 62.034 62.100 -0.135 0.000 0.956 185 T CB 1.032 69.866 68.868 -0.057 0.000 0.936 185 T HN 1.050 nan 8.240 nan 0.000 0.463 186 V N 2.214 122.057 119.914 -0.119 0.000 3.184 186 V HA 0.930 5.050 4.120 -0.001 0.000 0.308 186 V C -3.021 173.042 176.094 -0.051 0.000 1.243 186 V CA -3.046 59.202 62.300 -0.088 0.000 1.058 186 V CB 1.856 33.626 31.823 -0.089 0.000 1.183 186 V HN 0.465 nan 8.190 nan 0.000 0.471 187 P HA 0.441 nan 4.420 nan 0.000 0.287 187 P C 0.562 177.855 177.300 -0.012 0.000 1.279 187 P CA -0.361 62.726 63.100 -0.021 0.000 0.867 187 P CB 1.883 33.573 31.700 -0.017 0.000 1.127 188 S N 1.126 116.821 115.700 -0.008 0.000 2.387 188 S HA -0.168 4.302 4.470 -0.001 0.000 0.230 188 S C 1.731 176.331 174.600 0.001 0.000 1.035 188 S CA 2.393 60.592 58.200 -0.002 0.000 1.014 188 S CB -0.975 62.224 63.200 -0.001 0.000 0.836 188 S HN 0.614 nan 8.310 nan 0.000 0.466 189 S N 1.419 117.119 115.700 -0.001 0.000 2.383 189 S HA 0.026 4.496 4.470 -0.001 0.000 0.227 189 S C -0.821 173.781 174.600 0.004 0.000 1.026 189 S CA 0.750 58.951 58.200 0.002 0.000 0.981 189 S CB -1.737 61.462 63.200 -0.000 0.000 0.818 189 S HN 0.446 nan 8.310 nan 0.000 0.472 190 P HA 0.063 nan 4.420 nan 0.000 0.209 190 P C 0.755 178.062 177.300 0.013 0.000 1.203 190 P CA 0.738 63.842 63.100 0.007 0.000 0.916 190 P CB 0.132 31.833 31.700 0.001 0.000 0.763 191 R N 0.096 120.603 120.500 0.012 0.000 2.428 191 R HA 0.197 4.536 4.340 -0.001 0.000 0.294 191 R C -1.758 174.551 176.300 0.016 0.000 1.000 191 R CA -1.914 54.198 56.100 0.020 0.000 0.960 191 R CB 0.450 30.764 30.300 0.023 0.000 1.076 191 R HN 0.082 nan 8.270 nan 0.000 0.475 192 P HA -0.069 nan 4.420 nan 0.000 0.235 192 P C 1.085 178.400 177.300 0.025 0.000 1.177 192 P CA 0.562 63.678 63.100 0.027 0.000 0.785 192 P CB 0.271 31.987 31.700 0.026 0.000 0.885 193 S N 0.424 116.135 115.700 0.019 0.000 2.408 193 S HA -0.239 4.231 4.470 -0.001 0.000 0.241 193 S C 0.924 175.537 174.600 0.021 0.000 1.080 193 S CA 1.194 59.404 58.200 0.018 0.000 1.109 193 S CB -1.179 62.029 63.200 0.014 0.000 0.966 193 S HN 0.337 nan 8.310 nan 0.000 0.449 194 E N 0.245 120.459 120.200 0.024 0.000 2.254 194 E HA 0.443 4.793 4.350 -0.001 0.000 0.258 194 E C -0.793 175.829 176.600 0.036 0.000 1.033 194 E CA -0.757 55.659 56.400 0.027 0.000 0.893 194 E CB 0.613 30.329 29.700 0.026 0.000 1.204 194 E HN 0.053 nan 8.360 nan 0.000 0.425 195 T N 1.098 115.676 114.554 0.039 0.000 2.817 195 T HA 0.306 4.655 4.350 -0.001 0.000 0.293 195 T C -0.477 174.263 174.700 0.067 0.000 0.964 195 T CA -0.376 61.753 62.100 0.049 0.000 1.085 195 T CB 0.516 69.409 68.868 0.041 0.000 0.921 195 T HN 0.129 nan 8.240 nan 0.000 0.502 196 V N 4.031 124.000 119.914 0.091 0.000 2.588 196 V HA 0.618 4.737 4.120 -0.001 0.000 0.304 196 V C 0.069 176.271 176.094 0.179 0.000 1.042 196 V CA -0.694 61.693 62.300 0.143 0.000 0.877 196 V CB 2.285 34.200 31.823 0.152 0.000 0.996 196 V HN 0.956 nan 8.190 nan 0.000 0.425 197 T N 2.692 117.367 114.554 0.201 0.000 2.896 197 T HA 0.495 4.844 4.350 -0.001 0.000 0.297 197 T C -0.625 174.075 174.700 0.001 0.000 1.108 197 T CA -0.499 61.660 62.100 0.098 0.000 1.004 197 T CB 1.696 70.579 68.868 0.023 0.000 1.159 197 T HN 0.972 nan 8.240 nan 0.000 0.499 198 c N 1.868 120.259 118.600 -0.348 0.000 2.345 198 c HA 0.800 5.369 4.570 -0.001 0.000 0.323 198 c C -0.466 173.351 174.090 -0.455 0.000 1.276 198 c CA -1.243 54.574 56.329 -0.854 0.000 1.543 198 c CB -0.783 40.803 42.510 -1.540 0.000 2.211 198 c HN 0.803 nan 8.230 nan 0.000 0.493 199 N N 2.104 120.583 118.700 -0.369 0.000 2.422 199 N HA 0.589 5.329 4.740 -0.001 0.000 0.266 199 N C -0.789 174.580 175.510 -0.234 0.000 1.007 199 N CA -0.311 52.605 53.050 -0.222 0.000 0.941 199 N CB 1.650 40.056 38.487 -0.135 0.000 1.115 199 N HN 0.676 nan 8.380 nan 0.000 0.492 200 V N 1.049 120.843 119.914 -0.200 0.000 2.448 200 V HA 0.817 4.937 4.120 -0.001 0.000 0.295 200 V C -0.248 175.763 176.094 -0.138 0.000 1.025 200 V CA -0.884 61.302 62.300 -0.189 0.000 0.859 200 V CB 1.270 32.966 31.823 -0.212 0.000 0.988 200 V HN 0.766 nan 8.190 nan 0.000 0.431 201 A N 3.163 125.910 122.820 -0.122 0.000 2.355 201 A HA 0.746 5.065 4.320 -0.001 0.000 0.317 201 A C -0.681 176.872 177.584 -0.051 0.000 1.094 201 A CA -0.503 51.487 52.037 -0.077 0.000 0.764 201 A CB 0.971 19.932 19.000 -0.065 0.000 1.230 201 A HN 1.001 nan 8.150 nan 0.000 0.448 202 H N 4.034 123.011 119.070 -0.156 0.000 2.716 202 H HA 0.271 4.826 4.556 -0.001 0.000 0.260 202 H C -2.295 172.976 175.328 -0.095 0.000 1.280 202 H CA -1.931 54.016 56.048 -0.168 0.000 1.506 202 H CB 1.524 31.170 29.762 -0.193 0.000 1.514 202 H HN 0.401 nan 8.280 nan 0.000 0.502 203 P HA -0.234 nan 4.420 nan 0.000 0.217 203 P C 1.480 178.601 177.300 -0.297 0.000 1.162 203 P CA 2.245 65.221 63.100 -0.208 0.000 0.901 203 P CB 0.168 31.789 31.700 -0.131 0.000 0.793 204 A N -0.291 122.253 122.820 -0.461 0.000 1.986 204 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 204 A C 2.141 179.557 177.584 -0.281 0.000 1.171 204 A CA 2.410 54.238 52.037 -0.348 0.000 0.640 204 A CB -1.423 17.377 19.000 -0.333 0.000 0.811 204 A HN 0.394 nan 8.150 nan 0.000 0.451 205 S N -2.288 113.175 115.700 -0.394 0.000 2.554 205 S HA 0.315 4.785 4.470 -0.001 0.000 0.226 205 S C 0.429 174.984 174.600 -0.076 0.000 0.980 205 S CA 0.684 58.807 58.200 -0.128 0.000 0.939 205 S CB -0.379 62.842 63.200 0.035 0.000 0.832 205 S HN 0.714 nan 8.310 nan 0.000 0.486 206 S N 1.647 117.280 115.700 -0.111 0.000 3.572 206 S HA -0.107 4.363 4.470 -0.001 0.000 0.394 206 S C 0.119 174.699 174.600 -0.034 0.000 0.923 206 S CA 0.904 59.067 58.200 -0.063 0.000 1.291 206 S CB -2.222 60.954 63.200 -0.040 0.000 0.914 206 S HN 1.257 nan 8.310 nan 0.000 0.545 207 T N -1.748 112.789 114.554 -0.029 0.000 2.933 207 T HA 0.757 5.106 4.350 -0.001 0.000 0.305 207 T C -1.242 173.448 174.700 -0.017 0.000 1.092 207 T CA -1.021 61.075 62.100 -0.007 0.000 1.008 207 T CB 2.372 71.256 68.868 0.027 0.000 1.102 207 T HN 0.268 nan 8.240 nan 0.000 0.469 208 K N 1.707 122.090 120.400 -0.028 0.000 2.482 208 K HA 0.747 5.066 4.320 -0.001 0.000 0.251 208 K C -2.064 174.507 176.600 -0.049 0.000 0.936 208 K CA -0.860 55.401 56.287 -0.044 0.000 0.791 208 K CB 2.000 34.476 32.500 -0.041 0.000 1.213 208 K HN 0.665 nan 8.250 nan 0.000 0.428 209 V N 3.842 123.714 119.914 -0.071 0.000 2.733 209 V HA 0.443 4.563 4.120 -0.001 0.000 0.306 209 V C -1.203 174.832 176.094 -0.098 0.000 1.084 209 V CA -0.872 61.383 62.300 -0.076 0.000 0.905 209 V CB 2.187 33.960 31.823 -0.084 0.000 1.010 209 V HN 0.859 nan 8.190 nan 0.000 0.424 210 D N 3.764 124.116 120.400 -0.080 0.000 2.228 210 D HA 0.602 5.242 4.640 -0.001 0.000 0.247 210 D C -0.582 175.669 176.300 -0.081 0.000 0.995 210 D CA -0.578 53.367 54.000 -0.093 0.000 0.903 210 D CB 2.092 42.856 40.800 -0.060 0.000 1.205 210 D HN 0.207 nan 8.370 nan 0.000 0.459 211 K N 1.305 121.647 120.400 -0.096 0.000 2.565 211 K HA 0.211 4.531 4.320 -0.001 0.000 0.249 211 K C -0.524 176.065 176.600 -0.018 0.000 0.958 211 K CA -0.613 55.642 56.287 -0.055 0.000 0.806 211 K CB 2.769 35.228 32.500 -0.069 0.000 1.194 211 K HN 0.342 nan 8.250 nan 0.000 0.434 212 K N 4.088 124.500 120.400 0.019 0.000 2.249 212 K HA 0.263 4.582 4.320 -0.001 0.000 0.280 212 K C -0.105 176.542 176.600 0.077 0.000 1.033 212 K CA -0.505 55.814 56.287 0.053 0.000 0.946 212 K CB 0.614 33.142 32.500 0.045 0.000 1.005 212 K HN 0.404 nan 8.250 nan 0.000 0.469 213 I N 6.623 127.262 120.570 0.116 0.000 2.281 213 I HA 0.059 4.228 4.170 -0.001 0.000 0.293 213 I C 0.232 176.404 176.117 0.092 0.000 1.085 213 I CA -0.475 60.902 61.300 0.128 0.000 1.257 213 I CB 0.216 38.328 38.000 0.188 0.000 1.430 213 I HN 0.397 nan 8.210 nan 0.000 0.489 214 V N 6.510 126.468 119.914 0.073 0.000 2.547 214 V HA 0.658 4.778 4.120 -0.001 0.000 0.299 214 V C -2.392 173.733 176.094 0.051 0.000 1.040 214 V CA -2.039 60.294 62.300 0.056 0.000 0.913 214 V CB 1.297 33.147 31.823 0.046 0.000 0.992 214 V HN 0.474 nan 8.190 nan 0.000 0.449 215 P HA 0.215 nan 4.420 nan 0.000 0.265 215 P C -0.001 177.318 177.300 0.032 0.000 1.187 215 P CA 0.076 63.197 63.100 0.035 0.000 0.766 215 P CB 0.335 32.052 31.700 0.029 0.000 0.820 216 R N 0.000 120.518 120.500 0.029 0.000 2.786 216 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 216 R CA 0.000 56.115 56.100 0.024 0.000 0.921 216 R CB 0.000 30.313 30.300 0.022 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535