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 1cgj_1_E DATA FIRST_RESID 1 DATA SEQUENCE cGVPAIQPVL SGLSRIVNGE EAVPGSWPWQ VSLQDKTGFH FcGGSLINEN DATA SEQUENCE WVVTAAHcGV TTSDVVVAGE FDQGSSSEKI QKLKIAKVFK NSKYNSLTIN DATA SEQUENCE NDITLLKLST AASFSQTVSA VcLPSASDDF AAGTTcVTTG WGLTRYTNAN DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE cKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.158 174.090 0.113 0.000 1.270 1 c CA 0.000 56.403 56.329 0.123 0.000 1.963 1 c CB 0.000 42.562 42.510 0.087 0.000 2.134 2 G N 2.672 111.543 108.800 0.119 0.000 2.366 2 G HA2 0.056 4.017 3.960 0.002 0.000 0.299 2 G HA3 0.056 4.017 3.960 0.002 0.000 0.299 2 G C -0.257 174.846 174.900 0.338 0.000 1.020 2 G CA 0.552 45.740 45.100 0.146 0.000 1.026 2 G HN 2.156 nan 8.290 nan 0.000 0.512 3 V N -0.300 119.835 119.914 0.369 0.000 2.595 3 V HA 0.297 4.418 4.120 0.002 0.000 0.269 3 V C -2.068 174.164 176.094 0.230 0.000 0.982 3 V CA -1.662 60.820 62.300 0.303 0.000 0.873 3 V CB 1.875 33.800 31.823 0.170 0.000 1.051 3 V HN 0.205 nan 8.190 nan 0.000 0.466 4 P HA 0.281 nan 4.420 nan 0.000 0.267 4 P C 1.067 178.353 177.300 -0.024 0.000 1.205 4 P CA 0.155 63.253 63.100 -0.003 0.000 0.765 4 P CB 1.411 32.983 31.700 -0.214 0.000 0.828 5 A N 4.628 127.423 122.820 -0.041 0.000 1.917 5 A HA -0.125 4.196 4.320 0.002 0.000 0.219 5 A C 0.988 178.527 177.584 -0.075 0.000 1.182 5 A CA 1.209 53.223 52.037 -0.038 0.000 0.633 5 A CB -0.862 18.118 19.000 -0.034 0.000 0.819 5 A HN 0.580 nan 8.150 nan 0.000 0.448 6 I N 0.559 121.048 120.570 -0.134 0.000 2.312 6 I HA 0.145 4.316 4.170 0.002 0.000 0.290 6 I C -0.243 175.717 176.117 -0.261 0.000 1.008 6 I CA -0.406 60.781 61.300 -0.188 0.000 1.226 6 I CB 1.288 39.155 38.000 -0.221 0.000 1.371 6 I HN 0.244 nan 8.210 nan 0.000 0.468 7 Q N 7.304 126.979 119.800 -0.209 0.000 2.293 7 Q HA 0.292 4.633 4.340 0.002 0.000 0.263 7 Q C -2.228 173.592 176.000 -0.299 0.000 1.002 7 Q CA -1.564 54.114 55.803 -0.207 0.000 0.910 7 Q CB 1.280 29.952 28.738 -0.110 0.000 1.185 7 Q HN 0.312 nan 8.270 nan 0.000 0.401 8 P HA 0.032 nan 4.420 nan 0.000 0.269 8 P C -0.943 176.250 177.300 -0.179 0.000 1.215 8 P CA -0.126 62.686 63.100 -0.481 0.000 0.780 8 P CB 0.616 31.886 31.700 -0.717 0.000 0.898 9 V N 3.726 123.563 119.914 -0.128 0.000 2.340 9 V HA 0.180 4.301 4.120 0.002 0.000 0.277 9 V C -0.508 175.596 176.094 0.017 0.000 1.017 9 V CA -0.556 61.721 62.300 -0.039 0.000 0.820 9 V CB 1.090 32.883 31.823 -0.049 0.000 1.028 9 V HN 0.340 nan 8.190 nan 0.000 0.436 10 L N 4.848 126.113 121.223 0.071 0.000 2.259 10 L HA 0.530 4.871 4.340 0.002 0.000 0.288 10 L C 0.769 177.684 176.870 0.075 0.000 1.051 10 L CA 0.582 55.486 54.840 0.108 0.000 0.824 10 L CB 1.170 43.337 42.059 0.179 0.000 1.206 10 L HN 0.843 nan 8.230 nan 0.000 0.429 11 S N 1.218 116.951 115.700 0.055 0.000 2.713 11 S HA 0.532 5.003 4.470 0.002 0.000 0.283 11 S C 1.309 175.934 174.600 0.041 0.000 1.161 11 S CA -0.080 58.144 58.200 0.040 0.000 0.999 11 S CB 1.518 64.735 63.200 0.028 0.000 1.039 11 S HN 0.694 nan 8.310 nan 0.000 0.548 12 G N 0.103 108.922 108.800 0.033 0.000 2.527 12 G HA2 -0.058 3.903 3.960 0.002 0.000 0.219 12 G HA3 -0.058 3.903 3.960 0.002 0.000 0.219 12 G C 1.007 175.923 174.900 0.026 0.000 1.117 12 G CA 0.421 45.539 45.100 0.029 0.000 0.759 12 G HN 0.680 nan 8.290 nan 0.000 0.556 13 L N 1.315 122.553 121.223 0.025 0.000 2.492 13 L HA 0.013 4.354 4.340 0.002 0.000 0.223 13 L C 2.914 179.797 176.870 0.021 0.000 1.132 13 L CA 1.030 55.882 54.840 0.021 0.000 0.850 13 L CB -0.153 41.918 42.059 0.020 0.000 0.966 13 L HN 0.416 nan 8.230 nan 0.000 0.454 14 S N -0.249 115.468 115.700 0.028 0.000 2.522 14 S HA -0.070 4.401 4.470 0.002 0.000 0.227 14 S C 1.771 176.382 174.600 0.019 0.000 0.986 14 S CA 0.232 58.448 58.200 0.027 0.000 0.929 14 S CB -0.065 63.163 63.200 0.046 0.000 0.769 14 S HN 0.461 nan 8.310 nan 0.000 0.529 15 R N 0.723 121.237 120.500 0.022 0.000 2.362 15 R HA 0.454 4.795 4.340 0.002 0.000 0.227 15 R C 0.465 176.774 176.300 0.015 0.000 0.905 15 R CA 0.181 56.293 56.100 0.019 0.000 1.067 15 R CB 0.056 30.371 30.300 0.025 0.000 1.078 15 R HN 0.598 nan 8.270 nan 0.000 0.516 16 I N -3.776 116.803 120.570 0.014 0.000 2.892 16 I HA 0.359 4.530 4.170 0.002 0.000 0.306 16 I C 0.257 176.381 176.117 0.012 0.000 1.078 16 I CA -1.575 59.733 61.300 0.014 0.000 1.032 16 I CB 1.755 39.764 38.000 0.015 0.000 1.229 16 I HN -0.375 nan 8.210 nan 0.000 0.435 17 V N 4.002 123.924 119.914 0.014 0.000 3.308 17 V HA -0.283 3.839 4.120 0.002 0.000 0.276 17 V C 0.292 176.394 176.094 0.013 0.000 1.134 17 V CA 1.158 63.467 62.300 0.015 0.000 1.233 17 V CB -2.260 29.575 31.823 0.019 0.000 0.732 17 V HN 0.944 nan 8.190 nan 0.000 0.384 18 N N 3.750 122.456 118.700 0.011 0.000 2.620 18 N HA -0.170 4.571 4.740 0.002 0.000 0.293 18 N C 1.064 176.572 175.510 -0.003 0.000 1.178 18 N CA 1.472 54.525 53.050 0.006 0.000 0.750 18 N CB -0.630 37.865 38.487 0.014 0.000 0.949 18 N HN 1.281 nan 8.380 nan 0.000 0.555 19 G N 1.639 110.436 108.800 -0.006 0.000 2.512 19 G HA2 -0.270 3.691 3.960 0.002 0.000 0.936 19 G HA3 -0.270 3.691 3.960 0.002 0.000 0.936 19 G C 0.151 175.050 174.900 -0.002 0.000 1.344 19 G CA 1.455 46.552 45.100 -0.006 0.000 0.883 19 G HN 0.884 nan 8.290 nan 0.000 0.560 20 E N -1.676 118.523 120.200 -0.002 0.000 2.459 20 E HA 0.652 5.003 4.350 0.002 0.000 0.275 20 E C -0.763 175.841 176.600 0.008 0.000 0.987 20 E CA -0.900 55.505 56.400 0.009 0.000 0.828 20 E CB 1.470 31.184 29.700 0.024 0.000 1.428 20 E HN 0.533 nan 8.360 nan 0.000 0.457 21 E N 0.200 120.418 120.200 0.030 0.000 2.313 21 E HA 0.432 4.783 4.350 0.002 0.000 0.276 21 E C -0.858 175.805 176.600 0.104 0.000 1.031 21 E CA -0.462 55.979 56.400 0.069 0.000 0.857 21 E CB 1.073 30.840 29.700 0.112 0.000 1.040 21 E HN 0.545 nan 8.360 nan 0.000 0.408 22 A N 3.270 126.184 122.820 0.158 0.000 2.351 22 A HA 0.252 4.573 4.320 0.002 0.000 0.257 22 A C -0.327 177.234 177.584 -0.038 0.000 1.087 22 A CA -0.604 51.503 52.037 0.117 0.000 0.798 22 A CB 0.722 19.840 19.000 0.196 0.000 1.033 22 A HN 0.495 nan 8.150 nan 0.000 0.488 23 V N 3.759 123.557 119.914 -0.192 0.000 2.521 23 V HA 0.153 4.274 4.120 0.002 0.000 0.286 23 V C -1.976 173.792 176.094 -0.543 0.000 1.034 23 V CA -0.951 61.148 62.300 -0.335 0.000 1.045 23 V CB 0.517 32.169 31.823 -0.286 0.000 0.974 23 V HN 0.756 nan 8.190 nan 0.000 0.480 24 P HA 0.089 nan 4.420 nan 0.000 0.261 24 P C 1.036 178.044 177.300 -0.487 0.000 1.173 24 P CA 1.544 64.017 63.100 -1.045 0.000 0.760 24 P CB 0.349 31.412 31.700 -1.061 0.000 0.783 25 G N 2.656 111.267 108.800 -0.314 0.000 2.212 25 G HA2 -0.330 3.631 3.960 0.002 0.000 0.266 25 G HA3 -0.330 3.631 3.960 0.002 0.000 0.266 25 G C 1.094 175.775 174.900 -0.365 0.000 0.978 25 G CA 0.595 45.537 45.100 -0.263 0.000 0.632 25 G HN 0.636 nan 8.290 nan 0.000 0.537 26 S N -1.648 113.753 115.700 -0.499 0.000 2.603 26 S HA 0.200 4.671 4.470 0.002 0.000 0.229 26 S C 0.531 174.431 174.600 -1.168 0.000 0.972 26 S CA 0.752 58.491 58.200 -0.769 0.000 0.935 26 S CB -0.348 62.364 63.200 -0.814 0.000 0.769 26 S HN 0.735 nan 8.310 nan 0.000 0.536 27 W N 1.522 122.420 121.300 -0.670 0.000 1.949 27 W HA 0.385 5.048 4.660 0.004 0.000 0.299 27 W C -2.200 173.619 176.519 -1.167 0.000 0.959 27 W CA -1.780 54.841 57.345 -1.205 0.000 1.665 27 W CB 1.100 30.015 29.460 -0.909 0.000 1.829 27 W HN 0.013 nan 8.180 nan 0.000 0.375 28 P HA -0.203 nan 4.420 nan 0.000 0.221 28 P C 0.986 178.146 177.300 -0.233 0.000 1.145 28 P CA 1.702 64.559 63.100 -0.403 0.000 0.795 28 P CB 0.102 31.633 31.700 -0.282 0.000 0.775 29 W N 0.045 121.340 121.300 -0.008 0.000 2.905 29 W HA 0.272 4.933 4.660 0.000 0.000 0.251 29 W C 0.711 177.256 176.519 0.044 0.000 1.305 29 W CA -0.433 56.909 57.345 -0.004 0.000 1.465 29 W CB -1.554 27.916 29.460 0.016 0.000 1.122 29 W HN -0.141 nan 8.180 nan 0.000 0.659 30 Q N 2.816 122.541 119.800 -0.126 0.000 2.281 30 Q HA 0.328 4.669 4.340 0.002 0.000 0.267 30 Q C -0.289 175.805 176.000 0.157 0.000 1.053 30 Q CA -0.200 55.618 55.803 0.026 0.000 0.905 30 Q CB 0.819 29.500 28.738 -0.095 0.000 1.195 30 Q HN 0.256 nan 8.270 nan 0.000 0.398 31 V N 0.674 120.719 119.914 0.217 0.000 3.074 31 V HA 0.843 4.964 4.120 0.002 0.000 0.314 31 V C -0.662 175.586 176.094 0.257 0.000 1.117 31 V CA -0.903 61.522 62.300 0.209 0.000 1.014 31 V CB 2.123 34.025 31.823 0.131 0.000 1.057 31 V HN 0.636 nan 8.190 nan 0.000 0.438 32 S N 2.238 118.011 115.700 0.122 0.000 2.449 32 S HA 0.694 5.165 4.470 0.002 0.000 0.310 32 S C -0.684 173.841 174.600 -0.126 0.000 1.096 32 S CA -0.733 57.484 58.200 0.029 0.000 1.095 32 S CB 0.531 63.583 63.200 -0.247 0.000 1.007 32 S HN 0.766 nan 8.310 nan 0.000 0.474 33 L N 5.030 126.050 121.223 -0.338 0.000 2.276 33 L HA 0.511 4.852 4.340 0.002 0.000 0.286 33 L C 0.183 176.583 176.870 -0.782 0.000 1.061 33 L CA -0.371 54.140 54.840 -0.548 0.000 0.807 33 L CB 1.094 42.723 42.059 -0.717 0.000 1.177 33 L HN 0.668 nan 8.230 nan 0.000 0.429 34 Q N 1.434 121.078 119.800 -0.260 0.000 2.451 34 Q HA 0.342 4.683 4.340 0.002 0.000 0.281 34 Q C -1.192 174.994 176.000 0.310 0.000 1.099 34 Q CA -1.021 54.809 55.803 0.044 0.000 0.806 34 Q CB 2.890 31.631 28.738 0.005 0.000 1.419 34 Q HN 0.462 nan 8.270 nan 0.000 0.427 35 D N 0.976 121.593 120.400 0.363 0.000 2.274 35 D HA -0.034 4.607 4.640 0.002 0.000 0.256 35 D C 1.033 177.413 176.300 0.134 0.000 1.274 35 D CA 0.251 54.396 54.000 0.242 0.000 0.998 35 D CB 0.668 41.593 40.800 0.208 0.000 1.139 35 D HN 0.553 nan 8.370 nan 0.000 0.540 36 K N -1.141 119.306 120.400 0.077 0.000 2.137 36 K HA -0.080 4.242 4.320 0.002 0.000 0.202 36 K C 1.529 178.161 176.600 0.054 0.000 1.052 36 K CA 1.148 57.465 56.287 0.049 0.000 0.961 36 K CB -0.441 32.074 32.500 0.025 0.000 0.741 36 K HN 0.324 nan 8.250 nan 0.000 0.452 37 T N -0.970 113.621 114.554 0.061 0.000 3.155 37 T HA 0.066 4.418 4.350 0.002 0.000 0.264 37 T C 1.175 175.940 174.700 0.108 0.000 1.160 37 T CA 0.749 62.887 62.100 0.064 0.000 1.075 37 T CB -0.751 68.132 68.868 0.025 0.000 0.921 37 T HN 0.593 nan 8.240 nan 0.000 0.533 38 G N 0.827 109.700 108.800 0.121 0.000 2.248 38 G HA2 -0.187 3.774 3.960 0.002 0.000 0.263 38 G HA3 -0.187 3.774 3.960 0.002 0.000 0.263 38 G C -0.371 174.640 174.900 0.186 0.000 1.082 38 G CA 0.028 45.190 45.100 0.103 0.000 0.863 38 G HN 0.743 nan 8.290 nan 0.000 0.495 39 F N 1.168 121.149 119.950 0.052 0.000 2.477 39 F HA 0.648 5.176 4.527 0.002 0.000 0.335 39 F C 0.267 176.142 175.800 0.125 0.000 1.130 39 F CA -2.106 55.939 58.000 0.074 0.000 0.948 39 F CB 1.133 40.171 39.000 0.063 0.000 1.154 39 F HN 0.291 nan 8.300 nan 0.000 0.439 40 H N 6.593 125.445 119.070 -0.364 0.000 2.975 40 H HA 0.184 4.741 4.556 0.002 0.000 0.303 40 H C 0.040 175.217 175.328 -0.251 0.000 1.023 40 H CA 0.829 56.651 56.048 -0.377 0.000 1.473 40 H CB 0.323 29.779 29.762 -0.510 0.000 1.498 40 H HN 0.579 nan 8.280 nan 0.000 0.549 41 F N 1.398 120.990 119.950 -0.597 0.000 2.817 41 F HA 0.445 4.974 4.527 0.002 0.000 0.333 41 F C -0.559 175.064 175.800 -0.295 0.000 1.085 41 F CA -0.810 57.019 58.000 -0.285 0.000 1.170 41 F CB -0.255 38.742 39.000 -0.005 0.000 1.066 41 F HN 0.474 nan 8.300 nan 0.000 0.564 42 c N -0.070 117.940 118.600 -0.984 0.000 3.259 42 c HA 0.762 5.333 4.570 0.002 0.000 0.344 42 c C 0.453 174.295 174.090 -0.412 0.000 1.401 42 c CA -0.423 55.621 56.329 -0.475 0.000 1.219 42 c CB 1.234 43.586 42.510 -0.264 0.000 1.521 42 c HN 0.720 nan 8.230 nan 0.000 0.455 43 G N -0.450 108.313 108.800 -0.062 0.000 3.016 43 G HA2 0.889 4.850 3.960 0.002 0.000 0.270 43 G HA3 0.889 4.850 3.960 0.002 0.000 0.270 43 G C -0.509 174.416 174.900 0.041 0.000 1.352 43 G CA 0.049 45.217 45.100 0.114 0.000 1.060 43 G HN 1.593 nan 8.290 nan 0.000 0.538 44 G N -1.533 107.331 108.800 0.107 0.000 2.523 44 G HA2 0.594 4.555 3.960 0.002 0.000 0.291 44 G HA3 0.594 4.555 3.960 0.002 0.000 0.291 44 G C -1.100 173.898 174.900 0.164 0.000 1.450 44 G CA 0.054 45.218 45.100 0.106 0.000 0.790 44 G HN 1.287 nan 8.290 nan 0.000 0.496 45 S N -0.463 115.344 115.700 0.179 0.000 2.521 45 S HA 0.707 5.178 4.470 0.002 0.000 0.295 45 S C -0.561 174.179 174.600 0.233 0.000 1.098 45 S CA -0.761 57.593 58.200 0.256 0.000 0.999 45 S CB 1.894 65.245 63.200 0.253 0.000 1.034 45 S HN 0.632 nan 8.310 nan 0.000 0.483 46 L N 3.293 124.681 121.223 0.275 0.000 2.281 46 L HA 0.414 4.755 4.340 0.002 0.000 0.285 46 L C 1.349 178.369 176.870 0.251 0.000 1.074 46 L CA -0.489 54.508 54.840 0.261 0.000 0.817 46 L CB 0.602 42.809 42.059 0.246 0.000 1.168 46 L HN 0.835 nan 8.230 nan 0.000 0.434 47 I N -0.573 120.141 120.570 0.240 0.000 3.708 47 I HA 0.243 4.414 4.170 0.002 0.000 0.302 47 I C 0.440 176.707 176.117 0.249 0.000 1.255 47 I CA 0.226 61.635 61.300 0.182 0.000 1.362 47 I CB 0.307 38.364 38.000 0.094 0.000 1.100 47 I HN 0.626 nan 8.210 nan 0.000 0.434 48 N N 0.424 119.336 118.700 0.354 0.000 3.229 48 N HA 0.265 5.006 4.740 0.002 0.000 0.315 48 N C -0.419 175.394 175.510 0.506 0.000 1.520 48 N CA -0.553 52.724 53.050 0.378 0.000 0.769 48 N CB 1.439 40.150 38.487 0.373 0.000 1.766 48 N HN -0.072 nan 8.380 nan 0.000 0.618 49 E N -0.253 120.028 120.200 0.136 0.000 2.474 49 E HA 0.169 4.520 4.350 0.002 0.000 0.194 49 E C 0.094 176.745 176.600 0.086 0.000 1.041 49 E CA 0.440 56.799 56.400 -0.069 0.000 0.874 49 E CB 0.133 29.491 29.700 -0.571 0.000 0.914 49 E HN 0.342 nan 8.360 nan 0.000 0.498 50 N N -0.912 117.873 118.700 0.143 0.000 2.317 50 N HA 0.065 4.806 4.740 0.002 0.000 0.199 50 N C -0.482 174.980 175.510 -0.080 0.000 1.145 50 N CA 0.300 53.364 53.050 0.023 0.000 0.882 50 N CB 0.500 38.993 38.487 0.010 0.000 1.113 50 N HN 0.073 nan 8.380 nan 0.000 0.486 51 W N 0.780 122.132 121.300 0.087 0.000 2.864 51 W HA 0.648 5.308 4.660 0.001 0.000 0.343 51 W C -0.489 176.099 176.519 0.114 0.000 1.109 51 W CA -0.605 56.792 57.345 0.085 0.000 1.192 51 W CB 1.126 30.609 29.460 0.038 0.000 1.426 51 W HN -0.441 nan 8.180 nan 0.000 0.529 52 V N 2.398 122.540 119.914 0.381 0.000 2.735 52 V HA 0.615 4.736 4.120 0.002 0.000 0.310 52 V C -1.024 175.236 176.094 0.275 0.000 1.061 52 V CA -1.216 61.246 62.300 0.269 0.000 0.913 52 V CB 1.910 33.847 31.823 0.191 0.000 1.005 52 V HN 0.342 nan 8.190 nan 0.000 0.428 53 V N 3.471 123.512 119.914 0.212 0.000 2.555 53 V HA 0.851 4.972 4.120 0.002 0.000 0.302 53 V C -0.118 176.060 176.094 0.139 0.000 1.038 53 V CA 0.322 62.737 62.300 0.191 0.000 0.887 53 V CB 2.176 34.096 31.823 0.161 0.000 0.991 53 V HN 1.095 nan 8.190 nan 0.000 0.434 54 T N 4.040 118.665 114.554 0.119 0.000 2.681 54 T HA 0.757 5.108 4.350 0.002 0.000 0.296 54 T C -0.722 173.970 174.700 -0.014 0.000 1.157 54 T CA 0.181 62.309 62.100 0.048 0.000 1.025 54 T CB 1.671 70.558 68.868 0.032 0.000 1.441 54 T HN 1.140 nan 8.240 nan 0.000 0.504 55 A N 0.460 123.214 122.820 -0.110 0.000 2.316 55 A HA 0.711 5.032 4.320 0.002 0.000 0.284 55 A C 1.300 178.674 177.584 -0.349 0.000 1.115 55 A CA 0.242 52.136 52.037 -0.238 0.000 0.812 55 A CB 0.290 19.060 19.000 -0.383 0.000 1.064 55 A HN 1.125 nan 8.150 nan 0.000 0.489 56 A N 0.691 123.245 122.820 -0.443 0.000 2.119 56 A HA -0.015 4.306 4.320 0.002 0.000 0.216 56 A C 1.589 178.798 177.584 -0.625 0.000 1.152 56 A CA 1.266 52.951 52.037 -0.585 0.000 0.708 56 A CB -0.824 17.548 19.000 -1.046 0.000 0.805 56 A HN 1.022 nan 8.150 nan 0.000 0.460 57 H N -2.677 116.170 119.070 -0.372 0.000 2.547 57 H HA -0.016 4.541 4.556 0.002 0.000 0.272 57 H C 1.696 177.012 175.328 -0.021 0.000 0.989 57 H CA 1.041 57.013 56.048 -0.126 0.000 1.214 57 H CB -0.625 29.163 29.762 0.045 0.000 1.389 57 H HN 0.375 nan 8.280 nan 0.000 0.577 58 c N 1.245 119.697 118.600 -0.246 0.000 2.419 58 c HA 0.056 4.627 4.570 0.002 0.000 0.283 58 c C 2.009 176.154 174.090 0.092 0.000 1.373 58 c CA 1.184 57.533 56.329 0.033 0.000 1.781 58 c CB -1.268 41.248 42.510 0.011 0.000 1.886 58 c HN 0.951 nan 8.230 nan 0.000 0.520 59 G N 0.581 109.385 108.800 0.006 0.000 2.295 59 G HA2 -0.213 3.748 3.960 0.002 0.000 0.287 59 G HA3 -0.213 3.748 3.960 0.002 0.000 0.287 59 G C -0.001 174.894 174.900 -0.008 0.000 1.055 59 G CA 0.302 45.390 45.100 -0.020 0.000 0.922 59 G HN 0.436 nan 8.290 nan 0.000 0.503 60 V N 1.272 121.231 119.914 0.075 0.000 2.585 60 V HA 0.480 4.601 4.120 0.002 0.000 0.296 60 V C 1.303 177.429 176.094 0.054 0.000 1.035 60 V CA 0.690 63.074 62.300 0.141 0.000 1.084 60 V CB 0.825 32.754 31.823 0.177 0.000 0.953 60 V HN 0.798 nan 8.190 nan 0.000 0.483 61 T N 0.507 115.089 114.554 0.046 0.000 2.948 61 T HA 0.323 4.674 4.350 0.002 0.000 0.285 61 T C 1.191 175.903 174.700 0.019 0.000 1.019 61 T CA 0.057 62.162 62.100 0.008 0.000 1.013 61 T CB 1.461 70.317 68.868 -0.021 0.000 1.117 61 T HN 0.739 nan 8.240 nan 0.000 0.533 62 T N -1.634 112.917 114.554 -0.005 0.000 2.995 62 T HA -0.021 4.330 4.350 0.002 0.000 0.269 62 T C 1.984 176.686 174.700 0.003 0.000 1.091 62 T CA 0.789 62.884 62.100 -0.008 0.000 1.128 62 T CB -0.607 68.244 68.868 -0.029 0.000 0.891 62 T HN 0.453 nan 8.240 nan 0.000 0.492 63 S N 1.245 116.948 115.700 0.005 0.000 2.515 63 S HA 0.030 4.501 4.470 0.002 0.000 0.231 63 S C 0.536 175.158 174.600 0.035 0.000 0.987 63 S CA 0.306 58.512 58.200 0.009 0.000 0.936 63 S CB -0.288 62.910 63.200 -0.003 0.000 0.766 63 S HN 0.552 nan 8.310 nan 0.000 0.528 64 D N 0.676 121.113 120.400 0.062 0.000 2.294 64 D HA 0.391 5.032 4.640 0.002 0.000 0.250 64 D C -0.288 176.066 176.300 0.091 0.000 1.058 64 D CA -0.139 53.935 54.000 0.123 0.000 0.950 64 D CB 1.590 42.529 40.800 0.232 0.000 1.158 64 D HN -0.095 nan 8.370 nan 0.000 0.453 65 V N 0.952 120.922 119.914 0.093 0.000 2.581 65 V HA 0.352 4.473 4.120 0.002 0.000 0.303 65 V C 0.140 176.244 176.094 0.016 0.000 1.041 65 V CA -0.902 61.425 62.300 0.046 0.000 0.907 65 V CB 2.019 33.866 31.823 0.039 0.000 0.994 65 V HN 0.220 nan 8.190 nan 0.000 0.442 66 V N 4.484 124.405 119.914 0.013 0.000 2.370 66 V HA 0.389 4.510 4.120 0.002 0.000 0.279 66 V C -0.170 175.930 176.094 0.009 0.000 1.029 66 V CA -0.470 61.835 62.300 0.009 0.000 0.870 66 V CB 1.702 33.545 31.823 0.034 0.000 0.984 66 V HN 0.632 nan 8.190 nan 0.000 0.451 67 V N 5.032 124.941 119.914 -0.008 0.000 2.313 67 V HA 0.670 4.791 4.120 0.002 0.000 0.278 67 V C 0.552 176.661 176.094 0.025 0.000 1.017 67 V CA -0.465 61.830 62.300 -0.008 0.000 0.823 67 V CB 1.197 32.984 31.823 -0.060 0.000 1.010 67 V HN 0.955 nan 8.190 nan 0.000 0.443 68 A N 3.384 126.231 122.820 0.045 0.000 2.293 68 A HA 0.731 5.052 4.320 0.002 0.000 0.302 68 A C 1.305 178.923 177.584 0.057 0.000 1.119 68 A CA 0.269 52.345 52.037 0.066 0.000 0.823 68 A CB 0.599 19.646 19.000 0.080 0.000 1.097 68 A HN 2.038 nan 8.150 nan 0.000 0.491 69 G N 0.099 108.937 108.800 0.064 0.000 2.153 69 G HA2 -0.213 3.748 3.960 0.002 0.000 0.252 69 G HA3 -0.213 3.748 3.960 0.002 0.000 0.252 69 G C 0.057 175.018 174.900 0.102 0.000 0.994 69 G CA 0.656 45.793 45.100 0.061 0.000 0.698 69 G HN 0.933 nan 8.290 nan 0.000 0.521 70 E N -1.266 119.025 120.200 0.152 0.000 2.331 70 E HA 0.606 4.957 4.350 0.002 0.000 0.272 70 E C 0.712 177.575 176.600 0.439 0.000 1.036 70 E CA -0.777 55.752 56.400 0.214 0.000 0.864 70 E CB 0.458 30.196 29.700 0.064 0.000 1.035 70 E HN 0.169 nan 8.360 nan 0.000 0.408 71 F N 2.120 122.194 119.950 0.207 0.000 2.480 71 F HA 0.188 4.717 4.527 0.003 0.000 0.258 71 F C 0.323 176.306 175.800 0.305 0.000 0.941 71 F CA 0.133 58.254 58.000 0.200 0.000 1.085 71 F CB 0.185 39.224 39.000 0.065 0.000 1.222 71 F HN 0.341 nan 8.300 nan 0.000 0.724 72 D N 1.292 121.657 120.400 -0.058 0.000 2.347 72 D HA 0.138 4.779 4.640 0.002 0.000 0.235 72 D C 0.526 176.779 176.300 -0.078 0.000 1.149 72 D CA 0.171 54.056 54.000 -0.192 0.000 0.850 72 D CB 1.453 42.178 40.800 -0.126 0.000 1.061 72 D HN 0.451 nan 8.370 nan 0.000 0.487 73 Q N 1.887 121.604 119.800 -0.138 0.000 2.378 73 Q HA 0.031 4.372 4.340 0.002 0.000 0.205 73 Q C 1.546 177.459 176.000 -0.145 0.000 0.954 73 Q CA 0.565 56.227 55.803 -0.235 0.000 0.901 73 Q CB 0.409 28.868 28.738 -0.465 0.000 0.981 73 Q HN 0.509 nan 8.270 nan 0.000 0.483 74 G N 0.246 108.983 108.800 -0.105 0.000 3.262 74 G HA2 0.008 3.969 3.960 0.002 0.000 0.228 74 G HA3 0.008 3.969 3.960 0.002 0.000 0.228 74 G C 0.041 174.916 174.900 -0.041 0.000 1.197 74 G CA -0.236 44.824 45.100 -0.068 0.000 0.819 74 G HN 0.036 nan 8.290 nan 0.000 0.531 75 S N 0.167 115.845 115.700 -0.036 0.000 2.481 75 S HA 0.282 4.753 4.470 0.002 0.000 0.276 75 S C 1.737 176.330 174.600 -0.011 0.000 1.247 75 S CA -0.436 57.758 58.200 -0.010 0.000 1.053 75 S CB 0.831 64.038 63.200 0.012 0.000 0.925 75 S HN 0.262 nan 8.310 nan 0.000 0.491 76 S N 3.276 118.975 115.700 -0.003 0.000 2.440 76 S HA 0.025 4.496 4.470 0.002 0.000 0.238 76 S C 0.508 175.109 174.600 0.001 0.000 1.010 76 S CA 0.537 58.736 58.200 -0.001 0.000 0.972 76 S CB -0.151 63.050 63.200 0.002 0.000 0.774 76 S HN 0.743 nan 8.310 nan 0.000 0.501 77 S N -0.443 115.260 115.700 0.006 0.000 2.931 77 S HA 0.107 4.578 4.470 0.002 0.000 0.276 77 S C -1.808 172.804 174.600 0.019 0.000 0.709 77 S CA -0.733 57.472 58.200 0.009 0.000 0.744 77 S CB 0.341 63.546 63.200 0.007 0.000 0.942 77 S HN 0.375 nan 8.310 nan 0.000 0.570 78 E N 1.074 121.289 120.200 0.025 0.000 2.393 78 E HA 0.471 4.822 4.350 0.002 0.000 0.265 78 E C -1.120 175.496 176.600 0.026 0.000 0.941 78 E CA -1.082 55.339 56.400 0.035 0.000 0.801 78 E CB 1.237 30.971 29.700 0.057 0.000 1.313 78 E HN 0.215 nan 8.360 nan 0.000 0.435 79 K N 2.185 122.603 120.400 0.029 0.000 2.333 79 K HA 0.234 4.555 4.320 0.002 0.000 0.241 79 K C -0.611 176.007 176.600 0.029 0.000 1.193 79 K CA -0.062 56.240 56.287 0.025 0.000 1.142 79 K CB -0.860 31.652 32.500 0.021 0.000 1.731 79 K HN 0.409 nan 8.250 nan 0.000 0.344 80 I N -2.368 118.217 120.570 0.026 0.000 3.076 80 I HA 0.477 4.648 4.170 0.002 0.000 0.313 80 I C -0.775 175.358 176.117 0.026 0.000 1.053 80 I CA -0.937 60.379 61.300 0.028 0.000 1.048 80 I CB 1.734 39.744 38.000 0.017 0.000 1.264 80 I HN 0.130 nan 8.210 nan 0.000 0.498 81 Q N 2.102 121.920 119.800 0.031 0.000 2.327 81 Q HA 0.427 4.768 4.340 0.002 0.000 0.270 81 Q C -1.459 174.557 176.000 0.027 0.000 1.022 81 Q CA -0.731 55.093 55.803 0.035 0.000 0.773 81 Q CB 2.296 31.066 28.738 0.054 0.000 1.251 81 Q HN 0.491 nan 8.270 nan 0.000 0.457 82 K N 3.796 124.208 120.400 0.020 0.000 2.296 82 K HA 0.353 4.674 4.320 0.002 0.000 0.257 82 K C -0.680 175.931 176.600 0.018 0.000 1.088 82 K CA -0.250 56.045 56.287 0.014 0.000 0.980 82 K CB 0.640 33.145 32.500 0.008 0.000 1.430 82 K HN 0.385 nan 8.250 nan 0.000 0.441 83 L N 2.530 123.766 121.223 0.023 0.000 2.334 83 L HA 0.341 4.682 4.340 0.002 0.000 0.277 83 L C 0.324 177.202 176.870 0.013 0.000 1.075 83 L CA -0.576 54.277 54.840 0.021 0.000 0.804 83 L CB 0.747 42.828 42.059 0.035 0.000 1.174 83 L HN 0.315 nan 8.230 nan 0.000 0.438 84 K N 1.964 122.366 120.400 0.003 0.000 2.106 84 K HA 0.633 4.955 4.320 0.002 0.000 0.246 84 K C -0.877 175.715 176.600 -0.012 0.000 0.987 84 K CA -0.552 55.734 56.287 -0.001 0.000 0.904 84 K CB 1.563 34.060 32.500 -0.006 0.000 1.071 84 K HN 0.362 nan 8.250 nan 0.000 0.453 85 I N 1.256 121.819 120.570 -0.011 0.000 2.412 85 I HA 0.226 4.397 4.170 0.002 0.000 0.296 85 I C 0.373 176.465 176.117 -0.042 0.000 0.987 85 I CA -0.019 61.267 61.300 -0.024 0.000 1.180 85 I CB 1.935 39.935 38.000 -0.000 0.000 1.340 85 I HN 0.766 nan 8.210 nan 0.000 0.455 86 A N 4.832 127.611 122.820 -0.068 0.000 2.138 86 A HA 0.341 4.663 4.320 0.002 0.000 0.203 86 A C 0.593 178.132 177.584 -0.077 0.000 1.286 86 A CA 0.493 52.491 52.037 -0.065 0.000 0.929 86 A CB 0.559 19.516 19.000 -0.070 0.000 0.975 86 A HN 0.467 nan 8.150 nan 0.000 0.480 87 K N 0.186 120.531 120.400 -0.092 0.000 2.550 87 K HA 0.510 4.831 4.320 0.002 0.000 0.252 87 K C -2.038 174.441 176.600 -0.202 0.000 0.943 87 K CA -0.314 55.864 56.287 -0.181 0.000 0.806 87 K CB 1.956 34.383 32.500 -0.122 0.000 1.289 87 K HN -0.054 nan 8.250 nan 0.000 0.435 88 V N 5.097 124.804 119.914 -0.344 0.000 2.347 88 V HA 0.480 4.601 4.120 0.002 0.000 0.280 88 V C -0.593 175.285 176.094 -0.360 0.000 1.021 88 V CA -0.602 61.588 62.300 -0.183 0.000 0.847 88 V CB 0.607 32.382 31.823 -0.079 0.000 0.990 88 V HN 0.505 nan 8.190 nan 0.000 0.444 89 F N 3.868 123.954 119.950 0.227 0.000 2.319 89 F HA 0.441 4.969 4.527 0.002 0.000 0.356 89 F C 0.456 176.524 175.800 0.448 0.000 1.100 89 F CA -0.776 57.403 58.000 0.299 0.000 1.220 89 F CB 0.902 40.050 39.000 0.246 0.000 1.506 89 F HN 0.343 nan 8.300 nan 0.000 0.512 90 K N 2.430 123.057 120.400 0.379 0.000 2.312 90 K HA 0.117 4.438 4.320 0.002 0.000 0.287 90 K C 0.369 177.134 176.600 0.276 0.000 1.062 90 K CA -0.437 56.000 56.287 0.250 0.000 0.934 90 K CB 0.417 32.975 32.500 0.097 0.000 1.027 90 K HN 0.341 nan 8.250 nan 0.000 0.478 91 N N 2.699 121.407 118.700 0.013 0.000 2.365 91 N HA -0.102 4.639 4.740 0.002 0.000 0.265 91 N C 0.475 175.964 175.510 -0.036 0.000 1.288 91 N CA 0.499 53.348 53.050 -0.335 0.000 0.869 91 N CB 0.776 38.748 38.487 -0.858 0.000 1.071 91 N HN 0.777 nan 8.380 nan 0.000 0.480 92 S N 4.107 119.834 115.700 0.045 0.000 2.400 92 S HA -0.137 4.334 4.470 0.002 0.000 0.232 92 S C 1.234 175.847 174.600 0.022 0.000 1.025 92 S CA 1.036 59.283 58.200 0.078 0.000 0.993 92 S CB -0.015 63.258 63.200 0.121 0.000 0.808 92 S HN 0.640 nan 8.310 nan 0.000 0.478 93 K N 0.359 120.734 120.400 -0.041 0.000 2.444 93 K HA 0.132 4.453 4.320 0.002 0.000 0.193 93 K C 0.002 176.577 176.600 -0.041 0.000 1.024 93 K CA -0.276 55.980 56.287 -0.051 0.000 1.077 93 K CB -0.086 32.370 32.500 -0.073 0.000 0.833 93 K HN 0.558 nan 8.250 nan 0.000 0.517 94 Y N 2.447 122.675 120.300 -0.121 0.000 2.620 94 Y HA -0.070 4.482 4.550 0.002 0.000 0.330 94 Y C -0.340 175.525 175.900 -0.059 0.000 1.186 94 Y CA -0.127 57.916 58.100 -0.094 0.000 1.467 94 Y CB 0.155 38.563 38.460 -0.086 0.000 1.262 94 Y HN -0.034 nan 8.280 nan 0.000 0.550 95 N N 3.563 121.872 118.700 -0.651 0.000 2.479 95 N HA 0.189 4.930 4.740 0.002 0.000 0.261 95 N C 0.202 175.183 175.510 -0.882 0.000 0.979 95 N CA 0.009 52.718 53.050 -0.568 0.000 0.930 95 N CB 0.961 39.271 38.487 -0.295 0.000 1.172 95 N HN 0.725 nan 8.380 nan 0.000 0.499 96 S N 3.347 118.593 115.700 -0.757 0.000 2.481 96 S HA -0.040 4.431 4.470 0.002 0.000 0.231 96 S C 1.478 175.907 174.600 -0.285 0.000 0.996 96 S CA 0.331 58.216 58.200 -0.525 0.000 0.942 96 S CB -0.139 62.916 63.200 -0.241 0.000 0.768 96 S HN 0.583 nan 8.310 nan 0.000 0.520 97 L N 0.497 121.560 121.223 -0.267 0.000 2.202 97 L HA 0.083 4.424 4.340 0.002 0.000 0.205 97 L C 2.347 179.070 176.870 -0.244 0.000 1.083 97 L CA 1.163 55.881 54.840 -0.203 0.000 0.790 97 L CB -0.639 41.324 42.059 -0.159 0.000 0.942 97 L HN 0.333 nan 8.230 nan 0.000 0.452 98 T N -0.636 113.753 114.554 -0.274 0.000 3.014 98 T HA 0.205 4.556 4.350 0.002 0.000 0.250 98 T C 0.936 175.439 174.700 -0.330 0.000 1.060 98 T CA -0.214 61.711 62.100 -0.292 0.000 1.040 98 T CB 0.547 69.294 68.868 -0.202 0.000 0.971 98 T HN 0.115 nan 8.240 nan 0.000 0.497 99 I N 1.725 122.117 120.570 -0.296 0.000 5.998 99 I HA -0.165 4.006 4.170 0.002 0.000 0.126 99 I C -0.027 176.110 176.117 0.033 0.000 1.819 99 I CA 0.118 61.369 61.300 -0.081 0.000 2.045 99 I CB -2.665 35.236 38.000 -0.164 0.000 3.421 99 I HN 0.271 nan 8.210 nan 0.000 0.171 100 N N 2.882 121.530 118.700 -0.087 0.000 2.473 100 N HA 0.359 5.100 4.740 0.002 0.000 0.291 100 N C 0.631 176.163 175.510 0.037 0.000 1.083 100 N CA 0.094 53.145 53.050 0.002 0.000 0.951 100 N CB 0.646 39.116 38.487 -0.029 0.000 1.164 100 N HN 0.213 nan 8.380 nan 0.000 0.480 101 N N 1.271 120.014 118.700 0.071 0.000 2.814 101 N HA -0.185 4.556 4.740 0.002 0.000 0.247 101 N C -1.283 174.294 175.510 0.111 0.000 1.089 101 N CA 0.331 53.397 53.050 0.026 0.000 0.682 101 N CB -1.062 37.399 38.487 -0.043 0.000 0.970 101 N HN 0.630 nan 8.380 nan 0.000 0.554 102 D N 1.201 121.702 120.400 0.169 0.000 2.934 102 D HA 0.335 4.976 4.640 0.002 0.000 0.237 102 D C 0.117 176.384 176.300 -0.055 0.000 1.158 102 D CA 0.125 54.190 54.000 0.108 0.000 0.971 102 D CB -0.238 40.698 40.800 0.226 0.000 1.123 102 D HN 0.514 nan 8.370 nan 0.000 0.467 103 I N -0.335 120.154 120.570 -0.136 0.000 2.686 103 I HA 0.402 4.573 4.170 0.002 0.000 0.295 103 I C -1.102 174.947 176.117 -0.113 0.000 1.114 103 I CA -0.275 60.968 61.300 -0.096 0.000 1.038 103 I CB 2.223 40.182 38.000 -0.068 0.000 1.238 103 I HN -0.184 nan 8.210 nan 0.000 0.420 104 T N 7.082 121.696 114.554 0.099 0.000 2.993 104 T HA 0.521 4.872 4.350 0.002 0.000 0.312 104 T C -1.105 173.820 174.700 0.376 0.000 1.115 104 T CA -0.437 61.820 62.100 0.261 0.000 1.027 104 T CB 1.545 70.469 68.868 0.094 0.000 1.116 104 T HN 0.338 nan 8.240 nan 0.000 0.464 105 L N 3.653 125.199 121.223 0.538 0.000 2.322 105 L HA 0.632 4.973 4.340 0.002 0.000 0.281 105 L C -0.833 176.394 176.870 0.596 0.000 1.014 105 L CA -0.915 54.245 54.840 0.533 0.000 0.815 105 L CB 1.422 43.719 42.059 0.396 0.000 1.247 105 L HN 0.383 nan 8.230 nan 0.000 0.421 106 L N 4.281 125.793 121.223 0.481 0.000 2.298 106 L HA 0.476 4.817 4.340 0.002 0.000 0.284 106 L C -0.163 176.775 176.870 0.112 0.000 1.013 106 L CA -0.504 54.508 54.840 0.287 0.000 0.824 106 L CB 1.653 43.814 42.059 0.170 0.000 1.221 106 L HN 0.523 nan 8.230 nan 0.000 0.418 107 K N 4.925 125.245 120.400 -0.133 0.000 2.234 107 K HA 0.507 4.828 4.320 0.002 0.000 0.277 107 K C -0.609 175.761 176.600 -0.384 0.000 1.038 107 K CA -0.606 55.197 56.287 -0.806 0.000 0.888 107 K CB 0.996 32.545 32.500 -1.586 0.000 1.091 107 K HN 0.549 nan 8.250 nan 0.000 0.467 108 L N 2.522 123.528 121.223 -0.363 0.000 2.452 108 L HA 0.051 4.392 4.340 0.002 0.000 0.267 108 L C 1.595 178.370 176.870 -0.158 0.000 1.188 108 L CA -0.159 54.575 54.840 -0.176 0.000 0.821 108 L CB 1.306 43.301 42.059 -0.107 0.000 1.102 108 L HN 0.771 nan 8.230 nan 0.000 0.470 109 S N 0.085 115.731 115.700 -0.090 0.000 2.441 109 S HA 0.012 4.483 4.470 0.002 0.000 0.224 109 S C 0.737 175.307 174.600 -0.051 0.000 1.043 109 S CA 0.255 58.414 58.200 -0.068 0.000 0.948 109 S CB 0.203 63.375 63.200 -0.046 0.000 0.810 109 S HN 0.759 nan 8.310 nan 0.000 0.504 110 T N 2.685 117.217 114.554 -0.037 0.000 2.801 110 T HA 0.756 5.107 4.350 0.002 0.000 0.306 110 T C -0.115 174.577 174.700 -0.013 0.000 1.020 110 T CA -0.356 61.733 62.100 -0.018 0.000 0.948 110 T CB 1.240 70.106 68.868 -0.004 0.000 0.962 110 T HN 0.455 nan 8.240 nan 0.000 0.465 111 A N 3.024 125.835 122.820 -0.016 0.000 2.520 111 A HA 0.596 4.917 4.320 0.002 0.000 0.235 111 A C 0.839 178.444 177.584 0.035 0.000 1.065 111 A CA -0.486 51.546 52.037 -0.008 0.000 0.764 111 A CB -0.195 18.786 19.000 -0.031 0.000 1.002 111 A HN 1.116 nan 8.150 nan 0.000 0.502 112 A N 1.626 124.498 122.820 0.088 0.000 2.316 112 A HA 0.575 4.896 4.320 0.002 0.000 0.284 112 A C 0.423 178.118 177.584 0.185 0.000 1.115 112 A CA -0.241 51.901 52.037 0.175 0.000 0.812 112 A CB 0.230 19.417 19.000 0.312 0.000 1.064 112 A HN 1.032 nan 8.150 nan 0.000 0.489 113 S N 2.024 117.844 115.700 0.201 0.000 2.474 113 S HA 0.432 4.903 4.470 0.002 0.000 0.320 113 S C -0.659 174.134 174.600 0.322 0.000 1.067 113 S CA -0.380 57.931 58.200 0.185 0.000 1.127 113 S CB -0.248 63.013 63.200 0.102 0.000 0.971 113 S HN 0.417 nan 8.310 nan 0.000 0.472 114 F N 3.348 123.327 119.950 0.048 0.000 2.578 114 F HA 0.219 4.746 4.527 0.000 0.000 0.381 114 F C 1.403 177.227 175.800 0.040 0.000 1.069 114 F CA -0.420 57.613 58.000 0.055 0.000 1.231 114 F CB -0.276 38.763 39.000 0.066 0.000 1.086 114 F HN 0.513 nan 8.300 nan 0.000 0.564 115 S N 2.125 117.929 115.700 0.173 0.000 2.998 115 S HA 0.319 4.790 4.470 0.002 0.000 0.323 115 S C 0.650 175.270 174.600 0.033 0.000 1.141 115 S CA -0.885 57.367 58.200 0.088 0.000 0.873 115 S CB 1.530 64.757 63.200 0.046 0.000 1.315 115 S HN 0.566 nan 8.310 nan 0.000 0.637 116 Q N 0.556 120.360 119.800 0.007 0.000 2.311 116 Q HA -0.004 4.337 4.340 0.002 0.000 0.203 116 Q C 1.393 177.350 176.000 -0.072 0.000 0.954 116 Q CA 1.518 57.305 55.803 -0.027 0.000 0.885 116 Q CB -0.081 28.640 28.738 -0.029 0.000 0.963 116 Q HN 0.894 nan 8.270 nan 0.000 0.471 117 T N -4.299 110.214 114.554 -0.068 0.000 3.044 117 T HA 0.280 4.631 4.350 0.002 0.000 0.260 117 T C 0.064 174.702 174.700 -0.103 0.000 1.019 117 T CA -0.319 61.723 62.100 -0.097 0.000 0.921 117 T CB 0.693 69.519 68.868 -0.069 0.000 1.053 117 T HN -0.125 nan 8.240 nan 0.000 0.533 118 V N 2.450 122.303 119.914 -0.103 0.000 2.488 118 V HA 0.721 4.842 4.120 0.002 0.000 0.293 118 V C -0.551 175.318 176.094 -0.374 0.000 1.027 118 V CA -0.565 61.645 62.300 -0.150 0.000 0.862 118 V CB 1.436 33.239 31.823 -0.034 0.000 1.008 118 V HN 0.658 nan 8.190 nan 0.000 0.428 119 S N 2.966 118.344 115.700 -0.537 0.000 2.790 119 S HA 0.990 5.461 4.470 0.002 0.000 0.292 119 S C -0.457 173.814 174.600 -0.548 0.000 1.197 119 S CA -0.374 57.312 58.200 -0.857 0.000 0.851 119 S CB 1.972 65.008 63.200 -0.272 0.000 1.217 119 S HN 1.266 nan 8.310 nan 0.000 0.526 120 A N -0.087 122.619 122.820 -0.191 0.000 2.386 120 A HA 0.887 5.208 4.320 0.002 0.000 0.308 120 A C -0.728 176.968 177.584 0.186 0.000 1.128 120 A CA -0.889 51.231 52.037 0.138 0.000 0.789 120 A CB 1.445 20.612 19.000 0.277 0.000 1.325 120 A HN 1.051 nan 8.150 nan 0.000 0.437 121 V N 0.067 119.991 119.914 0.016 0.000 2.716 121 V HA 0.383 4.504 4.120 0.002 0.000 0.304 121 V C -0.023 175.970 176.094 -0.168 0.000 1.053 121 V CA -0.566 61.492 62.300 -0.404 0.000 0.984 121 V CB 1.127 32.462 31.823 -0.815 0.000 1.021 121 V HN 1.011 nan 8.190 nan 0.000 0.467 122 c N 6.329 124.815 118.600 -0.190 0.000 2.527 122 c HA 0.446 5.017 4.570 0.002 0.000 0.396 122 c C 0.267 174.312 174.090 -0.074 0.000 1.289 122 c CA -0.731 55.557 56.329 -0.069 0.000 2.047 122 c CB -0.457 42.036 42.510 -0.028 0.000 2.568 122 c HN 0.695 nan 8.230 nan 0.000 0.573 123 L N 5.764 126.970 121.223 -0.029 0.000 2.334 123 L HA 0.491 4.832 4.340 0.002 0.000 0.275 123 L C -1.595 175.289 176.870 0.023 0.000 1.036 123 L CA -1.234 53.596 54.840 -0.018 0.000 0.807 123 L CB 1.462 43.512 42.059 -0.014 0.000 1.231 123 L HN 0.512 nan 8.230 nan 0.000 0.438 124 P HA 0.180 nan 4.420 nan 0.000 0.279 124 P C -0.851 176.501 177.300 0.087 0.000 1.276 124 P CA -0.512 62.667 63.100 0.131 0.000 0.801 124 P CB 1.220 33.063 31.700 0.238 0.000 1.127 125 S N -0.716 115.036 115.700 0.086 0.000 2.554 125 S HA 0.368 4.839 4.470 0.002 0.000 0.278 125 S C 1.511 176.149 174.600 0.062 0.000 1.242 125 S CA -0.099 58.129 58.200 0.046 0.000 1.051 125 S CB 0.899 64.107 63.200 0.014 0.000 0.986 125 S HN 0.539 nan 8.310 nan 0.000 0.502 126 A N 2.924 125.774 122.820 0.050 0.000 1.958 126 A HA -0.115 4.206 4.320 0.002 0.000 0.221 126 A C 1.933 179.545 177.584 0.047 0.000 1.178 126 A CA 2.163 54.233 52.037 0.054 0.000 0.642 126 A CB -0.712 18.312 19.000 0.041 0.000 0.816 126 A HN 0.718 nan 8.150 nan 0.000 0.453 127 S N 0.049 115.764 115.700 0.025 0.000 2.603 127 S HA 0.047 4.518 4.470 0.002 0.000 0.220 127 S C 0.027 174.616 174.600 -0.018 0.000 0.967 127 S CA -0.083 58.119 58.200 0.004 0.000 0.920 127 S CB -0.289 62.906 63.200 -0.009 0.000 0.773 127 S HN 0.542 nan 8.310 nan 0.000 0.529 128 D N 2.968 123.365 120.400 -0.006 0.000 2.424 128 D HA 0.164 4.805 4.640 0.002 0.000 0.244 128 D C -0.373 175.876 176.300 -0.084 0.000 1.134 128 D CA 0.498 54.441 54.000 -0.095 0.000 0.881 128 D CB 0.460 41.232 40.800 -0.046 0.000 1.191 128 D HN 0.132 nan 8.370 nan 0.000 0.445 129 D N 2.803 123.037 120.400 -0.276 0.000 2.505 129 D HA 0.139 4.780 4.640 0.002 0.000 0.250 129 D C -1.296 174.811 176.300 -0.321 0.000 1.164 129 D CA -0.551 53.352 54.000 -0.161 0.000 0.870 129 D CB 0.346 41.097 40.800 -0.083 0.000 1.160 129 D HN 0.090 nan 8.370 nan 0.000 0.549 130 F N 2.211 122.152 119.950 -0.015 0.000 2.308 130 F HA 0.458 4.986 4.527 0.001 0.000 0.370 130 F C 1.052 176.843 175.800 -0.015 0.000 1.100 130 F CA -0.832 57.156 58.000 -0.020 0.000 1.108 130 F CB 1.349 40.333 39.000 -0.026 0.000 1.293 130 F HN 0.306 nan 8.300 nan 0.000 0.478 131 A N 2.296 125.180 122.820 0.107 0.000 2.531 131 A HA 0.498 4.819 4.320 0.002 0.000 0.236 131 A C 0.588 178.213 177.584 0.069 0.000 1.062 131 A CA -0.046 52.029 52.037 0.063 0.000 0.760 131 A CB -0.131 18.885 19.000 0.027 0.000 0.995 131 A HN 0.923 nan 8.150 nan 0.000 0.501 132 A N 1.284 124.135 122.820 0.053 0.000 2.445 132 A HA 0.515 4.836 4.320 0.002 0.000 0.242 132 A C 1.618 179.225 177.584 0.038 0.000 1.075 132 A CA 0.671 52.736 52.037 0.045 0.000 0.777 132 A CB -0.485 18.542 19.000 0.044 0.000 1.013 132 A HN 2.784 nan 8.150 nan 0.000 0.493 133 G N 1.280 110.099 108.800 0.033 0.000 2.176 133 G HA2 -0.197 3.764 3.960 0.002 0.000 0.253 133 G HA3 -0.197 3.764 3.960 0.002 0.000 0.253 133 G C 0.367 175.284 174.900 0.029 0.000 0.979 133 G CA 0.500 45.617 45.100 0.029 0.000 0.641 133 G HN 1.218 nan 8.290 nan 0.000 0.530 134 T N 1.957 116.533 114.554 0.036 0.000 2.817 134 T HA 0.518 4.869 4.350 0.002 0.000 0.293 134 T C 0.466 175.186 174.700 0.033 0.000 0.964 134 T CA 0.432 62.558 62.100 0.043 0.000 1.085 134 T CB 1.492 70.405 68.868 0.074 0.000 0.921 134 T HN 0.192 nan 8.240 nan 0.000 0.502 135 T N 3.490 118.069 114.554 0.041 0.000 2.749 135 T HA 0.376 4.727 4.350 0.002 0.000 0.295 135 T C 0.195 174.940 174.700 0.075 0.000 0.936 135 T CA -0.467 61.660 62.100 0.046 0.000 1.060 135 T CB -0.106 68.796 68.868 0.055 0.000 0.904 135 T HN 0.677 nan 8.240 nan 0.000 0.500 136 c N 2.746 121.373 118.600 0.045 0.000 2.967 136 c HA 0.843 5.414 4.570 0.002 0.000 0.372 136 c C 0.029 174.136 174.090 0.029 0.000 1.455 136 c CA -0.688 55.683 56.329 0.070 0.000 1.638 136 c CB 1.640 44.128 42.510 -0.037 0.000 2.096 136 c HN 0.625 nan 8.230 nan 0.000 0.466 137 V N 0.465 120.353 119.914 -0.044 0.000 2.769 137 V HA 0.723 4.844 4.120 0.002 0.000 0.312 137 V C -0.186 175.699 176.094 -0.348 0.000 1.061 137 V CA -0.195 61.963 62.300 -0.237 0.000 0.931 137 V CB 1.805 33.327 31.823 -0.502 0.000 1.010 137 V HN 0.931 nan 8.190 nan 0.000 0.433 138 T N 2.444 116.800 114.554 -0.329 0.000 2.861 138 T HA 0.713 5.064 4.350 0.002 0.000 0.287 138 T C -0.461 174.026 174.700 -0.355 0.000 1.003 138 T CA -0.193 61.740 62.100 -0.278 0.000 0.977 138 T CB 1.333 70.134 68.868 -0.111 0.000 0.996 138 T HN 1.051 nan 8.240 nan 0.000 0.448 139 T N 1.048 115.369 114.554 -0.389 0.000 2.907 139 T HA 0.944 5.295 4.350 0.002 0.000 0.292 139 T C 0.138 174.655 174.700 -0.305 0.000 1.043 139 T CA -0.390 61.438 62.100 -0.454 0.000 1.003 139 T CB 1.769 70.180 68.868 -0.762 0.000 1.084 139 T HN 1.131 nan 8.240 nan 0.000 0.483 140 G N -0.204 108.368 108.800 -0.380 0.000 2.324 140 G HA2 0.356 4.317 3.960 0.002 0.000 0.293 140 G HA3 0.356 4.317 3.960 0.002 0.000 0.293 140 G C -1.559 173.060 174.900 -0.469 0.000 1.297 140 G CA -0.822 44.078 45.100 -0.334 0.000 0.853 140 G HN 0.652 nan 8.290 nan 0.000 0.535 141 W N 1.312 122.527 121.300 -0.143 0.000 2.693 141 W HA 0.435 5.096 4.660 0.001 0.000 0.415 141 W C 0.939 177.374 176.519 -0.140 0.000 0.932 141 W CA -0.248 56.950 57.345 -0.245 0.000 2.200 141 W CB 1.000 30.090 29.460 -0.617 0.000 1.188 141 W HN 0.823 nan 8.180 nan 0.000 0.665 142 G N 1.000 109.872 108.800 0.119 0.000 2.539 142 G HA2 0.417 4.378 3.960 0.002 0.000 0.258 142 G HA3 0.417 4.378 3.960 0.002 0.000 0.258 142 G C -0.148 174.795 174.900 0.071 0.000 1.202 142 G CA -0.606 44.563 45.100 0.115 0.000 0.851 142 G HN 0.007 nan 8.290 nan 0.000 0.556 143 L N 0.044 121.315 121.223 0.080 0.000 2.461 143 L HA 0.199 4.540 4.340 0.002 0.000 0.272 143 L C 1.691 178.593 176.870 0.054 0.000 1.197 143 L CA -0.322 54.557 54.840 0.066 0.000 0.836 143 L CB 0.273 42.379 42.059 0.078 0.000 1.105 143 L HN 0.480 nan 8.230 nan 0.000 0.477 144 T N 0.439 115.017 114.554 0.041 0.000 3.054 144 T HA 0.159 4.510 4.350 0.002 0.000 0.259 144 T C 0.344 175.072 174.700 0.047 0.000 1.092 144 T CA 0.556 62.674 62.100 0.030 0.000 1.121 144 T CB -0.055 68.821 68.868 0.013 0.000 0.912 144 T HN 0.411 nan 8.240 nan 0.000 0.489 145 R N 0.056 120.595 120.500 0.066 0.000 2.523 145 R HA 0.152 4.493 4.340 0.002 0.000 0.278 145 R C -0.445 175.932 176.300 0.129 0.000 1.150 145 R CA -0.578 55.578 56.100 0.093 0.000 0.987 145 R CB 0.470 30.808 30.300 0.064 0.000 1.232 145 R HN 0.096 nan 8.270 nan 0.000 0.424 146 Y N 2.693 123.011 120.300 0.030 0.000 2.283 146 Y HA -0.235 4.316 4.550 0.002 0.000 0.285 146 Y C 1.515 177.437 175.900 0.036 0.000 1.176 146 Y CA 2.273 60.395 58.100 0.036 0.000 1.229 146 Y CB 0.007 38.489 38.460 0.037 0.000 0.975 146 Y HN 0.561 nan 8.280 nan 0.000 0.537 147 T N 0.788 115.281 114.554 -0.102 0.000 3.160 147 T HA -0.037 4.314 4.350 0.002 0.000 0.257 147 T C 1.324 175.976 174.700 -0.081 0.000 1.147 147 T CA 0.806 62.824 62.100 -0.137 0.000 1.064 147 T CB -0.186 68.677 68.868 -0.009 0.000 0.949 147 T HN 0.422 nan 8.240 nan 0.000 0.526 148 N N 1.604 120.277 118.700 -0.045 0.000 2.349 148 N HA 0.197 4.938 4.740 0.002 0.000 0.180 148 N C 0.988 176.483 175.510 -0.024 0.000 1.024 148 N CA 0.749 53.787 53.050 -0.020 0.000 0.869 148 N CB -0.363 38.128 38.487 0.006 0.000 1.022 148 N HN 0.302 nan 8.380 nan 0.000 0.433 149 A N 1.142 123.946 122.820 -0.026 0.000 2.203 149 A HA -0.219 4.102 4.320 0.002 0.000 0.279 149 A C -0.399 177.196 177.584 0.018 0.000 1.396 149 A CA 0.811 52.844 52.037 -0.006 0.000 0.747 149 A CB -1.958 17.016 19.000 -0.043 0.000 1.151 149 A HN 0.522 nan 8.150 nan 0.000 0.345 150 N N -1.020 117.696 118.700 0.027 0.000 5.024 150 N HA 0.269 5.010 4.740 0.002 0.000 0.160 150 N C -0.536 174.985 175.510 0.018 0.000 1.071 150 N CA 0.536 53.600 53.050 0.024 0.000 1.071 150 N CB 0.599 39.094 38.487 0.014 0.000 1.562 150 N HN 0.945 nan 8.380 nan 0.000 0.985 151 T N 1.009 115.567 114.554 0.007 0.000 2.907 151 T HA 0.585 4.936 4.350 0.002 0.000 0.298 151 T C -2.185 172.514 174.700 -0.003 0.000 1.017 151 T CA -1.031 61.074 62.100 0.008 0.000 1.118 151 T CB 0.960 69.826 68.868 -0.002 0.000 0.948 151 T HN 0.234 nan 8.240 nan 0.000 0.531 152 P HA 0.215 nan 4.420 nan 0.000 0.269 152 P C 0.090 177.428 177.300 0.062 0.000 1.215 152 P CA -0.297 62.817 63.100 0.023 0.000 0.780 152 P CB 0.761 32.464 31.700 0.005 0.000 0.898 153 D N 1.124 121.522 120.400 -0.003 0.000 2.137 153 D HA -0.027 4.614 4.640 0.002 0.000 0.202 153 D C 0.561 176.891 176.300 0.051 0.000 0.970 153 D CA 1.229 55.208 54.000 -0.035 0.000 0.837 153 D CB 0.087 40.834 40.800 -0.089 0.000 0.981 153 D HN 0.353 nan 8.370 nan 0.000 0.475 154 R N 0.572 120.999 120.500 -0.122 0.000 2.404 154 R HA 0.326 4.667 4.340 0.002 0.000 0.291 154 R C -0.265 175.777 176.300 -0.430 0.000 1.025 154 R CA -0.763 55.086 56.100 -0.418 0.000 0.991 154 R CB 0.991 30.876 30.300 -0.692 0.000 1.053 154 R HN -0.044 nan 8.270 nan 0.000 0.479 155 L N 2.655 123.513 121.223 -0.608 0.000 2.559 155 L HA -0.059 4.282 4.340 0.002 0.000 0.282 155 L C -0.372 176.270 176.870 -0.380 0.000 1.232 155 L CA 1.163 55.475 54.840 -0.880 0.000 0.885 155 L CB 0.285 41.910 42.059 -0.723 0.000 1.131 155 L HN 0.508 nan 8.230 nan 0.000 0.498 156 Q N 4.504 124.060 119.800 -0.407 0.000 2.306 156 Q HA 0.500 4.841 4.340 0.002 0.000 0.269 156 Q C -1.200 174.686 176.000 -0.189 0.000 1.053 156 Q CA -0.681 55.003 55.803 -0.197 0.000 0.879 156 Q CB 2.038 30.681 28.738 -0.158 0.000 1.344 156 Q HN 0.727 nan 8.270 nan 0.000 0.464 157 Q N -0.997 118.738 119.800 -0.107 0.000 2.320 157 Q HA 0.796 5.137 4.340 0.002 0.000 0.272 157 Q C -1.992 173.965 176.000 -0.073 0.000 1.023 157 Q CA -0.904 54.819 55.803 -0.133 0.000 0.855 157 Q CB 2.010 30.734 28.738 -0.023 0.000 1.367 157 Q HN 0.578 nan 8.270 nan 0.000 0.406 158 A N 1.688 124.451 122.820 -0.096 0.000 2.401 158 A HA 0.800 5.122 4.320 0.002 0.000 0.310 158 A C -0.972 176.575 177.584 -0.062 0.000 1.075 158 A CA -0.706 51.298 52.037 -0.056 0.000 0.746 158 A CB 2.342 21.315 19.000 -0.046 0.000 1.277 158 A HN 0.611 nan 8.150 nan 0.000 0.425 159 S N 0.852 116.542 115.700 -0.018 0.000 2.449 159 S HA 0.718 5.189 4.470 0.002 0.000 0.310 159 S C -0.591 174.006 174.600 -0.005 0.000 1.096 159 S CA -0.473 57.729 58.200 0.004 0.000 1.095 159 S CB 0.466 63.693 63.200 0.045 0.000 1.007 159 S HN 0.881 nan 8.310 nan 0.000 0.474 160 L N 1.459 122.670 121.223 -0.020 0.000 2.465 160 L HA 0.850 5.191 4.340 0.002 0.000 0.257 160 L C -3.091 173.763 176.870 -0.027 0.000 0.988 160 L CA -2.484 52.342 54.840 -0.023 0.000 0.827 160 L CB 2.426 44.462 42.059 -0.037 0.000 1.397 160 L HN 0.296 nan 8.230 nan 0.000 0.410 161 P HA 0.273 nan 4.420 nan 0.000 0.284 161 P C -0.962 176.321 177.300 -0.027 0.000 1.258 161 P CA -0.487 62.607 63.100 -0.010 0.000 0.824 161 P CB 1.929 33.633 31.700 0.007 0.000 1.038 162 L N 2.301 123.510 121.223 -0.023 0.000 2.452 162 L HA 0.211 4.552 4.340 0.002 0.000 0.267 162 L C 0.398 177.273 176.870 0.008 0.000 1.188 162 L CA 0.160 54.986 54.840 -0.024 0.000 0.821 162 L CB -0.548 41.509 42.059 -0.003 0.000 1.102 162 L HN 0.321 nan 8.230 nan 0.000 0.470 163 L N 1.083 122.315 121.223 0.014 0.000 2.341 163 L HA 0.526 4.867 4.340 0.002 0.000 0.267 163 L C -0.067 176.836 176.870 0.055 0.000 1.009 163 L CA -0.257 54.608 54.840 0.042 0.000 0.819 163 L CB 2.135 44.225 42.059 0.051 0.000 1.323 163 L HN 0.727 nan 8.230 nan 0.000 0.425 164 S N 0.121 115.860 115.700 0.065 0.000 2.576 164 S HA 0.183 4.654 4.470 0.002 0.000 0.276 164 S C 0.848 175.497 174.600 0.081 0.000 1.339 164 S CA -0.438 57.803 58.200 0.067 0.000 1.039 164 S CB 0.502 63.738 63.200 0.060 0.000 0.902 164 S HN 0.694 nan 8.310 nan 0.000 0.516 165 N N 1.395 120.142 118.700 0.078 0.000 2.061 165 N HA -0.159 4.582 4.740 0.002 0.000 0.193 165 N C 1.478 177.050 175.510 0.104 0.000 1.030 165 N CA 1.846 54.950 53.050 0.091 0.000 0.856 165 N CB -0.427 38.108 38.487 0.079 0.000 1.023 165 N HN 0.726 nan 8.380 nan 0.000 0.424 166 T N 0.779 115.383 114.554 0.084 0.000 2.665 166 T HA -0.186 4.165 4.350 0.002 0.000 0.268 166 T C 1.460 176.211 174.700 0.086 0.000 1.035 166 T CA 1.250 63.396 62.100 0.076 0.000 1.151 166 T CB -0.359 68.543 68.868 0.056 0.000 0.862 166 T HN 0.445 nan 8.240 nan 0.000 0.438 167 N N -0.161 118.599 118.700 0.100 0.000 2.336 167 N HA -0.027 4.714 4.740 0.002 0.000 0.189 167 N C 1.906 177.550 175.510 0.224 0.000 1.113 167 N CA 0.241 53.365 53.050 0.123 0.000 0.858 167 N CB -0.139 38.408 38.487 0.101 0.000 0.970 167 N HN 0.398 nan 8.380 nan 0.000 0.471 168 c N 0.980 119.717 118.600 0.228 0.000 2.527 168 c HA 0.242 4.813 4.570 0.002 0.000 0.280 168 c C 2.140 176.438 174.090 0.347 0.000 1.353 168 c CA 0.249 56.773 56.329 0.325 0.000 1.749 168 c CB -0.575 42.073 42.510 0.231 0.000 2.088 168 c HN 0.344 nan 8.230 nan 0.000 0.508 169 K N 0.722 121.259 120.400 0.228 0.000 2.442 169 K HA -0.125 4.196 4.320 0.002 0.000 0.198 169 K C 1.885 178.560 176.600 0.125 0.000 1.044 169 K CA 0.985 57.388 56.287 0.194 0.000 0.948 169 K CB -0.085 32.498 32.500 0.139 0.000 0.762 169 K HN 0.512 nan 8.250 nan 0.000 0.472 170 K N -0.297 120.150 120.400 0.078 0.000 2.217 170 K HA -0.083 4.238 4.320 0.002 0.000 0.202 170 K C 1.118 177.592 176.600 -0.209 0.000 1.051 170 K CA 1.135 57.366 56.287 -0.094 0.000 0.952 170 K CB 0.155 32.522 32.500 -0.222 0.000 0.736 170 K HN 0.176 nan 8.250 nan 0.000 0.453 171 Y N -2.839 117.401 120.300 -0.100 0.000 2.500 171 Y HA 0.043 4.594 4.550 0.002 0.000 0.284 171 Y C 1.233 176.880 175.900 -0.422 0.000 1.118 171 Y CA 0.102 58.004 58.100 -0.330 0.000 1.241 171 Y CB 0.034 38.152 38.460 -0.570 0.000 1.171 171 Y HN 0.063 nan 8.280 nan 0.000 0.540 172 W N -0.283 121.163 121.300 0.244 0.000 3.058 172 W HA 0.419 5.081 4.660 0.002 0.000 0.306 172 W C 1.683 178.303 176.519 0.169 0.000 1.188 172 W CA 0.592 58.070 57.345 0.222 0.000 1.651 172 W CB 0.199 29.808 29.460 0.249 0.000 1.051 172 W HN 0.202 nan 8.180 nan 0.000 0.592 173 G N 1.578 110.549 108.800 0.285 0.000 2.629 173 G HA2 -0.517 3.444 3.960 0.002 0.000 0.313 173 G HA3 -0.517 3.444 3.960 0.002 0.000 0.313 173 G C 1.091 176.107 174.900 0.194 0.000 1.217 173 G CA 2.047 47.255 45.100 0.180 0.000 0.994 173 G HN 0.297 nan 8.290 nan 0.000 0.549 174 T N -1.120 113.524 114.554 0.150 0.000 3.113 174 T HA 0.140 4.491 4.350 0.002 0.000 0.263 174 T C 1.960 176.739 174.700 0.133 0.000 1.143 174 T CA 1.899 64.071 62.100 0.120 0.000 1.090 174 T CB -0.026 68.887 68.868 0.074 0.000 0.922 174 T HN 0.606 nan 8.240 nan 0.000 0.521 175 K N 0.574 121.091 120.400 0.196 0.000 2.148 175 K HA 0.131 4.452 4.320 0.002 0.000 0.204 175 K C 0.472 177.200 176.600 0.213 0.000 1.050 175 K CA 0.377 56.768 56.287 0.173 0.000 0.942 175 K CB -0.137 32.486 32.500 0.205 0.000 0.724 175 K HN 0.373 nan 8.250 nan 0.000 0.446 176 I N 3.207 123.935 120.570 0.264 0.000 2.578 176 I HA -0.048 4.123 4.170 0.002 0.000 0.286 176 I C 0.330 176.533 176.117 0.143 0.000 1.126 176 I CA 0.219 61.651 61.300 0.221 0.000 1.380 176 I CB -0.461 37.670 38.000 0.218 0.000 1.408 176 I HN 0.022 nan 8.210 nan 0.000 0.532 177 K N 5.165 125.641 120.400 0.127 0.000 2.419 177 K HA 0.319 4.640 4.320 0.002 0.000 0.246 177 K C 0.511 177.158 176.600 0.078 0.000 1.037 177 K CA -0.721 55.617 56.287 0.085 0.000 0.982 177 K CB 0.707 33.245 32.500 0.064 0.000 1.283 177 K HN 0.243 nan 8.250 nan 0.000 0.500 178 D N 0.231 120.666 120.400 0.059 0.000 2.249 178 D HA 0.031 4.672 4.640 0.002 0.000 0.205 178 D C 0.942 177.274 176.300 0.053 0.000 0.962 178 D CA 0.768 54.800 54.000 0.053 0.000 0.860 178 D CB 0.068 40.894 40.800 0.043 0.000 0.955 178 D HN 0.551 nan 8.370 nan 0.000 0.505 179 A N -0.065 122.786 122.820 0.052 0.000 2.327 179 A HA 0.240 4.561 4.320 0.002 0.000 0.228 179 A C 0.540 178.166 177.584 0.071 0.000 1.275 179 A CA 0.063 52.130 52.037 0.050 0.000 0.875 179 A CB -0.448 18.569 19.000 0.030 0.000 0.925 179 A HN 0.091 nan 8.150 nan 0.000 0.493 180 M N -0.402 119.247 119.600 0.081 0.000 2.535 180 M HA 0.620 5.101 4.480 0.002 0.000 0.314 180 M C -0.946 175.396 176.300 0.069 0.000 1.153 180 M CA -0.324 55.028 55.300 0.087 0.000 0.924 180 M CB 2.449 35.115 32.600 0.110 0.000 1.710 180 M HN 0.185 nan 8.290 nan 0.000 0.451 181 I N 1.296 121.905 120.570 0.065 0.000 2.607 181 I HA 0.497 4.668 4.170 0.002 0.000 0.290 181 I C -1.438 174.734 176.117 0.090 0.000 1.129 181 I CA -0.441 60.895 61.300 0.059 0.000 1.042 181 I CB 1.436 39.452 38.000 0.027 0.000 1.242 181 I HN 0.790 nan 8.210 nan 0.000 0.421 182 c N 5.977 124.611 118.600 0.057 0.000 2.391 182 c HA 1.003 5.574 4.570 0.002 0.000 0.339 182 c C 0.179 174.291 174.090 0.036 0.000 1.205 182 c CA -0.312 56.053 56.329 0.060 0.000 1.937 182 c CB 0.627 43.157 42.510 0.034 0.000 2.341 182 c HN 0.845 nan 8.230 nan 0.000 0.516 183 A N 1.632 124.491 122.820 0.065 0.000 2.577 183 A HA 0.872 5.193 4.320 0.002 0.000 0.297 183 A C -0.089 177.522 177.584 0.045 0.000 1.060 183 A CA 0.487 52.519 52.037 -0.007 0.000 0.697 183 A CB 0.726 19.606 19.000 -0.200 0.000 1.281 183 A HN 2.568 nan 8.150 nan 0.000 0.402 184 G N 0.457 109.249 108.800 -0.013 0.000 2.601 184 G HA2 0.487 4.448 3.960 0.002 0.000 0.224 184 G HA3 0.487 4.448 3.960 0.002 0.000 0.224 184 G C 0.736 175.600 174.900 -0.059 0.000 1.171 184 G CA 1.854 46.940 45.100 -0.022 0.000 1.009 184 G HN 2.757 nan 8.290 nan 0.000 0.589 185 A N -2.157 120.614 122.820 -0.081 0.000 3.080 185 A HA 0.124 4.446 4.320 0.002 0.000 0.254 185 A C 1.866 179.431 177.584 -0.032 0.000 1.277 185 A CA 2.624 54.590 52.037 -0.118 0.000 1.065 185 A CB -2.167 16.689 19.000 -0.240 0.000 1.160 185 A HN 2.665 nan 8.150 nan 0.000 0.886 186 S N -1.787 113.904 115.700 -0.016 0.000 2.593 186 S HA 0.505 4.976 4.470 0.002 0.000 0.236 186 S C 1.724 176.328 174.600 0.007 0.000 0.991 186 S CA 1.213 59.415 58.200 0.003 0.000 0.963 186 S CB 0.417 63.620 63.200 0.004 0.000 0.865 186 S HN 2.480 nan 8.310 nan 0.000 0.488 187 G N -0.228 108.575 108.800 0.005 0.000 2.192 187 G HA2 -0.114 3.847 3.960 0.002 0.000 0.193 187 G HA3 -0.114 3.847 3.960 0.002 0.000 0.193 187 G C -0.243 174.662 174.900 0.008 0.000 0.999 187 G CA -0.097 45.009 45.100 0.009 0.000 0.659 187 G HN 0.831 nan 8.290 nan 0.000 0.503 188 V N 0.276 120.192 119.914 0.004 0.000 2.851 188 V HA 0.822 4.943 4.120 0.002 0.000 0.307 188 V C -0.601 175.496 176.094 0.005 0.000 1.129 188 V CA 0.039 62.341 62.300 0.004 0.000 0.932 188 V CB 2.058 33.881 31.823 0.001 0.000 1.024 188 V HN 0.691 nan 8.190 nan 0.000 0.426 189 S N 2.667 118.372 115.700 0.009 0.000 2.538 189 S HA 0.647 5.118 4.470 0.002 0.000 0.288 189 S C -0.346 174.263 174.600 0.014 0.000 1.108 189 S CA -0.367 57.839 58.200 0.010 0.000 0.971 189 S CB 1.922 65.126 63.200 0.006 0.000 1.041 189 S HN 0.747 nan 8.310 nan 0.000 0.483 190 S N 2.175 117.882 115.700 0.012 0.000 2.576 190 S HA 0.527 4.999 4.470 0.002 0.000 0.276 190 S C -0.190 174.409 174.600 -0.002 0.000 1.339 190 S CA -0.316 57.886 58.200 0.003 0.000 1.039 190 S CB 0.605 63.780 63.200 -0.041 0.000 0.902 190 S HN 0.800 nan 8.310 nan 0.000 0.516 191 c N 2.299 120.914 118.600 0.024 0.000 3.336 191 c HA 0.531 5.102 4.570 0.002 0.000 0.339 191 c C -0.953 173.186 174.090 0.081 0.000 1.468 191 c CA -0.968 55.394 56.329 0.054 0.000 1.287 191 c CB 0.833 43.390 42.510 0.079 0.000 1.682 191 c HN 0.880 nan 8.230 nan 0.000 0.451 192 M N 2.400 122.066 119.600 0.111 0.000 2.336 192 M HA 0.324 4.805 4.480 0.002 0.000 0.371 192 M C 1.247 177.634 176.300 0.144 0.000 1.542 192 M CA 2.161 57.539 55.300 0.130 0.000 0.959 192 M CB -0.416 32.273 32.600 0.147 0.000 2.033 192 M HN 1.111 nan 8.290 nan 0.000 0.472 193 G N 1.772 110.669 108.800 0.162 0.000 2.195 193 G HA2 -0.197 3.764 3.960 0.002 0.000 0.224 193 G HA3 -0.197 3.764 3.960 0.002 0.000 0.224 193 G C 0.603 175.653 174.900 0.250 0.000 0.990 193 G CA 0.061 45.292 45.100 0.219 0.000 0.639 193 G HN 0.646 nan 8.290 nan 0.000 0.514 194 D N 0.834 121.330 120.400 0.161 0.000 2.346 194 D HA 0.199 4.840 4.640 0.002 0.000 0.206 194 D C 1.420 177.786 176.300 0.110 0.000 1.001 194 D CA 0.650 54.727 54.000 0.127 0.000 0.871 194 D CB 0.103 40.942 40.800 0.064 0.000 0.943 194 D HN 0.321 nan 8.370 nan 0.000 0.518 195 S N -0.312 115.462 115.700 0.123 0.000 2.599 195 S HA 0.218 4.689 4.470 0.002 0.000 0.303 195 S C 1.536 176.174 174.600 0.063 0.000 1.267 195 S CA 1.005 59.291 58.200 0.143 0.000 1.055 195 S CB 0.511 63.909 63.200 0.329 0.000 0.790 195 S HN 0.496 nan 8.310 nan 0.000 0.500 196 G N 2.322 111.138 108.800 0.027 0.000 2.184 196 G HA2 -0.207 3.754 3.960 0.002 0.000 0.264 196 G HA3 -0.207 3.754 3.960 0.002 0.000 0.264 196 G C 0.423 175.354 174.900 0.052 0.000 0.975 196 G CA 0.121 45.223 45.100 0.002 0.000 0.642 196 G HN 1.121 nan 8.290 nan 0.000 0.536 197 G N 0.112 108.956 108.800 0.073 0.000 2.588 197 G HA2 0.677 4.638 3.960 0.002 0.000 0.281 197 G HA3 0.677 4.638 3.960 0.002 0.000 0.281 197 G C -2.161 172.783 174.900 0.073 0.000 1.236 197 G CA -0.510 44.637 45.100 0.078 0.000 0.969 197 G HN 0.297 nan 8.290 nan 0.000 0.504 198 P HA 0.321 nan 4.420 nan 0.000 0.286 198 P C -0.988 176.251 177.300 -0.100 0.000 1.261 198 P CA -0.542 62.551 63.100 -0.012 0.000 0.821 198 P CB 1.891 33.612 31.700 0.035 0.000 1.013 199 L N 4.616 125.744 121.223 -0.160 0.000 2.366 199 L HA 0.382 4.723 4.340 0.002 0.000 0.266 199 L C -0.719 175.997 176.870 -0.258 0.000 1.010 199 L CA -0.889 53.765 54.840 -0.309 0.000 0.879 199 L CB 1.006 42.682 42.059 -0.639 0.000 1.228 199 L HN 0.180 nan 8.230 nan 0.000 0.439 200 V N 1.864 121.654 119.914 -0.207 0.000 2.407 200 V HA 0.635 4.756 4.120 0.002 0.000 0.278 200 V C -0.257 175.948 176.094 0.185 0.000 1.037 200 V CA -0.405 61.865 62.300 -0.050 0.000 0.900 200 V CB 0.873 32.686 31.823 -0.017 0.000 0.983 200 V HN 0.831 nan 8.190 nan 0.000 0.459 201 c N 5.704 124.368 118.600 0.107 0.000 2.340 201 c HA 0.614 5.185 4.570 0.002 0.000 0.323 201 c C 0.179 174.350 174.090 0.135 0.000 1.260 201 c CA -0.882 55.513 56.329 0.111 0.000 1.464 201 c CB 0.839 43.310 42.510 -0.065 0.000 2.156 201 c HN 1.121 nan 8.230 nan 0.000 0.476 202 K N 3.365 123.700 120.400 -0.108 0.000 2.322 202 K HA 0.328 4.649 4.320 0.002 0.000 0.283 202 K C -0.363 176.156 176.600 -0.134 0.000 1.042 202 K CA 0.288 56.313 56.287 -0.436 0.000 0.958 202 K CB 0.475 32.213 32.500 -1.271 0.000 0.984 202 K HN 0.746 nan 8.250 nan 0.000 0.473 203 K N 4.512 124.858 120.400 -0.091 0.000 2.640 203 K HA 0.138 4.459 4.320 0.002 0.000 0.245 203 K C -1.041 175.518 176.600 -0.069 0.000 0.962 203 K CA -0.472 55.794 56.287 -0.034 0.000 0.896 203 K CB 0.518 33.064 32.500 0.077 0.000 1.147 203 K HN 0.940 nan 8.250 nan 0.000 0.445 204 N N 3.028 121.675 118.700 -0.089 0.000 2.754 204 N HA -0.223 4.518 4.740 0.002 0.000 0.248 204 N C 0.544 176.010 175.510 -0.074 0.000 1.093 204 N CA 1.324 54.330 53.050 -0.074 0.000 0.699 204 N CB -1.334 37.119 38.487 -0.056 0.000 1.016 204 N HN 1.097 nan 8.380 nan 0.000 0.552 205 G N -1.915 106.817 108.800 -0.115 0.000 2.258 205 G HA2 -0.096 3.866 3.960 0.002 0.000 0.233 205 G HA3 -0.096 3.866 3.960 0.002 0.000 0.233 205 G C 0.133 174.953 174.900 -0.132 0.000 1.006 205 G CA 0.640 45.669 45.100 -0.118 0.000 0.620 205 G HN 1.200 nan 8.290 nan 0.000 0.511 206 A N -0.511 122.249 122.820 -0.100 0.000 2.306 206 A HA 0.678 4.999 4.320 0.002 0.000 0.330 206 A C -0.412 177.121 177.584 -0.085 0.000 1.146 206 A CA -0.514 51.500 52.037 -0.039 0.000 0.827 206 A CB 0.668 19.675 19.000 0.013 0.000 1.178 206 A HN 0.586 nan 8.150 nan 0.000 0.490 207 W N 0.936 122.243 121.300 0.013 0.000 2.322 207 W HA 0.472 5.132 4.660 0.000 0.000 0.307 207 W C -0.091 176.305 176.519 -0.204 0.000 1.220 207 W CA 0.354 57.679 57.345 -0.034 0.000 1.210 207 W CB 1.681 31.194 29.460 0.089 0.000 1.223 207 W HN 0.604 nan 8.180 nan 0.000 0.511 208 T N 4.396 118.999 114.554 0.081 0.000 2.876 208 T HA 0.281 4.633 4.350 0.002 0.000 0.289 208 T C -1.003 173.599 174.700 -0.163 0.000 1.014 208 T CA -0.858 61.213 62.100 -0.050 0.000 0.986 208 T CB 1.410 70.331 68.868 0.088 0.000 1.021 208 T HN 0.111 nan 8.240 nan 0.000 0.458 209 L N 4.162 125.262 121.223 -0.206 0.000 2.407 209 L HA 0.260 4.601 4.340 0.002 0.000 0.282 209 L C 0.747 177.468 176.870 -0.247 0.000 1.110 209 L CA 0.534 55.244 54.840 -0.216 0.000 0.863 209 L CB 0.080 42.041 42.059 -0.164 0.000 1.207 209 L HN 0.610 nan 8.230 nan 0.000 0.454 210 V N 3.895 123.601 119.914 -0.346 0.000 3.263 210 V HA 0.453 4.574 4.120 0.002 0.000 0.248 210 V C 0.965 176.914 176.094 -0.242 0.000 1.145 210 V CA 0.785 62.820 62.300 -0.441 0.000 1.107 210 V CB 0.349 31.684 31.823 -0.814 0.000 0.797 210 V HN 0.829 nan 8.190 nan 0.000 0.467 211 G N -0.716 107.968 108.800 -0.193 0.000 2.690 211 G HA2 0.694 4.655 3.960 0.002 0.000 0.291 211 G HA3 0.694 4.655 3.960 0.002 0.000 0.291 211 G C -1.749 173.182 174.900 0.050 0.000 1.403 211 G CA -0.545 44.528 45.100 -0.046 0.000 0.864 211 G HN 0.013 nan 8.290 nan 0.000 0.480 212 I N 0.263 120.929 120.570 0.159 0.000 2.530 212 I HA 0.341 4.512 4.170 0.002 0.000 0.297 212 I C 0.095 176.331 176.117 0.198 0.000 1.011 212 I CA -1.075 60.310 61.300 0.141 0.000 1.107 212 I CB 2.418 40.463 38.000 0.076 0.000 1.285 212 I HN 0.174 nan 8.210 nan 0.000 0.436 213 V N 4.781 124.781 119.914 0.143 0.000 2.529 213 V HA 0.082 4.203 4.120 0.002 0.000 0.292 213 V C 0.577 176.670 176.094 -0.001 0.000 1.028 213 V CA 0.558 62.836 62.300 -0.037 0.000 1.074 213 V CB 0.885 32.705 31.823 -0.006 0.000 0.958 213 V HN 0.948 nan 8.190 nan 0.000 0.481 214 S N 4.488 120.101 115.700 -0.145 0.000 3.214 214 S HA 0.415 4.886 4.470 0.002 0.000 0.182 214 S C -0.137 174.526 174.600 0.106 0.000 0.728 214 S CA -0.134 58.147 58.200 0.136 0.000 0.814 214 S CB 0.529 63.836 63.200 0.178 0.000 0.859 214 S HN 0.868 nan 8.310 nan 0.000 0.647 215 W N 0.222 121.356 121.300 -0.277 0.000 3.039 215 W HA 0.671 5.332 4.660 0.002 0.000 0.354 215 W C -0.200 176.087 176.519 -0.386 0.000 1.206 215 W CA -0.347 56.803 57.345 -0.325 0.000 1.134 215 W CB 0.357 29.619 29.460 -0.329 0.000 1.493 215 W HN 0.698 nan 8.180 nan 0.000 0.591 216 G N 0.285 109.011 108.800 -0.124 0.000 2.356 216 G HA2 0.277 4.238 3.960 0.002 0.000 0.281 216 G HA3 0.277 4.238 3.960 0.002 0.000 0.281 216 G C -1.172 173.768 174.900 0.066 0.000 1.246 216 G CA -0.254 44.608 45.100 -0.395 0.000 0.889 216 G HN 0.803 nan 8.290 nan 0.000 0.486 217 S N -0.146 115.689 115.700 0.225 0.000 2.546 217 S HA 0.283 4.754 4.470 0.002 0.000 0.290 217 S C 1.910 176.568 174.600 0.097 0.000 1.290 217 S CA 1.013 59.382 58.200 0.281 0.000 1.069 217 S CB 0.777 64.079 63.200 0.171 0.000 0.846 217 S HN 1.983 nan 8.310 nan 0.000 0.495 218 S N 3.310 119.063 115.700 0.088 0.000 2.595 218 S HA -0.007 4.464 4.470 0.002 0.000 0.235 218 S C 1.107 175.547 174.600 -0.266 0.000 0.974 218 S CA 1.133 59.323 58.200 -0.016 0.000 0.942 218 S CB -0.231 62.980 63.200 0.019 0.000 0.766 218 S HN 0.748 nan 8.310 nan 0.000 0.536 219 T N 0.104 114.439 114.554 -0.365 0.000 3.144 219 T HA 0.240 4.591 4.350 0.002 0.000 0.290 219 T C 0.061 174.508 174.700 -0.422 0.000 0.966 219 T CA 0.225 61.838 62.100 -0.811 0.000 0.907 219 T CB -0.541 67.989 68.868 -0.563 0.000 1.152 219 T HN 0.536 nan 8.240 nan 0.000 0.532 220 c N 2.493 120.994 118.600 -0.164 0.000 4.454 220 c HA -0.137 4.434 4.570 0.002 0.000 0.301 220 c C 0.947 175.026 174.090 -0.018 0.000 1.366 220 c CA -0.008 56.300 56.329 -0.035 0.000 2.016 220 c CB -3.144 39.385 42.510 0.032 0.000 1.253 220 c HN 0.655 nan 8.230 nan 0.000 0.770 221 S N 0.945 116.627 115.700 -0.031 0.000 2.555 221 S HA 0.275 4.747 4.470 0.002 0.000 0.293 221 S C 1.531 176.125 174.600 -0.009 0.000 1.248 221 S CA 0.690 58.880 58.200 -0.018 0.000 1.096 221 S CB 0.631 63.820 63.200 -0.018 0.000 0.881 221 S HN 0.938 nan 8.310 nan 0.000 0.498 222 T N 1.471 116.024 114.554 -0.002 0.000 3.163 222 T HA -0.009 4.342 4.350 0.002 0.000 0.260 222 T C 1.103 175.798 174.700 -0.008 0.000 1.156 222 T CA 0.713 62.812 62.100 -0.002 0.000 1.072 222 T CB -0.304 68.569 68.868 0.008 0.000 0.937 222 T HN 0.585 nan 8.240 nan 0.000 0.528 223 S N -0.179 115.516 115.700 -0.009 0.000 2.593 223 S HA 0.291 4.762 4.470 0.002 0.000 0.236 223 S C 0.211 174.790 174.600 -0.035 0.000 0.991 223 S CA -0.740 57.463 58.200 0.005 0.000 0.963 223 S CB 0.155 63.375 63.200 0.033 0.000 0.865 223 S HN 0.433 nan 8.310 nan 0.000 0.488 224 T N 4.156 118.649 114.554 -0.102 0.000 2.863 224 T HA 0.606 4.957 4.350 0.002 0.000 0.285 224 T C -3.157 171.389 174.700 -0.258 0.000 1.009 224 T CA -1.815 60.135 62.100 -0.249 0.000 0.989 224 T CB 1.854 70.653 68.868 -0.115 0.000 1.004 224 T HN -0.004 nan 8.240 nan 0.000 0.455 225 P HA 0.392 nan 4.420 nan 0.000 0.278 225 P C -0.056 177.252 177.300 0.013 0.000 1.238 225 P CA -0.298 62.690 63.100 -0.188 0.000 0.794 225 P CB 0.504 32.044 31.700 -0.266 0.000 0.955 226 G N 1.044 109.796 108.800 -0.080 0.000 2.367 226 G HA2 0.512 4.473 3.960 0.002 0.000 0.314 226 G HA3 0.512 4.473 3.960 0.002 0.000 0.314 226 G C -0.820 173.844 174.900 -0.394 0.000 1.130 226 G CA -0.497 44.442 45.100 -0.268 0.000 0.864 226 G HN 0.338 nan 8.290 nan 0.000 0.486 227 V N 1.597 120.975 119.914 -0.895 0.000 2.547 227 V HA 0.545 4.666 4.120 0.002 0.000 0.299 227 V C -0.859 174.720 176.094 -0.859 0.000 1.040 227 V CA -0.703 61.075 62.300 -0.869 0.000 0.913 227 V CB 0.884 31.703 31.823 -1.673 0.000 0.992 227 V HN 0.642 nan 8.190 nan 0.000 0.449 228 Y N 1.016 121.165 120.300 -0.252 0.000 2.576 228 Y HA 0.738 5.289 4.550 0.002 0.000 0.346 228 Y C 0.421 176.294 175.900 -0.044 0.000 1.018 228 Y CA -0.962 57.068 58.100 -0.118 0.000 1.050 228 Y CB 1.797 40.190 38.460 -0.111 0.000 1.280 228 Y HN 0.743 nan 8.280 nan 0.000 0.474 229 A N 2.034 124.932 122.820 0.130 0.000 2.409 229 A HA 0.415 4.736 4.320 0.002 0.000 0.262 229 A C 0.090 177.723 177.584 0.082 0.000 1.113 229 A CA -0.571 51.525 52.037 0.099 0.000 0.790 229 A CB 0.066 19.113 19.000 0.079 0.000 1.046 229 A HN 0.790 nan 8.150 nan 0.000 0.496 230 R N 3.548 124.086 120.500 0.063 0.000 2.220 230 R HA 0.309 4.650 4.340 0.002 0.000 0.340 230 R C 0.278 176.598 176.300 0.033 0.000 1.076 230 R CA -0.405 55.718 56.100 0.039 0.000 0.920 230 R CB 0.272 30.600 30.300 0.047 0.000 1.062 230 R HN 0.509 nan 8.270 nan 0.000 0.469 231 V N 3.376 123.297 119.914 0.012 0.000 2.332 231 V HA -0.293 3.828 4.120 0.002 0.000 0.248 231 V C 2.389 178.511 176.094 0.047 0.000 1.055 231 V CA 2.493 64.805 62.300 0.020 0.000 1.038 231 V CB -0.625 31.186 31.823 -0.021 0.000 0.651 231 V HN 0.981 nan 8.190 nan 0.000 0.450 232 T N -0.848 113.742 114.554 0.061 0.000 2.759 232 T HA -0.170 4.181 4.350 0.002 0.000 0.269 232 T C 1.772 176.517 174.700 0.075 0.000 1.042 232 T CA 1.527 63.683 62.100 0.093 0.000 1.140 232 T CB -0.476 68.479 68.868 0.145 0.000 0.864 232 T HN 0.495 nan 8.240 nan 0.000 0.455 233 A N 0.183 123.042 122.820 0.064 0.000 2.167 233 A HA 0.437 4.758 4.320 0.002 0.000 0.214 233 A C 1.753 179.370 177.584 0.055 0.000 1.151 233 A CA 0.471 52.541 52.037 0.055 0.000 0.735 233 A CB -0.209 18.818 19.000 0.045 0.000 0.802 233 A HN 0.455 nan 8.150 nan 0.000 0.467 234 L N -1.802 119.462 121.223 0.068 0.000 3.135 234 L HA 0.221 4.562 4.340 0.002 0.000 0.279 234 L C 1.650 178.627 176.870 0.177 0.000 1.200 234 L CA 0.441 55.338 54.840 0.096 0.000 1.016 234 L CB 0.359 42.447 42.059 0.049 0.000 1.391 234 L HN 0.164 nan 8.230 nan 0.000 0.588 235 V N 0.019 120.007 119.914 0.124 0.000 2.871 235 V HA -0.122 3.999 4.120 0.002 0.000 0.256 235 V C 1.975 178.117 176.094 0.080 0.000 1.082 235 V CA 1.337 63.697 62.300 0.100 0.000 1.105 235 V CB -0.015 31.846 31.823 0.063 0.000 0.713 235 V HN 0.477 nan 8.190 nan 0.000 0.473 236 N N -0.531 118.228 118.700 0.097 0.000 2.216 236 N HA -0.176 4.565 4.740 0.002 0.000 0.183 236 N C 1.323 176.889 175.510 0.093 0.000 1.017 236 N CA 1.772 54.862 53.050 0.066 0.000 0.861 236 N CB -0.537 37.984 38.487 0.056 0.000 0.986 236 N HN 0.790 nan 8.380 nan 0.000 0.428 237 W N 1.924 123.205 121.300 -0.031 0.000 2.355 237 W HA -0.159 4.502 4.660 0.002 0.000 0.309 237 W C 1.860 178.328 176.519 -0.085 0.000 1.206 237 W CA 1.206 58.529 57.345 -0.036 0.000 1.284 237 W CB -0.415 29.043 29.460 -0.003 0.000 1.145 237 W HN -0.225 nan 8.180 nan 0.000 0.502 238 V N 1.403 121.378 119.914 0.101 0.000 2.231 238 V HA -0.425 3.696 4.120 0.002 0.000 0.248 238 V C 2.654 178.521 176.094 -0.379 0.000 1.054 238 V CA 2.414 64.589 62.300 -0.208 0.000 1.015 238 V CB -1.335 30.479 31.823 -0.016 0.000 0.638 238 V HN 0.242 nan 8.190 nan 0.000 0.444 239 Q N -0.281 119.379 119.800 -0.234 0.000 2.096 239 Q HA -0.315 4.026 4.340 0.002 0.000 0.208 239 Q C 2.246 178.082 176.000 -0.275 0.000 0.993 239 Q CA 2.419 58.087 55.803 -0.224 0.000 0.862 239 Q CB -0.608 28.059 28.738 -0.117 0.000 0.915 239 Q HN 0.813 nan 8.270 nan 0.000 0.416 240 Q N -0.543 119.100 119.800 -0.262 0.000 2.230 240 Q HA -0.075 4.266 4.340 0.002 0.000 0.202 240 Q C 1.408 177.173 176.000 -0.393 0.000 0.963 240 Q CA 1.344 56.993 55.803 -0.258 0.000 0.866 240 Q CB 0.256 28.896 28.738 -0.162 0.000 0.931 240 Q HN 0.339 nan 8.270 nan 0.000 0.452 241 T N 0.716 114.891 114.554 -0.631 0.000 2.942 241 T HA -0.034 4.317 4.350 0.002 0.000 0.265 241 T C 1.482 175.710 174.700 -0.786 0.000 1.062 241 T CA 0.308 61.943 62.100 -0.775 0.000 1.139 241 T CB 0.050 68.221 68.868 -1.163 0.000 0.883 241 T HN 0.128 nan 8.240 nan 0.000 0.468 242 L N 1.204 121.929 121.223 -0.829 0.000 2.156 242 L HA 0.211 4.552 4.340 0.002 0.000 0.208 242 L C 2.563 179.201 176.870 -0.386 0.000 1.095 242 L CA 1.043 55.381 54.840 -0.837 0.000 0.770 242 L CB -0.904 40.666 42.059 -0.816 0.000 0.914 242 L HN 0.228 nan 8.230 nan 0.000 0.439 243 A N -1.256 121.380 122.820 -0.305 0.000 1.970 243 A HA 0.173 4.494 4.320 0.002 0.000 0.216 243 A C 2.070 179.581 177.584 -0.121 0.000 1.170 243 A CA 1.051 52.983 52.037 -0.174 0.000 0.645 243 A CB -0.496 18.409 19.000 -0.159 0.000 0.816 243 A HN 0.307 nan 8.150 nan 0.000 0.447 244 A N -0.628 122.099 122.820 -0.154 0.000 2.415 244 A HA 0.368 4.689 4.320 0.002 0.000 0.248 244 A C 0.400 177.957 177.584 -0.045 0.000 1.299 244 A CA -0.337 51.647 52.037 -0.087 0.000 0.899 244 A CB -0.150 18.794 19.000 -0.092 0.000 0.997 244 A HN 0.456 nan 8.150 nan 0.000 0.506 245 N N 0.000 118.680 118.700 -0.033 0.000 1.763 245 N HA 0.000 4.741 4.740 0.002 0.000 0.220 245 N CA 0.000 53.110 53.050 0.099 0.000 0.885 245 N CB 0.000 38.522 38.487 0.059 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667