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 1uwg_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQSPKF MSTSVGDRVS VTcKASQNVG THVAWYQQKP GQSPKTLIYS DATA SEQUENCE ASYRYSGVPD RFTGSGSGTD FTLTIRDVQS EDAAEYFcQQ YNLFPVTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAAVAWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSAD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.604 176.600 0.007 0.000 1.382 1 E CA 0.000 56.409 56.400 0.016 0.000 0.976 1 E CB 0.000 29.712 29.700 0.020 0.000 0.812 2 L N 3.032 124.251 121.223 -0.007 0.000 2.319 2 L HA 0.363 4.705 4.340 0.005 0.000 0.280 2 L C 0.074 176.937 176.870 -0.012 0.000 1.099 2 L CA -0.565 54.265 54.840 -0.016 0.000 0.828 2 L CB 0.994 43.027 42.059 -0.042 0.000 1.150 2 L HN 0.251 nan 8.230 nan 0.000 0.442 3 V N 4.805 124.721 119.914 0.003 0.000 2.509 3 V HA 0.332 4.454 4.120 0.005 0.000 0.284 3 V C 0.422 176.522 176.094 0.011 0.000 1.047 3 V CA -0.444 61.865 62.300 0.014 0.000 0.952 3 V CB 1.655 33.495 31.823 0.028 0.000 0.988 3 V HN 0.622 nan 8.190 nan 0.000 0.469 4 M N 4.363 123.971 119.600 0.014 0.000 2.023 4 M HA 0.282 4.765 4.480 0.005 0.000 0.325 4 M C -0.037 176.294 176.300 0.052 0.000 0.963 4 M CA -0.183 55.124 55.300 0.012 0.000 0.928 4 M CB 1.238 33.814 32.600 -0.039 0.000 1.429 4 M HN 0.795 nan 8.290 nan 0.000 0.404 5 T N 1.913 116.508 114.554 0.067 0.000 2.744 5 T HA 0.515 4.868 4.350 0.005 0.000 0.291 5 T C -0.453 174.310 174.700 0.105 0.000 0.957 5 T CA -0.442 61.708 62.100 0.083 0.000 1.002 5 T CB 1.421 70.333 68.868 0.075 0.000 0.919 5 T HN 0.747 nan 8.240 nan 0.000 0.468 6 Q N 3.303 123.173 119.800 0.117 0.000 2.309 6 Q HA 0.653 4.996 4.340 0.005 0.000 0.264 6 Q C -0.970 175.112 176.000 0.137 0.000 1.008 6 Q CA -0.740 55.153 55.803 0.151 0.000 0.853 6 Q CB 1.547 30.380 28.738 0.158 0.000 1.314 6 Q HN 0.952 nan 8.270 nan 0.000 0.448 7 S N 2.641 118.431 115.700 0.150 0.000 2.596 7 S HA 0.711 5.184 4.470 0.005 0.000 0.270 7 S C -2.949 171.713 174.600 0.103 0.000 1.155 7 S CA -1.204 57.065 58.200 0.115 0.000 0.827 7 S CB 1.906 65.163 63.200 0.095 0.000 1.130 7 S HN 0.576 nan 8.310 nan 0.000 0.467 8 P HA 0.425 nan 4.420 nan 0.000 0.276 8 P C 0.018 177.377 177.300 0.098 0.000 1.261 8 P CA -0.449 62.700 63.100 0.082 0.000 0.800 8 P CB 0.893 32.635 31.700 0.069 0.000 1.066 9 K N -0.268 120.204 120.400 0.120 0.000 2.097 9 K HA 0.037 4.360 4.320 0.005 0.000 0.205 9 K C 0.503 177.225 176.600 0.203 0.000 1.050 9 K CA 1.402 57.772 56.287 0.138 0.000 0.938 9 K CB -0.233 32.346 32.500 0.132 0.000 0.718 9 K HN 0.445 nan 8.250 nan 0.000 0.442 10 F N 0.317 120.294 119.950 0.045 0.000 2.591 10 F HA 0.408 4.939 4.527 0.006 0.000 0.309 10 F C -1.449 174.382 175.800 0.051 0.000 1.098 10 F CA -1.083 56.947 58.000 0.051 0.000 0.937 10 F CB 1.549 40.580 39.000 0.051 0.000 1.250 10 F HN -0.177 nan 8.300 nan 0.000 0.447 11 M N 5.276 124.492 119.600 -0.640 0.000 2.322 11 M HA 0.542 5.024 4.480 0.005 0.000 0.286 11 M C -2.127 173.863 176.300 -0.517 0.000 1.111 11 M CA -0.344 54.713 55.300 -0.405 0.000 0.941 11 M CB 2.062 34.559 32.600 -0.173 0.000 1.671 11 M HN 0.547 nan 8.290 nan 0.000 0.470 12 S N 2.160 117.716 115.700 -0.241 0.000 2.473 12 S HA 0.851 5.324 4.470 0.005 0.000 0.307 12 S C -1.012 173.567 174.600 -0.036 0.000 1.094 12 S CA -0.124 58.016 58.200 -0.100 0.000 1.070 12 S CB 1.800 65.060 63.200 0.100 0.000 1.019 12 S HN 0.890 nan 8.310 nan 0.000 0.480 13 T N 2.527 117.057 114.554 -0.040 0.000 2.840 13 T HA 0.499 4.852 4.350 0.005 0.000 0.317 13 T C -0.869 173.805 174.700 -0.044 0.000 1.401 13 T CA -0.479 61.597 62.100 -0.038 0.000 1.028 13 T CB 1.461 70.290 68.868 -0.064 0.000 1.317 13 T HN 0.578 nan 8.240 nan 0.000 0.495 14 S N 0.859 116.533 115.700 -0.043 0.000 2.632 14 S HA 0.462 4.935 4.470 0.005 0.000 0.267 14 S C 0.079 174.640 174.600 -0.066 0.000 1.276 14 S CA -0.666 57.501 58.200 -0.054 0.000 0.998 14 S CB 0.996 64.171 63.200 -0.042 0.000 0.953 14 S HN 0.585 nan 8.310 nan 0.000 0.547 15 V N 1.887 121.759 119.914 -0.070 0.000 2.529 15 V HA 0.434 4.557 4.120 0.005 0.000 0.292 15 V C 1.339 177.394 176.094 -0.065 0.000 1.028 15 V CA 1.534 63.793 62.300 -0.069 0.000 1.074 15 V CB 0.026 31.809 31.823 -0.066 0.000 0.958 15 V HN 1.260 nan 8.190 nan 0.000 0.481 16 G N 3.892 112.648 108.800 -0.073 0.000 2.176 16 G HA2 -0.169 3.793 3.960 0.005 0.000 0.232 16 G HA3 -0.169 3.793 3.960 0.005 0.000 0.232 16 G C -0.031 174.822 174.900 -0.079 0.000 0.986 16 G CA 0.012 45.069 45.100 -0.073 0.000 0.643 16 G HN 0.650 nan 8.290 nan 0.000 0.522 17 D N -0.198 120.152 120.400 -0.083 0.000 2.398 17 D HA 0.579 5.222 4.640 0.005 0.000 0.247 17 D C 0.821 177.055 176.300 -0.110 0.000 1.227 17 D CA -0.094 53.855 54.000 -0.085 0.000 0.980 17 D CB 0.604 41.359 40.800 -0.076 0.000 1.106 17 D HN 0.516 nan 8.370 nan 0.000 0.493 18 R N 0.044 120.480 120.500 -0.107 0.000 2.534 18 R HA 0.594 4.937 4.340 0.005 0.000 0.301 18 R C -1.299 174.926 176.300 -0.124 0.000 0.961 18 R CA -0.672 55.351 56.100 -0.129 0.000 0.871 18 R CB 1.062 31.293 30.300 -0.115 0.000 1.170 18 R HN 0.280 nan 8.270 nan 0.000 0.446 19 V N 0.057 119.878 119.914 -0.154 0.000 3.130 19 V HA 0.795 4.918 4.120 0.005 0.000 0.310 19 V C -1.118 174.874 176.094 -0.170 0.000 1.158 19 V CA -0.824 61.391 62.300 -0.142 0.000 1.029 19 V CB 2.305 34.043 31.823 -0.142 0.000 1.057 19 V HN 0.876 nan 8.190 nan 0.000 0.436 20 S N 0.396 116.010 115.700 -0.144 0.000 2.571 20 S HA 0.809 5.282 4.470 0.005 0.000 0.284 20 S C -0.708 173.814 174.600 -0.132 0.000 1.128 20 S CA -0.729 57.373 58.200 -0.164 0.000 0.970 20 S CB 1.329 64.450 63.200 -0.131 0.000 1.039 20 S HN 1.056 nan 8.310 nan 0.000 0.485 21 V N 2.225 122.027 119.914 -0.187 0.000 2.743 21 V HA 0.688 4.811 4.120 0.005 0.000 0.301 21 V C 0.400 176.516 176.094 0.036 0.000 1.057 21 V CA -0.229 62.029 62.300 -0.071 0.000 1.006 21 V CB 1.686 33.465 31.823 -0.074 0.000 1.024 21 V HN 1.008 nan 8.190 nan 0.000 0.473 22 T N 1.903 116.583 114.554 0.211 0.000 2.906 22 T HA 0.528 4.881 4.350 0.005 0.000 0.295 22 T C -1.136 173.801 174.700 0.395 0.000 1.061 22 T CA -0.236 62.044 62.100 0.300 0.000 1.000 22 T CB 1.559 70.528 68.868 0.168 0.000 1.103 22 T HN 0.769 nan 8.240 nan 0.000 0.486 23 c N 2.357 121.214 118.600 0.427 0.000 2.626 23 c HA 0.766 5.339 4.570 0.005 0.000 0.310 23 c C -0.652 173.604 174.090 0.276 0.000 1.191 23 c CA -0.873 55.632 56.329 0.294 0.000 1.517 23 c CB 1.513 44.121 42.510 0.164 0.000 2.102 23 c HN 0.858 nan 8.230 nan 0.000 0.479 24 K N 2.201 122.712 120.400 0.185 0.000 2.394 24 K HA 0.747 5.070 4.320 0.005 0.000 0.260 24 K C -0.220 176.460 176.600 0.133 0.000 0.967 24 K CA -0.002 56.385 56.287 0.168 0.000 0.855 24 K CB 1.141 33.711 32.500 0.117 0.000 1.101 24 K HN 0.830 nan 8.250 nan 0.000 0.433 25 A N 2.128 125.050 122.820 0.169 0.000 2.271 25 A HA 0.348 4.671 4.320 0.005 0.000 0.288 25 A C 0.532 178.164 177.584 0.080 0.000 1.094 25 A CA 0.034 52.134 52.037 0.105 0.000 0.828 25 A CB 0.449 19.534 19.000 0.142 0.000 1.091 25 A HN 0.875 nan 8.150 nan 0.000 0.493 26 S N -0.574 115.155 115.700 0.048 0.000 2.557 26 S HA 0.339 4.811 4.470 0.005 0.000 0.223 26 S C 0.180 174.798 174.600 0.031 0.000 0.969 26 S CA -0.014 58.208 58.200 0.038 0.000 0.927 26 S CB -0.142 63.074 63.200 0.027 0.000 0.806 26 S HN 0.707 nan 8.310 nan 0.000 0.489 27 Q N 1.462 121.284 119.800 0.037 0.000 2.443 27 Q HA 0.208 4.550 4.340 0.005 0.000 0.258 27 Q C -1.624 174.401 176.000 0.042 0.000 0.967 27 Q CA -0.612 55.207 55.803 0.027 0.000 0.951 27 Q CB 1.242 29.986 28.738 0.010 0.000 1.459 27 Q HN 0.317 nan 8.270 nan 0.000 0.415 28 N N 2.142 120.866 118.700 0.040 0.000 2.236 28 N HA -0.066 4.676 4.740 0.005 0.000 0.274 28 N C 0.140 175.679 175.510 0.048 0.000 1.339 28 N CA 0.765 53.847 53.050 0.054 0.000 0.845 28 N CB 0.815 39.319 38.487 0.029 0.000 1.091 28 N HN 0.456 nan 8.380 nan 0.000 0.489 29 V N 1.811 121.786 119.914 0.100 0.000 3.177 29 V HA 0.465 4.588 4.120 0.005 0.000 0.342 29 V C 1.411 177.547 176.094 0.069 0.000 1.379 29 V CA 0.231 62.549 62.300 0.029 0.000 1.191 29 V CB -0.500 31.300 31.823 -0.038 0.000 1.167 29 V HN 0.845 nan 8.190 nan 0.000 0.471 30 G N 2.352 111.223 108.800 0.117 0.000 2.591 30 G HA2 -0.365 3.598 3.960 0.005 0.000 0.298 30 G HA3 -0.365 3.598 3.960 0.005 0.000 0.298 30 G C 0.757 175.828 174.900 0.284 0.000 1.195 30 G CA 1.352 46.537 45.100 0.142 0.000 0.989 30 G HN 1.671 nan 8.290 nan 0.000 0.551 31 T N -3.678 111.047 114.554 0.286 0.000 3.252 31 T HA 0.407 4.760 4.350 0.005 0.000 0.286 31 T C 0.469 175.242 174.700 0.123 0.000 1.013 31 T CA 0.517 62.813 62.100 0.326 0.000 0.914 31 T CB -0.135 68.874 68.868 0.236 0.000 1.131 31 T HN 0.710 nan 8.240 nan 0.000 0.529 32 H N 1.410 120.349 119.070 -0.218 0.000 2.970 32 H HA 0.479 5.038 4.556 0.005 0.000 0.226 32 H C -0.272 174.534 175.328 -0.869 0.000 1.909 32 H CA -0.093 55.495 56.048 -0.768 0.000 1.388 32 H CB 0.242 29.495 29.762 -0.848 0.000 1.773 32 H HN 0.334 nan 8.280 nan 0.000 0.559 33 V N 0.630 120.382 119.914 -0.270 0.000 2.888 33 V HA 0.793 4.916 4.120 0.005 0.000 0.309 33 V C -1.244 174.955 176.094 0.175 0.000 1.114 33 V CA -0.610 61.599 62.300 -0.152 0.000 0.940 33 V CB 1.845 33.220 31.823 -0.748 0.000 1.021 33 V HN 0.486 nan 8.190 nan 0.000 0.426 34 A N 4.916 127.806 122.820 0.117 0.000 2.350 34 A HA 0.975 5.298 4.320 0.005 0.000 0.318 34 A C -1.665 175.881 177.584 -0.063 0.000 1.132 34 A CA -0.760 51.352 52.037 0.125 0.000 0.811 34 A CB 1.488 20.562 19.000 0.124 0.000 1.313 34 A HN 1.030 nan 8.150 nan 0.000 0.454 35 W N -0.477 120.925 121.300 0.171 0.000 2.656 35 W HA 0.646 5.309 4.660 0.004 0.000 0.327 35 W C -1.303 175.308 176.519 0.154 0.000 1.041 35 W CA 0.091 57.579 57.345 0.238 0.000 1.229 35 W CB 1.665 31.238 29.460 0.188 0.000 1.397 35 W HN 0.610 nan 8.180 nan 0.000 0.479 36 Y N 1.691 122.275 120.300 0.474 0.000 2.462 36 Y HA 0.345 4.898 4.550 0.005 0.000 0.346 36 Y C -0.034 176.044 175.900 0.297 0.000 0.976 36 Y CA -1.179 57.112 58.100 0.318 0.000 1.044 36 Y CB 2.355 40.981 38.460 0.276 0.000 1.230 36 Y HN 0.284 nan 8.280 nan 0.000 0.455 37 Q N 3.450 123.374 119.800 0.207 0.000 2.333 37 Q HA 0.364 4.707 4.340 0.005 0.000 0.267 37 Q C -1.568 174.390 176.000 -0.071 0.000 1.012 37 Q CA -0.959 54.748 55.803 -0.158 0.000 0.824 37 Q CB 2.013 30.565 28.738 -0.310 0.000 1.290 37 Q HN 0.804 nan 8.270 nan 0.000 0.449 38 Q N 4.183 123.921 119.800 -0.102 0.000 2.363 38 Q HA 0.353 4.696 4.340 0.005 0.000 0.265 38 Q C -1.341 174.625 176.000 -0.056 0.000 1.032 38 Q CA -0.537 55.260 55.803 -0.010 0.000 0.746 38 Q CB 1.237 30.042 28.738 0.113 0.000 1.237 38 Q HN 0.492 nan 8.270 nan 0.000 0.475 39 K N 3.844 124.213 120.400 -0.052 0.000 2.202 39 K HA 0.331 4.654 4.320 0.005 0.000 0.264 39 K C -2.378 174.217 176.600 -0.008 0.000 1.010 39 K CA -1.819 54.447 56.287 -0.034 0.000 0.940 39 K CB 0.437 32.922 32.500 -0.024 0.000 0.983 39 K HN 0.468 nan 8.250 nan 0.000 0.475 40 P HA -0.098 nan 4.420 nan 0.000 0.260 40 P C 0.238 177.542 177.300 0.007 0.000 1.172 40 P CA 1.032 64.141 63.100 0.014 0.000 0.760 40 P CB 0.272 31.983 31.700 0.018 0.000 0.773 41 G N 1.960 110.765 108.800 0.008 0.000 2.198 41 G HA2 -0.238 3.725 3.960 0.005 0.000 0.260 41 G HA3 -0.238 3.725 3.960 0.005 0.000 0.260 41 G C -0.260 174.635 174.900 -0.008 0.000 1.025 41 G CA -0.184 44.916 45.100 0.000 0.000 0.769 41 G HN 0.615 nan 8.290 nan 0.000 0.507 42 Q N -0.743 119.050 119.800 -0.010 0.000 2.462 42 Q HA 0.598 4.941 4.340 0.005 0.000 0.285 42 Q C -0.310 175.675 176.000 -0.024 0.000 1.035 42 Q CA -0.757 55.036 55.803 -0.017 0.000 0.799 42 Q CB 1.555 30.284 28.738 -0.016 0.000 1.452 42 Q HN 0.235 nan 8.270 nan 0.000 0.404 43 S N 1.869 117.550 115.700 -0.031 0.000 2.579 43 S HA 0.253 4.725 4.470 0.005 0.000 0.275 43 S C -2.248 172.336 174.600 -0.025 0.000 1.345 43 S CA -0.788 57.385 58.200 -0.044 0.000 1.031 43 S CB -0.262 62.911 63.200 -0.045 0.000 0.892 43 S HN 0.337 nan 8.310 nan 0.000 0.529 44 P HA 0.255 nan 4.420 nan 0.000 0.268 44 P C -0.757 176.613 177.300 0.117 0.000 1.208 44 P CA -0.083 63.048 63.100 0.053 0.000 0.777 44 P CB 0.352 32.037 31.700 -0.026 0.000 0.875 45 K N 0.693 121.177 120.400 0.140 0.000 2.471 45 K HA 0.359 4.682 4.320 0.005 0.000 0.252 45 K C -0.802 175.745 176.600 -0.088 0.000 0.938 45 K CA -0.398 55.901 56.287 0.021 0.000 0.796 45 K CB 0.847 33.320 32.500 -0.044 0.000 1.161 45 K HN 0.287 nan 8.250 nan 0.000 0.425 46 T N 3.414 117.758 114.554 -0.350 0.000 2.902 46 T HA 0.092 4.444 4.350 0.005 0.000 0.301 46 T C 1.177 175.729 174.700 -0.246 0.000 1.012 46 T CA -0.017 61.685 62.100 -0.663 0.000 1.151 46 T CB 0.348 68.706 68.868 -0.850 0.000 0.946 46 T HN 0.417 nan 8.240 nan 0.000 0.542 47 L N 1.991 123.176 121.223 -0.063 0.000 2.362 47 L HA 0.458 4.801 4.340 0.005 0.000 0.204 47 L C 0.515 177.546 176.870 0.268 0.000 1.060 47 L CA 0.477 55.347 54.840 0.051 0.000 0.827 47 L CB 0.191 42.203 42.059 -0.078 0.000 1.027 47 L HN 0.545 nan 8.230 nan 0.000 0.474 48 I N -0.868 119.889 120.570 0.311 0.000 2.722 48 I HA 0.258 4.431 4.170 0.005 0.000 0.295 48 I C -1.400 174.896 176.117 0.299 0.000 1.161 48 I CA -0.862 60.594 61.300 0.261 0.000 1.032 48 I CB 2.488 40.660 38.000 0.288 0.000 1.244 48 I HN -0.074 nan 8.210 nan 0.000 0.421 49 Y N 2.279 122.610 120.300 0.051 0.000 2.536 49 Y HA 0.646 5.199 4.550 0.004 0.000 0.347 49 Y C 0.515 176.519 175.900 0.173 0.000 1.000 49 Y CA -1.474 56.666 58.100 0.067 0.000 1.051 49 Y CB 1.708 40.068 38.460 -0.166 0.000 1.259 49 Y HN 0.556 nan 8.280 nan 0.000 0.468 50 S N 1.250 117.141 115.700 0.318 0.000 3.698 50 S HA -0.145 4.328 4.470 0.005 0.000 0.338 50 S C 1.059 175.766 174.600 0.179 0.000 1.089 50 S CA 1.245 59.572 58.200 0.212 0.000 0.991 50 S CB -1.680 61.664 63.200 0.240 0.000 0.909 50 S HN 2.412 nan 8.310 nan 0.000 0.485 51 A N -0.996 121.960 122.820 0.228 0.000 2.621 51 A HA -0.356 3.967 4.320 0.005 0.000 0.235 51 A C 1.611 179.300 177.584 0.174 0.000 0.477 51 A CA 2.644 54.874 52.037 0.321 0.000 1.115 51 A CB -2.458 16.803 19.000 0.435 0.000 1.400 51 A HN 2.178 nan 8.150 nan 0.000 0.691 52 S N -2.924 112.740 115.700 -0.061 0.000 2.847 52 S HA 0.578 5.051 4.470 0.005 0.000 0.254 52 S C -0.098 174.227 174.600 -0.459 0.000 1.039 52 S CA 0.134 58.182 58.200 -0.254 0.000 1.113 52 S CB 0.100 63.089 63.200 -0.352 0.000 1.092 52 S HN 0.744 nan 8.310 nan 0.000 0.620 53 Y N 2.210 122.298 120.300 -0.354 0.000 2.341 53 Y HA 0.605 5.158 4.550 0.005 0.000 0.337 53 Y C 0.753 176.307 175.900 -0.577 0.000 1.014 53 Y CA -1.001 56.763 58.100 -0.560 0.000 1.111 53 Y CB 1.034 38.910 38.460 -0.974 0.000 1.194 53 Y HN -0.009 nan 8.280 nan 0.000 0.462 54 R N 1.772 122.210 120.500 -0.103 0.000 2.459 54 R HA 0.309 4.652 4.340 0.005 0.000 0.281 54 R C -1.211 175.166 176.300 0.128 0.000 1.050 54 R CA -0.796 55.318 56.100 0.024 0.000 1.055 54 R CB 0.851 31.200 30.300 0.082 0.000 1.045 54 R HN 0.607 nan 8.270 nan 0.000 0.495 55 Y N 0.144 120.574 120.300 0.217 0.000 2.307 55 Y HA 0.058 4.611 4.550 0.005 0.000 0.324 55 Y C 0.977 176.939 175.900 0.104 0.000 1.238 55 Y CA 0.340 58.553 58.100 0.188 0.000 1.280 55 Y CB 1.251 39.770 38.460 0.098 0.000 1.248 55 Y HN 0.551 nan 8.280 nan 0.000 0.508 56 S N 1.247 117.102 115.700 0.258 0.000 2.554 56 S HA 0.206 4.678 4.470 0.005 0.000 0.290 56 S C 1.139 175.813 174.600 0.122 0.000 1.309 56 S CA 1.089 59.379 58.200 0.150 0.000 1.047 56 S CB -0.200 63.066 63.200 0.111 0.000 0.828 56 S HN 1.133 nan 8.310 nan 0.000 0.509 57 G N 1.309 110.164 108.800 0.092 0.000 2.189 57 G HA2 -0.254 3.709 3.960 0.005 0.000 0.267 57 G HA3 -0.254 3.709 3.960 0.005 0.000 0.267 57 G C 0.158 175.107 174.900 0.083 0.000 0.975 57 G CA 0.276 45.421 45.100 0.074 0.000 0.644 57 G HN 0.740 nan 8.290 nan 0.000 0.537 58 V N 2.565 122.542 119.914 0.105 0.000 2.432 58 V HA 0.400 4.522 4.120 0.005 0.000 0.271 58 V C -1.281 174.912 176.094 0.164 0.000 1.046 58 V CA -1.331 61.032 62.300 0.106 0.000 0.945 58 V CB 1.322 33.198 31.823 0.089 0.000 0.992 58 V HN 0.141 nan 8.190 nan 0.000 0.471 59 P HA 0.092 nan 4.420 nan 0.000 0.266 59 P C 0.256 177.687 177.300 0.218 0.000 1.195 59 P CA -0.232 63.003 63.100 0.226 0.000 0.768 59 P CB 0.473 32.336 31.700 0.272 0.000 0.838 60 D N 3.006 123.470 120.400 0.107 0.000 2.309 60 D HA -0.191 4.452 4.640 0.005 0.000 0.212 60 D C 1.212 177.519 176.300 0.013 0.000 0.968 60 D CA 0.999 55.036 54.000 0.062 0.000 0.882 60 D CB -0.620 40.194 40.800 0.024 0.000 0.918 60 D HN 0.516 nan 8.370 nan 0.000 0.503 61 R N -0.464 120.010 120.500 -0.044 0.000 2.357 61 R HA 0.071 4.414 4.340 0.005 0.000 0.202 61 R C -0.164 175.912 176.300 -0.373 0.000 1.047 61 R CA 0.186 56.161 56.100 -0.209 0.000 1.034 61 R CB -0.634 29.505 30.300 -0.268 0.000 0.875 61 R HN 0.043 nan 8.270 nan 0.000 0.473 62 F N 1.447 121.367 119.950 -0.050 0.000 2.421 62 F HA 0.391 4.920 4.527 0.004 0.000 0.337 62 F C 0.329 176.077 175.800 -0.088 0.000 1.105 62 F CA -0.436 57.520 58.000 -0.073 0.000 1.049 62 F CB 2.045 41.033 39.000 -0.021 0.000 1.139 62 F HN -0.027 nan 8.300 nan 0.000 0.479 63 T N -0.223 114.351 114.554 0.032 0.000 2.956 63 T HA 0.771 5.124 4.350 0.005 0.000 0.312 63 T C -0.544 174.091 174.700 -0.110 0.000 1.151 63 T CA -1.003 61.071 62.100 -0.044 0.000 1.024 63 T CB 1.501 70.321 68.868 -0.079 0.000 1.140 63 T HN 0.840 nan 8.240 nan 0.000 0.473 64 G N 0.558 109.303 108.800 -0.090 0.000 2.473 64 G HA2 0.819 4.782 3.960 0.005 0.000 0.321 64 G HA3 0.819 4.782 3.960 0.005 0.000 0.321 64 G C -0.710 174.179 174.900 -0.018 0.000 1.200 64 G CA -0.505 44.555 45.100 -0.066 0.000 0.963 64 G HN 1.610 nan 8.290 nan 0.000 0.483 65 S N -1.362 114.380 115.700 0.069 0.000 2.636 65 S HA 0.880 5.353 4.470 0.005 0.000 0.266 65 S C -0.032 174.601 174.600 0.055 0.000 1.147 65 S CA 0.318 58.533 58.200 0.026 0.000 0.815 65 S CB 1.230 64.404 63.200 -0.045 0.000 1.119 65 S HN 2.740 nan 8.310 nan 0.000 0.470 66 G N -0.071 108.680 108.800 -0.081 0.000 2.661 66 G HA2 0.431 4.393 3.960 0.005 0.000 0.685 66 G HA3 0.431 4.393 3.960 0.005 0.000 0.685 66 G C -0.319 174.277 174.900 -0.507 0.000 1.298 66 G CA 0.159 45.088 45.100 -0.284 0.000 0.855 66 G HN 2.603 nan 8.290 nan 0.000 0.560 67 S N -1.298 113.927 115.700 -0.792 0.000 2.627 67 S HA 0.863 5.336 4.470 0.005 0.000 0.268 67 S C 1.270 175.598 174.600 -0.453 0.000 1.130 67 S CA 0.845 58.654 58.200 -0.653 0.000 0.819 67 S CB 1.002 64.099 63.200 -0.171 0.000 1.100 67 S HN 3.323 nan 8.310 nan 0.000 0.465 68 G N 1.418 110.147 108.800 -0.117 0.000 4.163 68 G HA2 -0.285 3.678 3.960 0.005 0.000 0.300 68 G HA3 -0.285 3.678 3.960 0.005 0.000 0.300 68 G C 0.830 175.795 174.900 0.108 0.000 1.488 68 G CA 1.486 46.581 45.100 -0.008 0.000 1.052 68 G HN 2.340 nan 8.290 nan 0.000 0.687 69 T N -2.923 111.645 114.554 0.025 0.000 3.130 69 T HA 0.442 4.794 4.350 0.005 0.000 0.288 69 T C -0.320 174.471 174.700 0.152 0.000 0.936 69 T CA 0.890 63.103 62.100 0.188 0.000 0.897 69 T CB 0.928 69.859 68.868 0.106 0.000 1.178 69 T HN 0.426 nan 8.240 nan 0.000 0.543 70 D N 1.007 121.291 120.400 -0.193 0.000 2.471 70 D HA 0.554 5.197 4.640 0.005 0.000 0.245 70 D C -1.383 174.671 176.300 -0.411 0.000 1.116 70 D CA -0.222 53.689 54.000 -0.148 0.000 0.853 70 D CB 1.247 41.973 40.800 -0.122 0.000 1.123 70 D HN 0.254 nan 8.370 nan 0.000 0.540 71 F N 0.289 120.330 119.950 0.152 0.000 2.576 71 F HA 0.464 4.994 4.527 0.005 0.000 0.313 71 F C 0.481 176.468 175.800 0.311 0.000 1.078 71 F CA -0.577 57.573 58.000 0.250 0.000 0.921 71 F CB 2.516 41.706 39.000 0.316 0.000 1.232 71 F HN -0.112 nan 8.300 nan 0.000 0.459 72 T N 2.935 117.732 114.554 0.405 0.000 2.971 72 T HA 0.486 4.838 4.350 0.005 0.000 0.304 72 T C -1.700 172.854 174.700 -0.243 0.000 1.038 72 T CA -0.475 61.688 62.100 0.106 0.000 1.007 72 T CB 1.770 70.644 68.868 0.011 0.000 1.055 72 T HN 0.489 nan 8.240 nan 0.000 0.451 73 L N 3.337 124.121 121.223 -0.732 0.000 2.296 73 L HA 0.748 5.091 4.340 0.005 0.000 0.286 73 L C -0.545 176.030 176.870 -0.492 0.000 1.023 73 L CA 0.175 54.444 54.840 -0.951 0.000 0.812 73 L CB 1.413 42.457 42.059 -1.692 0.000 1.223 73 L HN 0.633 nan 8.230 nan 0.000 0.421 74 T N 6.209 120.565 114.554 -0.330 0.000 2.824 74 T HA 0.582 4.935 4.350 0.005 0.000 0.282 74 T C -0.269 174.269 174.700 -0.271 0.000 0.993 74 T CA -0.201 61.744 62.100 -0.257 0.000 0.967 74 T CB 1.056 69.809 68.868 -0.191 0.000 0.960 74 T HN 0.406 nan 8.240 nan 0.000 0.441 75 I N 3.191 123.567 120.570 -0.324 0.000 2.339 75 I HA 0.403 4.576 4.170 0.005 0.000 0.290 75 I C 1.064 176.975 176.117 -0.342 0.000 0.994 75 I CA -0.738 60.285 61.300 -0.461 0.000 1.191 75 I CB 1.756 39.451 38.000 -0.507 0.000 1.343 75 I HN 0.556 nan 8.210 nan 0.000 0.458 76 R N 1.995 122.297 120.500 -0.330 0.000 2.265 76 R HA 0.082 4.425 4.340 0.005 0.000 0.194 76 R C -0.009 176.179 176.300 -0.185 0.000 0.931 76 R CA 0.305 56.274 56.100 -0.218 0.000 1.032 76 R CB 0.227 30.422 30.300 -0.174 0.000 0.980 76 R HN 0.487 nan 8.270 nan 0.000 0.497 77 D N 0.544 120.816 120.400 -0.214 0.000 2.945 77 D HA 0.064 4.707 4.640 0.005 0.000 0.340 77 D C -0.815 175.389 176.300 -0.159 0.000 1.240 77 D CA -0.381 53.526 54.000 -0.155 0.000 0.749 77 D CB 0.611 41.338 40.800 -0.122 0.000 1.217 77 D HN -0.256 nan 8.370 nan 0.000 0.514 78 V N 2.395 122.207 119.914 -0.171 0.000 2.800 78 V HA -0.139 3.984 4.120 0.005 0.000 0.299 78 V C 0.602 176.639 176.094 -0.095 0.000 1.151 78 V CA 0.774 62.986 62.300 -0.147 0.000 1.297 78 V CB 0.082 31.830 31.823 -0.126 0.000 0.835 78 V HN 0.325 nan 8.190 nan 0.000 0.484 79 Q N 3.203 122.964 119.800 -0.066 0.000 2.297 79 Q HA 0.419 4.762 4.340 0.005 0.000 0.268 79 Q C 1.349 177.340 176.000 -0.016 0.000 1.045 79 Q CA 0.002 55.784 55.803 -0.035 0.000 0.861 79 Q CB 1.743 30.472 28.738 -0.015 0.000 1.344 79 Q HN 0.818 nan 8.270 nan 0.000 0.452 80 S N 1.077 116.763 115.700 -0.025 0.000 2.359 80 S HA -0.242 4.231 4.470 0.005 0.000 0.222 80 S C 1.252 175.851 174.600 -0.001 0.000 1.038 80 S CA 1.791 59.974 58.200 -0.029 0.000 1.051 80 S CB -0.350 62.825 63.200 -0.042 0.000 0.944 80 S HN 0.775 nan 8.310 nan 0.000 0.433 81 E N 1.876 122.085 120.200 0.015 0.000 2.501 81 E HA -0.200 4.153 4.350 0.005 0.000 0.203 81 E C 0.435 177.084 176.600 0.082 0.000 1.072 81 E CA 1.190 57.611 56.400 0.036 0.000 0.885 81 E CB -0.578 29.145 29.700 0.039 0.000 0.813 81 E HN 0.454 nan 8.360 nan 0.000 0.556 82 D N 1.310 121.772 120.400 0.103 0.000 2.347 82 D HA 0.095 4.738 4.640 0.005 0.000 0.215 82 D C 0.280 176.705 176.300 0.208 0.000 0.976 82 D CA 0.692 54.815 54.000 0.205 0.000 0.884 82 D CB -0.028 40.868 40.800 0.160 0.000 0.915 82 D HN 0.313 nan 8.370 nan 0.000 0.526 83 A N 0.554 123.436 122.820 0.102 0.000 2.553 83 A HA 0.434 4.757 4.320 0.005 0.000 0.258 83 A C 0.455 178.081 177.584 0.068 0.000 1.069 83 A CA 0.775 52.858 52.037 0.077 0.000 0.767 83 A CB -0.221 18.788 19.000 0.014 0.000 0.997 83 A HN 0.214 nan 8.150 nan 0.000 0.512 84 A N 2.355 125.227 122.820 0.086 0.000 2.438 84 A HA 0.691 5.014 4.320 0.005 0.000 0.301 84 A C -0.832 176.720 177.584 -0.053 0.000 1.101 84 A CA -0.268 51.736 52.037 -0.055 0.000 0.621 84 A CB 0.291 19.128 19.000 -0.272 0.000 1.350 84 A HN 0.923 nan 8.150 nan 0.000 0.496 85 E N -0.293 119.810 120.200 -0.161 0.000 2.166 85 E HA 0.657 5.010 4.350 0.005 0.000 0.275 85 E C -1.908 174.498 176.600 -0.323 0.000 0.941 85 E CA -0.212 56.101 56.400 -0.145 0.000 0.784 85 E CB 0.914 30.554 29.700 -0.099 0.000 1.115 85 E HN 0.454 nan 8.360 nan 0.000 0.399 86 Y N 3.126 123.344 120.300 -0.137 0.000 2.409 86 Y HA 0.555 5.108 4.550 0.005 0.000 0.339 86 Y C -0.727 175.101 175.900 -0.120 0.000 1.033 86 Y CA -0.677 57.453 58.100 0.049 0.000 1.094 86 Y CB 1.274 39.839 38.460 0.175 0.000 1.210 86 Y HN 0.429 nan 8.280 nan 0.000 0.456 87 F N 1.308 121.545 119.950 0.479 0.000 2.578 87 F HA 0.572 5.102 4.527 0.004 0.000 0.311 87 F C -0.260 175.683 175.800 0.237 0.000 1.094 87 F CA -1.185 57.011 58.000 0.326 0.000 0.923 87 F CB 1.346 40.476 39.000 0.218 0.000 1.230 87 F HN 0.601 nan 8.300 nan 0.000 0.450 88 c N 1.080 119.693 118.600 0.022 0.000 2.349 88 c HA 0.870 5.443 4.570 0.005 0.000 0.361 88 c C -0.669 173.283 174.090 -0.230 0.000 1.189 88 c CA -0.553 55.382 56.329 -0.658 0.000 2.155 88 c CB 1.529 43.247 42.510 -1.320 0.000 2.336 88 c HN 0.903 nan 8.230 nan 0.000 0.540 89 Q N 0.880 120.466 119.800 -0.357 0.000 2.309 89 Q HA 0.335 4.677 4.340 0.005 0.000 0.273 89 Q C -1.583 174.234 176.000 -0.305 0.000 1.040 89 Q CA -0.167 55.406 55.803 -0.384 0.000 0.834 89 Q CB 1.995 30.517 28.738 -0.359 0.000 1.345 89 Q HN 0.909 nan 8.270 nan 0.000 0.414 90 Q N 3.354 122.960 119.800 -0.323 0.000 2.271 90 Q HA 0.186 4.528 4.340 0.005 0.000 0.258 90 Q C -1.533 174.378 176.000 -0.148 0.000 0.936 90 Q CA -0.231 55.420 55.803 -0.253 0.000 0.909 90 Q CB 0.826 29.410 28.738 -0.257 0.000 1.253 90 Q HN 0.811 nan 8.270 nan 0.000 0.440 91 Y N 2.427 122.580 120.300 -0.245 0.000 2.734 91 Y HA 0.409 4.962 4.550 0.005 0.000 0.251 91 Y C 0.138 175.939 175.900 -0.166 0.000 1.049 91 Y CA -0.684 57.257 58.100 -0.266 0.000 1.103 91 Y CB -0.291 38.041 38.460 -0.213 0.000 1.201 91 Y HN 0.635 nan 8.280 nan 0.000 0.618 92 N N 0.618 119.116 118.700 -0.337 0.000 2.388 92 N HA 0.110 4.853 4.740 0.005 0.000 0.176 92 N C -0.887 174.462 175.510 -0.269 0.000 1.062 92 N CA 0.507 53.334 53.050 -0.371 0.000 0.895 92 N CB 0.547 38.831 38.487 -0.337 0.000 1.018 92 N HN 0.359 nan 8.380 nan 0.000 0.456 93 L N 0.973 122.056 121.223 -0.233 0.000 2.505 93 L HA 0.410 4.753 4.340 0.005 0.000 0.266 93 L C -1.263 175.525 176.870 -0.137 0.000 0.954 93 L CA -0.481 54.283 54.840 -0.125 0.000 0.852 93 L CB 1.518 43.537 42.059 -0.066 0.000 1.282 93 L HN -0.161 nan 8.230 nan 0.000 0.403 94 F N 4.930 124.872 119.950 -0.014 0.000 2.471 94 F HA 0.417 4.947 4.527 0.004 0.000 0.353 94 F C -1.292 174.501 175.800 -0.011 0.000 1.113 94 F CA -0.779 57.217 58.000 -0.006 0.000 1.262 94 F CB 0.131 39.133 39.000 0.002 0.000 1.146 94 F HN 0.350 nan 8.300 nan 0.000 0.578 95 P HA 0.181 nan 4.420 nan 0.000 0.279 95 P C -0.679 176.611 177.300 -0.016 0.000 1.239 95 P CA -0.319 62.882 63.100 0.168 0.000 0.789 95 P CB 1.221 32.993 31.700 0.120 0.000 0.933 96 V N 3.016 122.868 119.914 -0.103 0.000 2.788 96 V HA 0.113 4.235 4.120 0.005 0.000 0.307 96 V C 1.009 176.995 176.094 -0.181 0.000 1.069 96 V CA 0.911 63.075 62.300 -0.226 0.000 1.173 96 V CB 0.242 31.912 31.823 -0.256 0.000 0.925 96 V HN 0.930 nan 8.190 nan 0.000 0.492 97 T N 2.600 116.996 114.554 -0.264 0.000 2.900 97 T HA 0.732 5.085 4.350 0.005 0.000 0.295 97 T C -0.972 173.523 174.700 -0.341 0.000 1.044 97 T CA -0.626 61.365 62.100 -0.181 0.000 0.995 97 T CB 1.471 70.290 68.868 -0.080 0.000 1.072 97 T HN 0.151 nan 8.240 nan 0.000 0.473 98 F N 0.423 120.329 119.950 -0.074 0.000 2.470 98 F HA 0.695 5.225 4.527 0.005 0.000 0.329 98 F C 1.259 177.066 175.800 0.012 0.000 1.072 98 F CA -0.524 57.437 58.000 -0.065 0.000 0.989 98 F CB 1.638 40.560 39.000 -0.130 0.000 1.193 98 F HN 0.994 nan 8.300 nan 0.000 0.481 99 G N 0.134 109.086 108.800 0.254 0.000 2.572 99 G HA2 0.372 4.335 3.960 0.005 0.000 0.261 99 G HA3 0.372 4.335 3.960 0.005 0.000 0.261 99 G C 0.984 176.074 174.900 0.317 0.000 1.197 99 G CA -0.232 44.991 45.100 0.205 0.000 0.870 99 G HN 0.930 nan 8.290 nan 0.000 0.548 100 G N -0.816 108.112 108.800 0.214 0.000 2.462 100 G HA2 0.407 4.370 3.960 0.005 0.000 0.220 100 G HA3 0.407 4.370 3.960 0.005 0.000 0.220 100 G C 1.042 176.054 174.900 0.186 0.000 1.121 100 G CA 1.088 46.313 45.100 0.209 0.000 0.758 100 G HN 2.047 nan 8.290 nan 0.000 0.559 101 G N -2.650 106.175 108.800 0.041 0.000 2.587 101 G HA2 0.260 4.223 3.960 0.005 0.000 0.686 101 G HA3 0.260 4.223 3.960 0.005 0.000 0.686 101 G C -0.693 174.123 174.900 -0.140 0.000 1.236 101 G CA -0.342 44.536 45.100 -0.371 0.000 0.820 101 G HN 0.680 nan 8.290 nan 0.000 0.645 102 T N 0.909 115.372 114.554 -0.152 0.000 2.890 102 T HA 0.531 4.884 4.350 0.005 0.000 0.295 102 T C -0.135 174.582 174.700 0.028 0.000 0.993 102 T CA -0.568 61.540 62.100 0.014 0.000 0.979 102 T CB 1.616 70.538 68.868 0.090 0.000 0.967 102 T HN 0.778 nan 8.240 nan 0.000 0.441 103 K N 3.507 123.938 120.400 0.051 0.000 2.262 103 K HA 0.476 4.799 4.320 0.005 0.000 0.282 103 K C -0.843 175.695 176.600 -0.103 0.000 1.066 103 K CA -0.908 55.416 56.287 0.062 0.000 0.901 103 K CB 0.210 32.846 32.500 0.227 0.000 1.089 103 K HN 0.379 nan 8.250 nan 0.000 0.476 104 L N 4.859 126.074 121.223 -0.013 0.000 2.272 104 L HA 0.383 4.725 4.340 0.005 0.000 0.284 104 L C -0.465 176.352 176.870 -0.089 0.000 1.045 104 L CA -0.156 54.630 54.840 -0.090 0.000 0.842 104 L CB 0.417 42.528 42.059 0.086 0.000 1.224 104 L HN 0.828 nan 8.230 nan 0.000 0.430 105 E N 4.292 124.353 120.200 -0.232 0.000 2.280 105 E HA 0.564 4.917 4.350 0.005 0.000 0.264 105 E C -1.097 175.486 176.600 -0.028 0.000 1.064 105 E CA -0.570 55.809 56.400 -0.034 0.000 0.900 105 E CB 1.365 31.146 29.700 0.135 0.000 1.123 105 E HN 0.587 nan 8.360 nan 0.000 0.418 106 I N 1.685 122.263 120.570 0.014 0.000 2.441 106 I HA 0.261 4.433 4.170 0.005 0.000 0.295 106 I C -0.340 175.752 176.117 -0.043 0.000 0.994 106 I CA -0.785 60.493 61.300 -0.036 0.000 1.144 106 I CB 1.788 39.743 38.000 -0.076 0.000 1.314 106 I HN 0.535 nan 8.210 nan 0.000 0.445 107 K N 6.722 127.096 120.400 -0.044 0.000 2.276 107 K HA 0.498 4.820 4.320 0.005 0.000 0.283 107 K C -0.435 176.018 176.600 -0.245 0.000 1.044 107 K CA -0.414 55.839 56.287 -0.056 0.000 0.944 107 K CB 0.714 33.242 32.500 0.047 0.000 1.012 107 K HN 0.641 nan 8.250 nan 0.000 0.472 108 R N 1.833 122.002 120.500 -0.552 0.000 2.855 108 R HA 0.346 4.689 4.340 0.005 0.000 0.266 108 R C -0.926 175.204 176.300 -0.283 0.000 1.034 108 R CA -0.651 55.167 56.100 -0.470 0.000 0.944 108 R CB 1.134 31.066 30.300 -0.612 0.000 1.219 108 R HN 0.787 nan 8.270 nan 0.000 0.474 109 T N -0.597 113.897 114.554 -0.100 0.000 2.856 109 T HA 0.151 4.504 4.350 0.005 0.000 0.306 109 T C 0.842 175.645 174.700 0.171 0.000 1.062 109 T CA -0.412 61.715 62.100 0.044 0.000 1.083 109 T CB 0.873 69.764 68.868 0.038 0.000 0.984 109 T HN 0.514 nan 8.240 nan 0.000 0.542 110 V N 0.309 120.368 119.914 0.240 0.000 2.963 110 V HA 0.573 4.696 4.120 0.005 0.000 0.306 110 V C 0.030 176.291 176.094 0.278 0.000 1.077 110 V CA 0.005 62.502 62.300 0.328 0.000 1.124 110 V CB -0.091 31.857 31.823 0.210 0.000 0.987 110 V HN 1.489 nan 8.190 nan 0.000 0.487 111 A N 5.232 128.274 122.820 0.369 0.000 2.456 111 A HA 0.844 5.167 4.320 0.005 0.000 0.288 111 A C -0.189 177.581 177.584 0.310 0.000 1.042 111 A CA -0.197 52.008 52.037 0.279 0.000 0.738 111 A CB 1.037 20.171 19.000 0.224 0.000 1.266 111 A HN 2.242 nan 8.150 nan 0.000 0.407 112 A N 3.814 126.766 122.820 0.219 0.000 2.407 112 A HA 0.725 5.048 4.320 0.005 0.000 0.248 112 A C -2.323 175.285 177.584 0.040 0.000 1.082 112 A CA -1.114 51.009 52.037 0.142 0.000 0.785 112 A CB -0.444 18.629 19.000 0.121 0.000 1.020 112 A HN 0.543 nan 8.150 nan 0.000 0.489 113 P HA 0.249 nan 4.420 nan 0.000 0.272 113 P C -0.536 176.756 177.300 -0.013 0.000 1.230 113 P CA -0.200 62.881 63.100 -0.032 0.000 0.788 113 P CB 0.705 32.198 31.700 -0.345 0.000 0.949 114 S N 0.286 116.026 115.700 0.066 0.000 2.437 114 S HA 0.395 4.868 4.470 0.005 0.000 0.305 114 S C -0.264 174.237 174.600 -0.165 0.000 1.109 114 S CA -0.609 57.550 58.200 -0.069 0.000 1.099 114 S CB 0.584 63.831 63.200 0.078 0.000 1.004 114 S HN 0.127 nan 8.310 nan 0.000 0.475 115 V N 4.805 124.462 119.914 -0.428 0.000 2.394 115 V HA 0.564 4.686 4.120 0.005 0.000 0.282 115 V C -0.837 174.877 176.094 -0.634 0.000 1.031 115 V CA -0.471 61.626 62.300 -0.340 0.000 0.881 115 V CB 0.254 31.930 31.823 -0.245 0.000 0.982 115 V HN 0.772 nan 8.190 nan 0.000 0.451 116 F N 4.546 124.432 119.950 -0.107 0.000 2.563 116 F HA 0.702 5.232 4.527 0.004 0.000 0.316 116 F C -0.233 175.378 175.800 -0.315 0.000 1.076 116 F CA -0.760 57.094 58.000 -0.242 0.000 0.921 116 F CB 2.088 40.907 39.000 -0.303 0.000 1.209 116 F HN 0.336 nan 8.300 nan 0.000 0.462 117 I N 2.120 122.556 120.570 -0.222 0.000 2.569 117 I HA 0.599 4.772 4.170 0.005 0.000 0.296 117 I C -1.719 174.189 176.117 -0.348 0.000 1.028 117 I CA -0.610 60.631 61.300 -0.098 0.000 1.082 117 I CB 1.474 39.573 38.000 0.165 0.000 1.264 117 I HN 0.490 nan 8.210 nan 0.000 0.429 118 F N 7.107 127.173 119.950 0.192 0.000 2.518 118 F HA 0.554 5.084 4.527 0.004 0.000 0.323 118 F C -2.276 173.482 175.800 -0.070 0.000 1.129 118 F CA -2.017 55.997 58.000 0.024 0.000 0.920 118 F CB 1.515 40.536 39.000 0.034 0.000 1.160 118 F HN 0.266 nan 8.300 nan 0.000 0.440 119 P HA 0.244 nan 4.420 nan 0.000 0.274 119 P C -2.621 174.592 177.300 -0.145 0.000 1.246 119 P CA -1.406 61.476 63.100 -0.364 0.000 0.795 119 P CB 0.057 31.372 31.700 -0.643 0.000 1.006 120 P HA 0.096 nan 4.420 nan 0.000 0.275 120 P C -0.336 176.871 177.300 -0.155 0.000 1.228 120 P CA -0.183 62.776 63.100 -0.234 0.000 0.786 120 P CB 0.127 31.552 31.700 -0.459 0.000 0.927 121 S N 0.642 116.273 115.700 -0.116 0.000 2.560 121 S HA 0.015 4.488 4.470 0.005 0.000 0.284 121 S C 0.777 175.340 174.600 -0.062 0.000 1.327 121 S CA -0.252 57.901 58.200 -0.078 0.000 1.055 121 S CB 0.267 63.425 63.200 -0.070 0.000 0.868 121 S HN 0.352 nan 8.310 nan 0.000 0.506 122 D N 1.631 122.012 120.400 -0.031 0.000 2.309 122 D HA -0.053 4.590 4.640 0.005 0.000 0.212 122 D C 1.531 177.823 176.300 -0.014 0.000 0.968 122 D CA 1.106 55.101 54.000 -0.008 0.000 0.882 122 D CB -0.053 40.751 40.800 0.006 0.000 0.918 122 D HN 0.794 nan 8.370 nan 0.000 0.503 123 E N -0.361 119.823 120.200 -0.027 0.000 2.170 123 E HA -0.048 4.305 4.350 0.005 0.000 0.191 123 E C 1.849 178.428 176.600 -0.034 0.000 0.981 123 E CA 0.338 56.722 56.400 -0.027 0.000 0.830 123 E CB -0.031 29.651 29.700 -0.029 0.000 0.775 123 E HN 0.247 nan 8.360 nan 0.000 0.470 124 Q N 0.574 120.343 119.800 -0.050 0.000 2.083 124 Q HA -0.079 4.264 4.340 0.005 0.000 0.198 124 Q C 2.152 178.120 176.000 -0.054 0.000 0.969 124 Q CA 0.750 56.518 55.803 -0.059 0.000 0.838 124 Q CB 0.027 28.714 28.738 -0.084 0.000 0.900 124 Q HN 0.323 nan 8.270 nan 0.000 0.436 125 L N 0.783 121.973 121.223 -0.056 0.000 2.043 125 L HA -0.265 4.078 4.340 0.005 0.000 0.212 125 L C 2.456 179.324 176.870 -0.004 0.000 1.075 125 L CA 1.503 56.326 54.840 -0.030 0.000 0.752 125 L CB -0.330 41.732 42.059 0.005 0.000 0.891 125 L HN 0.192 nan 8.230 nan 0.000 0.432 126 K N -0.314 120.084 120.400 -0.004 0.000 2.089 126 K HA -0.230 4.092 4.320 0.005 0.000 0.210 126 K C 2.152 178.750 176.600 -0.002 0.000 1.048 126 K CA 1.943 58.230 56.287 0.001 0.000 0.926 126 K CB -0.269 32.229 32.500 -0.004 0.000 0.714 126 K HN 0.397 nan 8.250 nan 0.000 0.448 127 S N -1.514 114.180 115.700 -0.010 0.000 2.562 127 S HA 0.100 4.573 4.470 0.005 0.000 0.221 127 S C 1.323 175.918 174.600 -0.008 0.000 0.975 127 S CA 0.693 58.886 58.200 -0.011 0.000 0.918 127 S CB 0.684 63.873 63.200 -0.017 0.000 0.772 127 S HN 0.472 nan 8.310 nan 0.000 0.531 128 G N 0.229 109.025 108.800 -0.006 0.000 2.480 128 G HA2 -0.098 3.865 3.960 0.005 0.000 0.193 128 G HA3 -0.098 3.865 3.960 0.005 0.000 0.193 128 G C 0.181 175.079 174.900 -0.004 0.000 1.004 128 G CA -0.008 45.092 45.100 0.000 0.000 0.696 128 G HN 1.048 nan 8.290 nan 0.000 0.478 129 T N -1.127 113.413 114.554 -0.023 0.000 2.942 129 T HA 0.873 5.225 4.350 0.005 0.000 0.289 129 T C -0.339 174.309 174.700 -0.086 0.000 1.044 129 T CA 0.023 62.099 62.100 -0.040 0.000 1.023 129 T CB 2.498 71.341 68.868 -0.042 0.000 1.123 129 T HN 1.720 nan 8.240 nan 0.000 0.512 130 A N 1.265 124.012 122.820 -0.122 0.000 2.385 130 A HA 0.689 5.012 4.320 0.005 0.000 0.290 130 A C -0.379 177.062 177.584 -0.239 0.000 1.094 130 A CA -0.825 51.056 52.037 -0.261 0.000 0.729 130 A CB 1.163 19.914 19.000 -0.415 0.000 1.194 130 A HN 0.739 nan 8.150 nan 0.000 0.442 131 S N 1.189 116.753 115.700 -0.226 0.000 2.456 131 S HA 0.575 5.048 4.470 0.005 0.000 0.316 131 S C -0.337 174.166 174.600 -0.162 0.000 1.089 131 S CA -0.558 57.541 58.200 -0.168 0.000 1.101 131 S CB 1.442 64.582 63.200 -0.101 0.000 0.995 131 S HN 0.647 nan 8.310 nan 0.000 0.468 132 V N 3.841 123.659 119.914 -0.159 0.000 2.357 132 V HA 0.432 4.555 4.120 0.005 0.000 0.284 132 V C -0.131 176.053 176.094 0.151 0.000 1.018 132 V CA -0.690 61.601 62.300 -0.015 0.000 0.841 132 V CB 1.262 33.033 31.823 -0.085 0.000 0.991 132 V HN 0.674 nan 8.190 nan 0.000 0.437 133 V N 3.940 124.061 119.914 0.345 0.000 2.532 133 V HA 0.456 4.579 4.120 0.005 0.000 0.295 133 V C -0.077 176.378 176.094 0.602 0.000 1.041 133 V CA -0.444 62.127 62.300 0.451 0.000 0.926 133 V CB 1.831 33.857 31.823 0.339 0.000 0.992 133 V HN 1.024 nan 8.190 nan 0.000 0.457 134 c N 7.217 126.150 118.600 0.555 0.000 2.346 134 c HA 0.735 5.308 4.570 0.005 0.000 0.326 134 c C -0.757 173.483 174.090 0.250 0.000 1.224 134 c CA -0.744 55.770 56.329 0.308 0.000 1.408 134 c CB 0.221 42.712 42.510 -0.032 0.000 2.089 134 c HN 0.839 nan 8.230 nan 0.000 0.456 135 L N 7.265 128.653 121.223 0.274 0.000 2.272 135 L HA 0.762 5.105 4.340 0.005 0.000 0.289 135 L C -1.190 175.852 176.870 0.287 0.000 1.032 135 L CA -0.069 54.956 54.840 0.308 0.000 0.810 135 L CB 1.079 43.377 42.059 0.398 0.000 1.205 135 L HN 0.585 nan 8.230 nan 0.000 0.422 136 L N 5.369 126.731 121.223 0.232 0.000 2.265 136 L HA 0.521 4.864 4.340 0.005 0.000 0.289 136 L C -0.219 176.898 176.870 0.412 0.000 1.033 136 L CA -0.000 54.956 54.840 0.193 0.000 0.814 136 L CB 0.877 42.910 42.059 -0.044 0.000 1.203 136 L HN 0.670 nan 8.230 nan 0.000 0.423 137 N N 2.592 121.541 118.700 0.416 0.000 2.342 137 N HA 0.386 5.129 4.740 0.005 0.000 0.293 137 N C -0.719 174.992 175.510 0.335 0.000 1.026 137 N CA -0.466 52.813 53.050 0.382 0.000 0.857 137 N CB 0.961 39.669 38.487 0.368 0.000 1.256 137 N HN 0.540 nan 8.380 nan 0.000 0.484 138 N N 1.715 120.532 118.700 0.194 0.000 2.641 138 N HA -0.228 4.515 4.740 0.005 0.000 0.267 138 N C -1.351 174.257 175.510 0.164 0.000 1.087 138 N CA 0.532 53.639 53.050 0.094 0.000 0.731 138 N CB -1.215 37.330 38.487 0.097 0.000 0.886 138 N HN 0.398 nan 8.380 nan 0.000 0.547 139 F N -0.735 119.276 119.950 0.102 0.000 2.631 139 F HA 0.841 5.370 4.527 0.004 0.000 0.328 139 F C -0.645 175.328 175.800 0.289 0.000 1.067 139 F CA -1.319 56.723 58.000 0.070 0.000 0.969 139 F CB 1.222 40.084 39.000 -0.231 0.000 1.332 139 F HN 0.040 nan 8.300 nan 0.000 0.490 140 Y N 1.481 122.031 120.300 0.417 0.000 2.436 140 Y HA 0.546 5.099 4.550 0.006 0.000 0.327 140 Y C -3.076 173.125 175.900 0.501 0.000 1.138 140 Y CA -2.124 56.228 58.100 0.420 0.000 1.042 140 Y CB 2.377 40.975 38.460 0.230 0.000 1.302 140 Y HN 0.481 nan 8.280 nan 0.000 0.439 141 P HA 0.275 nan 4.420 nan 0.000 0.293 141 P C -0.204 177.108 177.300 0.020 0.000 1.304 141 P CA -0.255 62.393 63.100 -0.753 0.000 0.767 141 P CB 0.750 32.052 31.700 -0.663 0.000 1.247 142 R N -1.114 119.270 120.500 -0.192 0.000 2.280 142 R HA 0.024 4.367 4.340 0.005 0.000 0.207 142 R C 0.039 176.360 176.300 0.035 0.000 1.043 142 R CA 1.025 56.948 56.100 -0.295 0.000 1.006 142 R CB -0.920 28.722 30.300 -1.097 0.000 0.885 142 R HN 0.287 nan 8.270 nan 0.000 0.467 143 E N 0.926 121.140 120.200 0.024 0.000 2.257 143 E HA 0.423 4.775 4.350 0.005 0.000 0.278 143 E C -1.007 175.640 176.600 0.078 0.000 1.049 143 E CA 0.461 56.870 56.400 0.015 0.000 0.876 143 E CB 1.447 31.119 29.700 -0.045 0.000 1.035 143 E HN 0.463 nan 8.360 nan 0.000 0.419 144 A N 2.407 125.238 122.820 0.018 0.000 2.540 144 A HA 0.705 5.028 4.320 0.005 0.000 0.297 144 A C -1.191 176.353 177.584 -0.066 0.000 1.056 144 A CA -0.549 51.461 52.037 -0.046 0.000 0.700 144 A CB 1.434 20.281 19.000 -0.254 0.000 1.280 144 A HN 0.564 nan 8.150 nan 0.000 0.398 145 A N 1.532 124.309 122.820 -0.072 0.000 2.276 145 A HA 0.691 5.013 4.320 0.005 0.000 0.316 145 A C -0.488 177.037 177.584 -0.098 0.000 1.229 145 A CA -0.400 51.598 52.037 -0.066 0.000 0.851 145 A CB 0.532 19.499 19.000 -0.054 0.000 1.165 145 A HN 1.423 nan 8.150 nan 0.000 0.513 146 V N 1.598 121.457 119.914 -0.093 0.000 2.495 146 V HA 0.729 4.852 4.120 0.005 0.000 0.298 146 V C 0.336 176.349 176.094 -0.135 0.000 1.031 146 V CA -0.377 61.830 62.300 -0.154 0.000 0.871 146 V CB 1.472 33.187 31.823 -0.179 0.000 0.988 146 V HN 1.165 nan 8.190 nan 0.000 0.432 147 A N 4.030 126.737 122.820 -0.188 0.000 2.318 147 A HA 0.756 5.078 4.320 0.005 0.000 0.317 147 A C -1.290 176.192 177.584 -0.170 0.000 1.159 147 A CA -0.505 51.467 52.037 -0.108 0.000 0.799 147 A CB 0.613 19.572 19.000 -0.068 0.000 1.194 147 A HN 0.827 nan 8.150 nan 0.000 0.479 148 W N 2.388 123.685 121.300 -0.005 0.000 2.376 148 W HA 0.542 5.205 4.660 0.005 0.000 0.322 148 W C 0.425 176.922 176.519 -0.036 0.000 1.160 148 W CA -0.032 57.313 57.345 -0.001 0.000 1.218 148 W CB 1.521 30.996 29.460 0.025 0.000 1.205 148 W HN 0.638 nan 8.180 nan 0.000 0.559 149 K N 1.442 121.983 120.400 0.235 0.000 2.469 149 K HA 0.818 5.141 4.320 0.005 0.000 0.254 149 K C -1.624 174.956 176.600 -0.033 0.000 0.939 149 K CA -1.131 55.190 56.287 0.058 0.000 0.812 149 K CB 2.139 34.630 32.500 -0.015 0.000 1.301 149 K HN 0.194 nan 8.250 nan 0.000 0.433 150 V N 1.662 121.457 119.914 -0.198 0.000 2.482 150 V HA 0.160 4.282 4.120 0.005 0.000 0.295 150 V C -0.574 175.273 176.094 -0.412 0.000 1.026 150 V CA -0.775 61.242 62.300 -0.471 0.000 0.856 150 V CB 1.216 32.620 31.823 -0.699 0.000 1.001 150 V HN 0.975 nan 8.190 nan 0.000 0.424 151 D N 4.060 124.254 120.400 -0.344 0.000 2.751 151 D HA -0.214 4.429 4.640 0.005 0.000 0.233 151 D C 0.954 177.172 176.300 -0.137 0.000 1.149 151 D CA 1.315 55.200 54.000 -0.192 0.000 0.682 151 D CB -0.693 40.035 40.800 -0.119 0.000 1.068 151 D HN 0.928 nan 8.370 nan 0.000 0.429 152 N N -3.090 115.530 118.700 -0.133 0.000 2.878 152 N HA -0.224 4.519 4.740 0.005 0.000 0.247 152 N C 0.111 175.575 175.510 -0.077 0.000 1.021 152 N CA 1.282 54.279 53.050 -0.089 0.000 0.873 152 N CB -1.160 37.288 38.487 -0.066 0.000 1.128 152 N HN 0.529 nan 8.380 nan 0.000 0.571 153 A N 1.222 123.981 122.820 -0.101 0.000 2.274 153 A HA 0.610 4.933 4.320 0.005 0.000 0.309 153 A C 0.698 178.244 177.584 -0.063 0.000 1.226 153 A CA -0.487 51.503 52.037 -0.079 0.000 0.853 153 A CB 0.678 19.623 19.000 -0.091 0.000 1.146 153 A HN 0.216 nan 8.150 nan 0.000 0.518 154 L N 2.673 123.878 121.223 -0.030 0.000 2.416 154 L HA 0.187 4.529 4.340 0.005 0.000 0.272 154 L C 0.191 177.071 176.870 0.016 0.000 1.161 154 L CA -0.224 54.617 54.840 0.002 0.000 0.845 154 L CB 0.366 42.426 42.059 0.002 0.000 1.119 154 L HN 0.693 nan 8.230 nan 0.000 0.464 155 Q N 2.262 122.100 119.800 0.062 0.000 2.226 155 Q HA 0.574 4.917 4.340 0.005 0.000 0.256 155 Q C -0.383 175.663 176.000 0.077 0.000 0.962 155 Q CA -0.426 55.415 55.803 0.063 0.000 0.887 155 Q CB 2.465 31.255 28.738 0.086 0.000 1.282 155 Q HN 0.730 nan 8.270 nan 0.000 0.449 156 S N -1.609 114.120 115.700 0.049 0.000 2.537 156 S HA 0.646 5.119 4.470 0.005 0.000 0.270 156 S C 0.368 174.987 174.600 0.032 0.000 1.142 156 S CA 0.298 58.528 58.200 0.049 0.000 0.870 156 S CB 1.628 64.850 63.200 0.037 0.000 1.112 156 S HN 0.974 nan 8.310 nan 0.000 0.466 157 G N 2.519 111.339 108.800 0.033 0.000 2.217 157 G HA2 -0.251 3.712 3.960 0.005 0.000 0.246 157 G HA3 -0.251 3.712 3.960 0.005 0.000 0.246 157 G C 0.083 174.989 174.900 0.010 0.000 0.990 157 G CA 0.416 45.528 45.100 0.020 0.000 0.627 157 G HN 1.676 nan 8.290 nan 0.000 0.522 158 N N 0.287 118.986 118.700 -0.001 0.000 2.480 158 N HA 0.448 5.191 4.740 0.005 0.000 0.281 158 N C -0.097 175.372 175.510 -0.068 0.000 1.381 158 N CA 0.465 53.496 53.050 -0.031 0.000 0.903 158 N CB 0.311 38.773 38.487 -0.042 0.000 1.274 158 N HN 0.856 nan 8.380 nan 0.000 0.505 159 S N -1.209 114.484 115.700 -0.012 0.000 2.564 159 S HA 0.639 5.112 4.470 0.005 0.000 0.274 159 S C -0.918 173.724 174.600 0.069 0.000 1.124 159 S CA -0.788 57.423 58.200 0.019 0.000 0.869 159 S CB 2.514 65.796 63.200 0.136 0.000 1.105 159 S HN 0.163 nan 8.310 nan 0.000 0.472 160 Q N 0.079 119.934 119.800 0.093 0.000 2.379 160 Q HA 0.553 4.896 4.340 0.005 0.000 0.278 160 Q C -1.581 174.490 176.000 0.119 0.000 1.068 160 Q CA -0.566 55.289 55.803 0.087 0.000 0.816 160 Q CB 2.806 31.576 28.738 0.054 0.000 1.387 160 Q HN 0.781 nan 8.270 nan 0.000 0.413 161 E N 0.116 120.377 120.200 0.102 0.000 2.277 161 E HA 0.666 5.019 4.350 0.005 0.000 0.266 161 E C -1.530 175.125 176.600 0.091 0.000 0.901 161 E CA -0.373 56.093 56.400 0.110 0.000 0.782 161 E CB 2.311 32.069 29.700 0.098 0.000 1.228 161 E HN 0.289 nan 8.360 nan 0.000 0.424 162 S N 0.875 116.636 115.700 0.102 0.000 2.536 162 S HA 0.588 5.061 4.470 0.005 0.000 0.271 162 S C -1.687 172.979 174.600 0.109 0.000 1.134 162 S CA -0.617 57.638 58.200 0.090 0.000 0.897 162 S CB 1.201 64.449 63.200 0.080 0.000 1.094 162 S HN 0.222 nan 8.310 nan 0.000 0.473 163 V N 3.299 123.273 119.914 0.099 0.000 2.735 163 V HA 0.589 4.712 4.120 0.005 0.000 0.310 163 V C 0.487 176.659 176.094 0.130 0.000 1.061 163 V CA -0.873 61.500 62.300 0.121 0.000 0.913 163 V CB 1.979 33.856 31.823 0.089 0.000 1.005 163 V HN 0.998 nan 8.190 nan 0.000 0.428 164 T N 0.667 115.310 114.554 0.149 0.000 2.868 164 T HA 0.378 4.731 4.350 0.005 0.000 0.292 164 T C 0.078 174.897 174.700 0.198 0.000 1.028 164 T CA -0.608 61.570 62.100 0.131 0.000 1.059 164 T CB 0.942 69.859 68.868 0.082 0.000 0.991 164 T HN 0.593 nan 8.240 nan 0.000 0.531 165 E N 1.031 121.309 120.200 0.129 0.000 2.425 165 E HA 0.040 4.393 4.350 0.005 0.000 0.258 165 E C 0.358 176.958 176.600 -0.000 0.000 1.151 165 E CA -0.077 56.402 56.400 0.132 0.000 0.958 165 E CB 0.382 30.128 29.700 0.076 0.000 0.968 165 E HN 0.687 nan 8.360 nan 0.000 0.451 166 Q N 1.018 120.734 119.800 -0.140 0.000 2.286 166 Q HA -0.079 4.264 4.340 0.005 0.000 0.290 166 Q C -0.532 175.332 176.000 -0.226 0.000 1.049 166 Q CA 0.352 55.879 55.803 -0.459 0.000 0.923 166 Q CB 0.386 28.884 28.738 -0.400 0.000 1.183 166 Q HN 0.308 nan 8.270 nan 0.000 0.383 167 D N 0.476 120.736 120.400 -0.233 0.000 2.455 167 D HA -0.057 4.586 4.640 0.005 0.000 0.241 167 D C 0.990 177.228 176.300 -0.103 0.000 1.138 167 D CA 0.492 54.416 54.000 -0.127 0.000 0.877 167 D CB 0.865 41.600 40.800 -0.109 0.000 1.187 167 D HN 0.515 nan 8.370 nan 0.000 0.451 168 S N 2.767 118.430 115.700 -0.062 0.000 2.423 168 S HA -0.131 4.342 4.470 0.005 0.000 0.231 168 S C 1.716 176.291 174.600 -0.041 0.000 1.014 168 S CA 0.858 59.033 58.200 -0.042 0.000 0.965 168 S CB -0.153 63.036 63.200 -0.019 0.000 0.785 168 S HN 0.507 nan 8.310 nan 0.000 0.495 169 A N 2.671 125.466 122.820 -0.042 0.000 1.859 169 A HA 0.075 4.398 4.320 0.005 0.000 0.212 169 A C 1.865 179.419 177.584 -0.049 0.000 1.238 169 A CA 1.191 53.207 52.037 -0.036 0.000 0.613 169 A CB -0.615 18.370 19.000 -0.025 0.000 0.904 169 A HN 0.701 nan 8.150 nan 0.000 0.457 170 D N -1.560 118.805 120.400 -0.058 0.000 2.349 170 D HA 0.133 4.775 4.640 0.005 0.000 0.214 170 D C 0.353 176.592 176.300 -0.103 0.000 1.063 170 D CA 0.853 54.815 54.000 -0.064 0.000 0.847 170 D CB -0.167 40.609 40.800 -0.039 0.000 0.933 170 D HN 0.128 nan 8.370 nan 0.000 0.513 171 S N -0.817 114.803 115.700 -0.134 0.000 3.476 171 S HA -0.174 4.299 4.470 0.005 0.000 0.309 171 S C 0.541 174.999 174.600 -0.237 0.000 1.222 171 S CA 1.073 59.155 58.200 -0.197 0.000 0.922 171 S CB -2.334 60.739 63.200 -0.211 0.000 1.023 171 S HN 0.823 nan 8.310 nan 0.000 0.591 172 T N -1.377 113.055 114.554 -0.203 0.000 2.884 172 T HA 0.768 5.121 4.350 0.005 0.000 0.277 172 T C -0.284 174.179 174.700 -0.395 0.000 0.976 172 T CA -0.589 61.402 62.100 -0.181 0.000 0.956 172 T CB 0.951 69.771 68.868 -0.081 0.000 1.113 172 T HN 0.147 nan 8.240 nan 0.000 0.554 173 Y N -0.977 119.112 120.300 -0.351 0.000 2.598 173 Y HA 0.669 5.222 4.550 0.006 0.000 0.340 173 Y C 0.329 175.836 175.900 -0.654 0.000 1.038 173 Y CA -0.881 56.924 58.100 -0.492 0.000 1.100 173 Y CB 2.668 40.720 38.460 -0.680 0.000 1.281 173 Y HN 0.739 nan 8.280 nan 0.000 0.488 174 S N 1.804 117.429 115.700 -0.124 0.000 2.549 174 S HA 0.711 5.183 4.470 0.005 0.000 0.280 174 S C -1.733 173.005 174.600 0.230 0.000 1.109 174 S CA -0.736 57.509 58.200 0.075 0.000 0.905 174 S CB 1.619 64.881 63.200 0.103 0.000 1.081 174 S HN 0.578 nan 8.310 nan 0.000 0.477 175 L N 2.358 123.830 121.223 0.415 0.000 2.371 175 L HA 0.882 5.224 4.340 0.005 0.000 0.262 175 L C -0.956 176.058 176.870 0.240 0.000 1.006 175 L CA -0.349 54.683 54.840 0.319 0.000 0.818 175 L CB 2.071 44.362 42.059 0.385 0.000 1.354 175 L HN 0.752 nan 8.230 nan 0.000 0.415 176 S N 1.719 117.534 115.700 0.192 0.000 2.532 176 S HA 0.597 5.070 4.470 0.005 0.000 0.299 176 S C -0.886 173.832 174.600 0.197 0.000 1.105 176 S CA -0.542 57.775 58.200 0.195 0.000 1.018 176 S CB 1.765 65.068 63.200 0.172 0.000 1.021 176 S HN 0.687 nan 8.310 nan 0.000 0.483 177 S N 2.408 118.258 115.700 0.249 0.000 2.449 177 S HA 0.653 5.126 4.470 0.005 0.000 0.310 177 S C -0.738 174.142 174.600 0.467 0.000 1.096 177 S CA -0.382 58.023 58.200 0.342 0.000 1.095 177 S CB 0.782 64.192 63.200 0.349 0.000 1.007 177 S HN 0.806 nan 8.310 nan 0.000 0.474 178 T N 5.767 120.507 114.554 0.310 0.000 2.809 178 T HA 0.381 4.734 4.350 0.005 0.000 0.296 178 T C -0.759 173.915 174.700 -0.043 0.000 1.015 178 T CA -0.389 61.808 62.100 0.162 0.000 0.954 178 T CB 0.805 69.728 68.868 0.092 0.000 0.950 178 T HN 0.532 nan 8.240 nan 0.000 0.450 179 L N 4.472 125.493 121.223 -0.336 0.000 2.260 179 L HA 0.475 4.817 4.340 0.005 0.000 0.289 179 L C -0.066 176.616 176.870 -0.312 0.000 1.057 179 L CA 0.254 54.741 54.840 -0.588 0.000 0.811 179 L CB 0.715 41.977 42.059 -1.327 0.000 1.184 179 L HN 0.560 nan 8.230 nan 0.000 0.429 180 T N 6.608 121.046 114.554 -0.193 0.000 2.772 180 T HA 0.636 4.989 4.350 0.005 0.000 0.288 180 T C -0.192 174.462 174.700 -0.077 0.000 0.994 180 T CA -0.284 61.746 62.100 -0.117 0.000 0.951 180 T CB 0.585 69.410 68.868 -0.073 0.000 0.933 180 T HN 0.391 nan 8.240 nan 0.000 0.447 181 L N 1.807 122.997 121.223 -0.055 0.000 2.283 181 L HA 0.697 5.040 4.340 0.005 0.000 0.259 181 L C 0.583 177.465 176.870 0.019 0.000 1.027 181 L CA -1.186 53.662 54.840 0.014 0.000 0.828 181 L CB 1.912 44.029 42.059 0.097 0.000 1.380 181 L HN 0.637 nan 8.230 nan 0.000 0.425 182 S N -0.793 114.938 115.700 0.052 0.000 2.610 182 S HA 0.232 4.705 4.470 0.005 0.000 0.273 182 S C 0.811 175.460 174.600 0.082 0.000 1.274 182 S CA -0.539 57.689 58.200 0.046 0.000 1.023 182 S CB 1.478 64.703 63.200 0.041 0.000 0.962 182 S HN 0.714 nan 8.310 nan 0.000 0.523 183 K N 1.669 122.109 120.400 0.065 0.000 2.049 183 K HA -0.280 4.042 4.320 0.005 0.000 0.219 183 K C 2.229 178.910 176.600 0.134 0.000 1.056 183 K CA 1.965 58.314 56.287 0.104 0.000 0.946 183 K CB -1.120 31.420 32.500 0.066 0.000 0.723 183 K HN 0.837 nan 8.250 nan 0.000 0.453 184 A N 1.482 124.351 122.820 0.081 0.000 1.884 184 A HA -0.268 4.055 4.320 0.005 0.000 0.219 184 A C 1.803 179.427 177.584 0.066 0.000 1.197 184 A CA 2.417 54.488 52.037 0.057 0.000 0.637 184 A CB -0.953 18.066 19.000 0.032 0.000 0.827 184 A HN 0.531 nan 8.150 nan 0.000 0.450 185 D N -1.972 118.490 120.400 0.103 0.000 2.116 185 D HA -0.183 4.460 4.640 0.005 0.000 0.193 185 D C 1.708 178.164 176.300 0.259 0.000 0.998 185 D CA 1.715 55.806 54.000 0.151 0.000 0.836 185 D CB -0.458 40.448 40.800 0.177 0.000 0.951 185 D HN 0.581 nan 8.370 nan 0.000 0.449 186 Y N 1.839 122.231 120.300 0.152 0.000 2.165 186 Y HA -0.167 4.385 4.550 0.004 0.000 0.286 186 Y C 1.679 177.703 175.900 0.206 0.000 1.155 186 Y CA 1.473 59.696 58.100 0.204 0.000 1.164 186 Y CB -0.022 38.467 38.460 0.049 0.000 0.978 186 Y HN 0.021 nan 8.280 nan 0.000 0.513 187 E N -0.093 120.116 120.200 0.015 0.000 2.502 187 E HA -0.095 4.258 4.350 0.005 0.000 0.194 187 E C 1.711 178.242 176.600 -0.115 0.000 1.062 187 E CA 0.291 56.635 56.400 -0.095 0.000 0.867 187 E CB 0.004 29.698 29.700 -0.010 0.000 0.888 187 E HN 0.502 nan 8.360 nan 0.000 0.510 188 K N 0.418 120.716 120.400 -0.170 0.000 2.167 188 K HA -0.033 4.290 4.320 0.005 0.000 0.203 188 K C 0.705 177.019 176.600 -0.477 0.000 1.052 188 K CA 0.722 56.784 56.287 -0.374 0.000 0.956 188 K CB 0.342 32.489 32.500 -0.589 0.000 0.735 188 K HN 0.138 nan 8.250 nan 0.000 0.451 189 H N -1.022 118.023 119.070 -0.042 0.000 2.676 189 H HA 0.159 4.717 4.556 0.004 0.000 0.352 189 H C 0.364 175.640 175.328 -0.086 0.000 1.193 189 H CA -0.476 55.498 56.048 -0.123 0.000 1.243 189 H CB 1.980 31.567 29.762 -0.291 0.000 1.751 189 H HN -0.090 nan 8.280 nan 0.000 0.567 190 K N 0.647 121.044 120.400 -0.006 0.000 2.309 190 K HA 0.139 4.462 4.320 0.005 0.000 0.210 190 K C -0.175 176.418 176.600 -0.011 0.000 1.114 190 K CA 0.362 56.661 56.287 0.020 0.000 0.912 190 K CB 0.607 33.108 32.500 0.002 0.000 1.198 190 K HN 0.232 nan 8.250 nan 0.000 0.471 191 V N 2.843 122.656 119.914 -0.168 0.000 2.432 191 V HA 0.221 4.344 4.120 0.005 0.000 0.275 191 V C -1.066 174.769 176.094 -0.431 0.000 1.043 191 V CA -0.405 61.775 62.300 -0.201 0.000 0.925 191 V CB 0.470 32.211 31.823 -0.137 0.000 0.985 191 V HN 0.146 nan 8.190 nan 0.000 0.466 192 Y N 2.960 123.024 120.300 -0.395 0.000 2.326 192 Y HA 0.723 5.275 4.550 0.003 0.000 0.331 192 Y C 0.271 176.040 175.900 -0.218 0.000 0.962 192 Y CA -0.389 57.505 58.100 -0.343 0.000 1.167 192 Y CB 2.001 40.081 38.460 -0.634 0.000 1.148 192 Y HN 0.745 nan 8.280 nan 0.000 0.463 193 A N 1.971 124.850 122.820 0.098 0.000 2.414 193 A HA 0.703 5.026 4.320 0.005 0.000 0.306 193 A C -1.429 176.130 177.584 -0.042 0.000 1.054 193 A CA -0.753 51.303 52.037 0.032 0.000 0.724 193 A CB 1.108 20.085 19.000 -0.039 0.000 1.267 193 A HN 0.843 nan 8.150 nan 0.000 0.418 194 c N 2.150 120.593 118.600 -0.262 0.000 2.322 194 c HA 0.716 5.289 4.570 0.005 0.000 0.324 194 c C -0.309 173.568 174.090 -0.356 0.000 1.249 194 c CA -0.367 55.594 56.329 -0.613 0.000 1.453 194 c CB -0.180 41.803 42.510 -0.878 0.000 2.145 194 c HN 0.924 nan 8.230 nan 0.000 0.466 195 E N 4.366 124.380 120.200 -0.311 0.000 2.175 195 E HA 0.604 4.957 4.350 0.005 0.000 0.278 195 E C -1.311 175.163 176.600 -0.210 0.000 0.969 195 E CA -0.380 55.897 56.400 -0.206 0.000 0.796 195 E CB 1.673 31.288 29.700 -0.142 0.000 1.104 195 E HN 0.664 nan 8.360 nan 0.000 0.395 196 V N 4.124 123.931 119.914 -0.178 0.000 2.417 196 V HA 0.311 4.434 4.120 0.005 0.000 0.291 196 V C -0.222 175.800 176.094 -0.119 0.000 1.024 196 V CA -0.612 61.585 62.300 -0.172 0.000 0.861 196 V CB 1.695 33.397 31.823 -0.201 0.000 0.985 196 V HN 0.812 nan 8.190 nan 0.000 0.436 197 T N 1.842 116.336 114.554 -0.100 0.000 2.779 197 T HA 0.741 5.094 4.350 0.005 0.000 0.280 197 T C -0.802 173.888 174.700 -0.016 0.000 0.987 197 T CA -0.663 61.402 62.100 -0.058 0.000 0.966 197 T CB 1.389 70.221 68.868 -0.060 0.000 0.933 197 T HN 0.825 nan 8.240 nan 0.000 0.442 198 H N 0.981 119.979 119.070 -0.121 0.000 3.038 198 H HA 0.290 4.849 4.556 0.004 0.000 0.362 198 H C 0.791 176.082 175.328 -0.062 0.000 1.167 198 H CA -0.714 55.263 56.048 -0.117 0.000 1.197 198 H CB 2.163 31.823 29.762 -0.170 0.000 1.840 198 H HN 0.657 nan 8.280 nan 0.000 0.540 199 Q N 2.567 122.021 119.800 -0.578 0.000 2.439 199 Q HA -0.020 4.323 4.340 0.005 0.000 0.211 199 Q C 0.730 176.606 176.000 -0.206 0.000 0.978 199 Q CA 1.574 57.178 55.803 -0.332 0.000 0.897 199 Q CB -0.027 28.537 28.738 -0.290 0.000 0.956 199 Q HN 0.784 nan 8.270 nan 0.000 0.483 200 G N 0.917 109.617 108.800 -0.167 0.000 2.920 200 G HA2 0.183 4.146 3.960 0.005 0.000 0.208 200 G HA3 0.183 4.146 3.960 0.005 0.000 0.208 200 G C 0.203 175.184 174.900 0.135 0.000 1.159 200 G CA -0.239 44.952 45.100 0.151 0.000 0.784 200 G HN 0.213 nan 8.290 nan 0.000 0.535 201 L N 0.921 122.194 121.223 0.084 0.000 2.333 201 L HA 0.219 4.562 4.340 0.005 0.000 0.280 201 L C 1.315 178.188 176.870 0.004 0.000 1.004 201 L CA -0.679 54.186 54.840 0.042 0.000 0.820 201 L CB 2.166 44.246 42.059 0.035 0.000 1.247 201 L HN 0.078 nan 8.230 nan 0.000 0.416 202 S N 0.663 116.363 115.700 0.001 0.000 2.419 202 S HA -0.100 4.373 4.470 0.005 0.000 0.235 202 S C 0.672 175.262 174.600 -0.017 0.000 1.019 202 S CA 0.914 59.108 58.200 -0.009 0.000 0.982 202 S CB -0.307 62.889 63.200 -0.006 0.000 0.789 202 S HN 0.750 nan 8.310 nan 0.000 0.490 203 S N -0.182 115.506 115.700 -0.020 0.000 2.537 203 S HA 0.547 5.020 4.470 0.005 0.000 0.271 203 S C -3.592 170.988 174.600 -0.034 0.000 1.148 203 S CA -1.706 56.478 58.200 -0.027 0.000 0.868 203 S CB 0.949 64.133 63.200 -0.026 0.000 1.115 203 S HN -0.107 nan 8.310 nan 0.000 0.461 204 P HA 0.179 nan 4.420 nan 0.000 0.261 204 P C -0.129 177.133 177.300 -0.063 0.000 1.183 204 P CA -0.206 62.860 63.100 -0.056 0.000 0.761 204 P CB 0.317 31.980 31.700 -0.061 0.000 0.785 205 V N 2.497 122.365 119.914 -0.077 0.000 2.539 205 V HA 0.603 4.726 4.120 0.005 0.000 0.292 205 V C -0.377 175.652 176.094 -0.108 0.000 1.045 205 V CA 0.002 62.250 62.300 -0.086 0.000 0.945 205 V CB 1.765 33.533 31.823 -0.092 0.000 0.993 205 V HN 0.451 nan 8.190 nan 0.000 0.464 206 T N 5.852 120.347 114.554 -0.099 0.000 2.807 206 T HA 0.495 4.848 4.350 0.005 0.000 0.279 206 T C -0.590 174.052 174.700 -0.097 0.000 0.993 206 T CA -0.544 61.492 62.100 -0.106 0.000 0.970 206 T CB 1.185 70.003 68.868 -0.084 0.000 0.950 206 T HN 0.717 nan 8.240 nan 0.000 0.441 207 K N 2.888 123.223 120.400 -0.109 0.000 2.394 207 K HA 0.596 4.919 4.320 0.005 0.000 0.260 207 K C -0.315 176.280 176.600 -0.009 0.000 0.967 207 K CA -0.410 55.834 56.287 -0.071 0.000 0.855 207 K CB 1.625 34.061 32.500 -0.106 0.000 1.101 207 K HN 0.845 nan 8.250 nan 0.000 0.433 208 S N 2.133 117.858 115.700 0.041 0.000 2.740 208 S HA 0.867 5.340 4.470 0.005 0.000 0.300 208 S C -0.674 174.056 174.600 0.215 0.000 1.147 208 S CA -0.788 57.462 58.200 0.083 0.000 0.871 208 S CB 1.451 64.651 63.200 0.001 0.000 1.173 208 S HN 0.424 nan 8.310 nan 0.000 0.510 209 F N -1.258 118.773 119.950 0.136 0.000 2.678 209 F HA 0.645 5.174 4.527 0.004 0.000 0.308 209 F C -1.566 174.341 175.800 0.178 0.000 1.118 209 F CA -1.094 56.986 58.000 0.134 0.000 0.959 209 F CB 0.799 39.878 39.000 0.132 0.000 1.305 209 F HN 0.508 nan 8.300 nan 0.000 0.443 210 N N 2.141 121.032 118.700 0.318 0.000 2.479 210 N HA 0.289 5.032 4.740 0.005 0.000 0.285 210 N C -0.729 175.016 175.510 0.390 0.000 1.075 210 N CA -0.682 52.502 53.050 0.224 0.000 0.967 210 N CB 1.876 40.450 38.487 0.144 0.000 1.137 210 N HN 0.637 nan 8.380 nan 0.000 0.472 211 R N 0.436 121.113 120.500 0.295 0.000 2.484 211 R HA 0.131 4.474 4.340 0.005 0.000 0.293 211 R C 0.833 177.230 176.300 0.162 0.000 1.023 211 R CA 0.806 57.059 56.100 0.255 0.000 1.037 211 R CB -0.019 30.309 30.300 0.048 0.000 0.951 211 R HN 0.914 nan 8.270 nan 0.000 0.418 212 G N 2.769 111.667 108.800 0.163 0.000 2.136 212 G HA2 -0.289 3.674 3.960 0.005 0.000 0.242 212 G HA3 -0.289 3.674 3.960 0.005 0.000 0.242 212 G C -0.445 174.513 174.900 0.097 0.000 0.989 212 G CA 0.656 45.820 45.100 0.106 0.000 0.682 212 G HN 0.693 nan 8.290 nan 0.000 0.522 213 E N 0.000 120.274 120.200 0.123 0.000 2.725 213 E HA 0.000 4.353 4.350 0.005 0.000 0.291 213 E CA 0.000 56.459 56.400 0.099 0.000 0.976 213 E CB 0.000 29.753 29.700 0.088 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440