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 3c2a_1_L DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPPSX VSAAPGQKVT IScSGSNIGN NYVLWYQQFP GTAPKLLIYG DATA SEQUENCE NNKRPSGIPD RFSGSKSGTS ATLGITGLQT GDEADYFcAT WDSGDWVFGG DATA SEQUENCE GTKLTLSQPK AAPSVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DSSPVKAGVE TTTPSKQSXN NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE XXSTVEKTVA PTEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.020 176.000 0.033 0.000 1.003 1 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 1 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 2 S N -0.368 115.355 115.700 0.040 0.000 2.575 2 S HA 0.399 4.870 4.470 0.001 0.000 0.278 2 S C 0.838 175.470 174.600 0.054 0.000 1.139 2 S CA -0.522 57.709 58.200 0.053 0.000 0.954 2 S CB 1.912 65.145 63.200 0.055 0.000 1.054 2 S HN 0.197 nan 8.310 nan 0.000 0.483 3 V N 4.160 124.112 119.914 0.064 0.000 2.282 3 V HA -0.110 4.011 4.120 0.001 0.000 0.249 3 V C 0.659 176.771 176.094 0.030 0.000 1.057 3 V CA 1.700 64.027 62.300 0.044 0.000 1.032 3 V CB -0.448 31.402 31.823 0.045 0.000 0.645 3 V HN 0.623 nan 8.190 nan 0.000 0.447 4 L N -0.295 120.952 121.223 0.040 0.000 2.317 4 L HA 0.436 4.777 4.340 0.001 0.000 0.281 4 L C -0.178 176.723 176.870 0.050 0.000 1.024 4 L CA -0.191 54.666 54.840 0.027 0.000 0.810 4 L CB 1.642 43.704 42.059 0.006 0.000 1.240 4 L HN -0.041 nan 8.230 nan 0.000 0.427 5 T N 2.497 117.080 114.554 0.048 0.000 2.743 5 T HA 0.432 4.782 4.350 0.001 0.000 0.292 5 T C -0.282 174.470 174.700 0.087 0.000 0.972 5 T CA -0.523 61.614 62.100 0.061 0.000 0.967 5 T CB 1.086 69.982 68.868 0.047 0.000 0.926 5 T HN 0.507 nan 8.240 nan 0.000 0.459 6 Q N 2.820 122.684 119.800 0.107 0.000 2.359 6 Q HA 0.509 4.850 4.340 0.001 0.000 0.275 6 Q C -2.425 173.641 176.000 0.109 0.000 1.082 6 Q CA -2.433 53.455 55.803 0.141 0.000 0.849 6 Q CB 1.414 30.276 28.738 0.206 0.000 1.377 6 Q HN 0.390 nan 8.270 nan 0.000 0.452 7 P HA 0.108 nan 4.420 nan 0.000 0.275 7 P C -2.395 174.951 177.300 0.076 0.000 1.228 7 P CA -1.326 61.816 63.100 0.069 0.000 0.786 7 P CB 0.792 32.523 31.700 0.052 0.000 0.927 8 P HA -0.005 nan 4.420 nan 0.000 0.222 8 P C 0.668 177.998 177.300 0.050 0.000 1.153 8 P CA 1.122 64.255 63.100 0.055 0.000 0.798 8 P CB 0.353 32.074 31.700 0.035 0.000 0.796 12 S N 1.312 116.976 115.700 -0.059 0.000 2.547 12 S HA 1.070 5.541 4.470 0.001 0.000 0.270 12 S C -0.586 173.987 174.600 -0.045 0.000 1.150 12 S CA -0.051 58.116 58.200 -0.054 0.000 0.850 12 S CB 1.541 64.691 63.200 -0.084 0.000 1.118 12 S HN 2.922 nan 8.310 nan 0.000 0.461 13 A N 0.764 123.569 122.820 -0.025 0.000 2.566 13 A HA 0.929 5.250 4.320 0.001 0.000 0.290 13 A C -0.269 177.320 177.584 0.007 0.000 1.071 13 A CA -0.491 51.535 52.037 -0.018 0.000 0.658 13 A CB 0.281 19.257 19.000 -0.039 0.000 1.285 13 A HN 2.158 nan 8.150 nan 0.000 0.427 14 A N 0.488 123.316 122.820 0.013 0.000 2.296 14 A HA 0.751 5.072 4.320 0.001 0.000 0.264 14 A C -2.508 175.086 177.584 0.015 0.000 1.097 14 A CA -1.366 50.688 52.037 0.028 0.000 0.811 14 A CB -0.678 18.339 19.000 0.029 0.000 1.072 14 A HN 0.507 nan 8.150 nan 0.000 0.495 15 P HA 0.261 nan 4.420 nan 0.000 0.266 15 P C 0.999 178.297 177.300 -0.002 0.000 1.193 15 P CA 1.933 65.041 63.100 0.015 0.000 0.770 15 P CB 0.601 32.316 31.700 0.025 0.000 0.836 16 G N 0.314 109.105 108.800 -0.016 0.000 2.258 16 G HA2 -0.196 3.765 3.960 0.001 0.000 0.233 16 G HA3 -0.196 3.765 3.960 0.001 0.000 0.233 16 G C 0.349 175.226 174.900 -0.039 0.000 1.006 16 G CA -0.266 44.819 45.100 -0.025 0.000 0.620 16 G HN 0.521 nan 8.290 nan 0.000 0.511 17 Q N 0.758 120.534 119.800 -0.041 0.000 2.272 17 Q HA 0.617 4.958 4.340 0.001 0.000 0.192 17 Q C 0.578 176.530 176.000 -0.079 0.000 1.059 17 Q CA 0.222 55.994 55.803 -0.052 0.000 1.084 17 Q CB 0.639 29.352 28.738 -0.042 0.000 1.139 17 Q HN 0.768 nan 8.270 nan 0.000 0.593 18 K N -1.447 118.900 120.400 -0.088 0.000 2.400 18 K HA 0.824 5.145 4.320 0.001 0.000 0.246 18 K C -1.094 175.434 176.600 -0.119 0.000 0.995 18 K CA -0.945 55.270 56.287 -0.121 0.000 0.840 18 K CB 1.913 34.340 32.500 -0.120 0.000 1.293 18 K HN 0.240 nan 8.250 nan 0.000 0.445 19 V N 0.477 120.298 119.914 -0.154 0.000 3.120 19 V HA 0.549 4.670 4.120 0.001 0.000 0.303 19 V C -1.578 174.408 176.094 -0.180 0.000 1.238 19 V CA -0.284 61.925 62.300 -0.151 0.000 1.008 19 V CB 2.699 34.426 31.823 -0.159 0.000 1.064 19 V HN 1.078 nan 8.190 nan 0.000 0.434 20 T N 2.902 117.365 114.554 -0.152 0.000 2.908 20 T HA 0.816 5.167 4.350 0.001 0.000 0.290 20 T C -0.877 173.737 174.700 -0.142 0.000 1.034 20 T CA -0.597 61.403 62.100 -0.167 0.000 1.010 20 T CB 1.812 70.609 68.868 -0.119 0.000 1.068 20 T HN 0.488 nan 8.240 nan 0.000 0.481 21 I N 2.685 123.150 120.570 -0.176 0.000 2.439 21 I HA 0.351 4.522 4.170 0.001 0.000 0.285 21 I C 0.393 176.538 176.117 0.048 0.000 1.021 21 I CA -0.775 60.485 61.300 -0.067 0.000 1.091 21 I CB 2.119 40.063 38.000 -0.094 0.000 1.242 21 I HN 0.917 nan 8.210 nan 0.000 0.439 22 S N 4.403 120.180 115.700 0.128 0.000 2.610 22 S HA 0.556 5.026 4.470 0.001 0.000 0.273 22 S C -0.471 174.310 174.600 0.302 0.000 1.274 22 S CA -0.642 57.676 58.200 0.196 0.000 1.023 22 S CB 1.824 65.088 63.200 0.106 0.000 0.962 22 S HN 0.725 nan 8.310 nan 0.000 0.523 23 c N 2.578 121.350 118.600 0.287 0.000 2.516 23 c HA 0.757 5.327 4.570 0.001 0.000 0.338 23 c C -0.213 173.933 174.090 0.093 0.000 1.132 23 c CA -0.341 56.097 56.329 0.183 0.000 1.310 23 c CB 0.501 43.073 42.510 0.104 0.000 1.898 23 c HN 1.019 nan 8.230 nan 0.000 0.452 24 S N 4.046 119.782 115.700 0.060 0.000 2.454 24 S HA 0.897 5.368 4.470 0.001 0.000 0.306 24 S C 0.168 174.774 174.600 0.010 0.000 1.100 24 S CA 0.438 58.657 58.200 0.033 0.000 1.087 24 S CB 1.158 64.379 63.200 0.035 0.000 1.019 24 S HN 1.352 nan 8.310 nan 0.000 0.480 25 G N 1.969 110.764 108.800 -0.009 0.000 3.183 25 G HA2 0.574 4.535 3.960 0.001 0.000 0.247 25 G HA3 0.574 4.535 3.960 0.001 0.000 0.247 25 G C 0.345 175.227 174.900 -0.030 0.000 1.211 25 G CA 0.109 45.193 45.100 -0.026 0.000 0.835 25 G HN 1.077 nan 8.290 nan 0.000 0.604 26 S N -1.218 114.455 115.700 -0.045 0.000 3.429 26 S HA 0.140 4.610 4.470 0.001 0.000 0.237 26 S C 1.524 176.085 174.600 -0.065 0.000 1.037 26 S CA 1.435 59.608 58.200 -0.045 0.000 0.806 26 S CB -0.200 62.978 63.200 -0.037 0.000 0.882 26 S HN 1.399 nan 8.310 nan 0.000 0.556 27 N N 3.025 121.634 118.700 -0.151 0.000 3.058 27 N HA -0.347 4.394 4.740 0.001 0.000 0.176 27 N C 0.999 176.348 175.510 -0.268 0.000 0.244 27 N CA 2.318 55.236 53.050 -0.219 0.000 1.993 27 N CB -1.965 36.431 38.487 -0.150 0.000 1.263 27 N HN 0.498 nan 8.380 nan 0.000 0.407 28 I N 0.786 121.240 120.570 -0.193 0.000 2.226 28 I HA -0.138 4.033 4.170 0.001 0.000 0.245 28 I C 2.763 178.761 176.117 -0.198 0.000 1.100 28 I CA 1.735 62.921 61.300 -0.190 0.000 1.374 28 I CB -1.133 36.795 38.000 -0.120 0.000 1.057 28 I HN 0.635 nan 8.210 nan 0.000 0.413 29 G N 1.308 110.012 108.800 -0.159 0.000 2.491 29 G HA2 -0.276 3.685 3.960 0.001 0.000 0.218 29 G HA3 -0.276 3.685 3.960 0.001 0.000 0.218 29 G C 1.410 176.202 174.900 -0.180 0.000 1.180 29 G CA 1.040 46.054 45.100 -0.143 0.000 0.774 29 G HN 0.323 nan 8.290 nan 0.000 0.562 30 N N 0.807 119.386 118.700 -0.201 0.000 2.290 30 N HA 0.018 4.759 4.740 0.001 0.000 0.179 30 N C 0.778 176.112 175.510 -0.293 0.000 1.016 30 N CA 0.481 53.410 53.050 -0.203 0.000 0.871 30 N CB -0.050 38.336 38.487 -0.167 0.000 0.987 30 N HN 0.333 nan 8.380 nan 0.000 0.431 31 N N -0.363 118.069 118.700 -0.447 0.000 2.741 31 N HA 0.215 4.956 4.740 0.001 0.000 0.310 31 N C -0.880 174.323 175.510 -0.513 0.000 1.295 31 N CA -0.386 52.273 53.050 -0.651 0.000 0.893 31 N CB 0.319 37.891 38.487 -1.526 0.000 1.247 31 N HN -0.058 nan 8.380 nan 0.000 0.596 32 Y N -0.015 119.995 120.300 -0.482 0.000 2.342 32 Y HA 0.375 4.926 4.550 0.001 0.000 0.334 32 Y C 0.315 176.196 175.900 -0.032 0.000 1.067 32 Y CA -0.663 57.377 58.100 -0.100 0.000 1.128 32 Y CB 1.223 39.766 38.460 0.138 0.000 1.200 32 Y HN 0.014 nan 8.280 nan 0.000 0.464 33 V N 5.134 125.120 119.914 0.121 0.000 2.617 33 V HA 0.455 4.576 4.120 0.001 0.000 0.298 33 V C -0.151 176.004 176.094 0.101 0.000 1.048 33 V CA -0.862 61.462 62.300 0.041 0.000 0.964 33 V CB 1.487 33.293 31.823 -0.028 0.000 1.004 33 V HN 0.569 nan 8.190 nan 0.000 0.466 34 L N 2.493 123.704 121.223 -0.020 0.000 2.341 34 L HA 0.633 4.974 4.340 0.001 0.000 0.267 34 L C -1.343 175.372 176.870 -0.257 0.000 1.009 34 L CA -0.373 54.447 54.840 -0.032 0.000 0.819 34 L CB 2.339 44.391 42.059 -0.013 0.000 1.323 34 L HN 0.579 nan 8.230 nan 0.000 0.425 35 W N 0.379 121.574 121.300 -0.174 0.000 2.915 35 W HA 0.613 5.274 4.660 0.001 0.000 0.337 35 W C -1.098 175.171 176.519 -0.417 0.000 1.102 35 W CA -0.258 56.992 57.345 -0.158 0.000 1.224 35 W CB 1.625 31.068 29.460 -0.028 0.000 1.416 35 W HN 0.151 nan 8.180 nan 0.000 0.503 36 Y N 1.032 121.206 120.300 -0.209 0.000 2.499 36 Y HA 0.383 4.933 4.550 0.001 0.000 0.347 36 Y C -0.127 175.521 175.900 -0.420 0.000 0.987 36 Y CA -1.294 56.526 58.100 -0.467 0.000 1.044 36 Y CB 2.337 40.167 38.460 -1.051 0.000 1.245 36 Y HN 0.283 nan 8.280 nan 0.000 0.461 37 Q N 2.602 122.269 119.800 -0.222 0.000 2.316 37 Q HA 0.415 4.756 4.340 0.001 0.000 0.264 37 Q C -1.505 174.297 176.000 -0.330 0.000 0.987 37 Q CA -0.828 54.664 55.803 -0.518 0.000 0.852 37 Q CB 1.762 30.223 28.738 -0.461 0.000 1.287 37 Q HN 0.789 nan 8.270 nan 0.000 0.448 38 Q N 3.552 123.107 119.800 -0.408 0.000 2.321 38 Q HA 0.401 4.742 4.340 0.001 0.000 0.270 38 Q C -1.636 174.111 176.000 -0.422 0.000 1.032 38 Q CA -0.541 55.139 55.803 -0.204 0.000 0.784 38 Q CB 1.135 29.901 28.738 0.047 0.000 1.264 38 Q HN 0.557 nan 8.270 nan 0.000 0.448 39 F N 3.350 123.288 119.950 -0.020 0.000 2.377 39 F HA 0.451 4.978 4.527 0.001 0.000 0.328 39 F C -1.728 174.083 175.800 0.017 0.000 1.094 39 F CA -2.206 55.796 58.000 0.003 0.000 1.093 39 F CB 0.463 39.468 39.000 0.008 0.000 1.214 39 F HN 0.471 nan 8.300 nan 0.000 0.518 40 P HA 0.100 nan 4.420 nan 0.000 0.262 40 P C 0.607 177.969 177.300 0.104 0.000 1.182 40 P CA 1.159 64.329 63.100 0.116 0.000 0.761 40 P CB 0.289 32.058 31.700 0.116 0.000 0.795 41 G N 1.699 110.538 108.800 0.064 0.000 2.179 41 G HA2 -0.205 3.755 3.960 0.001 0.000 0.260 41 G HA3 -0.205 3.755 3.960 0.001 0.000 0.260 41 G C 0.207 175.136 174.900 0.049 0.000 0.977 41 G CA 0.310 45.437 45.100 0.046 0.000 0.641 41 G HN 0.634 nan 8.290 nan 0.000 0.533 42 T N 0.544 115.142 114.554 0.074 0.000 2.887 42 T HA 0.748 5.099 4.350 0.001 0.000 0.288 42 T C 0.486 175.227 174.700 0.069 0.000 1.021 42 T CA 0.255 62.405 62.100 0.083 0.000 1.000 42 T CB 1.895 70.851 68.868 0.146 0.000 1.034 42 T HN 1.421 nan 8.240 nan 0.000 0.467 43 A N 3.362 126.213 122.820 0.052 0.000 2.531 43 A HA 0.461 4.781 4.320 0.001 0.000 0.236 43 A C -2.274 175.352 177.584 0.070 0.000 1.062 43 A CA -0.838 51.222 52.037 0.039 0.000 0.760 43 A CB -0.725 18.291 19.000 0.027 0.000 0.995 43 A HN 0.517 nan 8.150 nan 0.000 0.501 44 P HA 0.173 nan 4.420 nan 0.000 0.268 44 P C -0.514 176.882 177.300 0.160 0.000 1.205 44 P CA 0.105 63.263 63.100 0.097 0.000 0.771 44 P CB 0.461 32.171 31.700 0.017 0.000 0.858 45 K N 3.411 123.903 120.400 0.154 0.000 2.206 45 K HA 0.383 4.704 4.320 0.001 0.000 0.264 45 K C -0.786 175.856 176.600 0.070 0.000 0.967 45 K CA -0.963 55.394 56.287 0.117 0.000 0.844 45 K CB 0.676 33.216 32.500 0.067 0.000 1.099 45 K HN 0.249 nan 8.250 nan 0.000 0.441 46 L N 5.737 126.951 121.223 -0.014 0.000 2.462 46 L HA 0.095 4.436 4.340 0.001 0.000 0.272 46 L C 0.130 176.898 176.870 -0.171 0.000 1.166 46 L CA 0.479 55.154 54.840 -0.276 0.000 0.880 46 L CB 0.403 42.321 42.059 -0.235 0.000 1.142 46 L HN 0.905 nan 8.230 nan 0.000 0.473 47 L N 5.248 126.355 121.223 -0.192 0.000 2.362 47 L HA 0.299 4.640 4.340 0.001 0.000 0.204 47 L C -0.043 176.812 176.870 -0.026 0.000 1.060 47 L CA 0.153 54.907 54.840 -0.143 0.000 0.827 47 L CB 0.317 42.294 42.059 -0.137 0.000 1.027 47 L HN 0.479 nan 8.230 nan 0.000 0.474 48 I N -0.737 119.863 120.570 0.050 0.000 2.722 48 I HA 0.279 4.450 4.170 0.001 0.000 0.295 48 I C -1.229 174.990 176.117 0.170 0.000 1.161 48 I CA -0.587 60.786 61.300 0.121 0.000 1.032 48 I CB 1.955 40.099 38.000 0.240 0.000 1.244 48 I HN -0.022 nan 8.210 nan 0.000 0.421 49 Y N 0.724 121.066 120.300 0.071 0.000 2.609 49 Y HA 0.743 5.293 4.550 0.001 0.000 0.342 49 Y C 0.657 176.649 175.900 0.152 0.000 1.058 49 Y CA -1.156 56.997 58.100 0.088 0.000 1.055 49 Y CB 1.398 39.884 38.460 0.043 0.000 1.292 49 Y HN 0.798 nan 8.280 nan 0.000 0.476 50 G N 2.906 111.883 108.800 0.295 0.000 2.273 50 G HA2 -0.344 3.617 3.960 0.001 0.000 0.280 50 G HA3 -0.344 3.617 3.960 0.001 0.000 0.280 50 G C 0.310 175.363 174.900 0.255 0.000 1.047 50 G CA 0.687 45.977 45.100 0.316 0.000 0.869 50 G HN 1.171 nan 8.290 nan 0.000 0.502 51 N N -1.467 117.362 118.700 0.214 0.000 2.292 51 N HA -0.275 4.466 4.740 0.001 0.000 0.219 51 N C 1.089 176.664 175.510 0.110 0.000 1.011 51 N CA 2.809 55.948 53.050 0.148 0.000 2.776 51 N CB -1.350 37.185 38.487 0.080 0.000 0.819 51 N HN 1.283 nan 8.380 nan 0.000 0.457 52 N N -0.689 118.020 118.700 0.015 0.000 2.081 52 N HA 0.096 4.837 4.740 0.001 0.000 0.230 52 N C -0.843 174.593 175.510 -0.125 0.000 1.351 52 N CA -0.053 52.980 53.050 -0.028 0.000 0.840 52 N CB 0.517 38.998 38.487 -0.010 0.000 1.189 52 N HN 0.096 nan 8.380 nan 0.000 0.503 53 K N 1.206 121.414 120.400 -0.320 0.000 2.201 53 K HA 0.351 4.672 4.320 0.001 0.000 0.278 53 K C -0.286 176.065 176.600 -0.416 0.000 1.027 53 K CA -0.363 55.608 56.287 -0.526 0.000 0.909 53 K CB 1.903 33.746 32.500 -1.095 0.000 1.062 53 K HN 0.148 nan 8.250 nan 0.000 0.465 54 R N 2.933 123.363 120.500 -0.117 0.000 2.294 54 R HA 0.277 4.617 4.340 0.001 0.000 0.319 54 R C -2.214 174.204 176.300 0.196 0.000 0.984 54 R CA -1.835 54.296 56.100 0.052 0.000 0.861 54 R CB 0.676 31.008 30.300 0.054 0.000 1.104 54 R HN 0.356 nan 8.270 nan 0.000 0.451 55 P HA -0.097 nan 4.420 nan 0.000 0.269 55 P C -0.285 177.078 177.300 0.104 0.000 1.211 55 P CA 0.010 63.221 63.100 0.185 0.000 0.781 55 P CB 0.565 32.318 31.700 0.088 0.000 0.877 56 S N 0.709 116.454 115.700 0.074 0.000 2.552 56 S HA 0.324 4.794 4.470 0.001 0.000 0.289 56 S C 1.427 176.051 174.600 0.040 0.000 1.304 56 S CA 0.982 59.213 58.200 0.052 0.000 1.063 56 S CB -1.050 62.172 63.200 0.038 0.000 0.848 56 S HN 0.866 nan 8.310 nan 0.000 0.499 57 G N 3.745 112.570 108.800 0.042 0.000 2.258 57 G HA2 -0.195 3.766 3.960 0.001 0.000 0.233 57 G HA3 -0.195 3.766 3.960 0.001 0.000 0.233 57 G C 0.106 175.033 174.900 0.045 0.000 1.006 57 G CA 0.040 45.163 45.100 0.038 0.000 0.620 57 G HN 0.699 nan 8.290 nan 0.000 0.511 58 I N 3.837 124.432 120.570 0.042 0.000 2.379 58 I HA 0.296 4.467 4.170 0.001 0.000 0.290 58 I C -1.365 174.825 176.117 0.123 0.000 1.063 58 I CA -2.539 58.788 61.300 0.045 0.000 1.351 58 I CB 0.213 38.201 38.000 -0.020 0.000 1.410 58 I HN 0.044 nan 8.210 nan 0.000 0.505 59 P HA 0.148 nan 4.420 nan 0.000 0.274 59 P C 0.031 177.445 177.300 0.189 0.000 1.246 59 P CA -0.271 62.935 63.100 0.177 0.000 0.795 59 P CB 0.745 32.552 31.700 0.177 0.000 1.006 60 D N -0.077 120.382 120.400 0.097 0.000 2.371 60 D HA -0.125 4.516 4.640 0.001 0.000 0.221 60 D C 1.394 177.703 176.300 0.014 0.000 0.986 60 D CA 0.646 54.682 54.000 0.060 0.000 0.899 60 D CB -0.477 40.340 40.800 0.027 0.000 0.902 60 D HN 0.277 nan 8.370 nan 0.000 0.530 61 R N -0.413 120.073 120.500 -0.024 0.000 2.170 61 R HA -0.068 4.273 4.340 0.001 0.000 0.242 61 R C -0.027 176.067 176.300 -0.343 0.000 1.145 61 R CA 0.607 56.587 56.100 -0.201 0.000 0.984 61 R CB -0.455 29.657 30.300 -0.314 0.000 0.869 61 R HN 0.262 nan 8.270 nan 0.000 0.455 62 F N 0.572 120.490 119.950 -0.053 0.000 2.404 62 F HA 0.232 4.759 4.527 0.001 0.000 0.339 62 F C 0.529 176.272 175.800 -0.095 0.000 1.105 62 F CA -0.564 57.384 58.000 -0.088 0.000 1.087 62 F CB 1.666 40.637 39.000 -0.049 0.000 1.143 62 F HN -0.124 nan 8.300 nan 0.000 0.491 63 S N 1.163 116.867 115.700 0.008 0.000 2.556 63 S HA 0.924 5.394 4.470 0.001 0.000 0.271 63 S C -0.810 173.726 174.600 -0.108 0.000 1.135 63 S CA -0.830 57.346 58.200 -0.040 0.000 0.858 63 S CB 1.742 64.905 63.200 -0.061 0.000 1.114 63 S HN 0.978 nan 8.310 nan 0.000 0.468 64 G N 0.356 109.114 108.800 -0.070 0.000 2.563 64 G HA2 0.769 4.730 3.960 0.001 0.000 0.302 64 G HA3 0.769 4.730 3.960 0.001 0.000 0.302 64 G C -0.843 174.061 174.900 0.006 0.000 1.301 64 G CA -0.478 44.587 45.100 -0.059 0.000 0.965 64 G HN 1.615 nan 8.290 nan 0.000 0.480 65 S N -0.145 115.584 115.700 0.048 0.000 2.607 65 S HA 0.814 5.285 4.470 0.001 0.000 0.273 65 S C -1.182 173.470 174.600 0.087 0.000 1.148 65 S CA -0.969 57.259 58.200 0.047 0.000 0.833 65 S CB 2.626 65.832 63.200 0.009 0.000 1.130 65 S HN 0.783 nan 8.310 nan 0.000 0.470 66 K N 0.417 120.843 120.400 0.044 0.000 2.464 66 K HA 0.684 5.004 4.320 0.001 0.000 0.253 66 K C -1.770 174.826 176.600 -0.005 0.000 0.933 66 K CA -0.512 55.791 56.287 0.028 0.000 0.801 66 K CB 2.064 34.558 32.500 -0.010 0.000 1.271 66 K HN 0.877 nan 8.250 nan 0.000 0.430 67 S N 1.283 116.979 115.700 -0.007 0.000 2.572 67 S HA 0.623 5.093 4.470 0.001 0.000 0.274 67 S C 0.109 174.692 174.600 -0.028 0.000 1.150 67 S CA -0.333 57.853 58.200 -0.022 0.000 0.944 67 S CB 1.496 64.688 63.200 -0.013 0.000 1.071 67 S HN 1.115 nan 8.310 nan 0.000 0.479 68 G N 2.813 111.587 108.800 -0.042 0.000 2.596 68 G HA2 -0.370 3.591 3.960 0.001 0.000 0.304 68 G HA3 -0.370 3.591 3.960 0.001 0.000 0.304 68 G C 0.773 175.641 174.900 -0.054 0.000 1.189 68 G CA 1.115 46.188 45.100 -0.044 0.000 0.986 68 G HN 1.759 nan 8.290 nan 0.000 0.548 69 T N -2.212 112.317 114.554 -0.040 0.000 3.134 69 T HA 0.660 5.010 4.350 0.001 0.000 0.260 69 T C 0.560 175.244 174.700 -0.027 0.000 1.027 69 T CA 1.038 63.111 62.100 -0.045 0.000 0.913 69 T CB 0.378 69.221 68.868 -0.041 0.000 1.046 69 T HN 0.797 nan 8.240 nan 0.000 0.553 70 S N 0.710 116.405 115.700 -0.008 0.000 2.638 70 S HA 0.890 5.361 4.470 0.001 0.000 0.302 70 S C -0.667 173.963 174.600 0.051 0.000 1.096 70 S CA -0.738 57.477 58.200 0.025 0.000 0.953 70 S CB 1.783 65.005 63.200 0.037 0.000 1.107 70 S HN 0.729 nan 8.310 nan 0.000 0.503 71 A N 1.158 124.050 122.820 0.119 0.000 2.498 71 A HA 0.858 5.179 4.320 0.001 0.000 0.298 71 A C -0.821 176.974 177.584 0.351 0.000 1.075 71 A CA -0.650 51.520 52.037 0.222 0.000 0.714 71 A CB 1.645 20.785 19.000 0.233 0.000 1.299 71 A HN 0.596 nan 8.150 nan 0.000 0.407 72 T N 1.217 115.952 114.554 0.302 0.000 2.893 72 T HA 0.567 4.918 4.350 0.001 0.000 0.293 72 T C -1.290 173.306 174.700 -0.173 0.000 1.027 72 T CA -0.320 61.854 62.100 0.122 0.000 0.988 72 T CB 1.376 70.253 68.868 0.016 0.000 1.043 72 T HN 0.828 nan 8.240 nan 0.000 0.461 73 L N 2.369 123.205 121.223 -0.644 0.000 2.322 73 L HA 0.868 5.208 4.340 0.001 0.000 0.281 73 L C -0.003 176.563 176.870 -0.506 0.000 1.014 73 L CA -0.027 54.247 54.840 -0.944 0.000 0.815 73 L CB 1.189 42.212 42.059 -1.727 0.000 1.247 73 L HN 0.774 nan 8.230 nan 0.000 0.421 74 G N 5.475 114.064 108.800 -0.352 0.000 2.452 74 G HA2 0.703 4.664 3.960 0.001 0.000 0.324 74 G HA3 0.703 4.664 3.960 0.001 0.000 0.324 74 G C -1.263 173.454 174.900 -0.304 0.000 1.214 74 G CA -0.506 44.430 45.100 -0.274 0.000 0.947 74 G HN 0.613 nan 8.290 nan 0.000 0.478 75 I N 1.477 121.841 120.570 -0.344 0.000 2.499 75 I HA 0.400 4.571 4.170 0.001 0.000 0.288 75 I C 0.347 176.258 176.117 -0.344 0.000 1.048 75 I CA -0.719 60.295 61.300 -0.477 0.000 1.062 75 I CB 2.592 40.238 38.000 -0.589 0.000 1.238 75 I HN 0.627 nan 8.210 nan 0.000 0.426 76 T N 0.862 115.221 114.554 -0.325 0.000 2.938 76 T HA 0.633 4.983 4.350 0.001 0.000 0.285 76 T C 0.814 175.395 174.700 -0.198 0.000 1.028 76 T CA -0.265 61.707 62.100 -0.213 0.000 1.005 76 T CB 1.629 70.402 68.868 -0.158 0.000 1.157 76 T HN 1.079 nan 8.240 nan 0.000 0.550 77 G N 0.942 109.664 108.800 -0.129 0.000 2.412 77 G HA2 -0.197 3.764 3.960 0.001 0.000 0.297 77 G HA3 -0.197 3.764 3.960 0.001 0.000 0.297 77 G C 0.050 174.892 174.900 -0.097 0.000 0.965 77 G CA 0.175 45.219 45.100 -0.094 0.000 1.134 77 G HN 0.944 nan 8.290 nan 0.000 0.511 78 L N -0.116 121.048 121.223 -0.098 0.000 2.578 78 L HA 0.059 4.399 4.340 0.001 0.000 0.279 78 L C 1.091 177.949 176.870 -0.020 0.000 1.227 78 L CA 0.608 55.402 54.840 -0.077 0.000 0.900 78 L CB 0.337 42.360 42.059 -0.061 0.000 1.144 78 L HN 0.425 nan 8.230 nan 0.000 0.496 79 Q N 1.240 121.049 119.800 0.015 0.000 2.301 79 Q HA 0.215 4.556 4.340 0.001 0.000 0.267 79 Q C 1.094 177.150 176.000 0.093 0.000 1.035 79 Q CA -0.239 55.597 55.803 0.055 0.000 0.856 79 Q CB 1.765 30.548 28.738 0.075 0.000 1.337 79 Q HN 0.769 nan 8.270 nan 0.000 0.450 80 T N -2.091 112.518 114.554 0.093 0.000 2.849 80 T HA -0.147 4.204 4.350 0.001 0.000 0.270 80 T C 1.657 176.456 174.700 0.164 0.000 1.066 80 T CA 1.351 63.522 62.100 0.118 0.000 1.130 80 T CB -0.366 68.560 68.868 0.096 0.000 0.864 80 T HN 0.812 nan 8.240 nan 0.000 0.481 81 G N 1.221 110.118 108.800 0.162 0.000 2.559 81 G HA2 -0.084 3.877 3.960 0.001 0.000 0.216 81 G HA3 -0.084 3.877 3.960 0.001 0.000 0.216 81 G C 1.110 176.232 174.900 0.370 0.000 1.126 81 G CA 0.541 45.765 45.100 0.206 0.000 0.778 81 G HN 0.480 nan 8.290 nan 0.000 0.543 82 D N 0.059 120.663 120.400 0.339 0.000 2.348 82 D HA 0.003 4.643 4.640 0.001 0.000 0.211 82 D C 0.978 177.524 176.300 0.409 0.000 0.998 82 D CA 0.042 54.304 54.000 0.436 0.000 0.873 82 D CB 0.136 41.118 40.800 0.304 0.000 0.925 82 D HN 0.463 nan 8.370 nan 0.000 0.524 83 E N 0.882 121.277 120.200 0.324 0.000 2.491 83 E HA 0.253 4.604 4.350 0.001 0.000 0.250 83 E C -0.632 176.089 176.600 0.202 0.000 1.061 83 E CA -0.230 56.329 56.400 0.265 0.000 0.942 83 E CB 0.156 29.996 29.700 0.232 0.000 0.957 83 E HN 0.125 nan 8.360 nan 0.000 0.480 84 A N 4.655 127.530 122.820 0.091 0.000 2.515 84 A HA 0.261 4.581 4.320 0.001 0.000 0.292 84 A C -1.490 176.009 177.584 -0.141 0.000 1.065 84 A CA -0.922 50.943 52.037 -0.287 0.000 0.641 84 A CB 1.100 19.447 19.000 -1.090 0.000 1.306 84 A HN 0.610 nan 8.150 nan 0.000 0.441 85 D N 0.270 120.514 120.400 -0.261 0.000 2.256 85 D HA 0.527 5.167 4.640 0.001 0.000 0.250 85 D C -1.433 174.741 176.300 -0.210 0.000 1.093 85 D CA 0.810 54.776 54.000 -0.057 0.000 0.882 85 D CB 0.943 41.761 40.800 0.030 0.000 1.185 85 D HN 0.364 nan 8.370 nan 0.000 0.437 86 Y N 1.454 121.861 120.300 0.179 0.000 2.376 86 Y HA 0.378 4.929 4.550 0.001 0.000 0.340 86 Y C -0.104 176.056 175.900 0.433 0.000 0.965 86 Y CA -1.159 57.087 58.100 0.242 0.000 1.078 86 Y CB 1.251 39.836 38.460 0.209 0.000 1.193 86 Y HN 0.210 nan 8.280 nan 0.000 0.452 87 F N 0.835 121.045 119.950 0.433 0.000 2.578 87 F HA 0.807 5.335 4.527 0.001 0.000 0.311 87 F C -0.655 175.248 175.800 0.173 0.000 1.094 87 F CA -1.834 56.348 58.000 0.303 0.000 0.923 87 F CB 0.322 39.428 39.000 0.176 0.000 1.230 87 F HN 0.534 nan 8.300 nan 0.000 0.450 88 c N 1.647 120.206 118.600 -0.068 0.000 2.382 88 c HA 0.994 5.565 4.570 0.001 0.000 0.363 88 c C 0.158 174.225 174.090 -0.039 0.000 1.213 88 c CA -0.158 55.764 56.329 -0.679 0.000 2.363 88 c CB 0.314 42.100 42.510 -1.206 0.000 2.397 88 c HN 1.340 nan 8.230 nan 0.000 0.573 89 A N 0.923 123.686 122.820 -0.095 0.000 2.549 89 A HA 0.878 5.199 4.320 0.001 0.000 0.297 89 A C -0.430 177.176 177.584 0.036 0.000 1.061 89 A CA 0.026 52.083 52.037 0.034 0.000 0.690 89 A CB 1.742 20.903 19.000 0.268 0.000 1.287 89 A HN 1.382 nan 8.150 nan 0.000 0.402 90 T N -0.331 114.263 114.554 0.067 0.000 2.612 90 T HA 0.763 5.113 4.350 0.001 0.000 0.296 90 T C -1.670 173.222 174.700 0.319 0.000 1.148 90 T CA 0.198 62.404 62.100 0.177 0.000 1.077 90 T CB 0.504 69.294 68.868 -0.129 0.000 1.591 90 T HN 1.528 nan 8.240 nan 0.000 0.479 91 W N 0.408 121.681 121.300 -0.044 0.000 2.929 91 W HA 0.819 5.480 4.660 0.001 0.000 0.345 91 W C -1.149 175.291 176.519 -0.131 0.000 1.151 91 W CA -0.866 56.365 57.345 -0.189 0.000 1.111 91 W CB 0.195 29.356 29.460 -0.499 0.000 1.449 91 W HN 0.642 nan 8.180 nan 0.000 0.572 92 D N -0.198 120.242 120.400 0.066 0.000 2.225 92 D HA 0.298 4.939 4.640 0.001 0.000 0.249 92 D C 0.397 176.724 176.300 0.046 0.000 1.052 92 D CA -0.374 53.622 54.000 -0.006 0.000 0.909 92 D CB 1.942 42.752 40.800 0.017 0.000 1.186 92 D HN 0.397 nan 8.370 nan 0.000 0.431 93 S N 1.309 116.997 115.700 -0.020 0.000 2.631 93 S HA 0.145 4.615 4.470 0.001 0.000 0.217 93 S C 1.590 176.205 174.600 0.025 0.000 0.958 93 S CA 0.081 58.291 58.200 0.016 0.000 0.920 93 S CB 0.457 63.638 63.200 -0.031 0.000 0.776 93 S HN 0.632 nan 8.310 nan 0.000 0.517 94 G N 1.424 110.236 108.800 0.021 0.000 2.439 94 G HA2 0.242 4.203 3.960 0.001 0.000 0.212 94 G HA3 0.242 4.203 3.960 0.001 0.000 0.212 94 G C -0.555 174.355 174.900 0.017 0.000 1.199 94 G CA 0.211 45.320 45.100 0.015 0.000 0.807 94 G HN 0.477 nan 8.290 nan 0.000 0.537 95 D N -3.286 117.116 120.400 0.003 0.000 9.911 95 D HA -0.076 4.565 4.640 0.001 0.000 0.270 95 D C -1.121 175.198 176.300 0.032 0.000 2.774 95 D CA -0.434 53.588 54.000 0.036 0.000 2.721 95 D CB -0.762 40.087 40.800 0.082 0.000 2.424 95 D HN 0.328 nan 8.370 nan 0.000 0.902 96 W N 0.980 122.318 121.300 0.063 0.000 2.158 96 W HA 0.462 5.122 4.660 0.001 0.000 0.339 96 W C 0.781 177.148 176.519 -0.254 0.000 1.294 96 W CA -0.170 57.140 57.345 -0.058 0.000 1.231 96 W CB 0.750 30.178 29.460 -0.052 0.000 1.143 96 W HN 0.370 nan 8.180 nan 0.000 0.571 97 V N 0.964 120.730 119.914 -0.247 0.000 2.925 97 V HA 0.726 4.847 4.120 0.001 0.000 0.311 97 V C -1.240 174.471 176.094 -0.638 0.000 1.104 97 V CA -1.588 60.527 62.300 -0.308 0.000 0.954 97 V CB 1.750 33.538 31.823 -0.058 0.000 1.022 97 V HN 0.393 nan 8.190 nan 0.000 0.427 98 F N 1.058 121.080 119.950 0.119 0.000 2.576 98 F HA 0.863 5.391 4.527 0.001 0.000 0.313 98 F C 1.028 176.863 175.800 0.057 0.000 1.078 98 F CA -0.252 57.809 58.000 0.103 0.000 0.921 98 F CB 2.216 41.223 39.000 0.011 0.000 1.232 98 F HN 0.932 nan 8.300 nan 0.000 0.459 99 G N 0.073 109.031 108.800 0.263 0.000 2.606 99 G HA2 0.375 4.336 3.960 0.001 0.000 0.252 99 G HA3 0.375 4.336 3.960 0.001 0.000 0.252 99 G C 0.947 175.943 174.900 0.160 0.000 1.206 99 G CA -0.177 45.029 45.100 0.177 0.000 0.861 99 G HN 0.978 nan 8.290 nan 0.000 0.561 100 G N -0.940 107.927 108.800 0.112 0.000 2.598 100 G HA2 0.455 4.415 3.960 0.001 0.000 0.215 100 G HA3 0.455 4.415 3.960 0.001 0.000 0.215 100 G C 0.993 175.934 174.900 0.069 0.000 1.131 100 G CA 0.944 46.081 45.100 0.061 0.000 0.785 100 G HN 1.997 nan 8.290 nan 0.000 0.539 101 G N -1.971 106.935 108.800 0.176 0.000 2.788 101 G HA2 0.179 4.140 3.960 0.001 0.000 0.686 101 G HA3 0.179 4.140 3.960 0.001 0.000 0.686 101 G C -0.622 174.410 174.900 0.220 0.000 1.147 101 G CA -0.376 44.868 45.100 0.240 0.000 0.755 101 G HN 0.585 nan 8.290 nan 0.000 0.634 102 T N 1.701 116.425 114.554 0.283 0.000 2.840 102 T HA 0.527 4.878 4.350 0.001 0.000 0.287 102 T C 0.136 174.974 174.700 0.230 0.000 0.991 102 T CA -0.581 61.655 62.100 0.227 0.000 0.964 102 T CB 1.605 70.615 68.868 0.237 0.000 0.954 102 T HN 0.770 nan 8.240 nan 0.000 0.438 103 K N 3.569 124.056 120.400 0.145 0.000 2.316 103 K HA 0.429 4.750 4.320 0.001 0.000 0.289 103 K C -0.650 176.017 176.600 0.111 0.000 1.070 103 K CA -0.729 55.633 56.287 0.126 0.000 0.928 103 K CB 0.086 32.623 32.500 0.061 0.000 1.039 103 K HN 0.453 nan 8.250 nan 0.000 0.480 104 L N 4.740 126.068 121.223 0.176 0.000 2.265 104 L HA 0.380 4.721 4.340 0.001 0.000 0.288 104 L C -0.288 176.638 176.870 0.093 0.000 1.058 104 L CA 0.491 55.398 54.840 0.110 0.000 0.809 104 L CB 1.027 43.150 42.059 0.107 0.000 1.179 104 L HN 0.805 nan 8.230 nan 0.000 0.429 105 T N 4.615 119.187 114.554 0.029 0.000 2.990 105 T HA 0.577 4.928 4.350 0.001 0.000 0.296 105 T C -0.513 174.221 174.700 0.058 0.000 1.189 105 T CA -0.506 61.616 62.100 0.036 0.000 0.938 105 T CB 0.500 69.327 68.868 -0.070 0.000 1.994 105 T HN 0.477 nan 8.240 nan 0.000 0.584 106 L N 1.209 122.519 121.223 0.144 0.000 2.441 106 L HA 0.387 4.728 4.340 0.001 0.000 0.270 106 L C 0.272 177.259 176.870 0.194 0.000 0.973 106 L CA -0.554 54.424 54.840 0.230 0.000 0.842 106 L CB 2.083 44.245 42.059 0.172 0.000 1.239 106 L HN 0.689 nan 8.230 nan 0.000 0.406 107 S N 0.551 116.382 115.700 0.218 0.000 2.526 107 S HA 0.162 4.633 4.470 0.001 0.000 0.220 107 S C 0.161 174.757 174.600 -0.006 0.000 1.017 107 S CA -0.393 57.855 58.200 0.081 0.000 0.930 107 S CB 0.275 63.511 63.200 0.060 0.000 0.856 107 S HN 0.706 nan 8.310 nan 0.000 0.497 108 Q N 0.401 120.176 119.800 -0.042 0.000 2.511 108 Q HA 0.612 4.953 4.340 0.001 0.000 0.289 108 Q C -3.348 172.678 176.000 0.043 0.000 1.021 108 Q CA -2.396 53.340 55.803 -0.113 0.000 0.785 108 Q CB 0.667 29.206 28.738 -0.331 0.000 1.472 108 Q HN -0.095 nan 8.270 nan 0.000 0.411 109 P HA 0.004 nan 4.420 nan 0.000 0.267 109 P C -0.804 176.649 177.300 0.256 0.000 1.200 109 P CA 0.060 63.238 63.100 0.131 0.000 0.772 109 P CB 0.549 32.296 31.700 0.078 0.000 0.855 110 K N 1.002 121.570 120.400 0.280 0.000 2.485 110 K HA 0.366 4.687 4.320 0.001 0.000 0.277 110 K C 0.180 176.957 176.600 0.295 0.000 0.990 110 K CA 0.167 56.658 56.287 0.341 0.000 0.994 110 K CB 0.327 32.957 32.500 0.217 0.000 0.906 110 K HN 0.552 nan 8.250 nan 0.000 0.488 111 A N 1.654 124.683 122.820 0.349 0.000 2.356 111 A HA 0.589 4.909 4.320 0.001 0.000 0.310 111 A C -0.589 177.088 177.584 0.154 0.000 1.075 111 A CA -0.755 51.412 52.037 0.217 0.000 0.746 111 A CB 1.418 20.526 19.000 0.181 0.000 1.221 111 A HN 0.732 nan 8.150 nan 0.000 0.443 112 A N 3.800 126.690 122.820 0.116 0.000 2.371 112 A HA 0.704 5.025 4.320 0.001 0.000 0.257 112 A C -2.299 175.281 177.584 -0.008 0.000 1.089 112 A CA -1.328 50.740 52.037 0.052 0.000 0.794 112 A CB -0.303 18.744 19.000 0.079 0.000 1.029 112 A HN 0.607 nan 8.150 nan 0.000 0.488 113 P HA 0.163 nan 4.420 nan 0.000 0.275 113 P C -0.396 176.910 177.300 0.010 0.000 1.227 113 P CA -0.068 63.038 63.100 0.011 0.000 0.781 113 P CB 0.873 32.485 31.700 -0.146 0.000 0.906 114 S N 1.238 116.965 115.700 0.046 0.000 2.523 114 S HA 0.318 4.788 4.470 0.001 0.000 0.275 114 S C 0.092 174.690 174.600 -0.003 0.000 1.281 114 S CA -0.389 57.821 58.200 0.015 0.000 1.050 114 S CB 0.210 63.427 63.200 0.027 0.000 0.937 114 S HN 0.210 nan 8.310 nan 0.000 0.492 115 V N 3.762 123.650 119.914 -0.044 0.000 2.588 115 V HA 0.538 4.658 4.120 0.001 0.000 0.304 115 V C -0.146 175.884 176.094 -0.106 0.000 1.042 115 V CA -0.626 61.626 62.300 -0.080 0.000 0.877 115 V CB 2.204 33.956 31.823 -0.118 0.000 0.996 115 V HN 0.858 nan 8.190 nan 0.000 0.425 116 T N 5.717 120.195 114.554 -0.127 0.000 2.841 116 T HA 0.611 4.962 4.350 0.001 0.000 0.285 116 T C -1.055 173.484 174.700 -0.270 0.000 0.991 116 T CA -0.310 61.651 62.100 -0.232 0.000 0.966 116 T CB 1.515 70.237 68.868 -0.243 0.000 0.962 116 T HN 0.431 nan 8.240 nan 0.000 0.438 117 L N 4.179 125.203 121.223 -0.331 0.000 2.325 117 L HA 0.737 5.078 4.340 0.001 0.000 0.281 117 L C -1.739 174.976 176.870 -0.259 0.000 1.004 117 L CA -0.548 54.173 54.840 -0.198 0.000 0.823 117 L CB 0.368 42.364 42.059 -0.104 0.000 1.236 117 L HN 0.508 nan 8.230 nan 0.000 0.415 118 F N 6.386 126.351 119.950 0.026 0.000 2.450 118 F HA 0.695 5.223 4.527 0.001 0.000 0.332 118 F C -1.854 173.935 175.800 -0.019 0.000 1.093 118 F CA -1.752 56.254 58.000 0.010 0.000 1.003 118 F CB 1.266 40.260 39.000 -0.011 0.000 1.151 118 F HN 0.433 nan 8.300 nan 0.000 0.474 119 P HA 0.237 nan 4.420 nan 0.000 0.277 119 P C -2.743 174.398 177.300 -0.265 0.000 1.271 119 P CA -1.754 61.286 63.100 -0.101 0.000 0.795 119 P CB -0.050 31.680 31.700 0.050 0.000 1.101 120 P HA 0.034 nan 4.420 nan 0.000 0.268 120 P C 0.172 177.286 177.300 -0.311 0.000 1.205 120 P CA 0.259 63.047 63.100 -0.520 0.000 0.771 120 P CB 0.011 31.217 31.700 -0.824 0.000 0.858 121 S N 0.471 116.059 115.700 -0.186 0.000 2.592 121 S HA 0.104 4.575 4.470 0.001 0.000 0.271 121 S C 1.615 176.168 174.600 -0.079 0.000 1.326 121 S CA -0.044 58.096 58.200 -0.101 0.000 1.024 121 S CB 0.858 64.010 63.200 -0.081 0.000 0.921 121 S HN 0.460 nan 8.310 nan 0.000 0.527 122 S N 0.949 116.634 115.700 -0.024 0.000 2.374 122 S HA -0.221 4.250 4.470 0.001 0.000 0.227 122 S C 1.663 176.256 174.600 -0.013 0.000 1.037 122 S CA 1.852 60.054 58.200 0.003 0.000 1.024 122 S CB -0.818 62.396 63.200 0.022 0.000 0.861 122 S HN 0.803 nan 8.310 nan 0.000 0.456 123 E N 0.299 120.485 120.200 -0.024 0.000 2.058 123 E HA -0.210 4.141 4.350 0.001 0.000 0.194 123 E C 2.239 178.817 176.600 -0.037 0.000 0.997 123 E CA 1.454 57.838 56.400 -0.027 0.000 0.801 123 E CB -0.254 29.427 29.700 -0.032 0.000 0.746 123 E HN 0.723 nan 8.360 nan 0.000 0.450 124 E N 0.790 120.955 120.200 -0.058 0.000 2.047 124 E HA -0.169 4.181 4.350 0.001 0.000 0.191 124 E C 2.297 178.860 176.600 -0.062 0.000 0.987 124 E CA 0.543 56.902 56.400 -0.069 0.000 0.799 124 E CB 0.001 29.640 29.700 -0.102 0.000 0.752 124 E HN 0.176 nan 8.360 nan 0.000 0.449 125 L N 0.579 121.762 121.223 -0.067 0.000 2.081 125 L HA -0.252 4.088 4.340 0.001 0.000 0.212 125 L C 2.619 179.486 176.870 -0.004 0.000 1.080 125 L CA 1.427 56.247 54.840 -0.033 0.000 0.754 125 L CB -0.428 41.629 42.059 -0.003 0.000 0.893 125 L HN 0.244 nan 8.230 nan 0.000 0.433 126 Q N -0.465 119.332 119.800 -0.005 0.000 2.369 126 Q HA -0.057 4.284 4.340 0.001 0.000 0.206 126 Q C 1.931 177.927 176.000 -0.006 0.000 0.963 126 Q CA 0.957 56.761 55.803 0.001 0.000 0.894 126 Q CB -0.056 28.683 28.738 0.002 0.000 0.965 126 Q HN 0.524 nan 8.270 nan 0.000 0.475 127 A N 1.073 123.883 122.820 -0.017 0.000 2.276 127 A HA -0.012 4.309 4.320 0.001 0.000 0.212 127 A C 0.480 178.053 177.584 -0.018 0.000 1.230 127 A CA 0.214 52.239 52.037 -0.020 0.000 0.844 127 A CB -0.296 18.686 19.000 -0.029 0.000 0.860 127 A HN 0.475 nan 8.150 nan 0.000 0.486 128 N N -1.175 117.519 118.700 -0.010 0.000 2.725 128 N HA -0.172 4.568 4.740 0.001 0.000 0.249 128 N C -0.474 175.027 175.510 -0.014 0.000 1.103 128 N CA 1.714 54.762 53.050 -0.004 0.000 0.707 128 N CB -1.287 37.200 38.487 -0.001 0.000 1.043 128 N HN 0.721 nan 8.380 nan 0.000 0.553 129 K N -0.813 119.568 120.400 -0.031 0.000 2.480 129 K HA 0.880 5.200 4.320 0.001 0.000 0.258 129 K C -1.235 175.313 176.600 -0.086 0.000 0.990 129 K CA -0.395 55.863 56.287 -0.049 0.000 0.857 129 K CB 2.035 34.503 32.500 -0.054 0.000 1.384 129 K HN 0.135 nan 8.250 nan 0.000 0.446 130 A N 1.011 123.764 122.820 -0.112 0.000 2.456 130 A HA 0.527 4.847 4.320 0.001 0.000 0.288 130 A C -1.304 176.161 177.584 -0.199 0.000 1.042 130 A CA -0.655 51.256 52.037 -0.211 0.000 0.738 130 A CB 1.292 20.148 19.000 -0.240 0.000 1.266 130 A HN 0.483 nan 8.150 nan 0.000 0.407 131 T N 2.959 117.386 114.554 -0.210 0.000 2.809 131 T HA 0.575 4.926 4.350 0.001 0.000 0.284 131 T C -0.451 174.138 174.700 -0.184 0.000 0.992 131 T CA -0.307 61.708 62.100 -0.141 0.000 0.957 131 T CB 0.854 69.711 68.868 -0.019 0.000 0.942 131 T HN 0.402 nan 8.240 nan 0.000 0.439 132 L N 3.100 124.204 121.223 -0.198 0.000 2.334 132 L HA 0.636 4.977 4.340 0.001 0.000 0.277 132 L C -0.286 176.624 176.870 0.068 0.000 1.075 132 L CA -0.483 54.305 54.840 -0.086 0.000 0.804 132 L CB 1.396 43.432 42.059 -0.037 0.000 1.174 132 L HN 0.408 nan 8.230 nan 0.000 0.438 133 V N 1.666 121.677 119.914 0.162 0.000 2.443 133 V HA 0.328 4.449 4.120 0.001 0.000 0.293 133 V C -0.826 175.346 176.094 0.130 0.000 1.021 133 V CA -0.614 61.720 62.300 0.057 0.000 0.848 133 V CB 1.706 33.572 31.823 0.073 0.000 0.998 133 V HN 0.863 nan 8.190 nan 0.000 0.424 134 c N 7.643 126.277 118.600 0.056 0.000 2.301 134 c HA 0.735 5.306 4.570 0.001 0.000 0.323 134 c C -0.479 173.571 174.090 -0.067 0.000 1.265 134 c CA -0.472 55.839 56.329 -0.030 0.000 1.503 134 c CB -0.531 41.873 42.510 -0.178 0.000 2.195 134 c HN 0.859 nan 8.230 nan 0.000 0.477 135 L N 7.397 128.601 121.223 -0.033 0.000 2.313 135 L HA 0.632 4.973 4.340 0.001 0.000 0.283 135 L C -0.441 176.439 176.870 0.016 0.000 1.013 135 L CA -0.425 54.424 54.840 0.015 0.000 0.816 135 L CB 1.412 43.519 42.059 0.081 0.000 1.236 135 L HN 0.550 nan 8.230 nan 0.000 0.419 136 I N 2.938 123.546 120.570 0.064 0.000 2.410 136 I HA 0.446 4.617 4.170 0.001 0.000 0.286 136 I C -0.213 176.058 176.117 0.256 0.000 1.009 136 I CA -0.126 61.233 61.300 0.097 0.000 1.111 136 I CB 1.956 39.972 38.000 0.027 0.000 1.262 136 I HN 0.653 nan 8.210 nan 0.000 0.443 137 S N 2.860 118.704 115.700 0.240 0.000 2.618 137 S HA 0.528 4.998 4.470 0.001 0.000 0.277 137 S C -0.518 174.200 174.600 0.197 0.000 1.138 137 S CA -0.709 57.615 58.200 0.207 0.000 0.844 137 S CB 2.280 65.538 63.200 0.097 0.000 1.127 137 S HN 0.712 nan 8.310 nan 0.000 0.474 138 D N 0.016 120.446 120.400 0.049 0.000 2.907 138 D HA -0.127 4.514 4.640 0.001 0.000 0.226 138 D C -0.410 175.945 176.300 0.091 0.000 1.141 138 D CA 1.265 55.281 54.000 0.026 0.000 0.779 138 D CB -1.851 38.974 40.800 0.042 0.000 1.095 138 D HN 0.581 nan 8.370 nan 0.000 0.430 139 F N -0.569 119.393 119.950 0.021 0.000 2.432 139 F HA 0.721 5.249 4.527 0.001 0.000 0.329 139 F C -0.408 175.485 175.800 0.156 0.000 1.076 139 F CA -1.317 56.625 58.000 -0.097 0.000 1.018 139 F CB 1.134 39.893 39.000 -0.403 0.000 1.201 139 F HN -0.084 nan 8.300 nan 0.000 0.489 140 Y N 2.424 122.827 120.300 0.173 0.000 2.399 140 Y HA 0.522 5.072 4.550 0.001 0.000 0.327 140 Y C -3.095 173.042 175.900 0.395 0.000 1.111 140 Y CA -2.677 55.575 58.100 0.254 0.000 1.047 140 Y CB 2.263 40.827 38.460 0.174 0.000 1.259 140 Y HN 0.445 nan 8.280 nan 0.000 0.434 141 P HA 0.216 nan 4.420 nan 0.000 0.273 141 P C 0.093 177.304 177.300 -0.149 0.000 1.250 141 P CA -0.013 62.708 63.100 -0.631 0.000 0.793 141 P CB 0.779 32.187 31.700 -0.488 0.000 1.011 142 G N -0.238 108.200 108.800 -0.604 0.000 3.455 142 G HA2 0.424 4.385 3.960 0.001 0.000 0.250 142 G HA3 0.424 4.385 3.960 0.001 0.000 0.250 142 G C -0.164 174.663 174.900 -0.122 0.000 1.071 142 G CA 0.094 44.647 45.100 -0.911 0.000 1.812 142 G HN 0.649 nan 8.290 nan 0.000 0.643 143 A N -0.151 122.787 122.820 0.197 0.000 2.455 143 A HA 0.818 5.138 4.320 0.001 0.000 0.300 143 A C -0.568 177.051 177.584 0.059 0.000 1.040 143 A CA -0.429 51.680 52.037 0.120 0.000 0.697 143 A CB 1.919 20.924 19.000 0.008 0.000 1.265 143 A HN 1.243 nan 8.150 nan 0.000 0.407 144 V N -0.891 118.968 119.914 -0.091 0.000 3.181 144 V HA 0.985 5.106 4.120 0.001 0.000 0.308 144 V C -0.346 175.684 176.094 -0.106 0.000 1.214 144 V CA -0.185 62.001 62.300 -0.191 0.000 1.053 144 V CB 1.572 33.103 31.823 -0.486 0.000 1.069 144 V HN 1.524 nan 8.190 nan 0.000 0.441 145 T N -0.723 113.771 114.554 -0.099 0.000 2.876 145 T HA 0.836 5.187 4.350 0.001 0.000 0.289 145 T C -0.830 173.818 174.700 -0.086 0.000 1.014 145 T CA -0.720 61.343 62.100 -0.062 0.000 0.986 145 T CB 1.569 70.414 68.868 -0.039 0.000 1.021 145 T HN 1.082 nan 8.240 nan 0.000 0.458 146 V N 1.586 121.465 119.914 -0.059 0.000 2.540 146 V HA 0.838 4.959 4.120 0.001 0.000 0.302 146 V C 0.078 176.139 176.094 -0.056 0.000 1.035 146 V CA -0.871 61.366 62.300 -0.105 0.000 0.873 146 V CB 1.269 33.039 31.823 -0.088 0.000 0.992 146 V HN 1.348 nan 8.190 nan 0.000 0.428 147 A N 3.994 126.740 122.820 -0.123 0.000 2.386 147 A HA 0.882 5.203 4.320 0.001 0.000 0.311 147 A C -1.690 175.836 177.584 -0.096 0.000 1.068 147 A CA -0.538 51.484 52.037 -0.026 0.000 0.743 147 A CB 1.078 20.072 19.000 -0.010 0.000 1.258 147 A HN 0.783 nan 8.150 nan 0.000 0.429 148 W N 1.589 122.899 121.300 0.018 0.000 2.606 148 W HA 0.631 5.291 4.660 0.001 0.000 0.332 148 W C -0.017 176.518 176.519 0.028 0.000 1.052 148 W CA -0.295 57.072 57.345 0.036 0.000 1.223 148 W CB 1.899 31.393 29.460 0.057 0.000 1.383 148 W HN 0.418 nan 8.180 nan 0.000 0.524 149 K N 1.997 122.564 120.400 0.279 0.000 2.422 149 K HA 0.831 5.151 4.320 0.001 0.000 0.251 149 K C -1.106 175.560 176.600 0.111 0.000 0.933 149 K CA -1.067 55.300 56.287 0.134 0.000 0.798 149 K CB 2.187 34.716 32.500 0.047 0.000 1.238 149 K HN 0.493 nan 8.250 nan 0.000 0.428 150 A N 1.666 124.440 122.820 -0.076 0.000 2.356 150 A HA 0.477 4.798 4.320 0.001 0.000 0.310 150 A C -0.713 176.632 177.584 -0.398 0.000 1.075 150 A CA -0.477 51.321 52.037 -0.398 0.000 0.746 150 A CB 0.402 19.037 19.000 -0.608 0.000 1.221 150 A HN 0.813 nan 8.150 nan 0.000 0.443 151 D N 1.855 122.038 120.400 -0.361 0.000 2.692 151 D HA -0.174 4.467 4.640 0.001 0.000 0.233 151 D C 0.751 176.988 176.300 -0.104 0.000 1.172 151 D CA 1.826 55.725 54.000 -0.168 0.000 0.636 151 D CB -1.396 39.359 40.800 -0.075 0.000 1.028 151 D HN 1.004 nan 8.370 nan 0.000 0.419 152 S N -2.939 112.708 115.700 -0.089 0.000 3.257 152 S HA -0.266 4.205 4.470 0.001 0.000 0.300 152 S C 0.515 175.092 174.600 -0.039 0.000 1.275 152 S CA 1.197 59.368 58.200 -0.048 0.000 1.023 152 S CB -1.476 61.703 63.200 -0.035 0.000 1.180 152 S HN 0.956 nan 8.310 nan 0.000 0.660 153 S N 0.841 116.508 115.700 -0.055 0.000 2.532 153 S HA 0.743 5.213 4.470 0.001 0.000 0.301 153 S C -2.898 171.695 174.600 -0.013 0.000 1.083 153 S CA -1.884 56.297 58.200 -0.031 0.000 1.025 153 S CB 2.028 65.210 63.200 -0.031 0.000 1.056 153 S HN 0.023 nan 8.310 nan 0.000 0.494 154 P HA 0.191 nan 4.420 nan 0.000 0.266 154 P C -0.951 176.379 177.300 0.051 0.000 1.195 154 P CA -0.267 62.859 63.100 0.044 0.000 0.768 154 P CB 0.469 32.192 31.700 0.038 0.000 0.838 155 V N 4.641 124.613 119.914 0.097 0.000 2.443 155 V HA 0.227 4.348 4.120 0.001 0.000 0.293 155 V C 0.924 177.077 176.094 0.097 0.000 1.021 155 V CA -0.372 61.979 62.300 0.085 0.000 0.848 155 V CB 1.781 33.663 31.823 0.097 0.000 0.998 155 V HN 0.451 nan 8.190 nan 0.000 0.424 156 K N 2.585 123.021 120.400 0.059 0.000 2.240 156 K HA 0.391 4.711 4.320 0.001 0.000 0.202 156 K C 1.107 177.719 176.600 0.019 0.000 1.053 156 K CA 0.780 57.100 56.287 0.055 0.000 0.973 156 K CB 0.140 32.668 32.500 0.048 0.000 0.924 156 K HN 0.733 nan 8.250 nan 0.000 0.477 157 A N 0.773 123.598 122.820 0.009 0.000 2.567 157 A HA 0.361 4.682 4.320 0.001 0.000 0.240 157 A C 1.059 178.617 177.584 -0.044 0.000 1.053 157 A CA 1.211 53.244 52.037 -0.007 0.000 0.755 157 A CB -0.702 18.302 19.000 0.007 0.000 0.978 157 A HN 0.587 nan 8.150 nan 0.000 0.507 158 G N 1.061 109.831 108.800 -0.050 0.000 2.143 158 G HA2 -0.131 3.829 3.960 0.001 0.000 0.249 158 G HA3 -0.131 3.829 3.960 0.001 0.000 0.249 158 G C 0.101 174.918 174.900 -0.139 0.000 0.981 158 G CA 0.118 45.168 45.100 -0.083 0.000 0.665 158 G HN 1.455 nan 8.290 nan 0.000 0.528 159 V N 0.426 120.271 119.914 -0.115 0.000 2.481 159 V HA 0.641 4.762 4.120 0.001 0.000 0.286 159 V C 0.169 176.265 176.094 0.003 0.000 1.042 159 V CA -0.340 61.885 62.300 -0.125 0.000 0.928 159 V CB 1.643 33.425 31.823 -0.069 0.000 0.986 159 V HN 0.373 nan 8.190 nan 0.000 0.462 160 E N 2.298 122.539 120.200 0.069 0.000 2.281 160 E HA 0.453 4.804 4.350 0.001 0.000 0.266 160 E C -1.196 175.538 176.600 0.223 0.000 0.893 160 E CA -0.539 55.932 56.400 0.119 0.000 0.798 160 E CB 2.192 31.935 29.700 0.071 0.000 1.245 160 E HN 0.655 nan 8.360 nan 0.000 0.410 161 T N 1.638 116.309 114.554 0.195 0.000 2.823 161 T HA 0.357 4.707 4.350 0.001 0.000 0.279 161 T C 0.319 175.121 174.700 0.170 0.000 0.998 161 T CA -0.808 61.417 62.100 0.209 0.000 0.994 161 T CB 1.340 70.315 68.868 0.179 0.000 0.960 161 T HN 0.525 nan 8.240 nan 0.000 0.448 162 T N 0.190 114.855 114.554 0.186 0.000 2.828 162 T HA 0.421 4.771 4.350 0.001 0.000 0.290 162 T C 0.766 175.549 174.700 0.138 0.000 1.019 162 T CA -0.896 61.297 62.100 0.154 0.000 1.031 162 T CB 0.164 69.134 68.868 0.170 0.000 1.001 162 T HN 0.675 nan 8.240 nan 0.000 0.531 163 T N 0.274 114.901 114.554 0.122 0.000 2.856 163 T HA 0.391 4.742 4.350 0.001 0.000 0.306 163 T C -2.281 172.523 174.700 0.173 0.000 1.062 163 T CA -1.324 60.851 62.100 0.125 0.000 1.083 163 T CB -0.199 68.731 68.868 0.102 0.000 0.984 163 T HN 0.673 nan 8.240 nan 0.000 0.542 164 P HA 0.324 nan 4.420 nan 0.000 0.275 164 P C -0.734 176.744 177.300 0.297 0.000 1.228 164 P CA -0.441 62.849 63.100 0.317 0.000 0.786 164 P CB 1.075 32.991 31.700 0.359 0.000 0.927 165 S N 0.718 116.597 115.700 0.299 0.000 2.526 165 S HA 0.289 4.760 4.470 0.001 0.000 0.293 165 S C -0.529 174.088 174.600 0.028 0.000 1.092 165 S CA -0.848 57.462 58.200 0.185 0.000 0.980 165 S CB 0.939 64.199 63.200 0.101 0.000 1.048 165 S HN 0.367 nan 8.310 nan 0.000 0.483 166 K N 3.032 123.336 120.400 -0.160 0.000 2.383 166 K HA 0.162 4.483 4.320 0.001 0.000 0.286 166 K C 0.144 176.545 176.600 -0.332 0.000 1.051 166 K CA -0.023 55.919 56.287 -0.576 0.000 0.974 166 K CB 0.347 32.577 32.500 -0.450 0.000 0.968 166 K HN 0.632 nan 8.250 nan 0.000 0.475 167 Q N 1.343 120.920 119.800 -0.372 0.000 2.396 167 Q HA 0.073 4.414 4.340 0.001 0.000 0.221 167 Q C 0.376 176.273 176.000 -0.172 0.000 1.025 167 Q CA -0.467 55.213 55.803 -0.205 0.000 0.946 167 Q CB 0.918 29.549 28.738 -0.179 0.000 1.224 167 Q HN 0.782 nan 8.270 nan 0.000 0.539 171 N N -0.435 118.164 118.700 -0.168 0.000 2.936 171 N HA -0.171 4.569 4.740 0.001 0.000 0.236 171 N C -0.550 174.834 175.510 -0.209 0.000 0.930 171 N CA 1.453 54.389 53.050 -0.189 0.000 0.966 171 N CB -0.934 37.475 38.487 -0.130 0.000 1.090 171 N HN 0.647 nan 8.380 nan 0.000 0.592 172 K N -0.187 120.091 120.400 -0.203 0.000 2.362 172 K HA 0.468 4.789 4.320 0.001 0.000 0.245 172 K C -0.256 176.085 176.600 -0.432 0.000 1.040 172 K CA -0.197 56.016 56.287 -0.123 0.000 0.961 172 K CB 0.503 32.972 32.500 -0.050 0.000 1.252 172 K HN -0.038 nan 8.250 nan 0.000 0.503 173 Y N -1.028 118.962 120.300 -0.518 0.000 2.562 173 Y HA 0.529 5.080 4.550 0.001 0.000 0.343 173 Y C -0.336 175.050 175.900 -0.857 0.000 1.025 173 Y CA -0.889 56.753 58.100 -0.764 0.000 1.082 173 Y CB 2.284 40.114 38.460 -1.050 0.000 1.264 173 Y HN 0.646 nan 8.280 nan 0.000 0.478 174 A N 0.977 123.690 122.820 -0.179 0.000 2.435 174 A HA 0.992 5.313 4.320 0.001 0.000 0.304 174 A C -1.387 176.393 177.584 0.327 0.000 1.064 174 A CA -0.197 51.922 52.037 0.138 0.000 0.727 174 A CB 1.376 20.416 19.000 0.067 0.000 1.284 174 A HN 1.033 nan 8.150 nan 0.000 0.415 175 A N 0.188 123.232 122.820 0.373 0.000 2.602 175 A HA 0.924 5.245 4.320 0.001 0.000 0.290 175 A C -0.591 177.096 177.584 0.173 0.000 1.114 175 A CA -0.407 51.795 52.037 0.275 0.000 0.683 175 A CB 1.337 20.501 19.000 0.274 0.000 1.281 175 A HN 1.387 nan 8.150 nan 0.000 0.416 176 S N -0.417 115.369 115.700 0.144 0.000 2.546 176 S HA 0.763 5.233 4.470 0.001 0.000 0.272 176 S C -0.979 173.677 174.600 0.093 0.000 1.140 176 S CA -0.350 57.898 58.200 0.079 0.000 0.920 176 S CB 1.721 65.026 63.200 0.175 0.000 1.083 176 S HN 1.183 nan 8.310 nan 0.000 0.476 177 S N 1.842 117.545 115.700 0.006 0.000 2.547 177 S HA 0.742 5.213 4.470 0.001 0.000 0.281 177 S C -2.094 172.598 174.600 0.153 0.000 1.118 177 S CA -0.415 57.922 58.200 0.228 0.000 0.947 177 S CB 0.581 64.026 63.200 0.408 0.000 1.053 177 S HN 0.565 nan 8.310 nan 0.000 0.482 178 Y N 3.115 123.554 120.300 0.231 0.000 2.331 178 Y HA 0.588 5.138 4.550 0.001 0.000 0.334 178 Y C -0.398 175.317 175.900 -0.310 0.000 0.960 178 Y CA -0.812 57.298 58.100 0.017 0.000 1.130 178 Y CB 1.684 40.139 38.460 -0.008 0.000 1.164 178 Y HN 0.551 nan 8.280 nan 0.000 0.458 179 L N 3.533 124.423 121.223 -0.556 0.000 2.280 179 L HA 0.616 4.957 4.340 0.001 0.000 0.287 179 L C -0.667 175.988 176.870 -0.359 0.000 1.023 179 L CA -0.084 54.297 54.840 -0.764 0.000 0.819 179 L CB 0.923 42.099 42.059 -1.472 0.000 1.212 179 L HN 0.478 nan 8.230 nan 0.000 0.420 180 S N 6.254 121.822 115.700 -0.220 0.000 2.462 180 S HA 0.818 5.289 4.470 0.001 0.000 0.294 180 S C -0.457 174.082 174.600 -0.102 0.000 1.144 180 S CA -0.543 57.576 58.200 -0.134 0.000 1.088 180 S CB 0.912 64.059 63.200 -0.088 0.000 1.009 180 S HN 0.572 nan 8.310 nan 0.000 0.484 181 L N 1.373 122.552 121.223 -0.073 0.000 2.403 181 L HA 0.600 4.940 4.340 0.001 0.000 0.253 181 L C 0.390 177.267 176.870 0.013 0.000 1.045 181 L CA -1.154 53.685 54.840 -0.000 0.000 0.845 181 L CB 2.105 44.200 42.059 0.060 0.000 1.447 181 L HN 0.653 nan 8.230 nan 0.000 0.411 182 T N -3.115 111.473 114.554 0.056 0.000 2.882 182 T HA 0.278 4.628 4.350 0.001 0.000 0.287 182 T C -2.064 172.702 174.700 0.110 0.000 1.014 182 T CA -1.470 60.665 62.100 0.058 0.000 1.049 182 T CB 1.523 70.424 68.868 0.056 0.000 1.001 182 T HN 0.301 nan 8.240 nan 0.000 0.525 183 P HA -0.169 nan 4.420 nan 0.000 0.215 183 P C 1.670 179.100 177.300 0.217 0.000 1.157 183 P CA 1.208 64.409 63.100 0.169 0.000 0.874 183 P CB 0.044 31.807 31.700 0.105 0.000 0.790 184 E N 0.223 120.501 120.200 0.130 0.000 2.110 184 E HA -0.221 4.130 4.350 0.001 0.000 0.193 184 E C 1.957 178.616 176.600 0.098 0.000 0.988 184 E CA 1.294 57.751 56.400 0.094 0.000 0.804 184 E CB -1.163 28.569 29.700 0.053 0.000 0.745 184 E HN 0.417 nan 8.360 nan 0.000 0.458 185 Q N 0.191 120.076 119.800 0.140 0.000 2.050 185 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 185 Q C 2.023 178.208 176.000 0.308 0.000 0.980 185 Q CA 1.438 57.352 55.803 0.184 0.000 0.840 185 Q CB -0.434 28.431 28.738 0.211 0.000 0.898 185 Q HN 0.495 nan 8.270 nan 0.000 0.424 186 W N 2.026 123.404 121.300 0.131 0.000 2.290 186 W HA -0.294 4.367 4.660 0.001 0.000 0.323 186 W C 1.227 177.877 176.519 0.218 0.000 1.260 186 W CA 1.514 58.944 57.345 0.142 0.000 1.266 186 W CB -0.095 29.365 29.460 -0.000 0.000 1.149 186 W HN 0.054 nan 8.180 nan 0.000 0.482 187 K N 0.319 120.676 120.400 -0.072 0.000 2.439 187 K HA -0.055 4.265 4.320 0.001 0.000 0.197 187 K C 2.071 178.552 176.600 -0.197 0.000 1.041 187 K CA 1.072 57.203 56.287 -0.261 0.000 0.970 187 K CB -0.058 32.397 32.500 -0.075 0.000 0.773 187 K HN 0.018 nan 8.250 nan 0.000 0.479 188 S N -0.177 115.429 115.700 -0.157 0.000 2.470 188 S HA 0.005 4.475 4.470 0.001 0.000 0.225 188 S C 0.449 174.761 174.600 -0.480 0.000 1.006 188 S CA 0.400 58.419 58.200 -0.303 0.000 0.934 188 S CB 0.013 62.998 63.200 -0.359 0.000 0.778 188 S HN 0.290 nan 8.310 nan 0.000 0.517 189 H N 0.158 119.163 119.070 -0.108 0.000 2.567 189 H HA 0.317 4.874 4.556 0.001 0.000 0.345 189 H C 1.188 176.351 175.328 -0.275 0.000 1.169 189 H CA -0.415 55.487 56.048 -0.244 0.000 1.227 189 H CB 1.101 30.570 29.762 -0.488 0.000 1.607 189 H HN 0.111 nan 8.280 nan 0.000 0.534 190 R N 1.152 121.584 120.500 -0.114 0.000 2.093 190 R HA -0.015 4.326 4.340 0.001 0.000 0.224 190 R C -0.077 176.152 176.300 -0.118 0.000 1.101 190 R CA 1.015 57.047 56.100 -0.112 0.000 0.979 190 R CB 0.338 30.593 30.300 -0.074 0.000 0.877 190 R HN 0.547 nan 8.270 nan 0.000 0.441 191 S N -1.967 113.620 115.700 -0.189 0.000 2.607 191 S HA 0.507 4.978 4.470 0.001 0.000 0.273 191 S C -1.443 172.971 174.600 -0.310 0.000 1.148 191 S CA -0.985 57.148 58.200 -0.111 0.000 0.833 191 S CB 1.357 64.534 63.200 -0.038 0.000 1.130 191 S HN 0.166 nan 8.310 nan 0.000 0.470 192 Y N -0.150 120.225 120.300 0.126 0.000 2.457 192 Y HA 0.704 5.254 4.550 0.001 0.000 0.343 192 Y C -0.108 175.890 175.900 0.163 0.000 0.994 192 Y CA -0.560 57.654 58.100 0.191 0.000 1.031 192 Y CB 2.797 41.459 38.460 0.337 0.000 1.246 192 Y HN 0.831 nan 8.280 nan 0.000 0.449 193 S N 1.210 117.074 115.700 0.272 0.000 2.536 193 S HA 0.484 4.955 4.470 0.001 0.000 0.287 193 S C -1.470 173.084 174.600 -0.076 0.000 1.101 193 S CA -0.683 57.568 58.200 0.084 0.000 0.950 193 S CB 1.794 65.000 63.200 0.010 0.000 1.056 193 S HN 0.749 nan 8.310 nan 0.000 0.481 194 c N 3.429 121.820 118.600 -0.349 0.000 2.281 194 c HA 0.545 5.116 4.570 0.001 0.000 0.323 194 c C -0.647 173.183 174.090 -0.435 0.000 1.270 194 c CA -0.293 55.567 56.329 -0.781 0.000 1.559 194 c CB -0.522 41.413 42.510 -0.958 0.000 2.239 194 c HN 0.879 nan 8.230 nan 0.000 0.488 195 Q N 4.718 124.289 119.800 -0.380 0.000 2.357 195 Q HA 0.490 4.830 4.340 0.001 0.000 0.266 195 Q C -0.990 174.877 176.000 -0.221 0.000 1.021 195 Q CA -0.426 55.240 55.803 -0.228 0.000 0.784 195 Q CB 2.070 30.719 28.738 -0.147 0.000 1.243 195 Q HN 0.624 nan 8.270 nan 0.000 0.465 196 V N 2.696 122.491 119.914 -0.198 0.000 2.350 196 V HA 0.282 4.403 4.120 0.001 0.000 0.276 196 V C 0.060 176.075 176.094 -0.132 0.000 1.028 196 V CA -0.475 61.712 62.300 -0.188 0.000 0.860 196 V CB 1.435 33.124 31.823 -0.222 0.000 0.990 196 V HN 0.708 nan 8.190 nan 0.000 0.453 197 T N 5.076 119.564 114.554 -0.110 0.000 2.744 197 T HA 0.341 4.692 4.350 0.001 0.000 0.291 197 T C -0.383 174.294 174.700 -0.038 0.000 0.957 197 T CA -0.106 61.954 62.100 -0.067 0.000 1.002 197 T CB 0.050 68.882 68.868 -0.060 0.000 0.919 197 T HN 0.728 nan 8.240 nan 0.000 0.468 198 H N 3.205 122.199 119.070 -0.128 0.000 2.658 198 H HA 0.135 4.692 4.556 0.001 0.000 0.337 198 H C -0.326 174.964 175.328 -0.063 0.000 1.009 198 H CA -0.478 55.500 56.048 -0.118 0.000 1.231 198 H CB 0.786 30.473 29.762 -0.125 0.000 1.508 198 H HN 0.654 nan 8.280 nan 0.000 0.517 199 E N 3.002 122.930 120.200 -0.453 0.000 2.269 199 E HA -0.216 4.135 4.350 0.001 0.000 0.223 199 E C 0.674 177.180 176.600 -0.156 0.000 1.244 199 E CA 1.226 57.421 56.400 -0.341 0.000 0.713 199 E CB -1.656 27.783 29.700 -0.436 0.000 1.178 199 E HN 1.138 nan 8.360 nan 0.000 0.370 204 T N 2.287 116.828 114.554 -0.022 0.000 2.797 204 T HA 0.627 4.977 4.350 0.001 0.000 0.279 204 T C -0.592 174.083 174.700 -0.042 0.000 0.991 204 T CA -0.514 61.562 62.100 -0.039 0.000 0.979 204 T CB 1.261 70.100 68.868 -0.048 0.000 0.943 204 T HN 0.367 nan 8.240 nan 0.000 0.444 205 V N 3.430 123.308 119.914 -0.061 0.000 2.448 205 V HA 0.531 4.652 4.120 0.001 0.000 0.295 205 V C -0.001 176.034 176.094 -0.098 0.000 1.025 205 V CA -0.756 61.504 62.300 -0.067 0.000 0.859 205 V CB 1.545 33.328 31.823 -0.066 0.000 0.988 205 V HN 0.895 nan 8.190 nan 0.000 0.431 206 E N 4.616 124.763 120.200 -0.089 0.000 2.266 206 E HA 0.581 4.932 4.350 0.001 0.000 0.268 206 E C -1.361 175.181 176.600 -0.096 0.000 0.879 206 E CA -0.903 55.433 56.400 -0.107 0.000 0.762 206 E CB 1.832 31.482 29.700 -0.083 0.000 1.199 206 E HN 0.461 nan 8.360 nan 0.000 0.422 207 K N 1.945 122.274 120.400 -0.117 0.000 2.328 207 K HA 0.530 4.851 4.320 0.001 0.000 0.246 207 K C -0.967 175.601 176.600 -0.053 0.000 0.955 207 K CA -0.805 55.429 56.287 -0.088 0.000 0.817 207 K CB 2.163 34.595 32.500 -0.113 0.000 1.208 207 K HN 0.577 nan 8.250 nan 0.000 0.432 208 T N 0.307 114.858 114.554 -0.005 0.000 2.900 208 T HA 0.575 4.926 4.350 0.001 0.000 0.295 208 T C -0.543 174.218 174.700 0.102 0.000 1.044 208 T CA -0.789 61.346 62.100 0.059 0.000 0.995 208 T CB 1.766 70.659 68.868 0.043 0.000 1.072 208 T HN 0.421 nan 8.240 nan 0.000 0.473 209 V N -1.130 118.906 119.914 0.203 0.000 3.040 209 V HA 1.055 5.176 4.120 0.001 0.000 0.312 209 V C -0.928 175.337 176.094 0.286 0.000 1.115 209 V CA -1.398 61.053 62.300 0.251 0.000 0.998 209 V CB 1.566 33.588 31.823 0.332 0.000 1.042 209 V HN 1.182 nan 8.190 nan 0.000 0.433 210 A N 2.810 125.762 122.820 0.220 0.000 2.359 210 A HA 0.891 5.211 4.320 0.001 0.000 0.303 210 A C -2.170 175.450 177.584 0.060 0.000 1.066 210 A CA -1.720 50.384 52.037 0.112 0.000 0.730 210 A CB 1.799 20.828 19.000 0.049 0.000 1.211 210 A HN 0.672 nan 8.150 nan 0.000 0.439 211 P HA -0.112 nan 4.420 nan 0.000 0.221 211 P C 1.435 178.689 177.300 -0.077 0.000 1.145 211 P CA 1.608 64.486 63.100 -0.369 0.000 0.795 211 P CB 0.316 31.461 31.700 -0.926 0.000 0.775 212 T N -0.836 113.684 114.554 -0.056 0.000 3.035 212 T HA -0.076 4.275 4.350 0.001 0.000 0.268 212 T C 1.366 176.085 174.700 0.032 0.000 1.109 212 T CA 0.883 62.973 62.100 -0.016 0.000 1.119 212 T CB -0.422 68.430 68.868 -0.027 0.000 0.900 212 T HN 0.271 nan 8.240 nan 0.000 0.503 213 E N -0.268 119.971 120.200 0.065 0.000 2.358 213 E HA 0.065 4.416 4.350 0.001 0.000 0.195 213 E C 0.731 177.393 176.600 0.103 0.000 1.010 213 E CA 0.266 56.714 56.400 0.080 0.000 0.856 213 E CB 0.010 29.764 29.700 0.090 0.000 0.795 213 E HN 0.553 nan 8.360 nan 0.000 0.504 214 C N 0.000 119.385 119.300 0.141 0.000 2.653 214 C HA 0.000 4.461 4.460 0.001 0.000 0.325 214 C CA 0.000 59.126 59.018 0.180 0.000 1.963 214 C CB 0.000 27.869 27.740 0.216 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568