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 1dba_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYAFT NYGVNWVKEA PGKELKWMGW DATA SEQUENCE IIYTGEPTYV DDFKGRFAFS LETSASTAYL ELKNEDTATY FcTRGDYVNF DATA SEQUENCE DVWGAGTTVT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXXPR DATA SEQUENCE XPSETVTcNV AHPASSTKVD KKIXXVPR 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 0.000 176.008 176.000 0.014 0.000 1.003 1 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 1 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 2 I N 3.136 123.717 120.570 0.018 0.000 2.321 2 I HA 0.465 4.635 4.170 0.000 0.000 0.291 2 I C -0.239 175.894 176.117 0.027 0.000 0.998 2 I CA -0.220 61.106 61.300 0.044 0.000 1.227 2 I CB 1.328 39.349 38.000 0.035 0.000 1.368 2 I HN 0.575 nan 8.210 nan 0.000 0.466 3 Q N 6.076 125.909 119.800 0.055 0.000 2.578 3 Q HA 0.568 4.909 4.340 0.000 0.000 0.284 3 Q C -1.682 174.343 176.000 0.041 0.000 0.960 3 Q CA -0.942 54.878 55.803 0.029 0.000 0.809 3 Q CB 1.987 30.734 28.738 0.015 0.000 1.462 3 Q HN 0.439 nan 8.270 nan 0.000 0.392 4 L N 1.674 122.909 121.223 0.019 0.000 2.275 4 L HA 0.747 5.087 4.340 0.000 0.000 0.288 4 L C -0.660 176.199 176.870 -0.019 0.000 1.046 4 L CA -1.271 53.565 54.840 -0.007 0.000 0.805 4 L CB 1.631 43.667 42.059 -0.040 0.000 1.193 4 L HN 0.615 nan 8.230 nan 0.000 0.426 5 V N 4.463 124.353 119.914 -0.040 0.000 2.495 5 V HA 0.471 4.591 4.120 0.000 0.000 0.298 5 V C -0.548 175.531 176.094 -0.024 0.000 1.031 5 V CA -0.255 62.031 62.300 -0.023 0.000 0.871 5 V CB 1.885 33.692 31.823 -0.026 0.000 0.988 5 V HN 0.858 nan 8.190 nan 0.000 0.432 6 Q N 3.860 123.662 119.800 0.004 0.000 2.301 6 Q HA 0.564 4.904 4.340 0.000 0.000 0.267 6 Q C -0.060 175.967 176.000 0.044 0.000 1.035 6 Q CA -0.796 55.027 55.803 0.033 0.000 0.856 6 Q CB 2.184 30.953 28.738 0.052 0.000 1.337 6 Q HN 0.853 nan 8.270 nan 0.000 0.450 7 S N 0.179 115.922 115.700 0.072 0.000 2.587 7 S HA 0.239 4.710 4.470 0.000 0.000 0.260 7 S C 0.450 175.083 174.600 0.056 0.000 1.353 7 S CA -0.340 57.900 58.200 0.068 0.000 0.995 7 S CB 0.297 63.555 63.200 0.096 0.000 0.912 7 S HN 0.708 nan 8.310 nan 0.000 0.568 8 G N 0.906 109.734 108.800 0.046 0.000 2.588 8 G HA2 0.482 4.442 3.960 0.000 0.000 0.278 8 G HA3 0.482 4.442 3.960 0.000 0.000 0.278 8 G C -2.682 172.243 174.900 0.042 0.000 1.307 8 G CA -1.198 43.922 45.100 0.033 0.000 1.016 8 G HN 0.505 nan 8.290 nan 0.000 0.503 9 P HA 0.299 nan 4.420 nan 0.000 0.279 9 P C -0.750 176.579 177.300 0.047 0.000 1.239 9 P CA -0.200 62.922 63.100 0.038 0.000 0.789 9 P CB 1.714 33.423 31.700 0.016 0.000 0.933 10 E N 1.488 121.728 120.200 0.066 0.000 2.232 10 E HA 0.519 4.869 4.350 0.000 0.000 0.264 10 E C -0.770 175.875 176.600 0.076 0.000 0.973 10 E CA -0.914 55.526 56.400 0.067 0.000 0.849 10 E CB 1.468 31.213 29.700 0.074 0.000 1.198 10 E HN 0.283 nan 8.360 nan 0.000 0.407 11 L N 1.513 122.784 121.223 0.080 0.000 2.406 11 L HA 0.439 4.779 4.340 0.000 0.000 0.270 11 L C -1.128 175.809 176.870 0.111 0.000 0.982 11 L CA -0.366 54.540 54.840 0.111 0.000 0.843 11 L CB 1.128 43.256 42.059 0.116 0.000 1.225 11 L HN 0.330 nan 8.230 nan 0.000 0.412 12 K N 2.474 122.940 120.400 0.110 0.000 2.395 12 K HA 0.739 5.059 4.320 0.000 0.000 0.245 12 K C -1.078 175.567 176.600 0.075 0.000 1.017 12 K CA -0.739 55.594 56.287 0.077 0.000 0.852 12 K CB 1.721 34.253 32.500 0.053 0.000 1.311 12 K HN 0.452 nan 8.250 nan 0.000 0.452 13 K N 1.373 121.797 120.400 0.040 0.000 2.130 13 K HA 0.388 4.709 4.320 0.000 0.000 0.268 13 K C -2.563 174.041 176.600 0.006 0.000 0.983 13 K CA -2.010 54.286 56.287 0.015 0.000 0.893 13 K CB 0.675 33.173 32.500 -0.003 0.000 1.066 13 K HN 0.221 nan 8.250 nan 0.000 0.450 14 P HA -0.046 nan 4.420 nan 0.000 0.258 14 P C 0.488 177.778 177.300 -0.018 0.000 1.187 14 P CA 0.941 64.037 63.100 -0.006 0.000 0.767 14 P CB 0.361 32.055 31.700 -0.011 0.000 0.770 15 G N 1.829 110.613 108.800 -0.027 0.000 2.380 15 G HA2 -0.150 3.810 3.960 0.000 0.000 0.197 15 G HA3 -0.150 3.810 3.960 0.000 0.000 0.197 15 G C 0.393 175.269 174.900 -0.041 0.000 1.001 15 G CA -0.359 44.719 45.100 -0.036 0.000 0.668 15 G HN 0.484 nan 8.290 nan 0.000 0.483 16 E N 0.887 121.068 120.200 -0.032 0.000 3.466 16 E HA 0.708 5.058 4.350 0.000 0.000 0.265 16 E C 0.555 177.123 176.600 -0.053 0.000 1.291 16 E CA 0.722 57.100 56.400 -0.036 0.000 1.226 16 E CB 1.093 30.781 29.700 -0.020 0.000 1.404 16 E HN 0.569 nan 8.360 nan 0.000 0.697 17 T N -2.578 111.943 114.554 -0.056 0.000 2.883 17 T HA 0.686 5.036 4.350 0.000 0.000 0.296 17 T C -0.647 174.015 174.700 -0.064 0.000 1.117 17 T CA -0.821 61.230 62.100 -0.083 0.000 1.006 17 T CB 1.152 69.962 68.868 -0.097 0.000 1.191 17 T HN 0.158 nan 8.240 nan 0.000 0.508 18 V N -0.098 119.768 119.914 -0.081 0.000 2.789 18 V HA 0.808 4.928 4.120 0.000 0.000 0.311 18 V C -0.673 175.381 176.094 -0.067 0.000 1.073 18 V CA -1.146 61.123 62.300 -0.051 0.000 0.921 18 V CB 1.650 33.460 31.823 -0.021 0.000 1.009 18 V HN 1.139 nan 8.190 nan 0.000 0.426 19 K N 3.385 123.766 120.400 -0.031 0.000 2.425 19 K HA 0.713 5.033 4.320 0.000 0.000 0.259 19 K C -1.288 175.356 176.600 0.073 0.000 0.978 19 K CA -0.346 55.932 56.287 -0.016 0.000 0.883 19 K CB 1.174 33.635 32.500 -0.066 0.000 1.110 19 K HN 0.738 nan 8.250 nan 0.000 0.436 20 I N 3.198 123.821 120.570 0.087 0.000 2.428 20 I HA 0.266 4.436 4.170 0.000 0.000 0.296 20 I C 0.178 176.475 176.117 0.301 0.000 0.985 20 I CA -0.190 61.209 61.300 0.165 0.000 1.260 20 I CB 1.805 39.884 38.000 0.130 0.000 1.389 20 I HN 0.770 nan 8.210 nan 0.000 0.484 21 S N 4.702 120.565 115.700 0.273 0.000 2.689 21 S HA 0.712 5.182 4.470 0.000 0.000 0.306 21 S C -0.776 173.879 174.600 0.092 0.000 1.104 21 S CA -0.677 57.629 58.200 0.177 0.000 0.973 21 S CB 2.028 65.322 63.200 0.157 0.000 1.121 21 S HN 0.821 nan 8.310 nan 0.000 0.523 22 c N 3.388 121.942 118.600 -0.077 0.000 3.102 22 c HA 0.531 5.101 4.570 0.000 0.000 0.363 22 c C -1.355 172.617 174.090 -0.196 0.000 1.048 22 c CA -0.655 55.621 56.329 -0.088 0.000 1.330 22 c CB -0.137 42.318 42.510 -0.092 0.000 1.771 22 c HN 1.000 nan 8.230 nan 0.000 0.526 23 K N 3.968 124.251 120.400 -0.195 0.000 2.185 23 K HA 0.775 5.096 4.320 0.000 0.000 0.269 23 K C -0.378 176.069 176.600 -0.255 0.000 0.987 23 K CA -0.154 55.967 56.287 -0.278 0.000 0.865 23 K CB 1.844 34.215 32.500 -0.215 0.000 1.090 23 K HN 0.755 nan 8.250 nan 0.000 0.450 24 A N 2.172 124.745 122.820 -0.411 0.000 2.292 24 A HA 0.555 4.875 4.320 0.000 0.000 0.319 24 A C -0.491 176.888 177.584 -0.342 0.000 1.206 24 A CA -0.621 51.226 52.037 -0.316 0.000 0.835 24 A CB 0.538 19.260 19.000 -0.463 0.000 1.164 24 A HN 0.872 nan 8.150 nan 0.000 0.505 25 S N 0.790 116.394 115.700 -0.160 0.000 2.541 25 S HA 0.787 5.258 4.470 0.000 0.000 0.280 25 S C 0.395 174.987 174.600 -0.014 0.000 1.112 25 S CA -0.031 58.086 58.200 -0.139 0.000 0.925 25 S CB 1.509 64.648 63.200 -0.102 0.000 1.067 25 S HN 2.506 nan 8.310 nan 0.000 0.479 26 G N 0.409 109.191 108.800 -0.030 0.000 2.211 26 G HA2 -0.105 3.855 3.960 0.000 0.000 0.201 26 G HA3 -0.105 3.855 3.960 0.000 0.000 0.201 26 G C -0.360 174.619 174.900 0.133 0.000 0.997 26 G CA 0.256 45.388 45.100 0.054 0.000 0.652 26 G HN 1.821 nan 8.290 nan 0.000 0.500 27 Y N -1.481 118.818 120.300 -0.002 0.000 2.609 27 Y HA 0.813 5.363 4.550 0.000 0.000 0.342 27 Y C 0.026 175.992 175.900 0.110 0.000 1.058 27 Y CA -1.447 56.678 58.100 0.043 0.000 1.055 27 Y CB 1.067 39.513 38.460 -0.024 0.000 1.292 27 Y HN 0.824 nan 8.280 nan 0.000 0.476 28 A N 2.816 125.789 122.820 0.256 0.000 2.544 28 A HA 0.179 4.499 4.320 0.000 0.000 0.301 28 A C 0.592 178.302 177.584 0.209 0.000 1.368 28 A CA -0.357 51.782 52.037 0.170 0.000 1.045 28 A CB -1.252 17.871 19.000 0.205 0.000 1.129 28 A HN 0.856 nan 8.150 nan 0.000 0.540 29 F N 3.526 123.319 119.950 -0.261 0.000 2.147 29 F HA -0.225 4.302 4.527 0.000 0.000 0.301 29 F C 2.472 178.252 175.800 -0.035 0.000 1.084 29 F CA 2.675 60.494 58.000 -0.303 0.000 1.268 29 F CB -0.351 38.468 39.000 -0.303 0.000 1.009 29 F HN 0.543 nan 8.300 nan 0.000 0.486 30 T N -2.769 111.713 114.554 -0.120 0.000 3.129 30 T HA 0.011 4.362 4.350 0.000 0.000 0.251 30 T C 1.431 175.828 174.700 -0.506 0.000 1.117 30 T CA 0.621 62.464 62.100 -0.427 0.000 1.034 30 T CB -0.823 67.821 68.868 -0.373 0.000 0.968 30 T HN 0.396 nan 8.240 nan 0.000 0.526 31 N N -0.192 118.441 118.700 -0.111 0.000 2.336 31 N HA 0.163 4.903 4.740 0.000 0.000 0.189 31 N C -1.173 174.235 175.510 -0.170 0.000 1.113 31 N CA 0.063 53.074 53.050 -0.065 0.000 0.858 31 N CB 0.360 38.853 38.487 0.011 0.000 0.970 31 N HN 0.423 nan 8.380 nan 0.000 0.471 32 Y N -1.106 119.254 120.300 0.099 0.000 2.571 32 Y HA 0.429 4.979 4.550 0.000 0.000 0.341 32 Y C 0.473 176.252 175.900 -0.201 0.000 1.076 32 Y CA -1.041 56.982 58.100 -0.129 0.000 1.029 32 Y CB 1.393 39.841 38.460 -0.019 0.000 1.308 32 Y HN -0.224 nan 8.280 nan 0.000 0.461 33 G N 0.586 109.250 108.800 -0.228 0.000 2.451 33 G HA2 0.524 4.484 3.960 0.000 0.000 0.303 33 G HA3 0.524 4.484 3.960 0.000 0.000 0.303 33 G C -1.385 173.521 174.900 0.010 0.000 1.166 33 G CA -0.574 44.534 45.100 0.013 0.000 0.884 33 G HN 0.396 nan 8.290 nan 0.000 0.514 34 V N 2.158 122.050 119.914 -0.036 0.000 2.394 34 V HA 0.298 4.419 4.120 0.000 0.000 0.282 34 V C 0.019 176.000 176.094 -0.189 0.000 1.031 34 V CA -0.908 61.303 62.300 -0.148 0.000 0.881 34 V CB 0.968 32.703 31.823 -0.146 0.000 0.982 34 V HN 0.693 nan 8.190 nan 0.000 0.451 35 N N 2.854 121.338 118.700 -0.360 0.000 2.430 35 N HA 0.489 5.229 4.740 0.000 0.000 0.298 35 N C -1.471 173.600 175.510 -0.732 0.000 1.130 35 N CA -0.577 52.243 53.050 -0.383 0.000 0.894 35 N CB 2.296 40.520 38.487 -0.439 0.000 1.209 35 N HN 0.555 nan 8.380 nan 0.000 0.503 36 W N 0.915 121.845 121.300 -0.616 0.000 2.532 36 W HA 0.482 5.143 4.660 0.001 0.000 0.321 36 W C -0.652 175.611 176.519 -0.427 0.000 1.037 36 W CA -0.515 56.533 57.345 -0.496 0.000 1.220 36 W CB 1.400 30.514 29.460 -0.577 0.000 1.361 36 W HN 0.009 nan 8.180 nan 0.000 0.468 37 V N 3.834 123.769 119.914 0.036 0.000 2.604 37 V HA 0.413 4.534 4.120 0.000 0.000 0.305 37 V C -0.430 175.860 176.094 0.326 0.000 1.043 37 V CA -1.523 60.852 62.300 0.125 0.000 0.888 37 V CB 1.849 33.764 31.823 0.154 0.000 0.995 37 V HN 0.370 nan 8.190 nan 0.000 0.429 38 K N 3.556 124.102 120.400 0.243 0.000 2.367 38 K HA 0.413 4.733 4.320 0.000 0.000 0.263 38 K C -0.454 176.275 176.600 0.215 0.000 1.000 38 K CA -0.410 56.025 56.287 0.246 0.000 0.891 38 K CB 1.151 33.787 32.500 0.226 0.000 1.117 38 K HN 0.822 nan 8.250 nan 0.000 0.443 39 E N 3.808 124.127 120.200 0.198 0.000 2.014 39 E HA 0.279 4.629 4.350 0.000 0.000 0.275 39 E C -1.147 175.505 176.600 0.087 0.000 0.997 39 E CA -0.493 56.024 56.400 0.195 0.000 0.804 39 E CB 1.044 30.952 29.700 0.346 0.000 1.090 39 E HN 0.667 nan 8.360 nan 0.000 0.401 40 A N 5.514 128.393 122.820 0.099 0.000 2.293 40 A HA 0.475 4.795 4.320 0.000 0.000 0.302 40 A C -2.224 175.403 177.584 0.072 0.000 1.119 40 A CA -1.559 50.525 52.037 0.078 0.000 0.823 40 A CB 0.283 19.349 19.000 0.110 0.000 1.097 40 A HN 0.581 nan 8.150 nan 0.000 0.491 41 P HA 0.006 nan 4.420 nan 0.000 0.256 41 P C 0.818 178.154 177.300 0.060 0.000 1.173 41 P CA 1.646 64.780 63.100 0.057 0.000 0.768 41 P CB 0.018 31.752 31.700 0.057 0.000 0.758 42 G N 2.633 111.466 108.800 0.055 0.000 2.361 42 G HA2 -0.247 3.714 3.960 0.000 0.000 0.294 42 G HA3 -0.247 3.714 3.960 0.000 0.000 0.294 42 G C 0.039 174.975 174.900 0.059 0.000 1.004 42 G CA 0.243 45.374 45.100 0.052 0.000 0.870 42 G HN 0.589 nan 8.290 nan 0.000 0.510 43 K N -0.007 120.436 120.400 0.072 0.000 2.340 43 K HA 0.481 4.801 4.320 0.000 0.000 0.244 43 K C 0.476 177.131 176.600 0.092 0.000 0.973 43 K CA -1.070 55.266 56.287 0.082 0.000 0.828 43 K CB 1.130 33.687 32.500 0.096 0.000 1.226 43 K HN 0.172 nan 8.250 nan 0.000 0.437 44 E N 0.806 121.064 120.200 0.097 0.000 2.485 44 E HA -0.123 4.227 4.350 0.000 0.000 0.266 44 E C 0.046 176.725 176.600 0.131 0.000 1.090 44 E CA -0.120 56.343 56.400 0.105 0.000 0.987 44 E CB 0.313 30.081 29.700 0.114 0.000 0.974 44 E HN 0.218 nan 8.360 nan 0.000 0.455 45 L N 2.514 123.812 121.223 0.126 0.000 2.433 45 L HA 0.023 4.364 4.340 0.000 0.000 0.275 45 L C 0.144 177.139 176.870 0.208 0.000 1.128 45 L CA 0.488 55.424 54.840 0.159 0.000 0.875 45 L CB -0.163 41.974 42.059 0.131 0.000 1.171 45 L HN 0.331 nan 8.230 nan 0.000 0.463 46 K N 5.157 125.699 120.400 0.236 0.000 2.389 46 K HA 0.182 4.502 4.320 0.000 0.000 0.261 46 K C -1.142 175.612 176.600 0.257 0.000 1.014 46 K CA -0.466 55.985 56.287 0.273 0.000 0.920 46 K CB 0.326 33.010 32.500 0.307 0.000 1.149 46 K HN 0.511 nan 8.250 nan 0.000 0.444 47 W N 6.337 127.705 121.300 0.114 0.000 2.257 47 W HA -0.019 4.641 4.660 0.000 0.000 0.337 47 W C 0.381 176.876 176.519 -0.039 0.000 1.321 47 W CA 0.287 57.670 57.345 0.063 0.000 1.267 47 W CB 0.440 29.970 29.460 0.117 0.000 1.187 47 W HN 0.701 nan 8.180 nan 0.000 0.565 48 M N 3.863 123.014 119.600 -0.749 0.000 2.751 48 M HA 0.335 4.815 4.480 0.000 0.000 0.252 48 M C 0.999 176.950 176.300 -0.582 0.000 1.264 48 M CA 1.159 55.957 55.300 -0.837 0.000 1.237 48 M CB -0.155 31.958 32.600 -0.813 0.000 1.242 48 M HN 0.518 nan 8.290 nan 0.000 0.525 49 G N -0.693 107.646 108.800 -0.769 0.000 2.441 49 G HA2 0.370 4.330 3.960 0.000 0.000 0.294 49 G HA3 0.370 4.330 3.960 0.000 0.000 0.294 49 G C -2.850 171.889 174.900 -0.269 0.000 1.393 49 G CA -0.738 44.134 45.100 -0.380 0.000 0.796 49 G HN 0.409 nan 8.290 nan 0.000 0.494 50 W N 0.609 121.852 121.300 -0.096 0.000 3.032 50 W HA 0.804 5.464 4.660 0.000 0.000 0.335 50 W C -1.260 175.272 176.519 0.022 0.000 1.154 50 W CA -1.066 56.252 57.345 -0.046 0.000 1.204 50 W CB 1.432 31.064 29.460 0.287 0.000 1.416 50 W HN 0.721 nan 8.180 nan 0.000 0.521 51 I N 3.649 123.958 120.570 -0.435 0.000 4.039 51 I HA 0.503 4.673 4.170 0.000 0.000 0.245 51 I C -0.009 175.776 176.117 -0.552 0.000 1.135 51 I CA -0.815 60.188 61.300 -0.495 0.000 1.354 51 I CB 1.557 39.463 38.000 -0.156 0.000 1.382 51 I HN 0.509 nan 8.210 nan 0.000 0.455 52 I N -0.288 120.177 120.570 -0.175 0.000 4.922 52 I HA 0.093 4.263 4.170 0.000 0.000 0.331 52 I C 1.454 177.475 176.117 -0.160 0.000 1.260 52 I CA 0.344 61.475 61.300 -0.282 0.000 1.366 52 I CB -1.079 36.577 38.000 -0.574 0.000 1.386 52 I HN 0.491 nan 8.210 nan 0.000 0.483 53 Y N 2.920 123.188 120.300 -0.053 0.000 2.079 53 Y HA -0.212 4.338 4.550 0.000 0.000 0.267 53 Y C 2.988 178.861 175.900 -0.046 0.000 1.104 53 Y CA 2.534 60.608 58.100 -0.044 0.000 1.086 53 Y CB -1.259 37.169 38.460 -0.053 0.000 0.989 53 Y HN 0.182 nan 8.280 nan 0.000 0.477 54 T N -2.252 112.385 114.554 0.139 0.000 2.665 54 T HA -0.055 4.296 4.350 0.000 0.000 0.268 54 T C 1.779 176.490 174.700 0.018 0.000 1.035 54 T CA 1.761 63.891 62.100 0.049 0.000 1.151 54 T CB -1.155 67.721 68.868 0.013 0.000 0.862 54 T HN 0.710 nan 8.240 nan 0.000 0.438 55 G N 0.933 109.722 108.800 -0.019 0.000 2.138 55 G HA2 -0.185 3.775 3.960 0.000 0.000 0.193 55 G HA3 -0.185 3.775 3.960 0.000 0.000 0.193 55 G C -0.268 174.594 174.900 -0.063 0.000 0.998 55 G CA 0.050 45.130 45.100 -0.033 0.000 0.668 55 G HN 0.713 nan 8.290 nan 0.000 0.516 56 E N 1.365 121.494 120.200 -0.118 0.000 2.175 56 E HA 0.503 4.853 4.350 0.000 0.000 0.278 56 E C -2.242 174.185 176.600 -0.288 0.000 0.969 56 E CA -2.078 54.237 56.400 -0.141 0.000 0.796 56 E CB 2.303 31.938 29.700 -0.107 0.000 1.104 56 E HN 0.219 nan 8.360 nan 0.000 0.395 57 P HA 0.273 nan 4.420 nan 0.000 0.280 57 P C -1.021 176.014 177.300 -0.443 0.000 1.272 57 P CA -0.509 62.370 63.100 -0.368 0.000 0.819 57 P CB 1.591 33.101 31.700 -0.317 0.000 1.122 58 T N 0.810 115.139 114.554 -0.375 0.000 2.916 58 T HA 0.469 4.819 4.350 0.000 0.000 0.298 58 T C -1.130 173.468 174.700 -0.171 0.000 1.031 58 T CA -0.096 61.959 62.100 -0.075 0.000 0.993 58 T CB 0.563 69.710 68.868 0.466 0.000 1.045 58 T HN 0.166 nan 8.240 nan 0.000 0.454 59 Y N 0.851 121.253 120.300 0.170 0.000 2.352 59 Y HA 0.536 5.086 4.550 0.001 0.000 0.339 59 Y C 0.419 176.432 175.900 0.189 0.000 0.992 59 Y CA -1.061 57.090 58.100 0.086 0.000 1.100 59 Y CB 1.205 39.636 38.460 -0.049 0.000 1.192 59 Y HN 0.369 nan 8.280 nan 0.000 0.458 60 V N 4.408 124.536 119.914 0.357 0.000 2.599 60 V HA -0.107 4.014 4.120 0.000 0.000 0.300 60 V C 0.290 176.587 176.094 0.339 0.000 1.034 60 V CA 0.235 62.772 62.300 0.395 0.000 1.115 60 V CB 0.507 32.606 31.823 0.459 0.000 0.934 60 V HN 0.940 nan 8.190 nan 0.000 0.485 61 D N 2.893 123.450 120.400 0.262 0.000 2.347 61 D HA -0.272 4.368 4.640 0.000 0.000 0.189 61 D C 1.703 178.077 176.300 0.123 0.000 1.020 61 D CA 2.321 56.426 54.000 0.175 0.000 0.875 61 D CB -0.142 40.737 40.800 0.132 0.000 0.928 61 D HN 0.773 nan 8.370 nan 0.000 0.454 62 D N -0.685 119.788 120.400 0.122 0.000 2.126 62 D HA -0.156 4.485 4.640 0.000 0.000 0.190 62 D C 1.304 177.471 176.300 -0.220 0.000 1.001 62 D CA 0.949 54.901 54.000 -0.079 0.000 0.841 62 D CB -0.228 40.464 40.800 -0.181 0.000 0.949 62 D HN 0.276 nan 8.370 nan 0.000 0.446 63 F N 1.051 120.964 119.950 -0.062 0.000 2.676 63 F HA 0.165 4.693 4.527 0.001 0.000 0.300 63 F C 1.285 177.064 175.800 -0.035 0.000 1.160 63 F CA 0.010 57.907 58.000 -0.172 0.000 1.401 63 F CB -0.083 38.598 39.000 -0.533 0.000 1.037 63 F HN -0.318 nan 8.300 nan 0.000 0.522 64 K N -0.665 119.748 120.400 0.021 0.000 2.273 64 K HA 0.504 4.825 4.320 0.000 0.000 0.240 64 K C 1.376 177.920 176.600 -0.093 0.000 1.056 64 K CA 0.606 56.809 56.287 -0.140 0.000 0.910 64 K CB 0.165 32.614 32.500 -0.084 0.000 1.196 64 K HN 0.235 nan 8.250 nan 0.000 0.509 65 G N 0.393 109.103 108.800 -0.150 0.000 4.886 65 G HA2 -0.372 3.589 3.960 0.000 0.000 0.305 65 G HA3 -0.372 3.589 3.960 0.000 0.000 0.305 65 G C 0.871 175.673 174.900 -0.162 0.000 1.483 65 G CA 0.524 45.554 45.100 -0.116 0.000 1.029 65 G HN 0.601 nan 8.290 nan 0.000 0.746 66 R N 0.094 120.495 120.500 -0.166 0.000 2.223 66 R HA 0.391 4.731 4.340 0.000 0.000 0.198 66 R C 0.402 176.439 176.300 -0.438 0.000 0.984 66 R CA 0.311 56.224 56.100 -0.312 0.000 1.018 66 R CB 0.059 30.111 30.300 -0.414 0.000 0.945 66 R HN 0.286 nan 8.270 nan 0.000 0.479 67 F N 0.793 120.583 119.950 -0.266 0.000 2.404 67 F HA 0.501 5.028 4.527 -0.000 0.000 0.345 67 F C 0.245 175.750 175.800 -0.493 0.000 1.110 67 F CA -1.130 56.687 58.000 -0.305 0.000 1.130 67 F CB 1.480 40.355 39.000 -0.208 0.000 1.129 67 F HN -0.113 nan 8.300 nan 0.000 0.500 68 A N 4.300 126.995 122.820 -0.210 0.000 2.457 68 A HA 0.685 5.005 4.320 0.000 0.000 0.283 68 A C -1.252 176.358 177.584 0.044 0.000 1.166 68 A CA -0.539 51.397 52.037 -0.169 0.000 0.740 68 A CB 0.039 18.964 19.000 -0.125 0.000 1.181 68 A HN 0.440 nan 8.150 nan 0.000 0.446 69 F N 1.759 121.828 119.950 0.198 0.000 2.389 69 F HA 0.659 5.186 4.527 0.001 0.000 0.337 69 F C 1.227 177.090 175.800 0.104 0.000 1.112 69 F CA -0.303 57.744 58.000 0.079 0.000 1.192 69 F CB 1.314 40.349 39.000 0.059 0.000 1.185 69 F HN 0.694 nan 8.300 nan 0.000 0.552 70 S N 1.363 117.267 115.700 0.340 0.000 2.800 70 S HA 0.873 5.343 4.470 0.000 0.000 0.293 70 S C -1.425 173.371 174.600 0.327 0.000 1.209 70 S CA -0.991 57.368 58.200 0.265 0.000 0.884 70 S CB 2.117 65.433 63.200 0.193 0.000 1.244 70 S HN 0.584 nan 8.310 nan 0.000 0.540 71 L N 0.316 121.735 121.223 0.328 0.000 2.611 71 L HA 0.468 4.808 4.340 0.000 0.000 0.260 71 L C -1.502 175.552 176.870 0.305 0.000 0.924 71 L CA -0.084 54.936 54.840 0.299 0.000 0.901 71 L CB 2.231 44.401 42.059 0.184 0.000 1.369 71 L HN 1.024 nan 8.230 nan 0.000 0.415 72 E N 1.625 122.009 120.200 0.305 0.000 3.170 72 E HA 0.184 4.535 4.350 0.000 0.000 0.212 72 E C 0.251 176.952 176.600 0.168 0.000 1.143 72 E CA -0.137 56.411 56.400 0.247 0.000 1.139 72 E CB 0.674 30.575 29.700 0.333 0.000 1.346 72 E HN 0.704 nan 8.360 nan 0.000 0.432 73 T N -0.215 114.452 114.554 0.188 0.000 2.737 73 T HA -0.239 4.112 4.350 0.000 0.000 0.269 73 T C 1.894 176.671 174.700 0.129 0.000 1.040 73 T CA 1.725 63.956 62.100 0.218 0.000 1.142 73 T CB -0.167 68.803 68.868 0.170 0.000 0.861 73 T HN 0.428 nan 8.240 nan 0.000 0.456 74 S N 2.425 118.179 115.700 0.089 0.000 2.381 74 S HA -0.194 4.277 4.470 0.000 0.000 0.230 74 S C 2.229 176.844 174.600 0.025 0.000 1.052 74 S CA 1.246 59.479 58.200 0.054 0.000 1.068 74 S CB -0.637 62.594 63.200 0.052 0.000 0.918 74 S HN 0.661 nan 8.310 nan 0.000 0.448 75 A N -0.140 122.693 122.820 0.020 0.000 2.348 75 A HA 0.636 4.956 4.320 0.000 0.000 0.224 75 A C 0.985 178.492 177.584 -0.128 0.000 1.227 75 A CA 0.512 52.531 52.037 -0.031 0.000 0.885 75 A CB -0.271 18.730 19.000 0.001 0.000 0.933 75 A HN 0.736 nan 8.150 nan 0.000 0.506 76 S N -0.494 115.122 115.700 -0.139 0.000 3.797 76 S HA -0.133 4.338 4.470 0.000 0.000 0.374 76 S C -0.163 173.972 174.600 -0.775 0.000 0.970 76 S CA 0.950 58.851 58.200 -0.499 0.000 1.177 76 S CB -1.551 61.354 63.200 -0.492 0.000 0.891 76 S HN 0.776 nan 8.310 nan 0.000 0.491 77 T N 1.851 116.155 114.554 -0.417 0.000 3.109 77 T HA 0.655 5.005 4.350 0.000 0.000 0.311 77 T C -0.066 174.444 174.700 -0.318 0.000 1.011 77 T CA 0.198 62.033 62.100 -0.441 0.000 1.026 77 T CB 1.610 70.208 68.868 -0.450 0.000 1.047 77 T HN 0.772 nan 8.240 nan 0.000 0.448 78 A N 3.104 125.840 122.820 -0.140 0.000 2.304 78 A HA 0.855 5.176 4.320 0.000 0.000 0.271 78 A C -1.323 176.211 177.584 -0.083 0.000 1.091 78 A CA -0.238 51.840 52.037 0.069 0.000 0.812 78 A CB 0.375 19.506 19.000 0.218 0.000 1.056 78 A HN 0.795 nan 8.150 nan 0.000 0.489 79 Y N -0.741 119.741 120.300 0.303 0.000 2.534 79 Y HA 0.568 5.118 4.550 0.000 0.000 0.345 79 Y C -0.408 175.547 175.900 0.092 0.000 1.031 79 Y CA -0.659 57.570 58.100 0.216 0.000 1.022 79 Y CB 2.039 40.564 38.460 0.109 0.000 1.292 79 Y HN 0.667 nan 8.280 nan 0.000 0.459 80 L N 2.365 123.563 121.223 -0.042 0.000 2.365 80 L HA 0.684 5.025 4.340 0.000 0.000 0.273 80 L C -1.222 175.533 176.870 -0.191 0.000 1.000 80 L CA -0.494 54.096 54.840 -0.416 0.000 0.819 80 L CB 2.172 43.437 42.059 -1.324 0.000 1.284 80 L HN 0.900 nan 8.230 nan 0.000 0.418 81 E N 3.432 123.550 120.200 -0.137 0.000 2.367 81 E HA 0.687 5.037 4.350 0.000 0.000 0.273 81 E C -2.044 174.423 176.600 -0.221 0.000 0.903 81 E CA -0.650 55.661 56.400 -0.149 0.000 0.764 81 E CB 2.454 32.084 29.700 -0.116 0.000 1.252 81 E HN 0.412 nan 8.360 nan 0.000 0.446 82 L N 2.558 123.719 121.223 -0.104 0.000 2.591 82 L HA 0.469 4.810 4.340 0.000 0.000 0.257 82 L C -1.906 174.946 176.870 -0.030 0.000 0.935 82 L CA -0.392 54.404 54.840 -0.073 0.000 0.873 82 L CB 1.947 43.979 42.059 -0.044 0.000 1.397 82 L HN 0.671 nan 8.230 nan 0.000 0.414 83 K N 1.036 121.438 120.400 0.003 0.000 2.523 83 K HA 0.546 4.866 4.320 0.000 0.000 0.257 83 K C 0.083 176.714 176.600 0.052 0.000 0.932 83 K CA -0.882 55.416 56.287 0.017 0.000 0.812 83 K CB 1.227 33.730 32.500 0.006 0.000 1.326 83 K HN 0.222 nan 8.250 nan 0.000 0.433 84 N N 1.309 120.038 118.700 0.048 0.000 2.187 84 N HA -0.238 4.502 4.740 0.000 0.000 0.194 84 N C 0.492 176.056 175.510 0.090 0.000 1.002 84 N CA 1.887 54.976 53.050 0.066 0.000 0.882 84 N CB -0.116 38.397 38.487 0.044 0.000 1.003 84 N HN 0.682 nan 8.380 nan 0.000 0.443 85 E N -0.203 120.050 120.200 0.089 0.000 2.409 85 E HA -0.064 4.286 4.350 0.000 0.000 0.198 85 E C 0.241 176.939 176.600 0.163 0.000 1.024 85 E CA 0.609 57.074 56.400 0.108 0.000 0.861 85 E CB 0.061 29.815 29.700 0.090 0.000 0.788 85 E HN 0.401 nan 8.360 nan 0.000 0.521 86 D N 0.261 120.778 120.400 0.195 0.000 2.319 86 D HA -0.006 4.634 4.640 0.000 0.000 0.230 86 D C -0.241 176.236 176.300 0.295 0.000 1.094 86 D CA 0.327 54.514 54.000 0.311 0.000 0.856 86 D CB 0.172 41.156 40.800 0.307 0.000 0.915 86 D HN -0.027 nan 8.370 nan 0.000 0.517 87 T N 1.369 116.036 114.554 0.187 0.000 2.752 87 T HA 0.506 4.857 4.350 0.000 0.000 0.295 87 T C 0.280 175.018 174.700 0.064 0.000 0.923 87 T CA -0.084 62.096 62.100 0.135 0.000 1.112 87 T CB 1.021 69.962 68.868 0.122 0.000 0.884 87 T HN 0.191 nan 8.240 nan 0.000 0.525 88 A N 3.400 126.191 122.820 -0.049 0.000 2.428 88 A HA 0.690 5.010 4.320 0.000 0.000 0.304 88 A C -0.784 176.589 177.584 -0.353 0.000 1.085 88 A CA -0.966 50.955 52.037 -0.193 0.000 0.605 88 A CB 0.740 19.578 19.000 -0.269 0.000 1.393 88 A HN 0.517 nan 8.150 nan 0.000 0.541 89 T N 1.159 115.482 114.554 -0.384 0.000 2.786 89 T HA 0.599 4.949 4.350 0.000 0.000 0.283 89 T C -1.544 172.859 174.700 -0.494 0.000 0.992 89 T CA 0.202 62.051 62.100 -0.417 0.000 0.954 89 T CB 0.258 68.890 68.868 -0.393 0.000 0.934 89 T HN 0.344 nan 8.240 nan 0.000 0.440 90 Y N 2.763 123.067 120.300 0.006 0.000 2.350 90 Y HA 0.522 5.072 4.550 0.000 0.000 0.340 90 Y C -0.127 175.846 175.900 0.122 0.000 1.006 90 Y CA -1.184 57.032 58.100 0.194 0.000 1.166 90 Y CB 0.292 38.931 38.460 0.298 0.000 1.168 90 Y HN 0.522 nan 8.280 nan 0.000 0.502 91 F N 2.358 122.496 119.950 0.314 0.000 2.458 91 F HA 0.595 5.122 4.527 0.000 0.000 0.330 91 F C 0.190 175.880 175.800 -0.182 0.000 1.082 91 F CA -1.234 56.853 58.000 0.144 0.000 0.995 91 F CB 1.064 40.227 39.000 0.271 0.000 1.170 91 F HN 0.504 nan 8.300 nan 0.000 0.478 92 c N 0.279 118.682 118.600 -0.328 0.000 2.454 92 c HA 0.936 5.506 4.570 0.000 0.000 0.336 92 c C -0.226 173.505 174.090 -0.598 0.000 1.189 92 c CA -0.603 55.160 56.329 -0.943 0.000 1.877 92 c CB 1.107 42.865 42.510 -1.252 0.000 2.348 92 c HN 0.926 nan 8.230 nan 0.000 0.508 93 T N 0.882 114.986 114.554 -0.749 0.000 3.097 93 T HA 0.375 4.725 4.350 0.000 0.000 0.332 93 T C -0.852 173.497 174.700 -0.584 0.000 1.269 93 T CA -0.418 61.236 62.100 -0.744 0.000 1.076 93 T CB 0.982 69.048 68.868 -1.338 0.000 1.209 93 T HN 0.966 nan 8.240 nan 0.000 0.474 94 R N 2.746 122.995 120.500 -0.419 0.000 2.498 94 R HA 0.357 4.698 4.340 0.000 0.000 0.334 94 R C 0.666 176.872 176.300 -0.157 0.000 1.106 94 R CA 0.136 56.058 56.100 -0.297 0.000 0.995 94 R CB -0.481 29.539 30.300 -0.467 0.000 0.989 94 R HN 0.671 nan 8.270 nan 0.000 0.455 95 G N 3.909 112.671 108.800 -0.064 0.000 2.358 95 G HA2 -0.037 3.923 3.960 0.000 0.000 0.273 95 G HA3 -0.037 3.923 3.960 0.000 0.000 0.273 95 G C -0.522 174.369 174.900 -0.014 0.000 1.215 95 G CA -0.506 44.660 45.100 0.110 0.000 0.910 95 G HN 0.742 nan 8.290 nan 0.000 0.467 96 D N 1.768 122.175 120.400 0.012 0.000 2.304 96 D HA 0.095 4.736 4.640 0.000 0.000 0.247 96 D C 0.048 176.237 176.300 -0.185 0.000 1.089 96 D CA -0.433 53.544 54.000 -0.038 0.000 0.910 96 D CB 0.998 41.834 40.800 0.061 0.000 1.199 96 D HN 0.352 nan 8.370 nan 0.000 0.426 97 Y N 1.794 122.089 120.300 -0.008 0.000 2.448 97 Y HA -0.021 4.529 4.550 0.000 0.000 0.289 97 Y C 1.980 177.857 175.900 -0.038 0.000 1.114 97 Y CA 0.062 58.151 58.100 -0.019 0.000 1.235 97 Y CB -0.147 38.306 38.460 -0.011 0.000 1.045 97 Y HN 0.231 nan 8.280 nan 0.000 0.554 98 V N 0.162 120.133 119.914 0.096 0.000 2.232 98 V HA -0.235 3.886 4.120 0.000 0.000 0.239 98 V C 1.674 177.768 176.094 -0.001 0.000 1.040 98 V CA 2.132 64.456 62.300 0.040 0.000 0.996 98 V CB -0.589 31.248 31.823 0.024 0.000 0.638 98 V HN 0.330 nan 8.190 nan 0.000 0.453 99 N N -1.480 117.207 118.700 -0.021 0.000 2.242 99 N HA 0.063 4.803 4.740 0.000 0.000 0.198 99 N C -0.487 174.955 175.510 -0.115 0.000 1.042 99 N CA 0.650 53.664 53.050 -0.059 0.000 0.964 99 N CB 0.062 38.518 38.487 -0.050 0.000 1.156 99 N HN 0.255 nan 8.380 nan 0.000 0.503 100 F N 0.916 120.805 119.950 -0.102 0.000 2.366 100 F HA 0.247 4.775 4.527 0.000 0.000 0.366 100 F C 0.082 175.815 175.800 -0.112 0.000 1.096 100 F CA -1.356 56.495 58.000 -0.248 0.000 1.060 100 F CB 1.134 39.840 39.000 -0.490 0.000 1.282 100 F HN 0.255 nan 8.300 nan 0.000 0.450 101 D N 0.350 120.760 120.400 0.018 0.000 2.324 101 D HA 0.049 4.689 4.640 0.000 0.000 0.212 101 D C 0.265 176.597 176.300 0.053 0.000 0.984 101 D CA 0.613 54.639 54.000 0.043 0.000 0.885 101 D CB 0.164 40.943 40.800 -0.034 0.000 0.996 101 D HN 0.152 nan 8.370 nan 0.000 0.505 102 V N 1.156 121.019 119.914 -0.085 0.000 2.370 102 V HA 0.322 4.442 4.120 0.000 0.000 0.283 102 V C -1.085 174.984 176.094 -0.041 0.000 1.023 102 V CA -0.788 61.479 62.300 -0.054 0.000 0.857 102 V CB 1.337 33.031 31.823 -0.215 0.000 0.985 102 V HN 0.064 nan 8.190 nan 0.000 0.443 103 W N 2.659 123.911 121.300 -0.079 0.000 2.606 103 W HA 0.715 5.375 4.660 0.000 0.000 0.332 103 W C 0.733 177.240 176.519 -0.019 0.000 1.052 103 W CA -0.404 56.903 57.345 -0.063 0.000 1.223 103 W CB 1.529 30.951 29.460 -0.063 0.000 1.383 103 W HN 0.739 nan 8.180 nan 0.000 0.524 104 G N 0.497 109.419 108.800 0.204 0.000 2.616 104 G HA2 0.420 4.380 3.960 0.000 0.000 0.268 104 G HA3 0.420 4.380 3.960 0.000 0.000 0.268 104 G C 0.594 175.649 174.900 0.259 0.000 1.213 104 G CA -0.061 45.126 45.100 0.145 0.000 0.926 104 G HN 0.705 nan 8.290 nan 0.000 0.523 105 A N -1.039 121.870 122.820 0.147 0.000 2.169 105 A HA 0.539 4.859 4.320 0.000 0.000 0.212 105 A C 1.446 179.060 177.584 0.050 0.000 1.153 105 A CA 1.365 53.482 52.037 0.133 0.000 0.756 105 A CB -0.815 18.221 19.000 0.060 0.000 0.813 105 A HN 2.551 nan 8.150 nan 0.000 0.471 106 G N -2.072 106.702 108.800 -0.044 0.000 2.719 106 G HA2 0.104 4.065 3.960 0.000 0.000 0.686 106 G HA3 0.104 4.065 3.960 0.000 0.000 0.686 106 G C -0.508 174.259 174.900 -0.222 0.000 1.201 106 G CA -0.353 44.478 45.100 -0.448 0.000 0.768 106 G HN 0.686 nan 8.290 nan 0.000 0.629 107 T N 2.194 116.664 114.554 -0.141 0.000 2.864 107 T HA 0.579 4.929 4.350 0.000 0.000 0.299 107 T C 0.369 175.068 174.700 -0.003 0.000 1.011 107 T CA -0.189 61.916 62.100 0.008 0.000 0.975 107 T CB 1.398 70.355 68.868 0.148 0.000 0.962 107 T HN 0.797 nan 8.240 nan 0.000 0.448 108 T N 3.345 117.876 114.554 -0.039 0.000 2.799 108 T HA 0.323 4.673 4.350 0.000 0.000 0.296 108 T C 0.269 175.002 174.700 0.055 0.000 0.947 108 T CA -0.219 61.860 62.100 -0.034 0.000 1.141 108 T CB 0.329 69.170 68.868 -0.045 0.000 0.891 108 T HN 0.309 nan 8.240 nan 0.000 0.533 109 V N 4.671 124.646 119.914 0.102 0.000 2.417 109 V HA 0.375 4.495 4.120 0.000 0.000 0.291 109 V C 0.367 176.542 176.094 0.134 0.000 1.024 109 V CA -0.723 61.679 62.300 0.170 0.000 0.861 109 V CB 1.899 33.918 31.823 0.326 0.000 0.985 109 V HN 0.936 nan 8.190 nan 0.000 0.436 110 T N 4.641 119.268 114.554 0.122 0.000 2.758 110 T HA 0.525 4.875 4.350 0.000 0.000 0.285 110 T C -0.543 174.252 174.700 0.159 0.000 0.981 110 T CA -0.329 61.852 62.100 0.134 0.000 0.965 110 T CB 1.503 70.446 68.868 0.126 0.000 0.927 110 T HN 0.555 nan 8.240 nan 0.000 0.448 111 V N 2.890 122.899 119.914 0.158 0.000 2.482 111 V HA 0.844 4.964 4.120 0.000 0.000 0.295 111 V C -0.685 175.485 176.094 0.128 0.000 1.026 111 V CA -0.136 62.247 62.300 0.139 0.000 0.856 111 V CB 1.566 33.451 31.823 0.104 0.000 1.001 111 V HN 0.872 nan 8.190 nan 0.000 0.424 112 S N 3.756 119.537 115.700 0.134 0.000 2.661 112 S HA 0.742 5.212 4.470 0.000 0.000 0.285 112 S C 0.306 174.866 174.600 -0.067 0.000 1.138 112 S CA 0.101 58.335 58.200 0.056 0.000 0.855 112 S CB 2.348 65.663 63.200 0.192 0.000 1.136 112 S HN 1.336 nan 8.310 nan 0.000 0.484 113 S N 0.774 116.366 115.700 -0.180 0.000 2.855 113 S HA 0.554 5.025 4.470 0.000 0.000 0.249 113 S C 0.355 174.751 174.600 -0.341 0.000 1.033 113 S CA -0.144 57.936 58.200 -0.201 0.000 1.038 113 S CB 0.234 63.361 63.200 -0.121 0.000 0.960 113 S HN 0.969 nan 8.310 nan 0.000 0.548 114 A N 2.149 124.571 122.820 -0.663 0.000 2.466 114 A HA 0.505 4.825 4.320 0.000 0.000 0.238 114 A C 0.543 177.762 177.584 -0.608 0.000 1.074 114 A CA 0.051 51.622 52.037 -0.776 0.000 0.774 114 A CB 0.339 18.524 19.000 -1.359 0.000 1.015 114 A HN 0.230 nan 8.150 nan 0.000 0.498 115 K N 0.058 120.281 120.400 -0.295 0.000 2.132 115 K HA 0.416 4.736 4.320 0.000 0.000 0.241 115 K C -0.084 176.546 176.600 0.050 0.000 1.000 115 K CA -0.234 55.995 56.287 -0.096 0.000 0.911 115 K CB 1.134 33.605 32.500 -0.049 0.000 1.093 115 K HN 0.730 nan 8.250 nan 0.000 0.460 116 T N 1.561 116.227 114.554 0.186 0.000 2.916 116 T HA 0.165 4.516 4.350 0.000 0.000 0.303 116 T C -0.263 174.568 174.700 0.217 0.000 1.025 116 T CA 0.314 62.595 62.100 0.302 0.000 1.142 116 T CB 0.342 69.354 68.868 0.241 0.000 0.947 116 T HN 0.393 nan 8.240 nan 0.000 0.544 117 T N 5.524 120.242 114.554 0.274 0.000 2.991 117 T HA 0.426 4.776 4.350 0.000 0.000 0.303 117 T C -2.654 172.149 174.700 0.172 0.000 1.015 117 T CA -1.124 61.080 62.100 0.174 0.000 1.007 117 T CB 1.998 70.942 68.868 0.128 0.000 1.034 117 T HN 0.359 nan 8.240 nan 0.000 0.446 118 P HA 0.300 nan 4.420 nan 0.000 0.275 118 P C -2.716 174.571 177.300 -0.023 0.000 1.228 118 P CA -1.490 61.653 63.100 0.072 0.000 0.786 118 P CB 0.082 31.837 31.700 0.092 0.000 0.927 119 P HA 0.140 nan 4.420 nan 0.000 0.281 119 P C -0.515 176.712 177.300 -0.121 0.000 1.249 119 P CA -0.249 62.795 63.100 -0.092 0.000 0.810 119 P CB 0.663 32.235 31.700 -0.214 0.000 1.008 120 S N 0.682 116.287 115.700 -0.158 0.000 2.489 120 S HA 0.288 4.759 4.470 0.000 0.000 0.277 120 S C 0.153 174.444 174.600 -0.515 0.000 1.230 120 S CA -0.627 57.375 58.200 -0.330 0.000 1.053 120 S CB 0.613 63.583 63.200 -0.384 0.000 0.955 120 S HN 0.463 nan 8.310 nan 0.000 0.488 121 V N 5.373 125.001 119.914 -0.476 0.000 2.304 121 V HA 0.516 4.636 4.120 0.000 0.000 0.278 121 V C -1.523 174.342 176.094 -0.381 0.000 1.018 121 V CA -0.630 61.432 62.300 -0.395 0.000 0.814 121 V CB -0.306 31.381 31.823 -0.226 0.000 1.021 121 V HN 0.724 nan 8.190 nan 0.000 0.440 122 Y N 7.787 128.088 120.300 0.002 0.000 2.336 122 Y HA 0.594 5.145 4.550 0.000 0.000 0.331 122 Y C -1.817 174.092 175.900 0.014 0.000 1.211 122 Y CA -2.435 55.670 58.100 0.009 0.000 1.346 122 Y CB 0.531 39.001 38.460 0.018 0.000 1.271 122 Y HN 0.482 nan 8.280 nan 0.000 0.538 123 P HA 0.353 nan 4.420 nan 0.000 0.290 123 P C -1.268 176.111 177.300 0.132 0.000 1.275 123 P CA -0.431 62.746 63.100 0.127 0.000 0.841 123 P CB 1.716 33.473 31.700 0.095 0.000 1.042 124 L N 1.982 123.285 121.223 0.134 0.000 2.316 124 L HA 0.678 5.018 4.340 0.000 0.000 0.280 124 L C 0.265 177.192 176.870 0.095 0.000 1.006 124 L CA -0.696 54.208 54.840 0.106 0.000 0.836 124 L CB 1.550 43.675 42.059 0.110 0.000 1.221 124 L HN 0.393 nan 8.230 nan 0.000 0.418 125 A N 5.185 128.046 122.820 0.068 0.000 2.355 125 A HA 0.917 5.238 4.320 0.000 0.000 0.324 125 A C -2.608 174.998 177.584 0.036 0.000 1.117 125 A CA -1.636 50.434 52.037 0.056 0.000 0.785 125 A CB 1.214 20.244 19.000 0.051 0.000 1.254 125 A HN 0.398 nan 8.150 nan 0.000 0.453 126 P HA 0.208 nan 4.420 nan 0.000 0.276 126 P C 0.330 177.638 177.300 0.014 0.000 1.253 126 P CA 0.336 63.446 63.100 0.017 0.000 0.766 126 P CB 0.828 32.534 31.700 0.011 0.000 0.845 127 G N 2.379 111.186 108.800 0.012 0.000 2.588 127 G HA2 0.129 4.089 3.960 0.000 0.000 0.297 127 G HA3 0.129 4.089 3.960 0.000 0.000 0.297 127 G C 0.863 175.767 174.900 0.006 0.000 0.874 127 G CA 0.105 45.210 45.100 0.008 0.000 1.607 127 G HN 0.641 nan 8.290 nan 0.000 0.486 128 S N 0.702 116.406 115.700 0.007 0.000 2.916 128 S HA -0.316 4.154 4.470 0.000 0.000 0.306 128 S C 1.472 176.075 174.600 0.004 0.000 1.312 128 S CA 1.192 59.395 58.200 0.005 0.000 1.131 128 S CB -1.114 62.088 63.200 0.004 0.000 1.312 128 S HN 1.900 nan 8.310 nan 0.000 0.734 129 A N 0.943 123.765 122.820 0.004 0.000 2.545 129 A HA 0.648 4.968 4.320 0.000 0.000 0.297 129 A C 0.779 178.364 177.584 0.002 0.000 1.340 129 A CA 0.534 52.573 52.037 0.003 0.000 1.016 129 A CB -0.455 18.546 19.000 0.003 0.000 1.122 129 A HN 1.187 nan 8.150 nan 0.000 0.537 134 T N 2.227 116.779 114.554 -0.002 0.000 2.639 134 T HA -0.024 4.326 4.350 0.000 0.000 0.261 134 T C 0.828 175.527 174.700 -0.002 0.000 1.053 134 T CA 2.259 64.359 62.100 -0.001 0.000 1.158 134 T CB -0.098 68.770 68.868 0.000 0.000 0.863 134 T HN 0.571 nan 8.240 nan 0.000 0.413 135 N N -0.579 118.118 118.700 -0.004 0.000 3.046 135 N HA 0.163 4.903 4.740 0.000 0.000 0.240 135 N C 1.255 176.761 175.510 -0.007 0.000 1.017 135 N CA 0.824 53.871 53.050 -0.005 0.000 1.126 135 N CB 0.726 39.211 38.487 -0.004 0.000 1.642 135 N HN 0.359 nan 8.380 nan 0.000 0.548 136 S N -2.066 113.628 115.700 -0.010 0.000 2.184 136 S HA 0.238 4.708 4.470 0.000 0.000 0.253 136 S C -0.394 174.195 174.600 -0.018 0.000 0.950 136 S CA -0.430 57.763 58.200 -0.012 0.000 1.541 136 S CB 0.731 63.924 63.200 -0.011 0.000 1.172 136 S HN -0.065 nan 8.310 nan 0.000 0.577 137 M N 2.570 122.156 119.600 -0.022 0.000 2.409 137 M HA 0.750 5.230 4.480 0.000 0.000 0.329 137 M C -0.173 176.107 176.300 -0.032 0.000 1.180 137 M CA -0.980 54.300 55.300 -0.033 0.000 1.053 137 M CB 1.284 33.860 32.600 -0.040 0.000 1.586 137 M HN 0.145 nan 8.290 nan 0.000 0.461 138 V N 1.221 121.109 119.914 -0.042 0.000 2.864 138 V HA 0.810 4.930 4.120 0.000 0.000 0.314 138 V C -0.963 175.095 176.094 -0.060 0.000 1.073 138 V CA -0.093 62.184 62.300 -0.037 0.000 0.956 138 V CB 2.383 34.190 31.823 -0.027 0.000 1.023 138 V HN 0.970 nan 8.190 nan 0.000 0.435 139 T N 7.357 121.880 114.554 -0.052 0.000 2.881 139 T HA 0.633 4.984 4.350 0.000 0.000 0.291 139 T C -1.043 173.628 174.700 -0.049 0.000 0.990 139 T CA -0.358 61.697 62.100 -0.075 0.000 0.976 139 T CB 1.115 69.953 68.868 -0.050 0.000 0.970 139 T HN 0.499 nan 8.240 nan 0.000 0.438 140 L N 1.744 122.918 121.223 -0.081 0.000 2.341 140 L HA 1.039 5.379 4.340 0.000 0.000 0.267 140 L C 0.805 177.716 176.870 0.069 0.000 1.022 140 L CA -0.740 54.105 54.840 0.008 0.000 0.844 140 L CB 0.865 42.951 42.059 0.044 0.000 1.436 140 L HN 0.880 nan 8.230 nan 0.000 0.483 141 G N -1.386 107.565 108.800 0.252 0.000 2.547 141 G HA2 0.463 4.424 3.960 0.000 0.000 0.291 141 G HA3 0.463 4.424 3.960 0.000 0.000 0.291 141 G C -2.196 172.921 174.900 0.362 0.000 1.471 141 G CA -0.397 44.938 45.100 0.391 0.000 0.798 141 G HN 0.591 nan 8.290 nan 0.000 0.504 142 c N 0.660 119.443 118.600 0.305 0.000 2.382 142 c HA 0.751 5.321 4.570 0.000 0.000 0.327 142 c C 0.199 174.357 174.090 0.112 0.000 1.250 142 c CA -0.528 55.868 56.329 0.112 0.000 1.707 142 c CB 0.644 43.103 42.510 -0.084 0.000 2.272 142 c HN 0.680 nan 8.230 nan 0.000 0.506 143 L N 5.207 126.495 121.223 0.107 0.000 2.277 143 L HA 0.482 4.822 4.340 0.000 0.000 0.284 143 L C -0.730 176.167 176.870 0.045 0.000 1.028 143 L CA -0.194 54.722 54.840 0.126 0.000 0.835 143 L CB 0.949 43.139 42.059 0.218 0.000 1.215 143 L HN 0.479 nan 8.230 nan 0.000 0.425 144 V N 5.571 125.505 119.914 0.033 0.000 2.339 144 V HA 0.241 4.361 4.120 0.000 0.000 0.261 144 V C 0.043 176.190 176.094 0.088 0.000 1.058 144 V CA -0.384 61.898 62.300 -0.029 0.000 0.897 144 V CB 0.705 32.485 31.823 -0.073 0.000 1.052 144 V HN 0.746 nan 8.190 nan 0.000 0.480 145 K N 2.744 123.177 120.400 0.055 0.000 2.426 145 K HA 0.851 5.171 4.320 0.000 0.000 0.251 145 K C 0.216 176.896 176.600 0.134 0.000 0.941 145 K CA -0.249 56.132 56.287 0.156 0.000 0.808 145 K CB 2.169 34.770 32.500 0.169 0.000 1.265 145 K HN 0.755 nan 8.250 nan 0.000 0.432 146 G N 1.315 110.208 108.800 0.154 0.000 2.215 146 G HA2 -0.183 3.777 3.960 0.000 0.000 0.198 146 G HA3 -0.183 3.777 3.960 0.000 0.000 0.198 146 G C -0.926 174.037 174.900 0.105 0.000 1.047 146 G CA 0.298 45.449 45.100 0.085 0.000 0.747 146 G HN 0.850 nan 8.290 nan 0.000 0.495 147 Y N -1.523 118.775 120.300 -0.003 0.000 2.509 147 Y HA 0.895 5.446 4.550 0.001 0.000 0.341 147 Y C -0.728 175.256 175.900 0.139 0.000 1.038 147 Y CA -3.387 54.690 58.100 -0.038 0.000 1.089 147 Y CB 1.625 39.933 38.460 -0.253 0.000 1.241 147 Y HN 0.512 nan 8.280 nan 0.000 0.468 148 F N 4.343 124.345 119.950 0.088 0.000 2.615 148 F HA 0.705 5.232 4.527 0.001 0.000 0.312 148 F C -3.127 172.886 175.800 0.355 0.000 1.119 148 F CA -2.303 55.793 58.000 0.159 0.000 0.979 148 F CB 2.539 41.523 39.000 -0.027 0.000 1.266 148 F HN 0.479 nan 8.300 nan 0.000 0.444 149 P HA 0.242 nan 4.420 nan 0.000 0.284 149 P C -0.986 176.385 177.300 0.117 0.000 1.287 149 P CA -0.334 62.441 63.100 -0.542 0.000 0.824 149 P CB 1.458 32.738 31.700 -0.701 0.000 1.180 150 E N 0.619 120.821 120.200 0.003 0.000 2.442 150 E HA 0.079 4.429 4.350 0.000 0.000 0.260 150 E C -1.602 175.026 176.600 0.048 0.000 1.148 150 E CA -0.728 55.718 56.400 0.077 0.000 0.976 150 E CB -0.442 29.146 29.700 -0.187 0.000 0.967 150 E HN 0.465 nan 8.360 nan 0.000 0.454 151 P HA 0.252 nan 4.420 nan 0.000 0.280 151 P C -0.853 176.512 177.300 0.109 0.000 1.272 151 P CA -0.437 62.701 63.100 0.064 0.000 0.819 151 P CB 1.090 32.789 31.700 -0.002 0.000 1.122 152 V N 0.609 120.525 119.914 0.003 0.000 2.623 152 V HA 0.255 4.376 4.120 0.000 0.000 0.304 152 V C 0.005 176.047 176.094 -0.087 0.000 1.054 152 V CA -0.321 61.906 62.300 -0.121 0.000 0.882 152 V CB 2.065 33.607 31.823 -0.468 0.000 1.002 152 V HN 0.605 nan 8.190 nan 0.000 0.424 153 T N 4.737 119.246 114.554 -0.075 0.000 2.882 153 T HA 0.698 5.048 4.350 0.000 0.000 0.287 153 T C -0.151 174.498 174.700 -0.086 0.000 0.992 153 T CA -0.237 61.827 62.100 -0.061 0.000 1.076 153 T CB 1.661 70.499 68.868 -0.050 0.000 0.961 153 T HN 0.383 nan 8.240 nan 0.000 0.490 163 S N -0.155 115.564 115.700 0.031 0.000 3.608 163 S HA -0.078 4.392 4.470 0.000 0.000 0.382 163 S C 1.343 175.960 174.600 0.029 0.000 0.945 163 S CA 1.453 59.660 58.200 0.013 0.000 1.256 163 S CB -1.607 61.596 63.200 0.005 0.000 0.913 163 S HN 1.117 nan 8.310 nan 0.000 0.518 164 G N -0.252 108.578 108.800 0.049 0.000 2.253 164 G HA2 -0.352 3.608 3.960 0.000 0.000 0.251 164 G HA3 -0.352 3.608 3.960 0.000 0.000 0.251 164 G C 0.750 175.686 174.900 0.059 0.000 0.998 164 G CA 0.470 45.600 45.100 0.052 0.000 0.621 164 G HN 1.105 nan 8.290 nan 0.000 0.524 165 S N 0.121 115.858 115.700 0.062 0.000 2.603 165 S HA 0.432 4.903 4.470 0.000 0.000 0.220 165 S C 0.595 175.227 174.600 0.052 0.000 0.967 165 S CA 0.320 58.549 58.200 0.049 0.000 0.920 165 S CB 0.051 63.275 63.200 0.040 0.000 0.773 165 S HN 0.468 nan 8.310 nan 0.000 0.529 166 L N 1.125 122.397 121.223 0.082 0.000 2.372 166 L HA 0.426 4.766 4.340 0.000 0.000 0.274 166 L C 0.143 177.043 176.870 0.050 0.000 0.988 166 L CA -0.294 54.570 54.840 0.039 0.000 0.833 166 L CB 1.980 44.056 42.059 0.029 0.000 1.236 166 L HN 0.096 nan 8.230 nan 0.000 0.410 167 S N -0.609 115.095 115.700 0.007 0.000 3.624 167 S HA 0.048 4.519 4.470 0.000 0.000 0.244 167 S C 0.548 175.133 174.600 -0.026 0.000 1.115 167 S CA -0.063 58.146 58.200 0.014 0.000 0.820 167 S CB 0.320 63.534 63.200 0.023 0.000 0.964 167 S HN 0.610 nan 8.310 nan 0.000 0.508 168 S N 1.745 117.425 115.700 -0.033 0.000 2.558 168 S HA 0.528 4.999 4.470 0.000 0.000 0.288 168 S C 0.748 175.285 174.600 -0.105 0.000 1.318 168 S CA 0.296 58.467 58.200 -0.048 0.000 1.056 168 S CB -0.098 63.081 63.200 -0.036 0.000 0.853 168 S HN 1.718 nan 8.310 nan 0.000 0.505 172 H N 1.237 120.309 119.070 0.004 0.000 2.823 172 H HA 0.614 5.170 4.556 0.001 0.000 0.332 172 H C -0.583 174.713 175.328 -0.054 0.000 0.980 172 H CA -0.525 55.467 56.048 -0.093 0.000 1.286 172 H CB 1.981 31.662 29.762 -0.136 0.000 1.541 172 H HN 0.625 nan 8.280 nan 0.000 0.521 173 T N 3.637 118.203 114.554 0.020 0.000 2.867 173 T HA 0.301 4.651 4.350 0.000 0.000 0.282 173 T C -0.369 174.284 174.700 -0.078 0.000 1.000 173 T CA -0.533 61.633 62.100 0.110 0.000 1.042 173 T CB 0.675 69.617 68.868 0.123 0.000 0.973 173 T HN 0.189 nan 8.240 nan 0.000 0.465 174 F N 2.329 122.343 119.950 0.106 0.000 2.422 174 F HA 0.431 4.958 4.527 0.000 0.000 0.333 174 F C -1.944 173.897 175.800 0.068 0.000 1.095 174 F CA -2.548 55.499 58.000 0.078 0.000 1.038 174 F CB 0.610 39.659 39.000 0.081 0.000 1.156 174 F HN 0.309 nan 8.300 nan 0.000 0.483 175 P HA 0.103 nan 4.420 nan 0.000 0.264 175 P C -0.725 176.654 177.300 0.131 0.000 1.193 175 P CA 0.009 63.177 63.100 0.114 0.000 0.763 175 P CB 0.456 32.196 31.700 0.068 0.000 0.810 176 A N 3.386 126.264 122.820 0.097 0.000 2.555 176 A HA 0.260 4.581 4.320 0.000 0.000 0.233 176 A C 0.009 177.657 177.584 0.107 0.000 1.060 176 A CA 0.442 52.542 52.037 0.106 0.000 0.759 176 A CB -0.059 18.929 19.000 -0.019 0.000 0.995 176 A HN 0.394 nan 8.150 nan 0.000 0.506 177 V N 2.898 122.916 119.914 0.172 0.000 2.841 177 V HA 0.337 4.457 4.120 0.000 0.000 0.310 177 V C 0.102 176.328 176.094 0.219 0.000 1.090 177 V CA -0.610 61.792 62.300 0.169 0.000 0.930 177 V CB 1.740 33.635 31.823 0.119 0.000 1.014 177 V HN 0.858 nan 8.190 nan 0.000 0.425 178 L N 2.836 124.174 121.223 0.192 0.000 2.473 178 L HA 0.393 4.733 4.340 0.000 0.000 0.268 178 L C 0.356 177.237 176.870 0.019 0.000 1.215 178 L CA 0.517 55.394 54.840 0.062 0.000 0.823 178 L CB 0.342 42.425 42.059 0.041 0.000 1.099 178 L HN 0.651 nan 8.230 nan 0.000 0.483 179 Q N 2.346 122.124 119.800 -0.037 0.000 3.402 179 Q HA 0.194 4.535 4.340 0.000 0.000 0.196 179 Q C -0.834 175.137 176.000 -0.048 0.000 0.825 179 Q CA 0.035 55.827 55.803 -0.018 0.000 0.814 179 Q CB 1.407 30.148 28.738 0.006 0.000 1.454 179 Q HN 0.919 nan 8.270 nan 0.000 0.460 184 L N 0.194 121.234 121.223 -0.306 0.000 2.286 184 L HA 0.595 4.936 4.340 0.000 0.000 0.265 184 L C -0.760 175.804 176.870 -0.511 0.000 1.012 184 L CA -1.092 53.510 54.840 -0.396 0.000 0.818 184 L CB 0.956 42.905 42.059 -0.184 0.000 1.337 184 L HN -0.190 nan 8.230 nan 0.000 0.438 185 Y N -0.694 119.389 120.300 -0.361 0.000 2.419 185 Y HA 0.529 5.079 4.550 0.001 0.000 0.328 185 Y C 0.180 175.906 175.900 -0.290 0.000 1.162 185 Y CA -0.792 57.012 58.100 -0.493 0.000 1.174 185 Y CB 1.941 39.769 38.460 -1.053 0.000 1.228 185 Y HN 0.346 nan 8.280 nan 0.000 0.473 186 T N 3.878 118.512 114.554 0.133 0.000 2.886 186 T HA 0.665 5.015 4.350 0.000 0.000 0.292 186 T C -1.283 173.577 174.700 0.267 0.000 1.012 186 T CA -0.634 61.597 62.100 0.218 0.000 0.982 186 T CB 1.380 70.331 68.868 0.138 0.000 1.018 186 T HN 0.588 nan 8.240 nan 0.000 0.451 187 L N 1.584 122.975 121.223 0.281 0.000 2.397 187 L HA 0.918 5.259 4.340 0.000 0.000 0.251 187 L C -1.485 175.500 176.870 0.190 0.000 1.064 187 L CA -0.475 54.509 54.840 0.240 0.000 0.859 187 L CB 2.261 44.472 42.059 0.254 0.000 1.468 187 L HN 0.745 nan 8.230 nan 0.000 0.411 188 S N 0.731 116.564 115.700 0.223 0.000 2.584 188 S HA 0.448 4.918 4.470 0.000 0.000 0.280 188 S C -1.159 173.651 174.600 0.350 0.000 1.162 188 S CA -0.614 57.716 58.200 0.217 0.000 0.951 188 S CB 1.475 64.754 63.200 0.130 0.000 1.108 188 S HN 0.675 nan 8.310 nan 0.000 0.464 189 S N 1.473 117.382 115.700 0.349 0.000 2.718 189 S HA 0.903 5.373 4.470 0.000 0.000 0.300 189 S C -0.461 174.432 174.600 0.488 0.000 1.117 189 S CA -0.354 58.126 58.200 0.466 0.000 1.002 189 S CB 1.206 64.711 63.200 0.508 0.000 1.092 189 S HN 1.138 nan 8.310 nan 0.000 0.542 190 S N 1.246 117.169 115.700 0.371 0.000 2.548 190 S HA 0.690 5.160 4.470 0.000 0.000 0.276 190 S C -1.314 173.118 174.600 -0.281 0.000 1.129 190 S CA -0.640 57.634 58.200 0.122 0.000 0.931 190 S CB 1.358 64.657 63.200 0.165 0.000 1.068 190 S HN 0.659 nan 8.310 nan 0.000 0.480 191 V N 2.509 122.001 119.914 -0.702 0.000 2.680 191 V HA 0.784 4.904 4.120 0.000 0.000 0.309 191 V C -0.745 175.054 176.094 -0.493 0.000 1.052 191 V CA -0.118 61.660 62.300 -0.870 0.000 0.908 191 V CB 2.323 33.201 31.823 -1.575 0.000 1.001 191 V HN 1.100 nan 8.190 nan 0.000 0.431 192 T N 5.791 120.120 114.554 -0.376 0.000 2.864 192 T HA 0.527 4.878 4.350 0.000 0.000 0.310 192 T C -0.506 174.076 174.700 -0.196 0.000 1.040 192 T CA -0.259 61.701 62.100 -0.233 0.000 0.977 192 T CB 0.953 69.702 68.868 -0.197 0.000 0.976 192 T HN 0.824 nan 8.240 nan 0.000 0.459 193 V N 2.631 122.451 119.914 -0.158 0.000 3.093 193 V HA 0.798 4.918 4.120 0.000 0.000 0.320 193 V C -2.554 173.496 176.094 -0.073 0.000 1.093 193 V CA -3.104 59.129 62.300 -0.111 0.000 1.016 193 V CB 0.981 32.745 31.823 -0.099 0.000 1.096 193 V HN 0.411 nan 8.190 nan 0.000 0.452 194 P HA 0.066 nan 4.420 nan 0.000 0.269 194 P C 0.598 177.880 177.300 -0.030 0.000 1.217 194 P CA 0.244 63.322 63.100 -0.036 0.000 0.783 194 P CB 0.771 32.455 31.700 -0.027 0.000 0.898 195 S N -0.065 115.621 115.700 -0.022 0.000 2.562 195 S HA 0.035 4.505 4.470 0.000 0.000 0.221 195 S C 0.715 175.308 174.600 -0.011 0.000 0.975 195 S CA 0.075 58.265 58.200 -0.017 0.000 0.918 195 S CB -0.305 62.887 63.200 -0.013 0.000 0.772 195 S HN 0.497 nan 8.310 nan 0.000 0.531 203 S N 0.448 116.154 115.700 0.010 0.000 2.474 203 S HA -0.028 4.443 4.470 0.000 0.000 0.235 203 S C 0.579 175.187 174.600 0.012 0.000 0.997 203 S CA 1.132 59.337 58.200 0.010 0.000 0.949 203 S CB 0.206 63.409 63.200 0.006 0.000 0.766 203 S HN 0.374 nan 8.310 nan 0.000 0.517 204 E N 0.319 120.528 120.200 0.015 0.000 2.275 204 E HA 0.420 4.770 4.350 0.000 0.000 0.270 204 E C -1.228 175.389 176.600 0.028 0.000 0.882 204 E CA -0.260 56.151 56.400 0.018 0.000 0.758 204 E CB 1.957 31.665 29.700 0.013 0.000 1.195 204 E HN 0.021 nan 8.360 nan 0.000 0.419 205 T N 2.377 116.951 114.554 0.033 0.000 2.867 205 T HA 0.227 4.578 4.350 0.000 0.000 0.297 205 T C -0.640 174.100 174.700 0.067 0.000 0.989 205 T CA 0.099 62.227 62.100 0.046 0.000 1.159 205 T CB 0.133 69.024 68.868 0.038 0.000 0.928 205 T HN 0.170 nan 8.240 nan 0.000 0.538 206 V N 4.700 124.671 119.914 0.095 0.000 2.378 206 V HA 0.560 4.681 4.120 0.000 0.000 0.288 206 V C 0.363 176.578 176.094 0.203 0.000 1.016 206 V CA -0.650 61.749 62.300 0.164 0.000 0.840 206 V CB 1.766 33.687 31.823 0.163 0.000 0.994 206 V HN 0.983 nan 8.190 nan 0.000 0.431 207 T N 4.042 118.707 114.554 0.185 0.000 2.916 207 T HA 0.582 4.932 4.350 0.000 0.000 0.292 207 T C -0.795 173.866 174.700 -0.065 0.000 1.055 207 T CA -0.502 61.639 62.100 0.068 0.000 1.009 207 T CB 1.546 70.425 68.868 0.018 0.000 1.118 207 T HN 0.926 nan 8.240 nan 0.000 0.497 208 c N 3.770 122.176 118.600 -0.323 0.000 2.408 208 c HA 0.803 5.373 4.570 0.000 0.000 0.321 208 c C -0.942 172.874 174.090 -0.457 0.000 1.245 208 c CA -0.671 55.195 56.329 -0.773 0.000 1.523 208 c CB -0.454 41.355 42.510 -1.169 0.000 2.178 208 c HN 0.975 nan 8.230 nan 0.000 0.488 209 N N 3.415 121.863 118.700 -0.419 0.000 2.564 209 N HA 0.479 5.219 4.740 0.000 0.000 0.248 209 N C -0.713 174.665 175.510 -0.220 0.000 0.986 209 N CA -0.453 52.451 53.050 -0.244 0.000 0.921 209 N CB 1.934 40.321 38.487 -0.166 0.000 1.136 209 N HN 0.787 nan 8.380 nan 0.000 0.509 210 V N 0.692 120.490 119.914 -0.193 0.000 2.398 210 V HA 0.912 5.032 4.120 0.000 0.000 0.286 210 V C -0.384 175.638 176.094 -0.119 0.000 1.026 210 V CA -0.677 61.523 62.300 -0.166 0.000 0.868 210 V CB 0.902 32.609 31.823 -0.194 0.000 0.982 210 V HN 0.604 nan 8.190 nan 0.000 0.443 211 A N 5.128 127.892 122.820 -0.093 0.000 2.303 211 A HA 0.607 4.928 4.320 0.000 0.000 0.320 211 A C -0.429 177.141 177.584 -0.022 0.000 1.192 211 A CA -0.584 51.419 52.037 -0.055 0.000 0.821 211 A CB 0.602 19.569 19.000 -0.055 0.000 1.188 211 A HN 1.214 nan 8.150 nan 0.000 0.492 212 H N 4.844 123.848 119.070 -0.110 0.000 2.697 212 H HA 0.293 4.849 4.556 0.000 0.000 0.270 212 H C -2.267 173.031 175.328 -0.050 0.000 1.188 212 H CA -1.860 54.126 56.048 -0.105 0.000 1.322 212 H CB 1.390 31.084 29.762 -0.114 0.000 1.405 212 H HN 0.375 nan 8.280 nan 0.000 0.502 213 P HA -0.169 nan 4.420 nan 0.000 0.216 213 P C 1.322 178.450 177.300 -0.287 0.000 1.150 213 P CA 1.851 64.826 63.100 -0.208 0.000 0.843 213 P CB 0.170 31.786 31.700 -0.141 0.000 0.787 214 A N -0.579 121.935 122.820 -0.510 0.000 2.178 214 A HA -0.093 4.227 4.320 0.000 0.000 0.218 214 A C 1.874 179.311 177.584 -0.246 0.000 1.157 214 A CA 1.849 53.666 52.037 -0.368 0.000 0.689 214 A CB -1.022 17.775 19.000 -0.339 0.000 0.787 214 A HN 0.357 nan 8.150 nan 0.000 0.465 215 S N -3.230 112.328 115.700 -0.236 0.000 2.780 215 S HA 0.327 4.797 4.470 0.000 0.000 0.248 215 S C 0.387 174.993 174.600 0.011 0.000 1.036 215 S CA 0.638 58.846 58.200 0.014 0.000 1.061 215 S CB -0.189 63.139 63.200 0.214 0.000 1.037 215 S HN 0.653 nan 8.310 nan 0.000 0.584 216 S N 1.249 116.925 115.700 -0.038 0.000 3.797 216 S HA -0.104 4.366 4.470 0.000 0.000 0.374 216 S C -0.143 174.456 174.600 -0.002 0.000 0.970 216 S CA 0.915 59.101 58.200 -0.024 0.000 1.177 216 S CB -1.989 61.203 63.200 -0.014 0.000 0.891 216 S HN 0.848 nan 8.310 nan 0.000 0.491 217 T N 1.624 116.183 114.554 0.009 0.000 2.900 217 T HA 0.680 5.030 4.350 0.000 0.000 0.295 217 T C -0.553 174.146 174.700 -0.002 0.000 1.044 217 T CA -0.931 61.179 62.100 0.017 0.000 0.995 217 T CB 2.106 71.005 68.868 0.051 0.000 1.072 217 T HN 0.237 nan 8.240 nan 0.000 0.473 218 K N 1.417 121.805 120.400 -0.021 0.000 2.553 218 K HA 0.644 4.964 4.320 0.000 0.000 0.250 218 K C -1.217 175.352 176.600 -0.051 0.000 0.953 218 K CA -0.842 55.420 56.287 -0.041 0.000 0.800 218 K CB 2.571 35.047 32.500 -0.041 0.000 1.243 218 K HN 0.502 nan 8.250 nan 0.000 0.435 219 V N -0.438 119.431 119.914 -0.074 0.000 2.960 219 V HA 0.637 4.758 4.120 0.000 0.000 0.315 219 V C -1.450 174.586 176.094 -0.097 0.000 1.087 219 V CA -0.525 61.729 62.300 -0.077 0.000 0.982 219 V CB 2.139 33.912 31.823 -0.082 0.000 1.039 219 V HN 0.626 nan 8.190 nan 0.000 0.437 220 D N 3.168 123.519 120.400 -0.083 0.000 2.391 220 D HA 0.598 5.238 4.640 0.000 0.000 0.245 220 D C -0.705 175.546 176.300 -0.081 0.000 1.069 220 D CA -0.258 53.687 54.000 -0.092 0.000 0.831 220 D CB 1.685 42.446 40.800 -0.065 0.000 1.204 220 D HN 0.532 nan 8.370 nan 0.000 0.503 221 K N 1.716 122.056 120.400 -0.100 0.000 2.270 221 K HA 0.398 4.718 4.320 0.000 0.000 0.255 221 K C -0.276 176.300 176.600 -0.039 0.000 0.936 221 K CA -0.907 55.345 56.287 -0.058 0.000 0.809 221 K CB 2.373 34.842 32.500 -0.052 0.000 1.131 221 K HN 0.108 nan 8.250 nan 0.000 0.427 222 K N 3.735 124.136 120.400 0.001 0.000 2.211 222 K HA 0.323 4.644 4.320 0.000 0.000 0.275 222 K C 0.151 176.785 176.600 0.056 0.000 1.024 222 K CA -0.607 55.700 56.287 0.032 0.000 0.887 222 K CB 0.607 33.123 32.500 0.027 0.000 1.084 222 K HN 0.455 nan 8.250 nan 0.000 0.463 227 P HA 0.422 nan 4.420 nan 0.000 0.262 227 P C -0.506 176.807 177.300 0.023 0.000 1.199 227 P CA 0.158 63.273 63.100 0.026 0.000 0.763 227 P CB 0.400 32.112 31.700 0.020 0.000 0.790 228 R N 0.000 120.514 120.500 0.024 0.000 2.786 228 R HA 0.000 4.340 4.340 0.000 0.000 0.208 228 R CA 0.000 56.111 56.100 0.018 0.000 0.921 228 R CB 0.000 30.311 30.300 0.018 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535