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 1tz3_1_B DATA FIRST_RESID 5 DATA SEQUENCE NKVWVIGDAS VDLVPEKQNS YLKCPGGASA NVGVCVARLG GECGFIGCLG DATA SEQUENCE DDDAGRFLRQ VFQDNGVDVT FLRLDADLTS AVLIVNXXXX XXXXFTYLVH DATA SEQUENCE PGADTYVSPQ DLPPFRQYEW FYFSSIGLTD RPAREACLEG ARRXREAGGY DATA SEQUENCE VLFDVNLRSK XWGNTDEIPE LIARSAALAS ICKVSADELC QLSGASHWQD DATA SEQUENCE ARYYLRDLGC DTTIISLGAD GALLITAEGE FHFPAPRVDV VDTTGAGDAF DATA SEQUENCE VGGLLFTLSR ANCWDHALLA EAISNANACG AXAVTAKGAX TALPFPDQLN DATA SEQUENCE TFLSSH 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.587 175.510 0.128 0.000 1.280 5 N CA 0.000 53.157 53.050 0.178 0.000 0.885 5 N CB 0.000 38.669 38.487 0.304 0.000 1.341 6 K N 1.303 121.762 120.400 0.098 0.000 2.270 6 K HA 0.417 4.740 4.320 0.004 0.000 0.276 6 K C -1.035 175.542 176.600 -0.037 0.000 1.023 6 K CA -0.299 55.948 56.287 -0.066 0.000 0.955 6 K CB 0.912 33.271 32.500 -0.235 0.000 0.975 6 K HN 0.216 nan 8.250 nan 0.000 0.471 7 V N 5.326 125.157 119.914 -0.138 0.000 2.334 7 V HA 0.224 4.346 4.120 0.004 0.000 0.281 7 V C -1.002 175.016 176.094 -0.127 0.000 1.016 7 V CA -0.708 61.589 62.300 -0.005 0.000 0.832 7 V CB 0.447 32.265 31.823 -0.008 0.000 0.999 7 V HN 0.730 nan 8.190 nan 0.000 0.439 8 W N 3.873 125.284 121.300 0.184 0.000 2.338 8 W HA 0.600 5.263 4.660 0.004 0.000 0.307 8 W C -0.183 176.346 176.519 0.016 0.000 1.167 8 W CA -0.459 56.967 57.345 0.136 0.000 1.208 8 W CB 1.416 31.047 29.460 0.285 0.000 1.228 8 W HN 0.266 nan 8.180 nan 0.000 0.499 9 V N 6.339 126.375 119.914 0.203 0.000 2.495 9 V HA 0.505 4.627 4.120 0.004 0.000 0.298 9 V C -0.447 175.600 176.094 -0.077 0.000 1.031 9 V CA -1.172 61.190 62.300 0.102 0.000 0.871 9 V CB 1.553 33.433 31.823 0.096 0.000 0.988 9 V HN 0.475 nan 8.190 nan 0.000 0.432 10 I N 4.323 124.843 120.570 -0.083 0.000 2.582 10 I HA 0.901 5.073 4.170 0.004 0.000 0.292 10 I C 0.158 176.247 176.117 -0.048 0.000 1.066 10 I CA 0.404 61.576 61.300 -0.214 0.000 1.053 10 I CB 1.839 39.783 38.000 -0.092 0.000 1.241 10 I HN 0.800 nan 8.210 nan 0.000 0.421 11 G N 6.039 114.783 108.800 -0.094 0.000 2.366 11 G HA2 0.005 3.967 3.960 0.004 0.000 0.190 11 G HA3 0.005 3.967 3.960 0.004 0.000 0.190 11 G C -1.737 173.329 174.900 0.277 0.000 1.299 11 G CA -0.140 45.041 45.100 0.135 0.000 1.056 11 G HN 0.733 nan 8.290 nan 0.000 0.468 12 D N 0.837 121.427 120.400 0.318 0.000 2.302 12 D HA 0.612 5.255 4.640 0.004 0.000 0.248 12 D C 0.021 176.561 176.300 0.399 0.000 1.094 12 D CA 0.375 54.569 54.000 0.324 0.000 0.897 12 D CB 1.629 42.560 40.800 0.220 0.000 1.200 12 D HN 1.519 nan 8.370 nan 0.000 0.429 13 A N 1.447 124.463 122.820 0.327 0.000 2.456 13 A HA 0.581 4.903 4.320 0.004 0.000 0.288 13 A C -0.721 176.935 177.584 0.121 0.000 1.042 13 A CA -0.541 51.612 52.037 0.193 0.000 0.738 13 A CB 1.215 20.336 19.000 0.201 0.000 1.266 13 A HN 0.907 nan 8.150 nan 0.000 0.407 14 S N 0.642 116.371 115.700 0.048 0.000 2.596 14 S HA 0.771 5.243 4.470 0.004 0.000 0.270 14 S C -1.025 173.584 174.600 0.016 0.000 1.155 14 S CA -0.674 57.550 58.200 0.041 0.000 0.827 14 S CB 1.192 64.415 63.200 0.038 0.000 1.130 14 S HN 1.220 nan 8.310 nan 0.000 0.467 15 V N 1.984 121.916 119.914 0.031 0.000 2.539 15 V HA 0.516 4.638 4.120 0.004 0.000 0.292 15 V C -0.922 175.147 176.094 -0.042 0.000 1.045 15 V CA -0.456 61.875 62.300 0.051 0.000 0.945 15 V CB 1.354 33.220 31.823 0.073 0.000 0.993 15 V HN 0.909 nan 8.190 nan 0.000 0.464 16 D N 4.130 124.502 120.400 -0.045 0.000 2.408 16 D HA 0.492 5.134 4.640 0.004 0.000 0.243 16 D C -0.528 175.702 176.300 -0.118 0.000 1.075 16 D CA -0.208 53.731 54.000 -0.103 0.000 0.832 16 D CB 1.874 42.626 40.800 -0.081 0.000 1.162 16 D HN 0.298 nan 8.370 nan 0.000 0.515 17 L N 1.810 122.917 121.223 -0.192 0.000 2.264 17 L HA 0.491 4.833 4.340 0.004 0.000 0.289 17 L C -0.274 176.510 176.870 -0.145 0.000 1.044 17 L CA -0.980 53.734 54.840 -0.209 0.000 0.807 17 L CB 1.040 42.840 42.059 -0.432 0.000 1.192 17 L HN 0.005 nan 8.230 nan 0.000 0.425 18 V N 3.674 123.602 119.914 0.023 0.000 2.513 18 V HA 0.427 4.549 4.120 0.004 0.000 0.299 18 V C -2.105 174.137 176.094 0.246 0.000 1.035 18 V CA -2.077 60.281 62.300 0.096 0.000 0.889 18 V CB 1.663 33.509 31.823 0.037 0.000 0.988 18 V HN 0.562 nan 8.190 nan 0.000 0.440 19 P HA 0.213 nan 4.420 nan 0.000 0.273 19 P C 0.005 177.318 177.300 0.021 0.000 1.258 19 P CA 0.014 63.190 63.100 0.125 0.000 0.802 19 P CB 0.555 32.307 31.700 0.086 0.000 1.040 20 E N -2.457 117.710 120.200 -0.055 0.000 1.182 20 E HA 0.146 4.498 4.350 0.004 0.000 0.125 20 E C -0.729 175.828 176.600 -0.072 0.000 2.317 20 E CA -0.856 55.517 56.400 -0.046 0.000 1.366 20 E CB -0.298 29.382 29.700 -0.035 0.000 1.099 20 E HN -0.082 nan 8.360 nan 0.000 0.841 21 K N 1.394 121.752 120.400 -0.070 0.000 2.561 21 K HA -0.107 4.215 4.320 0.004 0.000 0.280 21 K C 1.442 177.982 176.600 -0.101 0.000 0.975 21 K CA 1.722 57.966 56.287 -0.071 0.000 1.024 21 K CB 0.651 33.114 32.500 -0.062 0.000 0.883 21 K HN 0.683 nan 8.250 nan 0.000 0.496 22 Q N 2.005 121.756 119.800 -0.082 0.000 2.226 22 Q HA -0.341 4.002 4.340 0.004 0.000 0.220 22 Q C 1.327 177.247 176.000 -0.133 0.000 1.037 22 Q CA 3.101 58.850 55.803 -0.090 0.000 0.940 22 Q CB -1.787 26.912 28.738 -0.064 0.000 1.037 22 Q HN 0.909 nan 8.270 nan 0.000 0.420 23 N N -0.827 117.789 118.700 -0.139 0.000 2.757 23 N HA 0.555 5.298 4.740 0.004 0.000 0.296 23 N C -0.403 174.980 175.510 -0.210 0.000 1.874 23 N CA 0.711 53.655 53.050 -0.176 0.000 0.885 23 N CB 1.115 39.534 38.487 -0.113 0.000 1.242 23 N HN 0.844 nan 8.380 nan 0.000 0.488 24 S N -0.217 115.294 115.700 -0.314 0.000 2.558 24 S HA 0.666 5.138 4.470 0.004 0.000 0.277 24 S C -2.210 172.176 174.600 -0.356 0.000 1.143 24 S CA -0.291 57.745 58.200 -0.273 0.000 0.865 24 S CB 0.651 63.770 63.200 -0.135 0.000 1.102 24 S HN 0.409 nan 8.310 nan 0.000 0.454 25 Y N 1.557 121.823 120.300 -0.057 0.000 2.549 25 Y HA 0.772 5.324 4.550 0.004 0.000 0.339 25 Y C -0.346 175.503 175.900 -0.084 0.000 1.053 25 Y CA -1.071 56.989 58.100 -0.067 0.000 1.105 25 Y CB 1.560 39.976 38.460 -0.073 0.000 1.258 25 Y HN 0.614 nan 8.280 nan 0.000 0.478 26 L N 2.405 123.694 121.223 0.110 0.000 2.343 26 L HA 0.501 4.844 4.340 0.004 0.000 0.278 26 L C -0.964 175.866 176.870 -0.066 0.000 0.996 26 L CA -0.956 53.883 54.840 -0.002 0.000 0.831 26 L CB 0.927 42.989 42.059 0.006 0.000 1.232 26 L HN 0.472 nan 8.230 nan 0.000 0.413 27 K N 4.808 125.092 120.400 -0.192 0.000 2.366 27 K HA 0.176 4.498 4.320 0.004 0.000 0.279 27 K C -0.820 175.724 176.600 -0.093 0.000 1.098 27 K CA 0.165 56.236 56.287 -0.359 0.000 1.087 27 K CB -0.190 31.692 32.500 -1.029 0.000 0.901 27 K HN 0.534 nan 8.250 nan 0.000 0.463 28 C N 5.647 124.962 119.300 0.025 0.000 2.322 28 C HA 0.356 4.818 4.460 0.004 0.000 0.324 28 C C -2.201 172.873 174.990 0.140 0.000 1.284 28 C CA -2.142 56.937 59.018 0.101 0.000 1.606 28 C CB 0.697 28.448 27.740 0.018 0.000 2.251 28 C HN 0.606 nan 8.230 nan 0.000 0.502 29 P HA 0.386 nan 4.420 nan 0.000 0.271 29 P C 0.060 177.306 177.300 -0.090 0.000 1.220 29 P CA 0.893 63.946 63.100 -0.078 0.000 0.768 29 P CB 0.632 32.178 31.700 -0.258 0.000 0.848 30 G N 0.997 109.742 108.800 -0.092 0.000 2.708 30 G HA2 0.724 4.686 3.960 0.004 0.000 0.289 30 G HA3 0.724 4.686 3.960 0.004 0.000 0.289 30 G C -0.880 174.000 174.900 -0.034 0.000 1.416 30 G CA -0.688 44.377 45.100 -0.059 0.000 0.829 30 G HN 0.702 nan 8.290 nan 0.000 0.480 31 G N -1.644 107.165 108.800 0.016 0.000 3.187 31 G HA2 0.456 4.419 3.960 0.004 0.000 0.682 31 G HA3 0.456 4.419 3.960 0.004 0.000 0.682 31 G C 0.714 175.683 174.900 0.114 0.000 1.266 31 G CA 0.560 45.711 45.100 0.085 0.000 0.902 31 G HN 1.918 nan 8.290 nan 0.000 0.589 32 A N 2.120 125.028 122.820 0.147 0.000 1.848 32 A HA 0.002 4.324 4.320 0.004 0.000 0.217 32 A C 2.888 180.595 177.584 0.205 0.000 1.220 32 A CA 3.239 55.375 52.037 0.166 0.000 0.645 32 A CB -1.125 17.999 19.000 0.206 0.000 0.842 32 A HN 1.781 nan 8.150 nan 0.000 0.451 33 S N -0.111 115.795 115.700 0.343 0.000 2.380 33 S HA -0.161 4.311 4.470 0.004 0.000 0.229 33 S C 2.269 177.120 174.600 0.418 0.000 1.043 33 S CA 1.628 60.078 58.200 0.415 0.000 1.038 33 S CB -0.753 62.765 63.200 0.531 0.000 0.872 33 S HN 0.903 nan 8.310 nan 0.000 0.456 34 A N 2.334 125.423 122.820 0.447 0.000 1.841 34 A HA -0.234 4.089 4.320 0.004 0.000 0.216 34 A C 1.917 179.595 177.584 0.157 0.000 1.199 34 A CA 1.963 54.198 52.037 0.329 0.000 0.621 34 A CB -1.202 17.819 19.000 0.035 0.000 0.835 34 A HN 0.641 nan 8.150 nan 0.000 0.445 35 N N -0.334 118.389 118.700 0.038 0.000 2.037 35 N HA -0.178 4.565 4.740 0.004 0.000 0.196 35 N C 1.653 177.127 175.510 -0.060 0.000 1.034 35 N CA 1.600 54.627 53.050 -0.037 0.000 0.861 35 N CB -0.366 38.096 38.487 -0.041 0.000 1.039 35 N HN 0.262 nan 8.380 nan 0.000 0.427 36 V N 0.877 120.741 119.914 -0.083 0.000 2.287 36 V HA -0.217 3.905 4.120 0.004 0.000 0.248 36 V C 2.420 178.419 176.094 -0.159 0.000 1.053 36 V CA 2.191 64.363 62.300 -0.213 0.000 1.027 36 V CB -1.149 30.365 31.823 -0.516 0.000 0.646 36 V HN 0.482 nan 8.190 nan 0.000 0.447 37 G N -0.662 108.118 108.800 -0.033 0.000 2.402 37 G HA2 -0.176 3.786 3.960 0.004 0.000 0.216 37 G HA3 -0.176 3.786 3.960 0.004 0.000 0.216 37 G C 1.656 176.566 174.900 0.016 0.000 1.162 37 G CA 1.065 46.181 45.100 0.026 0.000 0.777 37 G HN 0.386 nan 8.290 nan 0.000 0.539 38 V N 0.149 120.088 119.914 0.043 0.000 2.407 38 V HA -0.196 3.926 4.120 0.004 0.000 0.248 38 V C 2.917 178.932 176.094 -0.131 0.000 1.055 38 V CA 1.591 63.874 62.300 -0.028 0.000 1.049 38 V CB -0.516 31.256 31.823 -0.085 0.000 0.662 38 V HN 0.583 nan 8.190 nan 0.000 0.455 39 C N -0.198 119.010 119.300 -0.153 0.000 2.442 39 C HA -0.129 4.334 4.460 0.004 0.000 0.279 39 C C 2.735 177.583 174.990 -0.237 0.000 1.237 39 C CA 1.457 60.346 59.018 -0.215 0.000 1.722 39 C CB -0.811 26.811 27.740 -0.196 0.000 2.056 39 C HN 0.410 nan 8.230 nan 0.000 0.469 40 V N 1.704 121.508 119.914 -0.182 0.000 2.392 40 V HA -0.193 3.930 4.120 0.004 0.000 0.249 40 V C 2.791 178.787 176.094 -0.162 0.000 1.059 40 V CA 2.336 64.546 62.300 -0.150 0.000 1.051 40 V CB -1.387 30.388 31.823 -0.081 0.000 0.658 40 V HN 0.727 nan 8.190 nan 0.000 0.455 41 A N -0.004 122.740 122.820 -0.126 0.000 1.855 41 A HA -0.191 4.131 4.320 0.004 0.000 0.215 41 A C 2.266 179.762 177.584 -0.146 0.000 1.191 41 A CA 1.491 53.470 52.037 -0.098 0.000 0.613 41 A CB -0.524 18.447 19.000 -0.048 0.000 0.829 41 A HN 0.439 nan 8.150 nan 0.000 0.442 42 R N -0.722 119.665 120.500 -0.188 0.000 2.514 42 R HA 0.075 4.417 4.340 0.004 0.000 0.216 42 R C -0.313 175.804 176.300 -0.305 0.000 1.295 42 R CA 0.282 56.245 56.100 -0.228 0.000 1.246 42 R CB -0.274 29.811 30.300 -0.357 0.000 1.057 42 R HN 0.351 nan 8.270 nan 0.000 0.490 43 L N -1.259 119.734 121.223 -0.384 0.000 3.410 43 L HA 0.319 4.662 4.340 0.004 0.000 0.309 43 L C 0.696 177.199 176.870 -0.613 0.000 1.254 43 L CA 0.606 55.055 54.840 -0.652 0.000 1.048 43 L CB 1.273 42.641 42.059 -1.151 0.000 1.442 43 L HN 0.274 nan 8.230 nan 0.000 0.615 44 G N -0.199 108.449 108.800 -0.254 0.000 2.198 44 G HA2 -0.166 3.796 3.960 0.004 0.000 0.257 44 G HA3 -0.166 3.796 3.960 0.004 0.000 0.257 44 G C 0.533 175.490 174.900 0.094 0.000 1.042 44 G CA 0.110 45.176 45.100 -0.057 0.000 0.791 44 G HN 0.659 nan 8.290 nan 0.000 0.502 45 G N -0.980 107.858 108.800 0.063 0.000 2.417 45 G HA2 0.604 4.567 3.960 0.004 0.000 0.334 45 G HA3 0.604 4.567 3.960 0.004 0.000 0.334 45 G C -0.377 174.559 174.900 0.061 0.000 1.150 45 G CA -0.441 44.789 45.100 0.218 0.000 0.923 45 G HN 0.284 nan 8.290 nan 0.000 0.485 46 E N 0.201 120.422 120.200 0.034 0.000 2.105 46 E HA 0.316 4.668 4.350 0.004 0.000 0.285 46 E C -0.859 175.677 176.600 -0.108 0.000 1.055 46 E CA -0.305 56.074 56.400 -0.034 0.000 0.843 46 E CB 0.852 30.532 29.700 -0.034 0.000 1.067 46 E HN 0.397 nan 8.360 nan 0.000 0.398 47 C N 3.557 122.780 119.300 -0.128 0.000 2.547 47 C HA 0.842 5.304 4.460 0.004 0.000 0.313 47 C C 0.053 174.912 174.990 -0.219 0.000 1.191 47 C CA -0.261 58.647 59.018 -0.184 0.000 1.474 47 C CB 0.498 28.181 27.740 -0.096 0.000 2.081 47 C HN 0.782 nan 8.230 nan 0.000 0.476 48 G N 3.884 112.463 108.800 -0.369 0.000 2.470 48 G HA2 0.597 4.559 3.960 0.004 0.000 0.320 48 G HA3 0.597 4.559 3.960 0.004 0.000 0.320 48 G C -1.350 173.625 174.900 0.126 0.000 1.245 48 G CA -0.319 44.649 45.100 -0.220 0.000 0.935 48 G HN 0.797 nan 8.290 nan 0.000 0.476 49 F N 3.176 123.112 119.950 -0.024 0.000 2.411 49 F HA 0.651 5.180 4.527 0.003 0.000 0.350 49 F C -0.059 175.822 175.800 0.135 0.000 1.114 49 F CA -1.127 56.823 58.000 -0.082 0.000 1.135 49 F CB 0.930 39.554 39.000 -0.627 0.000 1.120 49 F HN 0.228 nan 8.300 nan 0.000 0.495 50 I N 6.046 126.362 120.570 -0.422 0.000 2.362 50 I HA 0.751 4.923 4.170 0.004 0.000 0.289 50 I C 0.222 176.074 176.117 -0.442 0.000 0.994 50 I CA -0.343 60.849 61.300 -0.179 0.000 1.158 50 I CB 1.186 39.180 38.000 -0.011 0.000 1.315 50 I HN 0.782 nan 8.210 nan 0.000 0.451 51 G N 4.170 112.901 108.800 -0.115 0.000 2.320 51 G HA2 0.338 4.300 3.960 0.004 0.000 0.296 51 G HA3 0.338 4.300 3.960 0.004 0.000 0.296 51 G C -2.143 172.875 174.900 0.196 0.000 1.306 51 G CA -0.465 44.641 45.100 0.011 0.000 0.836 51 G HN 0.554 nan 8.290 nan 0.000 0.517 52 C N -0.224 119.213 119.300 0.228 0.000 2.493 52 C HA 0.957 5.419 4.460 0.004 0.000 0.326 52 C C -0.051 175.087 174.990 0.246 0.000 1.200 52 C CA -0.251 58.900 59.018 0.223 0.000 1.739 52 C CB 0.330 28.198 27.740 0.213 0.000 2.300 52 C HN 0.685 nan 8.230 nan 0.000 0.500 53 L N 1.907 123.248 121.223 0.197 0.000 2.469 53 L HA 0.617 4.959 4.340 0.004 0.000 0.256 53 L C 0.450 177.387 176.870 0.113 0.000 1.006 53 L CA -0.413 54.529 54.840 0.171 0.000 0.832 53 L CB 1.899 44.068 42.059 0.183 0.000 1.421 53 L HN 0.808 nan 8.230 nan 0.000 0.410 54 G N -0.926 107.929 108.800 0.092 0.000 2.476 54 G HA2 0.153 4.116 3.960 0.004 0.000 0.269 54 G HA3 0.153 4.116 3.960 0.004 0.000 0.269 54 G C -0.143 174.789 174.900 0.053 0.000 1.195 54 G CA -0.094 45.039 45.100 0.055 0.000 0.843 54 G HN 0.668 nan 8.290 nan 0.000 0.545 55 D N 0.331 120.751 120.400 0.034 0.000 2.519 55 D HA 0.064 4.706 4.640 0.004 0.000 0.238 55 D C 0.271 176.589 176.300 0.031 0.000 1.192 55 D CA -0.402 53.618 54.000 0.033 0.000 0.835 55 D CB -0.209 40.604 40.800 0.020 0.000 0.975 55 D HN 0.436 nan 8.370 nan 0.000 0.490 56 D N -1.384 119.036 120.400 0.035 0.000 2.466 56 D HA -0.011 4.631 4.640 0.004 0.000 0.262 56 D C 1.220 177.544 176.300 0.040 0.000 1.177 56 D CA -0.610 53.407 54.000 0.029 0.000 1.035 56 D CB 0.542 41.355 40.800 0.022 0.000 1.105 56 D HN -0.153 nan 8.370 nan 0.000 0.551 57 D N -0.158 120.260 120.400 0.029 0.000 2.149 57 D HA -0.303 4.340 4.640 0.004 0.000 0.194 57 D C 1.722 178.064 176.300 0.070 0.000 1.001 57 D CA 2.105 56.126 54.000 0.034 0.000 0.849 57 D CB -0.119 40.681 40.800 0.001 0.000 0.939 57 D HN 0.441 nan 8.370 nan 0.000 0.449 58 A N 0.774 123.628 122.820 0.056 0.000 1.851 58 A HA -0.053 4.269 4.320 0.004 0.000 0.216 58 A C 2.544 180.223 177.584 0.158 0.000 1.195 58 A CA 2.602 54.700 52.037 0.101 0.000 0.622 58 A CB -1.475 17.554 19.000 0.049 0.000 0.831 58 A HN 0.397 nan 8.150 nan 0.000 0.444 59 G N -0.580 108.282 108.800 0.104 0.000 2.529 59 G HA2 -0.305 3.657 3.960 0.004 0.000 0.219 59 G HA3 -0.305 3.657 3.960 0.004 0.000 0.219 59 G C 1.772 176.726 174.900 0.090 0.000 1.177 59 G CA 1.178 46.336 45.100 0.097 0.000 0.773 59 G HN 0.588 nan 8.290 nan 0.000 0.573 60 R N -0.764 119.791 120.500 0.092 0.000 2.081 60 R HA -0.038 4.305 4.340 0.004 0.000 0.235 60 R C 2.332 178.679 176.300 0.078 0.000 1.131 60 R CA 1.264 57.410 56.100 0.077 0.000 0.960 60 R CB -0.602 29.741 30.300 0.072 0.000 0.856 60 R HN 0.441 nan 8.270 nan 0.000 0.436 61 F N 1.771 121.705 119.950 -0.026 0.000 2.065 61 F HA -0.242 4.288 4.527 0.004 0.000 0.298 61 F C 1.878 177.624 175.800 -0.089 0.000 1.112 61 F CA 1.570 59.540 58.000 -0.050 0.000 1.212 61 F CB -0.540 38.427 39.000 -0.055 0.000 0.975 61 F HN -0.097 nan 8.300 nan 0.000 0.476 62 L N 0.171 121.204 121.223 -0.316 0.000 2.042 62 L HA -0.235 4.107 4.340 0.004 0.000 0.210 62 L C 2.852 179.464 176.870 -0.429 0.000 1.076 62 L CA 1.866 56.391 54.840 -0.525 0.000 0.749 62 L CB -0.678 41.237 42.059 -0.240 0.000 0.893 62 L HN 0.188 nan 8.230 nan 0.000 0.432 63 R N -0.250 120.180 120.500 -0.118 0.000 2.081 63 R HA -0.249 4.093 4.340 0.004 0.000 0.235 63 R C 2.314 178.611 176.300 -0.006 0.000 1.131 63 R CA 1.765 57.901 56.100 0.059 0.000 0.960 63 R CB -0.101 30.252 30.300 0.089 0.000 0.856 63 R HN 0.242 nan 8.270 nan 0.000 0.436 64 Q N 0.375 120.114 119.800 -0.102 0.000 2.050 64 Q HA -0.103 4.240 4.340 0.004 0.000 0.202 64 Q C 2.024 177.927 176.000 -0.162 0.000 0.980 64 Q CA 2.128 57.874 55.803 -0.094 0.000 0.840 64 Q CB -0.302 28.387 28.738 -0.082 0.000 0.898 64 Q HN 0.234 nan 8.270 nan 0.000 0.424 65 V N 0.490 120.183 119.914 -0.368 0.000 2.317 65 V HA -0.291 3.832 4.120 0.004 0.000 0.251 65 V C 2.056 177.991 176.094 -0.265 0.000 1.065 65 V CA 2.047 64.097 62.300 -0.417 0.000 1.049 65 V CB -0.813 30.584 31.823 -0.710 0.000 0.651 65 V HN 0.308 nan 8.190 nan 0.000 0.450 66 F N 0.371 120.184 119.950 -0.228 0.000 2.126 66 F HA -0.206 4.323 4.527 0.003 0.000 0.299 66 F C 2.616 178.353 175.800 -0.106 0.000 1.096 66 F CA 1.723 59.616 58.000 -0.178 0.000 1.255 66 F CB -0.779 38.107 39.000 -0.189 0.000 0.997 66 F HN 0.214 nan 8.300 nan 0.000 0.479 67 Q N -0.381 119.485 119.800 0.110 0.000 2.123 67 Q HA -0.171 4.172 4.340 0.004 0.000 0.199 67 Q C 1.730 177.745 176.000 0.025 0.000 0.966 67 Q CA 1.391 57.229 55.803 0.059 0.000 0.845 67 Q CB -0.258 28.504 28.738 0.041 0.000 0.907 67 Q HN 0.310 nan 8.270 nan 0.000 0.439 68 D N 0.525 120.920 120.400 -0.008 0.000 2.182 68 D HA -0.119 4.523 4.640 0.004 0.000 0.201 68 D C 1.062 177.364 176.300 0.003 0.000 0.986 68 D CA 0.935 54.927 54.000 -0.014 0.000 0.847 68 D CB -0.187 40.587 40.800 -0.044 0.000 0.942 68 D HN 0.197 nan 8.370 nan 0.000 0.467 69 N N -0.488 118.212 118.700 0.001 0.000 2.270 69 N HA 0.102 4.844 4.740 0.004 0.000 0.198 69 N C 0.982 176.502 175.510 0.016 0.000 1.117 69 N CA 0.640 53.693 53.050 0.005 0.000 0.845 69 N CB 1.310 39.779 38.487 -0.029 0.000 0.980 69 N HN 0.184 nan 8.380 nan 0.000 0.486 70 G N 0.643 109.460 108.800 0.028 0.000 2.136 70 G HA2 -0.251 3.711 3.960 0.004 0.000 0.242 70 G HA3 -0.251 3.711 3.960 0.004 0.000 0.242 70 G C -0.016 174.897 174.900 0.021 0.000 0.989 70 G CA -0.010 45.103 45.100 0.022 0.000 0.682 70 G HN 0.157 nan 8.290 nan 0.000 0.522 71 V N 0.952 120.895 119.914 0.048 0.000 2.498 71 V HA 0.444 4.567 4.120 0.004 0.000 0.279 71 V C 0.585 176.687 176.094 0.013 0.000 1.048 71 V CA -0.405 61.909 62.300 0.024 0.000 0.967 71 V CB 1.729 33.582 31.823 0.050 0.000 0.988 71 V HN 0.402 nan 8.190 nan 0.000 0.473 72 D N 3.766 124.165 120.400 -0.002 0.000 2.371 72 D HA 0.132 4.774 4.640 0.004 0.000 0.256 72 D C 0.606 176.958 176.300 0.086 0.000 1.193 72 D CA -0.133 53.896 54.000 0.048 0.000 0.881 72 D CB 1.554 42.384 40.800 0.050 0.000 1.143 72 D HN 0.384 nan 8.370 nan 0.000 0.473 73 V N 1.142 121.112 119.914 0.093 0.000 3.271 73 V HA 0.146 4.268 4.120 0.004 0.000 0.327 73 V C 1.537 177.703 176.094 0.120 0.000 1.389 73 V CA -0.120 62.244 62.300 0.108 0.000 1.156 73 V CB -0.325 31.548 31.823 0.083 0.000 1.103 73 V HN 0.471 nan 8.190 nan 0.000 0.453 74 T N 1.214 115.846 114.554 0.131 0.000 2.849 74 T HA -0.033 4.319 4.350 0.004 0.000 0.270 74 T C 0.908 175.431 174.700 -0.294 0.000 1.066 74 T CA 2.145 64.209 62.100 -0.061 0.000 1.130 74 T CB -0.435 68.403 68.868 -0.050 0.000 0.864 74 T HN 0.615 nan 8.240 nan 0.000 0.481 75 F N 0.327 120.366 119.950 0.148 0.000 2.708 75 F HA 0.409 4.938 4.527 0.004 0.000 0.300 75 F C 0.188 176.054 175.800 0.109 0.000 1.118 75 F CA -0.861 57.203 58.000 0.106 0.000 1.307 75 F CB 0.273 39.328 39.000 0.092 0.000 0.986 75 F HN 0.008 nan 8.300 nan 0.000 0.522 76 L N 1.842 123.203 121.223 0.230 0.000 2.352 76 L HA 0.362 4.704 4.340 0.004 0.000 0.272 76 L C 0.474 177.442 176.870 0.164 0.000 1.109 76 L CA -0.474 54.522 54.840 0.260 0.000 0.952 76 L CB -0.015 42.221 42.059 0.295 0.000 1.314 76 L HN 0.080 nan 8.230 nan 0.000 0.427 77 R N 4.304 124.886 120.500 0.137 0.000 2.351 77 R HA 0.303 4.645 4.340 0.004 0.000 0.318 77 R C -0.935 175.423 176.300 0.097 0.000 1.055 77 R CA -0.251 55.901 56.100 0.086 0.000 0.968 77 R CB 0.272 30.614 30.300 0.070 0.000 0.974 77 R HN 0.674 nan 8.270 nan 0.000 0.439 78 L N 3.649 124.915 121.223 0.072 0.000 2.375 78 L HA 0.337 4.680 4.340 0.004 0.000 0.271 78 L C -0.056 176.838 176.870 0.039 0.000 1.107 78 L CA -0.239 54.642 54.840 0.068 0.000 0.806 78 L CB 1.433 43.528 42.059 0.060 0.000 1.146 78 L HN 0.726 nan 8.230 nan 0.000 0.447 79 D N 0.862 121.280 120.400 0.030 0.000 2.857 79 D HA 0.376 5.019 4.640 0.004 0.000 0.227 79 D C -0.135 176.158 176.300 -0.012 0.000 1.192 79 D CA -0.415 53.585 54.000 -0.001 0.000 0.857 79 D CB 2.489 43.275 40.800 -0.024 0.000 1.645 79 D HN 0.529 nan 8.370 nan 0.000 0.482 80 A N 2.291 125.098 122.820 -0.021 0.000 2.275 80 A HA 0.093 4.415 4.320 0.004 0.000 0.212 80 A C 0.835 178.396 177.584 -0.038 0.000 1.201 80 A CA 0.419 52.444 52.037 -0.021 0.000 0.843 80 A CB 0.217 19.209 19.000 -0.014 0.000 0.873 80 A HN 0.484 nan 8.150 nan 0.000 0.492 81 D N -0.942 119.418 120.400 -0.067 0.000 2.407 81 D HA 0.215 4.857 4.640 0.004 0.000 0.208 81 D C -0.201 176.012 176.300 -0.145 0.000 1.083 81 D CA 0.171 54.115 54.000 -0.094 0.000 0.844 81 D CB 0.554 41.289 40.800 -0.107 0.000 0.967 81 D HN 0.240 nan 8.370 nan 0.000 0.506 82 L N 0.156 121.292 121.223 -0.144 0.000 2.365 82 L HA 0.387 4.729 4.340 0.004 0.000 0.267 82 L C 0.366 177.213 176.870 -0.038 0.000 1.033 82 L CA -0.180 54.563 54.840 -0.162 0.000 0.802 82 L CB 1.677 43.633 42.059 -0.172 0.000 1.267 82 L HN -0.346 nan 8.230 nan 0.000 0.457 83 T N 0.221 114.786 114.554 0.018 0.000 2.892 83 T HA 0.249 4.601 4.350 0.004 0.000 0.311 83 T C -0.221 174.519 174.700 0.067 0.000 1.033 83 T CA -0.490 61.633 62.100 0.039 0.000 0.991 83 T CB 0.828 69.716 68.868 0.034 0.000 0.981 83 T HN 0.476 nan 8.240 nan 0.000 0.457 84 S N 3.180 118.919 115.700 0.064 0.000 2.626 84 S HA 0.209 4.681 4.470 0.004 0.000 0.303 84 S C 0.973 175.607 174.600 0.057 0.000 1.256 84 S CA -0.537 57.709 58.200 0.077 0.000 1.069 84 S CB 0.024 63.268 63.200 0.073 0.000 0.807 84 S HN 0.891 nan 8.310 nan 0.000 0.500 85 A N 3.897 126.760 122.820 0.071 0.000 2.520 85 A HA 0.422 4.745 4.320 0.004 0.000 0.245 85 A C 0.107 177.691 177.584 -0.001 0.000 1.072 85 A CA -0.246 51.816 52.037 0.042 0.000 0.761 85 A CB 0.155 19.199 19.000 0.074 0.000 1.004 85 A HN 0.877 nan 8.150 nan 0.000 0.499 86 V N 4.891 124.775 119.914 -0.049 0.000 2.760 86 V HA 0.758 4.880 4.120 0.004 0.000 0.309 86 V C -0.981 175.011 176.094 -0.170 0.000 1.077 86 V CA -0.766 61.476 62.300 -0.097 0.000 0.910 86 V CB 1.634 33.401 31.823 -0.092 0.000 1.008 86 V HN 0.807 nan 8.190 nan 0.000 0.424 87 L N 6.714 127.801 121.223 -0.227 0.000 2.370 87 L HA 0.705 5.047 4.340 0.004 0.000 0.266 87 L C -0.525 176.163 176.870 -0.303 0.000 1.002 87 L CA -0.963 53.684 54.840 -0.322 0.000 0.818 87 L CB 2.038 43.817 42.059 -0.466 0.000 1.325 87 L HN 0.769 nan 8.230 nan 0.000 0.418 88 I N 0.031 120.417 120.570 -0.307 0.000 2.390 88 I HA 0.487 4.659 4.170 0.004 0.000 0.283 88 I C -0.368 175.615 176.117 -0.223 0.000 1.016 88 I CA -0.949 60.131 61.300 -0.365 0.000 1.151 88 I CB 1.613 39.314 38.000 -0.498 0.000 1.293 88 I HN 0.252 nan 8.210 nan 0.000 0.458 89 V N 4.988 124.800 119.914 -0.171 0.000 2.479 89 V HA 0.363 4.485 4.120 0.004 0.000 0.281 89 V C 0.834 176.922 176.094 -0.011 0.000 1.031 89 V CA 0.363 62.616 62.300 -0.078 0.000 1.038 89 V CB -0.171 31.620 31.823 -0.054 0.000 0.981 89 V HN 0.953 nan 8.190 nan 0.000 0.478 100 T N 0.661 115.142 114.554 -0.121 0.000 2.922 100 T HA 0.683 5.035 4.350 0.004 0.000 0.285 100 T C -0.936 173.645 174.700 -0.199 0.000 1.005 100 T CA -0.076 62.019 62.100 -0.010 0.000 1.061 100 T CB 1.445 70.318 68.868 0.009 0.000 1.007 100 T HN 0.445 nan 8.240 nan 0.000 0.502 101 Y N 0.960 121.265 120.300 0.008 0.000 2.429 101 Y HA 0.489 5.041 4.550 0.003 0.000 0.342 101 Y C 0.165 175.963 175.900 -0.170 0.000 1.004 101 Y CA -1.264 56.790 58.100 -0.076 0.000 1.075 101 Y CB 1.205 39.665 38.460 0.001 0.000 1.214 101 Y HN 0.317 nan 8.280 nan 0.000 0.455 102 L N 0.851 121.990 121.223 -0.140 0.000 2.948 102 L HA 0.295 4.637 4.340 0.004 0.000 0.259 102 L C -0.201 176.528 176.870 -0.235 0.000 1.136 102 L CA 0.078 54.832 54.840 -0.144 0.000 0.959 102 L CB 0.071 42.081 42.059 -0.081 0.000 1.370 102 L HN 0.288 nan 8.230 nan 0.000 0.552 103 V N 0.801 120.544 119.914 -0.285 0.000 2.311 103 V HA 0.309 4.431 4.120 0.004 0.000 0.275 103 V C 0.663 176.604 176.094 -0.256 0.000 1.022 103 V CA -0.381 61.811 62.300 -0.180 0.000 0.830 103 V CB 0.655 32.449 31.823 -0.050 0.000 1.012 103 V HN 0.283 nan 8.190 nan 0.000 0.452 104 H N 4.014 123.131 119.070 0.079 0.000 2.557 104 H HA 0.157 4.715 4.556 0.003 0.000 0.281 104 H C -0.661 174.692 175.328 0.041 0.000 0.990 104 H CA 0.337 56.415 56.048 0.050 0.000 1.278 104 H CB -0.586 29.190 29.762 0.022 0.000 1.451 104 H HN 0.487 nan 8.280 nan 0.000 0.516 105 P HA 0.027 nan 4.420 nan 0.000 0.236 105 P C 0.705 178.087 177.300 0.137 0.000 1.172 105 P CA 1.200 64.388 63.100 0.148 0.000 0.759 105 P CB 0.137 31.947 31.700 0.184 0.000 0.843 106 G N -0.995 107.887 108.800 0.136 0.000 2.584 106 G HA2 0.021 3.984 3.960 0.004 0.000 0.229 106 G HA3 0.021 3.984 3.960 0.004 0.000 0.229 106 G C 0.373 175.432 174.900 0.265 0.000 1.320 106 G CA -0.023 45.151 45.100 0.123 0.000 0.891 106 G HN 0.448 nan 8.290 nan 0.000 0.573 107 A N -2.712 120.279 122.820 0.286 0.000 1.889 107 A HA 0.390 4.712 4.320 0.004 0.000 0.204 107 A C 1.377 179.177 177.584 0.361 0.000 1.739 107 A CA 1.370 53.638 52.037 0.386 0.000 1.589 107 A CB -0.539 18.587 19.000 0.211 0.000 1.485 107 A HN 1.560 nan 8.150 nan 0.000 0.472 108 D N 1.880 122.421 120.400 0.234 0.000 2.363 108 D HA -0.033 4.610 4.640 0.004 0.000 0.226 108 D C 1.419 177.806 176.300 0.146 0.000 1.020 108 D CA 1.694 55.824 54.000 0.216 0.000 0.892 108 D CB -0.865 40.073 40.800 0.230 0.000 0.900 108 D HN 0.536 nan 8.370 nan 0.000 0.531 109 T N -3.287 111.311 114.554 0.075 0.000 3.113 109 T HA -0.031 4.322 4.350 0.004 0.000 0.256 109 T C 1.206 175.780 174.700 -0.210 0.000 1.131 109 T CA 0.086 62.122 62.100 -0.106 0.000 1.074 109 T CB -0.599 68.127 68.868 -0.237 0.000 0.944 109 T HN 0.102 nan 8.240 nan 0.000 0.516 110 Y N 0.782 121.109 120.300 0.044 0.000 2.462 110 Y HA 0.459 5.011 4.550 0.003 0.000 0.261 110 Y C 1.384 177.306 175.900 0.036 0.000 1.146 110 Y CA -0.837 57.284 58.100 0.036 0.000 1.283 110 Y CB 0.116 38.599 38.460 0.038 0.000 1.090 110 Y HN 0.129 nan 8.280 nan 0.000 0.526 111 V N 1.816 121.826 119.914 0.161 0.000 2.673 111 V HA 0.167 4.289 4.120 0.004 0.000 0.303 111 V C 0.286 176.421 176.094 0.069 0.000 1.046 111 V CA 0.201 62.568 62.300 0.112 0.000 1.126 111 V CB 0.502 32.377 31.823 0.088 0.000 0.934 111 V HN 0.344 nan 8.190 nan 0.000 0.487 112 S N 5.312 121.047 115.700 0.057 0.000 2.677 112 S HA 0.664 5.137 4.470 0.004 0.000 0.304 112 S C -2.151 172.451 174.600 0.003 0.000 1.108 112 S CA -1.272 56.945 58.200 0.027 0.000 0.944 112 S CB 1.863 65.083 63.200 0.033 0.000 1.127 112 S HN 0.493 nan 8.310 nan 0.000 0.511 113 P HA -0.077 nan 4.420 nan 0.000 0.218 113 P C 0.840 178.106 177.300 -0.058 0.000 1.146 113 P CA 1.229 64.298 63.100 -0.051 0.000 0.813 113 P CB -0.061 31.604 31.700 -0.058 0.000 0.778 114 Q N -1.012 118.770 119.800 -0.030 0.000 2.436 114 Q HA -0.087 4.255 4.340 0.004 0.000 0.209 114 Q C 0.963 176.960 176.000 -0.004 0.000 0.965 114 Q CA 1.068 56.856 55.803 -0.024 0.000 0.910 114 Q CB -0.694 28.039 28.738 -0.008 0.000 0.980 114 Q HN 0.306 nan 8.270 nan 0.000 0.491 115 D N -0.785 119.621 120.400 0.009 0.000 2.349 115 D HA 0.090 4.733 4.640 0.004 0.000 0.214 115 D C -0.313 176.012 176.300 0.042 0.000 1.063 115 D CA 0.098 54.136 54.000 0.063 0.000 0.847 115 D CB 0.302 41.148 40.800 0.077 0.000 0.933 115 D HN 0.213 nan 8.370 nan 0.000 0.513 116 L N 2.785 123.945 121.223 -0.106 0.000 2.331 116 L HA 0.295 4.638 4.340 0.004 0.000 0.278 116 L C -1.693 174.815 176.870 -0.603 0.000 1.106 116 L CA -1.547 53.087 54.840 -0.343 0.000 0.824 116 L CB 0.516 42.373 42.059 -0.336 0.000 1.142 116 L HN -0.151 nan 8.230 nan 0.000 0.443 117 P HA 0.349 nan 4.420 nan 0.000 0.289 117 P C -2.712 173.887 177.300 -1.169 0.000 1.299 117 P CA -1.534 60.787 63.100 -1.299 0.000 0.766 117 P CB -0.247 30.054 31.700 -2.331 0.000 1.226 118 P HA 0.351 nan 4.420 nan 0.000 0.290 118 P C -0.890 176.067 177.300 -0.571 0.000 1.276 118 P CA -0.044 62.714 63.100 -0.569 0.000 0.808 118 P CB 0.209 31.763 31.700 -0.243 0.000 0.966 119 F N 0.729 120.543 119.950 -0.226 0.000 2.397 119 F HA 0.710 5.239 4.527 0.004 0.000 0.331 119 F C 1.409 177.170 175.800 -0.064 0.000 1.090 119 F CA -0.410 57.498 58.000 -0.153 0.000 1.065 119 F CB 0.568 39.451 39.000 -0.196 0.000 1.184 119 F HN 0.173 nan 8.300 nan 0.000 0.499 120 R N 1.444 122.090 120.500 0.243 0.000 2.787 120 R HA 0.518 4.860 4.340 0.004 0.000 0.271 120 R C -0.327 175.978 176.300 0.008 0.000 0.993 120 R CA -1.054 55.103 56.100 0.096 0.000 0.993 120 R CB 0.683 31.054 30.300 0.118 0.000 1.155 120 R HN 0.785 nan 8.270 nan 0.000 0.486 121 Q N 0.266 119.976 119.800 -0.150 0.000 2.428 121 Q HA 0.071 4.413 4.340 0.004 0.000 0.276 121 Q C -0.510 175.332 176.000 -0.263 0.000 1.059 121 Q CA 0.743 56.328 55.803 -0.363 0.000 0.923 121 Q CB 0.096 28.428 28.738 -0.676 0.000 1.283 121 Q HN 0.797 nan 8.270 nan 0.000 0.447 122 Y N -1.593 118.589 120.300 -0.195 0.000 4.916 122 Y HA -0.308 4.244 4.550 0.004 0.000 0.247 122 Y C -0.014 175.935 175.900 0.082 0.000 0.962 122 Y CA 1.154 59.219 58.100 -0.057 0.000 1.933 122 Y CB -1.927 36.634 38.460 0.167 0.000 1.451 122 Y HN 0.668 nan 8.280 nan 0.000 0.539 123 E N -0.731 119.555 120.200 0.142 0.000 2.374 123 E HA 0.227 4.579 4.350 0.004 0.000 0.260 123 E C -0.379 176.329 176.600 0.179 0.000 1.101 123 E CA -0.381 56.176 56.400 0.262 0.000 0.907 123 E CB 0.470 30.370 29.700 0.333 0.000 1.014 123 E HN 0.220 nan 8.360 nan 0.000 0.427 124 W N 2.323 123.793 121.300 0.283 0.000 2.573 124 W HA 0.370 5.032 4.660 0.003 0.000 0.326 124 W C -0.875 175.841 176.519 0.329 0.000 1.049 124 W CA -0.461 57.053 57.345 0.282 0.000 1.220 124 W CB 0.866 30.437 29.460 0.184 0.000 1.373 124 W HN 0.327 nan 8.180 nan 0.000 0.507 125 F N 4.954 125.109 119.950 0.342 0.000 2.482 125 F HA 0.470 4.999 4.527 0.003 0.000 0.331 125 F C -1.276 174.798 175.800 0.457 0.000 1.115 125 F CA -1.491 56.675 58.000 0.277 0.000 0.955 125 F CB 0.777 39.748 39.000 -0.047 0.000 1.136 125 F HN 0.294 nan 8.300 nan 0.000 0.452 126 Y N 7.788 127.890 120.300 -0.329 0.000 2.499 126 Y HA 0.720 5.273 4.550 0.004 0.000 0.347 126 Y C -1.776 174.056 175.900 -0.113 0.000 0.987 126 Y CA -1.519 56.524 58.100 -0.096 0.000 1.044 126 Y CB 1.421 39.866 38.460 -0.025 0.000 1.245 126 Y HN 0.602 nan 8.280 nan 0.000 0.461 127 F N 1.384 120.673 119.950 -1.102 0.000 2.842 127 F HA 0.753 5.282 4.527 0.004 0.000 0.319 127 F C -1.435 173.962 175.800 -0.671 0.000 1.159 127 F CA -0.452 57.107 58.000 -0.734 0.000 0.902 127 F CB 0.430 39.332 39.000 -0.163 0.000 1.311 127 F HN 0.576 nan 8.300 nan 0.000 0.453 128 S N -0.532 114.999 115.700 -0.282 0.000 2.851 128 S HA 0.567 5.039 4.470 0.004 0.000 0.313 128 S C 0.050 174.760 174.600 0.183 0.000 1.163 128 S CA -0.053 57.948 58.200 -0.331 0.000 0.850 128 S CB 0.980 64.040 63.200 -0.233 0.000 1.245 128 S HN 0.846 nan 8.310 nan 0.000 0.558 129 S N 0.605 116.399 115.700 0.156 0.000 2.402 129 S HA -0.001 4.471 4.470 0.004 0.000 0.229 129 S C 1.805 176.653 174.600 0.412 0.000 1.021 129 S CA 1.285 59.752 58.200 0.444 0.000 0.974 129 S CB -0.907 62.526 63.200 0.388 0.000 0.800 129 S HN 0.580 nan 8.310 nan 0.000 0.484 130 I N 2.049 122.767 120.570 0.246 0.000 2.091 130 I HA -0.194 3.978 4.170 0.004 0.000 0.239 130 I C 2.783 178.956 176.117 0.094 0.000 1.061 130 I CA 1.478 62.867 61.300 0.148 0.000 1.317 130 I CB -1.142 36.943 38.000 0.141 0.000 1.031 130 I HN 0.405 nan 8.210 nan 0.000 0.401 131 G N 0.622 109.519 108.800 0.162 0.000 2.527 131 G HA2 -0.136 3.826 3.960 0.004 0.000 0.219 131 G HA3 -0.136 3.826 3.960 0.004 0.000 0.219 131 G C 1.573 176.543 174.900 0.116 0.000 1.117 131 G CA 0.342 45.528 45.100 0.143 0.000 0.759 131 G HN 0.319 nan 8.290 nan 0.000 0.556 132 L N 0.003 121.330 121.223 0.173 0.000 2.567 132 L HA 0.068 4.410 4.340 0.004 0.000 0.225 132 L C 2.746 179.513 176.870 -0.172 0.000 1.119 132 L CA 0.168 55.103 54.840 0.157 0.000 0.871 132 L CB -0.209 42.108 42.059 0.430 0.000 1.036 132 L HN 0.136 nan 8.230 nan 0.000 0.459 133 T N -0.660 113.594 114.554 -0.500 0.000 2.545 133 T HA -0.140 4.213 4.350 0.004 0.000 0.261 133 T C 0.616 174.948 174.700 -0.613 0.000 1.097 133 T CA 0.983 62.419 62.100 -1.107 0.000 1.189 133 T CB -0.100 68.214 68.868 -0.924 0.000 0.863 133 T HN 0.285 nan 8.240 nan 0.000 0.405 134 D N 1.120 121.306 120.400 -0.358 0.000 2.308 134 D HA 0.138 4.780 4.640 0.004 0.000 0.251 134 D C 0.772 176.969 176.300 -0.171 0.000 1.127 134 D CA -0.102 53.752 54.000 -0.242 0.000 0.876 134 D CB 1.048 41.715 40.800 -0.223 0.000 1.176 134 D HN 0.122 nan 8.370 nan 0.000 0.446 135 R N 2.500 122.923 120.500 -0.129 0.000 2.377 135 R HA -0.050 4.292 4.340 0.004 0.000 0.207 135 R C -1.128 175.124 176.300 -0.080 0.000 1.075 135 R CA 0.384 56.437 56.100 -0.079 0.000 1.035 135 R CB -0.083 30.190 30.300 -0.045 0.000 0.857 135 R HN 0.325 nan 8.270 nan 0.000 0.475 136 P HA 0.097 nan 4.420 nan 0.000 0.230 136 P C 0.153 177.413 177.300 -0.065 0.000 1.168 136 P CA 0.881 63.916 63.100 -0.110 0.000 0.793 136 P CB 0.552 32.105 31.700 -0.245 0.000 0.851 137 A N -0.683 122.092 122.820 -0.074 0.000 2.192 137 A HA 0.100 4.423 4.320 0.004 0.000 0.208 137 A C 2.146 179.717 177.584 -0.020 0.000 1.220 137 A CA -0.020 51.999 52.037 -0.030 0.000 0.900 137 A CB -0.622 18.367 19.000 -0.018 0.000 0.937 137 A HN -0.070 nan 8.150 nan 0.000 0.487 138 R N 0.561 121.043 120.500 -0.030 0.000 2.154 138 R HA -0.231 4.111 4.340 0.004 0.000 0.248 138 R C 1.280 177.567 176.300 -0.022 0.000 1.155 138 R CA 2.120 58.218 56.100 -0.004 0.000 0.979 138 R CB -0.156 30.145 30.300 0.002 0.000 0.869 138 R HN 0.485 nan 8.270 nan 0.000 0.452 139 E N 0.022 120.203 120.200 -0.031 0.000 2.152 139 E HA -0.035 4.317 4.350 0.004 0.000 0.192 139 E C 1.830 178.393 176.600 -0.062 0.000 0.983 139 E CA 1.201 57.575 56.400 -0.045 0.000 0.818 139 E CB -0.056 29.623 29.700 -0.034 0.000 0.758 139 E HN 0.493 nan 8.360 nan 0.000 0.467 140 A N 0.072 122.868 122.820 -0.040 0.000 1.933 140 A HA -0.197 4.125 4.320 0.004 0.000 0.218 140 A C 2.272 179.830 177.584 -0.042 0.000 1.175 140 A CA 1.296 53.316 52.037 -0.030 0.000 0.628 140 A CB -0.805 18.201 19.000 0.010 0.000 0.814 140 A HN 0.399 nan 8.150 nan 0.000 0.444 141 C N -0.915 118.342 119.300 -0.073 0.000 2.476 141 C HA 0.041 4.503 4.460 0.004 0.000 0.278 141 C C 2.608 177.320 174.990 -0.464 0.000 1.274 141 C CA 0.864 59.753 59.018 -0.215 0.000 1.713 141 C CB -1.426 26.167 27.740 -0.245 0.000 2.039 141 C HN 0.613 nan 8.230 nan 0.000 0.484 142 L N 0.698 121.729 121.223 -0.320 0.000 2.109 142 L HA -0.086 4.257 4.340 0.004 0.000 0.207 142 L C 2.711 179.432 176.870 -0.248 0.000 1.086 142 L CA 1.318 55.992 54.840 -0.278 0.000 0.760 142 L CB -0.667 41.309 42.059 -0.138 0.000 0.910 142 L HN 0.290 nan 8.230 nan 0.000 0.437 143 E N 0.842 120.920 120.200 -0.204 0.000 2.047 143 E HA -0.134 4.218 4.350 0.004 0.000 0.191 143 E C 2.101 178.543 176.600 -0.264 0.000 0.987 143 E CA 1.535 57.827 56.400 -0.180 0.000 0.799 143 E CB -0.479 29.145 29.700 -0.127 0.000 0.752 143 E HN 0.281 nan 8.360 nan 0.000 0.449 144 G N 0.557 109.144 108.800 -0.354 0.000 2.446 144 G HA2 -0.263 3.699 3.960 0.004 0.000 0.217 144 G HA3 -0.263 3.699 3.960 0.004 0.000 0.217 144 G C 1.755 175.962 174.900 -1.156 0.000 1.168 144 G CA 1.582 46.290 45.100 -0.653 0.000 0.771 144 G HN 0.470 nan 8.290 nan 0.000 0.551 145 A N 0.646 122.849 122.820 -1.027 0.000 1.883 145 A HA -0.097 4.225 4.320 0.004 0.000 0.217 145 A C 2.337 179.686 177.584 -0.393 0.000 1.186 145 A CA 2.047 53.708 52.037 -0.627 0.000 0.624 145 A CB -0.544 18.326 19.000 -0.217 0.000 0.822 145 A HN 0.381 nan 8.150 nan 0.000 0.444 146 R N -0.245 120.077 120.500 -0.297 0.000 2.083 146 R HA -0.105 4.238 4.340 0.004 0.000 0.237 146 R C 1.134 177.323 176.300 -0.185 0.000 1.137 146 R CA 1.014 57.001 56.100 -0.189 0.000 0.951 146 R CB -0.192 30.020 30.300 -0.146 0.000 0.851 146 R HN 0.546 nan 8.270 nan 0.000 0.434 150 E N 1.430 121.558 120.200 -0.120 0.000 2.110 150 E HA -0.018 4.335 4.350 0.004 0.000 0.193 150 E C 1.493 178.036 176.600 -0.096 0.000 0.988 150 E CA 1.385 57.730 56.400 -0.091 0.000 0.804 150 E CB 0.088 29.744 29.700 -0.074 0.000 0.745 150 E HN 0.282 nan 8.360 nan 0.000 0.458 151 A N 0.367 123.127 122.820 -0.100 0.000 2.209 151 A HA 0.122 4.444 4.320 0.004 0.000 0.212 151 A C 1.635 179.122 177.584 -0.163 0.000 1.158 151 A CA 1.048 53.027 52.037 -0.096 0.000 0.742 151 A CB -0.339 18.645 19.000 -0.027 0.000 0.790 151 A HN 0.344 nan 8.150 nan 0.000 0.472 152 G N -2.213 106.468 108.800 -0.199 0.000 2.142 152 G HA2 0.046 4.009 3.960 0.004 0.000 0.225 152 G HA3 0.046 4.009 3.960 0.004 0.000 0.225 152 G C 0.561 175.212 174.900 -0.415 0.000 1.015 152 G CA 0.284 45.230 45.100 -0.256 0.000 0.716 152 G HN 1.313 nan 8.290 nan 0.000 0.508 153 G N -1.354 107.195 108.800 -0.419 0.000 2.531 153 G HA2 0.712 4.674 3.960 0.004 0.000 0.313 153 G HA3 0.712 4.674 3.960 0.004 0.000 0.313 153 G C -0.676 173.769 174.900 -0.757 0.000 1.238 153 G CA -1.047 43.723 45.100 -0.549 0.000 0.994 153 G HN 0.277 nan 8.290 nan 0.000 0.493 154 Y N -1.887 118.139 120.300 -0.456 0.000 2.549 154 Y HA 0.603 5.155 4.550 0.004 0.000 0.339 154 Y C 0.041 175.725 175.900 -0.360 0.000 1.053 154 Y CA -0.967 56.711 58.100 -0.704 0.000 1.105 154 Y CB 2.537 39.811 38.460 -1.976 0.000 1.258 154 Y HN 0.277 nan 8.280 nan 0.000 0.478 155 V N 3.139 123.083 119.914 0.050 0.000 2.638 155 V HA 0.384 4.506 4.120 0.004 0.000 0.306 155 V C -1.350 175.002 176.094 0.430 0.000 1.052 155 V CA -0.729 61.774 62.300 0.338 0.000 0.885 155 V CB 2.025 34.056 31.823 0.346 0.000 0.999 155 V HN 0.520 nan 8.190 nan 0.000 0.424 156 L N 5.818 127.342 121.223 0.501 0.000 2.324 156 L HA 0.603 4.945 4.340 0.004 0.000 0.274 156 L C -1.031 175.909 176.870 0.117 0.000 1.012 156 L CA -0.184 54.870 54.840 0.357 0.000 0.859 156 L CB 0.827 43.103 42.059 0.362 0.000 1.224 156 L HN 0.559 nan 8.230 nan 0.000 0.429 157 F N 4.300 124.165 119.950 -0.141 0.000 2.411 157 F HA 0.417 4.946 4.527 0.003 0.000 0.355 157 F C -0.179 175.429 175.800 -0.320 0.000 1.117 157 F CA -0.686 57.008 58.000 -0.510 0.000 1.139 157 F CB 0.750 39.479 39.000 -0.450 0.000 1.120 157 F HN 0.607 nan 8.300 nan 0.000 0.493 158 D N 5.963 125.712 120.400 -1.084 0.000 2.454 158 D HA 0.143 4.785 4.640 0.004 0.000 0.225 158 D C -0.982 174.677 176.300 -1.068 0.000 1.081 158 D CA -0.402 53.146 54.000 -0.753 0.000 0.864 158 D CB 1.189 41.818 40.800 -0.284 0.000 1.040 158 D HN 0.395 nan 8.370 nan 0.000 0.517 159 V N 5.087 124.408 119.914 -0.989 0.000 2.400 159 V HA 0.109 4.231 4.120 0.004 0.000 0.263 159 V C -0.279 175.641 176.094 -0.291 0.000 1.026 159 V CA 0.138 62.062 62.300 -0.628 0.000 1.077 159 V CB -0.535 31.166 31.823 -0.203 0.000 1.054 159 V HN 0.599 nan 8.190 nan 0.000 0.477 160 N N 5.239 123.821 118.700 -0.196 0.000 2.678 160 N HA 0.530 5.272 4.740 0.004 0.000 0.231 160 N C -0.160 175.371 175.510 0.035 0.000 1.038 160 N CA -0.449 52.565 53.050 -0.061 0.000 0.932 160 N CB 1.021 39.499 38.487 -0.016 0.000 1.176 160 N HN 0.841 nan 8.380 nan 0.000 0.511 161 L N 2.343 123.572 121.223 0.011 0.000 2.490 161 L HA 0.386 4.729 4.340 0.004 0.000 0.274 161 L C 0.776 177.701 176.870 0.091 0.000 1.201 161 L CA 0.310 55.174 54.840 0.040 0.000 0.869 161 L CB -0.251 41.795 42.059 -0.021 0.000 1.123 161 L HN 0.791 nan 8.230 nan 0.000 0.484 162 R N 2.177 122.774 120.500 0.161 0.000 2.606 162 R HA 0.152 4.495 4.340 0.004 0.000 0.202 162 R C 1.116 177.584 176.300 0.280 0.000 1.371 162 R CA 0.286 56.501 56.100 0.191 0.000 1.355 162 R CB 0.261 30.682 30.300 0.202 0.000 1.477 162 R HN 0.876 nan 8.270 nan 0.000 0.775 163 S N 0.760 116.557 115.700 0.161 0.000 2.461 163 S HA -0.183 4.290 4.470 0.004 0.000 0.246 163 S C 0.877 175.583 174.600 0.176 0.000 1.007 163 S CA 1.404 59.690 58.200 0.142 0.000 0.976 163 S CB -0.075 63.134 63.200 0.015 0.000 0.763 163 S HN 0.271 nan 8.310 nan 0.000 0.508 167 G N 0.696 109.598 108.800 0.170 0.000 2.417 167 G HA2 -0.095 3.867 3.960 0.004 0.000 0.212 167 G HA3 -0.095 3.867 3.960 0.004 0.000 0.212 167 G C 0.143 175.119 174.900 0.127 0.000 1.187 167 G CA 0.249 45.405 45.100 0.092 0.000 0.804 167 G HN 0.414 nan 8.290 nan 0.000 0.534 168 N N 0.762 119.573 118.700 0.185 0.000 2.801 168 N HA 0.177 4.919 4.740 0.004 0.000 0.235 168 N C 0.511 176.116 175.510 0.158 0.000 1.069 168 N CA -0.235 52.904 53.050 0.148 0.000 0.946 168 N CB 0.459 39.025 38.487 0.131 0.000 1.212 168 N HN -0.074 nan 8.380 nan 0.000 0.509 169 T N 1.031 115.637 114.554 0.085 0.000 3.118 169 T HA -0.085 4.268 4.350 0.004 0.000 0.269 169 T C 0.589 175.244 174.700 -0.075 0.000 1.166 169 T CA 0.691 62.773 62.100 -0.031 0.000 1.073 169 T CB -0.050 68.795 68.868 -0.039 0.000 0.884 169 T HN 0.514 nan 8.240 nan 0.000 0.550 170 D N 1.332 121.725 120.400 -0.012 0.000 2.249 170 D HA -0.005 4.638 4.640 0.004 0.000 0.205 170 D C 2.066 178.351 176.300 -0.025 0.000 0.962 170 D CA 0.642 54.633 54.000 -0.015 0.000 0.860 170 D CB 0.028 40.836 40.800 0.014 0.000 0.955 170 D HN 0.547 nan 8.370 nan 0.000 0.505 171 E N 0.559 120.759 120.200 -0.001 0.000 2.072 171 E HA -0.046 4.306 4.350 0.004 0.000 0.190 171 E C 2.240 178.761 176.600 -0.132 0.000 0.982 171 E CA 0.147 56.562 56.400 0.025 0.000 0.803 171 E CB 0.140 29.981 29.700 0.235 0.000 0.755 171 E HN 0.240 nan 8.360 nan 0.000 0.453 172 I N 1.499 121.791 120.570 -0.463 0.000 2.132 172 I HA -0.332 3.840 4.170 0.004 0.000 0.238 172 I C -0.647 175.327 176.117 -0.238 0.000 1.012 172 I CA 1.880 62.783 61.300 -0.661 0.000 1.288 172 I CB -1.599 35.931 38.000 -0.783 0.000 0.997 172 I HN 0.105 nan 8.210 nan 0.000 0.402 173 P HA -0.210 nan 4.420 nan 0.000 0.215 173 P C 1.448 178.759 177.300 0.019 0.000 1.157 173 P CA 1.594 64.695 63.100 0.002 0.000 0.874 173 P CB 0.018 31.732 31.700 0.023 0.000 0.790 174 E N -0.376 119.825 120.200 0.001 0.000 2.023 174 E HA -0.184 4.168 4.350 0.004 0.000 0.196 174 E C 1.923 178.536 176.600 0.022 0.000 1.003 174 E CA 1.400 57.808 56.400 0.014 0.000 0.809 174 E CB -1.189 28.524 29.700 0.021 0.000 0.755 174 E HN -0.078 nan 8.360 nan 0.000 0.449 175 L N 0.733 121.984 121.223 0.046 0.000 2.012 175 L HA -0.198 4.144 4.340 0.004 0.000 0.210 175 L C 2.529 179.411 176.870 0.021 0.000 1.073 175 L CA 1.462 56.350 54.840 0.081 0.000 0.748 175 L CB -1.487 40.703 42.059 0.219 0.000 0.891 175 L HN 0.299 nan 8.230 nan 0.000 0.431 176 I N 0.188 120.790 120.570 0.053 0.000 2.118 176 I HA -0.324 3.848 4.170 0.004 0.000 0.241 176 I C 2.749 178.859 176.117 -0.012 0.000 1.070 176 I CA 1.711 63.059 61.300 0.081 0.000 1.327 176 I CB -1.242 36.880 38.000 0.202 0.000 1.034 176 I HN 0.203 nan 8.210 nan 0.000 0.405 177 A N 0.752 123.578 122.820 0.010 0.000 1.883 177 A HA -0.221 4.101 4.320 0.004 0.000 0.217 177 A C 2.314 179.868 177.584 -0.050 0.000 1.186 177 A CA 1.514 53.535 52.037 -0.027 0.000 0.624 177 A CB -0.476 18.509 19.000 -0.024 0.000 0.822 177 A HN 0.290 nan 8.150 nan 0.000 0.444 178 R N 0.110 120.581 120.500 -0.049 0.000 2.148 178 R HA 0.007 4.349 4.340 0.004 0.000 0.227 178 R C 2.331 178.577 176.300 -0.091 0.000 1.103 178 R CA 1.314 57.384 56.100 -0.050 0.000 0.983 178 R CB -1.173 29.111 30.300 -0.027 0.000 0.874 178 R HN 0.558 nan 8.270 nan 0.000 0.451 179 S N 1.086 116.660 115.700 -0.209 0.000 2.355 179 S HA -0.061 4.411 4.470 0.004 0.000 0.222 179 S C 2.046 176.473 174.600 -0.289 0.000 1.031 179 S CA 1.169 59.107 58.200 -0.437 0.000 0.993 179 S CB -0.145 62.164 63.200 -1.486 0.000 0.859 179 S HN 0.456 nan 8.310 nan 0.000 0.453 180 A N 1.582 124.300 122.820 -0.170 0.000 1.972 180 A HA 0.118 4.440 4.320 0.004 0.000 0.219 180 A C 2.318 179.919 177.584 0.029 0.000 1.169 180 A CA 1.630 53.675 52.037 0.012 0.000 0.635 180 A CB -1.001 18.030 19.000 0.051 0.000 0.810 180 A HN 0.498 nan 8.150 nan 0.000 0.446 181 A N -0.162 122.655 122.820 -0.005 0.000 1.883 181 A HA -0.090 4.233 4.320 0.004 0.000 0.217 181 A C 2.185 179.787 177.584 0.030 0.000 1.186 181 A CA 1.640 53.683 52.037 0.010 0.000 0.624 181 A CB -0.569 18.426 19.000 -0.009 0.000 0.822 181 A HN 0.479 nan 8.150 nan 0.000 0.444 182 L N -0.784 120.457 121.223 0.029 0.000 2.095 182 L HA 0.060 4.403 4.340 0.004 0.000 0.204 182 L C 1.829 178.765 176.870 0.110 0.000 1.080 182 L CA 0.243 55.114 54.840 0.052 0.000 0.759 182 L CB -0.698 41.390 42.059 0.048 0.000 0.914 182 L HN 0.414 nan 8.230 nan 0.000 0.439 183 A N -0.474 122.439 122.820 0.155 0.000 2.492 183 A HA 0.096 4.418 4.320 0.004 0.000 0.236 183 A C 1.318 179.026 177.584 0.207 0.000 1.078 183 A CA 0.420 52.589 52.037 0.220 0.000 0.773 183 A CB 0.403 19.553 19.000 0.250 0.000 1.023 183 A HN 0.230 nan 8.150 nan 0.000 0.504 184 S N -0.010 115.835 115.700 0.242 0.000 2.460 184 S HA 0.270 4.742 4.470 0.004 0.000 0.226 184 S C 0.465 175.246 174.600 0.303 0.000 1.057 184 S CA 0.550 58.924 58.200 0.289 0.000 0.948 184 S CB -0.040 63.344 63.200 0.306 0.000 0.822 184 S HN 0.581 nan 8.310 nan 0.000 0.512 185 I N 0.900 121.621 120.570 0.251 0.000 2.533 185 I HA 0.365 4.537 4.170 0.004 0.000 0.290 185 I C -1.207 175.019 176.117 0.181 0.000 1.056 185 I CA -0.570 60.841 61.300 0.186 0.000 1.057 185 I CB 2.041 40.072 38.000 0.052 0.000 1.240 185 I HN 0.108 nan 8.210 nan 0.000 0.423 186 C N 5.214 124.613 119.300 0.165 0.000 2.382 186 C HA 0.516 4.978 4.460 0.004 0.000 0.327 186 C C -0.020 175.013 174.990 0.073 0.000 1.250 186 C CA -0.615 58.491 59.018 0.146 0.000 1.707 186 C CB 1.503 29.370 27.740 0.211 0.000 2.272 186 C HN 0.587 nan 8.230 nan 0.000 0.506 187 K N 2.619 123.011 120.400 -0.013 0.000 2.292 187 K HA 0.788 5.110 4.320 0.004 0.000 0.257 187 K C -1.513 175.028 176.600 -0.099 0.000 0.940 187 K CA -0.156 56.117 56.287 -0.022 0.000 0.811 187 K CB 1.757 34.268 32.500 0.018 0.000 1.120 187 K HN 0.610 nan 8.250 nan 0.000 0.428 188 V N 2.174 122.032 119.914 -0.094 0.000 3.114 188 V HA 0.547 4.669 4.120 0.004 0.000 0.308 188 V C -0.945 175.039 176.094 -0.185 0.000 1.168 188 V CA -0.488 61.738 62.300 -0.122 0.000 1.015 188 V CB 2.395 34.188 31.823 -0.049 0.000 1.050 188 V HN 0.978 nan 8.190 nan 0.000 0.433 189 S N 3.844 119.428 115.700 -0.193 0.000 2.654 189 S HA 0.741 5.213 4.470 0.004 0.000 0.283 189 S C 1.162 175.616 174.600 -0.242 0.000 1.180 189 S CA 0.101 58.153 58.200 -0.246 0.000 1.021 189 S CB 1.635 64.713 63.200 -0.203 0.000 1.018 189 S HN 1.801 nan 8.310 nan 0.000 0.532 190 A N 1.379 123.988 122.820 -0.351 0.000 1.865 190 A HA -0.148 4.175 4.320 0.004 0.000 0.217 190 A C 1.794 179.309 177.584 -0.115 0.000 1.191 190 A CA 2.274 54.090 52.037 -0.368 0.000 0.623 190 A CB -1.680 16.928 19.000 -0.653 0.000 0.826 190 A HN 1.041 nan 8.150 nan 0.000 0.444 191 D N -0.534 119.798 120.400 -0.114 0.000 2.149 191 D HA -0.213 4.429 4.640 0.004 0.000 0.194 191 D C 1.801 178.060 176.300 -0.068 0.000 1.001 191 D CA 2.016 55.978 54.000 -0.063 0.000 0.849 191 D CB -0.253 40.506 40.800 -0.069 0.000 0.939 191 D HN 0.658 nan 8.370 nan 0.000 0.449 192 E N -0.624 119.520 120.200 -0.094 0.000 2.106 192 E HA -0.066 4.286 4.350 0.004 0.000 0.192 192 E C 2.268 178.794 176.600 -0.124 0.000 0.984 192 E CA 0.386 56.725 56.400 -0.102 0.000 0.806 192 E CB -0.055 29.582 29.700 -0.104 0.000 0.750 192 E HN 0.394 nan 8.360 nan 0.000 0.458 193 L N 0.264 121.432 121.223 -0.091 0.000 2.265 193 L HA -0.203 4.139 4.340 0.004 0.000 0.215 193 L C 2.140 178.944 176.870 -0.109 0.000 1.117 193 L CA 0.473 55.257 54.840 -0.094 0.000 0.782 193 L CB -0.273 41.820 42.059 0.057 0.000 0.914 193 L HN 0.358 nan 8.230 nan 0.000 0.441 194 C N -0.881 118.384 119.300 -0.058 0.000 2.538 194 C HA -0.057 4.405 4.460 0.004 0.000 0.281 194 C C 2.711 177.645 174.990 -0.095 0.000 1.320 194 C CA -0.041 58.947 59.018 -0.051 0.000 1.714 194 C CB -0.538 27.195 27.740 -0.012 0.000 2.095 194 C HN 0.522 nan 8.230 nan 0.000 0.497 195 Q N 0.877 120.615 119.800 -0.102 0.000 2.181 195 Q HA -0.140 4.203 4.340 0.004 0.000 0.205 195 Q C 2.018 177.929 176.000 -0.149 0.000 0.980 195 Q CA 1.296 57.035 55.803 -0.106 0.000 0.862 195 Q CB -0.256 28.425 28.738 -0.096 0.000 0.905 195 Q HN 0.665 nan 8.270 nan 0.000 0.429 196 L N 0.217 121.295 121.223 -0.241 0.000 2.068 196 L HA -0.121 4.222 4.340 0.004 0.000 0.204 196 L C 2.663 179.338 176.870 -0.324 0.000 1.076 196 L CA 1.373 55.996 54.840 -0.363 0.000 0.753 196 L CB -0.332 41.285 42.059 -0.737 0.000 0.910 196 L HN 0.271 nan 8.230 nan 0.000 0.439 197 S N -1.490 114.023 115.700 -0.312 0.000 2.412 197 S HA 0.193 4.665 4.470 0.004 0.000 0.223 197 S C 1.607 176.175 174.600 -0.053 0.000 1.048 197 S CA 0.704 58.835 58.200 -0.116 0.000 0.954 197 S CB 0.742 63.910 63.200 -0.054 0.000 0.840 197 S HN 0.477 nan 8.310 nan 0.000 0.503 198 G N 1.366 110.126 108.800 -0.067 0.000 2.391 198 G HA2 0.020 3.982 3.960 0.004 0.000 0.204 198 G HA3 0.020 3.982 3.960 0.004 0.000 0.204 198 G C 0.399 175.279 174.900 -0.033 0.000 1.012 198 G CA -0.117 44.957 45.100 -0.043 0.000 0.651 198 G HN 1.419 nan 8.290 nan 0.000 0.494 199 A N 0.878 123.688 122.820 -0.016 0.000 2.616 199 A HA 0.442 4.764 4.320 0.004 0.000 0.234 199 A C 1.591 179.157 177.584 -0.030 0.000 1.024 199 A CA 1.634 53.667 52.037 -0.006 0.000 0.758 199 A CB 0.150 19.165 19.000 0.025 0.000 0.939 199 A HN 1.206 nan 8.150 nan 0.000 0.510 200 S N 1.226 116.879 115.700 -0.079 0.000 2.489 200 S HA 0.009 4.481 4.470 0.004 0.000 0.228 200 S C 0.489 174.922 174.600 -0.278 0.000 0.995 200 S CA 0.635 58.725 58.200 -0.182 0.000 0.934 200 S CB -0.096 62.951 63.200 -0.256 0.000 0.771 200 S HN 0.758 nan 8.310 nan 0.000 0.522 201 H N 0.952 120.009 119.070 -0.022 0.000 2.638 201 H HA 0.099 4.658 4.556 0.004 0.000 0.317 201 H C 0.646 175.915 175.328 -0.098 0.000 1.006 201 H CA -0.898 55.101 56.048 -0.081 0.000 1.222 201 H CB 0.303 29.971 29.762 -0.156 0.000 1.419 201 H HN 0.436 nan 8.280 nan 0.000 0.489 202 W N 3.774 125.120 121.300 0.077 0.000 2.331 202 W HA -0.198 4.464 4.660 0.004 0.000 0.291 202 W C 0.231 176.759 176.519 0.014 0.000 1.214 202 W CA 0.552 57.908 57.345 0.019 0.000 1.228 202 W CB -0.451 29.004 29.460 -0.007 0.000 1.135 202 W HN 0.474 nan 8.180 nan 0.000 0.537 203 Q N 1.219 120.374 119.800 -1.075 0.000 2.297 203 Q HA -0.167 4.176 4.340 0.004 0.000 0.208 203 Q C 1.631 177.424 176.000 -0.344 0.000 0.981 203 Q CA 2.247 57.427 55.803 -1.038 0.000 0.876 203 Q CB -0.513 27.595 28.738 -1.049 0.000 0.921 203 Q HN 0.272 nan 8.270 nan 0.000 0.446 204 D N -0.344 119.956 120.400 -0.168 0.000 2.149 204 D HA -0.044 4.598 4.640 0.004 0.000 0.201 204 D C 1.096 177.438 176.300 0.069 0.000 0.972 204 D CA 1.359 55.346 54.000 -0.021 0.000 0.835 204 D CB -0.071 40.740 40.800 0.018 0.000 0.966 204 D HN 0.293 nan 8.370 nan 0.000 0.476 205 A N 1.100 123.979 122.820 0.098 0.000 2.307 205 A HA 0.010 4.332 4.320 0.004 0.000 0.218 205 A C 1.806 179.507 177.584 0.195 0.000 1.228 205 A CA -0.190 51.950 52.037 0.173 0.000 0.857 205 A CB -0.438 18.642 19.000 0.133 0.000 0.897 205 A HN 0.198 nan 8.150 nan 0.000 0.495 206 R N -1.407 119.155 120.500 0.104 0.000 2.316 206 R HA -0.159 4.183 4.340 0.004 0.000 0.232 206 R C 0.119 176.327 176.300 -0.153 0.000 1.137 206 R CA 1.538 57.642 56.100 0.006 0.000 1.012 206 R CB -0.575 29.658 30.300 -0.110 0.000 0.859 206 R HN 0.506 nan 8.270 nan 0.000 0.474 207 Y N -0.977 119.432 120.300 0.182 0.000 2.555 207 Y HA 0.119 4.671 4.550 0.004 0.000 0.259 207 Y C 1.453 177.445 175.900 0.153 0.000 1.179 207 Y CA -1.318 56.868 58.100 0.144 0.000 1.230 207 Y CB -0.193 38.324 38.460 0.095 0.000 1.146 207 Y HN 0.007 nan 8.280 nan 0.000 0.526 208 Y N 0.796 121.203 120.300 0.177 0.000 2.030 208 Y HA -0.291 4.261 4.550 0.004 0.000 0.274 208 Y C 1.822 177.799 175.900 0.130 0.000 1.153 208 Y CA 1.902 60.083 58.100 0.135 0.000 1.115 208 Y CB -0.371 38.151 38.460 0.103 0.000 0.969 208 Y HN -0.002 nan 8.280 nan 0.000 0.488 209 L N 0.650 121.975 121.223 0.171 0.000 2.083 209 L HA -0.198 4.144 4.340 0.004 0.000 0.209 209 L C 2.562 179.470 176.870 0.064 0.000 1.083 209 L CA 1.666 56.551 54.840 0.074 0.000 0.752 209 L CB -1.720 40.460 42.059 0.202 0.000 0.899 209 L HN 0.340 nan 8.230 nan 0.000 0.433 210 R N 0.776 121.362 120.500 0.143 0.000 2.117 210 R HA -0.195 4.147 4.340 0.004 0.000 0.243 210 R C 1.403 177.754 176.300 0.085 0.000 1.143 210 R CA 1.626 57.822 56.100 0.159 0.000 0.968 210 R CB -0.251 30.219 30.300 0.283 0.000 0.863 210 R HN 0.403 nan 8.270 nan 0.000 0.444 211 D N 0.124 120.546 120.400 0.038 0.000 2.347 211 D HA -0.046 4.596 4.640 0.004 0.000 0.215 211 D C 1.459 177.721 176.300 -0.064 0.000 0.976 211 D CA 0.484 54.473 54.000 -0.018 0.000 0.884 211 D CB 0.159 40.937 40.800 -0.036 0.000 0.915 211 D HN 0.281 nan 8.370 nan 0.000 0.526 212 L N -0.700 120.466 121.223 -0.095 0.000 2.592 212 L HA 0.239 4.582 4.340 0.004 0.000 0.227 212 L C 1.275 178.127 176.870 -0.030 0.000 1.127 212 L CA 0.194 54.974 54.840 -0.101 0.000 0.884 212 L CB 0.355 42.307 42.059 -0.178 0.000 1.065 212 L HN 0.067 nan 8.230 nan 0.000 0.457 213 G N -0.948 107.855 108.800 0.006 0.000 2.159 213 G HA2 -0.223 3.739 3.960 0.004 0.000 0.170 213 G HA3 -0.223 3.739 3.960 0.004 0.000 0.170 213 G C -0.120 174.822 174.900 0.069 0.000 1.007 213 G CA -0.325 44.795 45.100 0.032 0.000 0.672 213 G HN 0.236 nan 8.290 nan 0.000 0.507 214 C N 1.308 120.662 119.300 0.091 0.000 2.251 214 C HA 0.667 5.130 4.460 0.004 0.000 0.323 214 C C 1.707 176.791 174.990 0.156 0.000 1.241 214 C CA 0.818 59.917 59.018 0.135 0.000 1.601 214 C CB -0.390 27.444 27.740 0.156 0.000 2.251 214 C HN 0.703 nan 8.230 nan 0.000 0.488 215 D N 2.356 122.857 120.400 0.167 0.000 2.178 215 D HA -0.015 4.627 4.640 0.004 0.000 0.201 215 D C 1.029 177.457 176.300 0.215 0.000 0.980 215 D CA 1.910 56.015 54.000 0.174 0.000 0.842 215 D CB 0.073 40.971 40.800 0.163 0.000 0.948 215 D HN 0.708 nan 8.370 nan 0.000 0.472 216 T N -0.725 113.981 114.554 0.254 0.000 2.937 216 T HA 0.495 4.847 4.350 0.004 0.000 0.297 216 T C -1.135 173.701 174.700 0.226 0.000 0.991 216 T CA -0.277 61.986 62.100 0.271 0.000 0.990 216 T CB 1.639 70.738 68.868 0.385 0.000 0.991 216 T HN 0.100 nan 8.240 nan 0.000 0.440 217 T N 5.395 120.068 114.554 0.199 0.000 2.829 217 T HA 0.622 4.974 4.350 0.004 0.000 0.280 217 T C -0.166 174.623 174.700 0.148 0.000 0.999 217 T CA -0.672 61.525 62.100 0.162 0.000 0.983 217 T CB 1.067 70.027 68.868 0.153 0.000 0.968 217 T HN 0.662 nan 8.240 nan 0.000 0.446 218 I N 3.199 123.840 120.570 0.120 0.000 2.382 218 I HA 0.391 4.563 4.170 0.004 0.000 0.285 218 I C -0.438 175.716 176.117 0.062 0.000 1.007 218 I CA -0.717 60.660 61.300 0.128 0.000 1.142 218 I CB 1.083 39.173 38.000 0.149 0.000 1.289 218 I HN 0.479 nan 8.210 nan 0.000 0.453 219 I N 5.184 125.765 120.570 0.018 0.000 2.304 219 I HA 0.149 4.321 4.170 0.004 0.000 0.291 219 I C 0.733 176.697 176.117 -0.255 0.000 1.018 219 I CA -0.090 61.130 61.300 -0.134 0.000 1.260 219 I CB 1.451 39.340 38.000 -0.186 0.000 1.390 219 I HN 0.523 nan 8.210 nan 0.000 0.475 220 S N 6.499 121.957 115.700 -0.403 0.000 2.564 220 S HA 0.398 4.871 4.470 0.004 0.000 0.278 220 S C 0.446 174.769 174.600 -0.462 0.000 1.333 220 S CA -0.114 57.724 58.200 -0.602 0.000 1.048 220 S CB 0.472 63.236 63.200 -0.727 0.000 0.900 220 S HN 0.602 nan 8.310 nan 0.000 0.505 221 L N 4.130 125.131 121.223 -0.370 0.000 3.410 221 L HA 0.350 4.692 4.340 0.004 0.000 0.309 221 L C 1.330 178.094 176.870 -0.176 0.000 1.254 221 L CA 0.014 54.670 54.840 -0.306 0.000 1.048 221 L CB -0.411 41.492 42.059 -0.260 0.000 1.442 221 L HN 1.037 nan 8.230 nan 0.000 0.615 222 G N 1.625 110.320 108.800 -0.176 0.000 2.565 222 G HA2 -0.448 3.514 3.960 0.004 0.000 0.295 222 G HA3 -0.448 3.514 3.960 0.004 0.000 0.295 222 G C 1.011 175.899 174.900 -0.021 0.000 1.165 222 G CA 0.737 45.781 45.100 -0.095 0.000 0.977 222 G HN 0.300 nan 8.290 nan 0.000 0.546 223 A N -0.609 122.210 122.820 -0.002 0.000 1.972 223 A HA 0.108 4.430 4.320 0.004 0.000 0.219 223 A C 1.809 179.429 177.584 0.060 0.000 1.169 223 A CA 2.546 54.602 52.037 0.030 0.000 0.635 223 A CB -0.473 18.542 19.000 0.024 0.000 0.810 223 A HN 0.620 nan 8.150 nan 0.000 0.446 224 D N -0.751 119.684 120.400 0.060 0.000 2.352 224 D HA 0.363 5.006 4.640 0.004 0.000 0.232 224 D C 1.352 177.787 176.300 0.224 0.000 1.055 224 D CA 1.192 55.268 54.000 0.127 0.000 0.891 224 D CB -0.115 40.741 40.800 0.093 0.000 0.897 224 D HN 0.633 nan 8.370 nan 0.000 0.529 225 G N 0.329 109.211 108.800 0.136 0.000 2.539 225 G HA2 -0.007 3.955 3.960 0.004 0.000 0.256 225 G HA3 -0.007 3.955 3.960 0.004 0.000 0.256 225 G C -0.056 174.918 174.900 0.123 0.000 1.233 225 G CA -0.230 44.956 45.100 0.144 0.000 0.936 225 G HN 0.626 nan 8.290 nan 0.000 0.571 226 A N -1.327 121.601 122.820 0.180 0.000 2.430 226 A HA 0.890 5.213 4.320 0.004 0.000 0.300 226 A C -0.911 176.847 177.584 0.290 0.000 1.124 226 A CA 0.144 52.298 52.037 0.195 0.000 0.766 226 A CB 1.984 21.175 19.000 0.318 0.000 1.328 226 A HN 2.197 nan 8.150 nan 0.000 0.424 227 L N 1.441 122.796 121.223 0.220 0.000 2.372 227 L HA 0.625 4.967 4.340 0.004 0.000 0.273 227 L C -1.179 175.841 176.870 0.250 0.000 0.989 227 L CA -0.517 54.483 54.840 0.268 0.000 0.841 227 L CB 1.397 43.592 42.059 0.228 0.000 1.225 227 L HN 0.717 nan 8.230 nan 0.000 0.414 228 L N 6.196 127.623 121.223 0.340 0.000 2.305 228 L HA 0.598 4.940 4.340 0.004 0.000 0.281 228 L C -1.013 176.037 176.870 0.299 0.000 1.085 228 L CA 0.248 55.290 54.840 0.337 0.000 0.813 228 L CB 0.763 43.096 42.059 0.457 0.000 1.157 228 L HN 0.462 nan 8.230 nan 0.000 0.436 229 I N 5.151 125.867 120.570 0.243 0.000 2.420 229 I HA 0.374 4.546 4.170 0.004 0.000 0.282 229 I C 0.027 176.298 176.117 0.257 0.000 1.019 229 I CA -0.206 61.226 61.300 0.219 0.000 1.130 229 I CB 0.812 38.889 38.000 0.129 0.000 1.262 229 I HN 0.776 nan 8.210 nan 0.000 0.454 230 T N 1.152 115.887 114.554 0.302 0.000 2.930 230 T HA 0.676 5.028 4.350 0.004 0.000 0.290 230 T C 1.233 176.087 174.700 0.256 0.000 1.052 230 T CA -0.235 62.028 62.100 0.271 0.000 1.017 230 T CB 2.330 71.350 68.868 0.254 0.000 1.137 230 T HN 0.445 nan 8.240 nan 0.000 0.511 231 A N 1.195 124.135 122.820 0.199 0.000 1.940 231 A HA -0.166 4.156 4.320 0.004 0.000 0.221 231 A C 1.945 179.629 177.584 0.168 0.000 1.190 231 A CA 1.954 54.089 52.037 0.163 0.000 0.647 231 A CB -0.877 18.192 19.000 0.115 0.000 0.821 231 A HN 0.951 nan 8.150 nan 0.000 0.457 232 E N -0.254 120.068 120.200 0.202 0.000 2.403 232 E HA 0.382 4.734 4.350 0.004 0.000 0.187 232 E C 0.688 177.450 176.600 0.269 0.000 1.073 232 E CA 0.630 57.160 56.400 0.216 0.000 0.888 232 E CB -0.853 28.975 29.700 0.214 0.000 1.035 232 E HN 1.026 nan 8.360 nan 0.000 0.471 233 G N 0.666 109.608 108.800 0.237 0.000 2.353 233 G HA2 -0.048 3.914 3.960 0.004 0.000 0.424 233 G HA3 -0.048 3.914 3.960 0.004 0.000 0.424 233 G C -1.692 173.165 174.900 -0.071 0.000 1.320 233 G CA -0.965 44.148 45.100 0.022 0.000 0.995 233 G HN 0.105 nan 8.290 nan 0.000 0.580 234 E N -0.694 119.249 120.200 -0.427 0.000 2.183 234 E HA 0.658 5.010 4.350 0.004 0.000 0.271 234 E C -1.416 174.769 176.600 -0.691 0.000 0.919 234 E CA -0.583 55.653 56.400 -0.273 0.000 0.781 234 E CB 1.934 31.575 29.700 -0.098 0.000 1.140 234 E HN 0.291 nan 8.360 nan 0.000 0.402 235 F N 1.055 121.019 119.950 0.024 0.000 2.553 235 F HA 0.186 4.715 4.527 0.004 0.000 0.335 235 F C -0.090 175.579 175.800 -0.219 0.000 1.148 235 F CA -1.038 56.891 58.000 -0.118 0.000 0.963 235 F CB 0.980 39.864 39.000 -0.192 0.000 1.217 235 F HN 0.507 nan 8.300 nan 0.000 0.441 236 H N 3.063 122.044 119.070 -0.148 0.000 2.683 236 H HA 0.468 5.027 4.556 0.004 0.000 0.339 236 H C -1.536 173.626 175.328 -0.277 0.000 1.081 236 H CA -0.416 55.567 56.048 -0.108 0.000 1.432 236 H CB 0.507 30.259 29.762 -0.016 0.000 1.462 236 H HN 0.390 nan 8.280 nan 0.000 0.557 237 F N 7.332 126.911 119.950 -0.619 0.000 2.430 237 F HA 0.295 4.824 4.527 0.004 0.000 0.362 237 F C -2.196 173.238 175.800 -0.610 0.000 1.103 237 F CA -2.397 55.328 58.000 -0.459 0.000 1.045 237 F CB 1.530 40.452 39.000 -0.130 0.000 1.276 237 F HN 0.510 nan 8.300 nan 0.000 0.444 238 P HA 0.310 nan 4.420 nan 0.000 0.275 238 P C -0.861 176.483 177.300 0.073 0.000 1.228 238 P CA -0.206 62.876 63.100 -0.031 0.000 0.786 238 P CB 1.648 33.419 31.700 0.118 0.000 0.927 239 A N 3.996 126.881 122.820 0.108 0.000 2.303 239 A HA 0.640 4.962 4.320 0.004 0.000 0.317 239 A C -2.241 175.397 177.584 0.090 0.000 1.149 239 A CA -1.807 50.297 52.037 0.112 0.000 0.822 239 A CB -0.889 18.183 19.000 0.120 0.000 1.131 239 A HN 0.390 nan 8.150 nan 0.000 0.493 240 P HA 0.348 nan 4.420 nan 0.000 0.264 240 P C 0.246 177.534 177.300 -0.021 0.000 1.193 240 P CA 0.281 63.397 63.100 0.028 0.000 0.763 240 P CB 0.233 31.976 31.700 0.071 0.000 0.810 241 R N 2.407 122.857 120.500 -0.083 0.000 2.449 241 R HA 0.486 4.828 4.340 0.004 0.000 0.296 241 R C 0.300 176.522 176.300 -0.131 0.000 1.047 241 R CA 0.115 56.170 56.100 -0.075 0.000 1.018 241 R CB -0.713 29.548 30.300 -0.065 0.000 0.962 241 R HN 0.560 nan 8.270 nan 0.000 0.428 242 V N -2.814 117.071 119.914 -0.049 0.000 3.181 242 V HA 0.796 4.918 4.120 0.004 0.000 0.307 242 V C 1.243 177.341 176.094 0.007 0.000 1.310 242 V CA 0.176 62.460 62.300 -0.026 0.000 1.067 242 V CB 1.216 33.078 31.823 0.065 0.000 1.081 242 V HN 0.816 nan 8.190 nan 0.000 0.453 243 D N -0.606 119.809 120.400 0.026 0.000 2.204 243 D HA 0.151 4.793 4.640 0.004 0.000 0.189 243 D C 1.891 178.203 176.300 0.019 0.000 1.006 243 D CA 4.211 58.226 54.000 0.025 0.000 0.855 243 D CB -0.790 40.033 40.800 0.038 0.000 0.946 243 D HN 2.756 nan 8.370 nan 0.000 0.448 244 V N -2.321 117.606 119.914 0.022 0.000 5.292 244 V HA -0.161 3.961 4.120 0.004 0.000 0.298 244 V C 1.937 178.037 176.094 0.009 0.000 0.378 244 V CA 1.509 63.817 62.300 0.014 0.000 0.746 244 V CB -2.614 29.216 31.823 0.011 0.000 0.608 244 V HN 0.769 nan 8.190 nan 0.000 1.432 245 V N 0.094 120.015 119.914 0.011 0.000 2.246 245 V HA -0.065 4.057 4.120 0.004 0.000 0.237 245 V C 1.145 177.240 176.094 0.001 0.000 1.025 245 V CA 2.528 64.833 62.300 0.007 0.000 0.993 245 V CB -0.070 31.758 31.823 0.009 0.000 0.642 245 V HN 1.169 nan 8.190 nan 0.000 0.466 246 D N -0.604 119.795 120.400 -0.003 0.000 2.414 246 D HA 0.253 4.896 4.640 0.004 0.000 0.232 246 D C 0.694 176.986 176.300 -0.013 0.000 1.070 246 D CA 0.181 54.176 54.000 -0.007 0.000 0.839 246 D CB 1.415 42.210 40.800 -0.008 0.000 1.079 246 D HN 0.427 nan 8.370 nan 0.000 0.521 247 T N 0.390 114.936 114.554 -0.013 0.000 3.284 247 T HA 0.061 4.413 4.350 0.004 0.000 0.252 247 T C 0.693 175.380 174.700 -0.023 0.000 1.144 247 T CA -0.237 61.852 62.100 -0.019 0.000 1.021 247 T CB -0.569 68.287 68.868 -0.021 0.000 0.984 247 T HN 0.270 nan 8.240 nan 0.000 0.545 248 T N 1.789 116.330 114.554 -0.021 0.000 2.907 248 T HA 0.475 4.827 4.350 0.004 0.000 0.298 248 T C 1.536 176.219 174.700 -0.028 0.000 1.017 248 T CA 0.364 62.451 62.100 -0.021 0.000 1.118 248 T CB 0.670 69.527 68.868 -0.018 0.000 0.948 248 T HN 0.580 nan 8.240 nan 0.000 0.531 249 G N 1.453 110.238 108.800 -0.025 0.000 2.189 249 G HA2 -0.300 3.662 3.960 0.004 0.000 0.267 249 G HA3 -0.300 3.662 3.960 0.004 0.000 0.267 249 G C 1.222 176.103 174.900 -0.031 0.000 0.975 249 G CA 0.550 45.632 45.100 -0.031 0.000 0.644 249 G HN 1.044 nan 8.290 nan 0.000 0.537 250 A N 0.256 123.059 122.820 -0.028 0.000 1.851 250 A HA 0.215 4.537 4.320 0.004 0.000 0.216 250 A C 2.899 180.489 177.584 0.010 0.000 1.195 250 A CA 2.566 54.592 52.037 -0.018 0.000 0.622 250 A CB -1.239 17.744 19.000 -0.028 0.000 0.831 250 A HN 1.644 nan 8.150 nan 0.000 0.444 251 G N -0.339 108.452 108.800 -0.015 0.000 2.446 251 G HA2 -0.265 3.697 3.960 0.004 0.000 0.217 251 G HA3 -0.265 3.697 3.960 0.004 0.000 0.217 251 G C 1.114 176.051 174.900 0.061 0.000 1.168 251 G CA 1.305 46.403 45.100 -0.004 0.000 0.771 251 G HN 0.472 nan 8.290 nan 0.000 0.551 252 D N 0.951 121.365 120.400 0.023 0.000 2.178 252 D HA -0.015 4.628 4.640 0.004 0.000 0.201 252 D C 2.750 179.031 176.300 -0.033 0.000 0.980 252 D CA 1.148 55.148 54.000 0.001 0.000 0.842 252 D CB -0.402 40.392 40.800 -0.010 0.000 0.948 252 D HN 0.329 nan 8.370 nan 0.000 0.472 253 A N 0.271 123.077 122.820 -0.023 0.000 1.898 253 A HA -0.135 4.187 4.320 0.004 0.000 0.216 253 A C 2.095 179.658 177.584 -0.036 0.000 1.181 253 A CA 0.823 52.824 52.037 -0.061 0.000 0.620 253 A CB -0.995 17.965 19.000 -0.067 0.000 0.819 253 A HN 0.244 nan 8.150 nan 0.000 0.442 254 F N 0.857 120.738 119.950 -0.115 0.000 2.126 254 F HA -0.187 4.343 4.527 0.004 0.000 0.299 254 F C 2.182 177.906 175.800 -0.126 0.000 1.096 254 F CA 2.113 60.046 58.000 -0.111 0.000 1.255 254 F CB -0.149 38.794 39.000 -0.094 0.000 0.997 254 F HN 0.038 nan 8.300 nan 0.000 0.479 255 V N 0.257 120.222 119.914 0.086 0.000 2.427 255 V HA -0.191 3.931 4.120 0.004 0.000 0.248 255 V C 2.729 178.707 176.094 -0.194 0.000 1.051 255 V CA 1.739 64.018 62.300 -0.035 0.000 1.048 255 V CB -1.656 30.181 31.823 0.023 0.000 0.666 255 V HN 0.540 nan 8.190 nan 0.000 0.456 256 G N 0.549 109.233 108.800 -0.193 0.000 2.453 256 G HA2 -0.173 3.790 3.960 0.004 0.000 0.215 256 G HA3 -0.173 3.790 3.960 0.004 0.000 0.215 256 G C 1.652 176.440 174.900 -0.187 0.000 1.201 256 G CA 0.913 45.889 45.100 -0.208 0.000 0.784 256 G HN 0.577 nan 8.290 nan 0.000 0.545 257 G N 0.261 108.935 108.800 -0.209 0.000 2.470 257 G HA2 -0.086 3.876 3.960 0.004 0.000 0.220 257 G HA3 -0.086 3.876 3.960 0.004 0.000 0.220 257 G C 1.696 176.456 174.900 -0.233 0.000 1.121 257 G CA 0.987 45.981 45.100 -0.177 0.000 0.766 257 G HN 0.375 nan 8.290 nan 0.000 0.553 258 L N 0.088 121.091 121.223 -0.366 0.000 2.044 258 L HA 0.251 4.594 4.340 0.004 0.000 0.205 258 L C 2.688 179.287 176.870 -0.452 0.000 1.075 258 L CA 1.224 55.797 54.840 -0.445 0.000 0.747 258 L CB -0.432 41.339 42.059 -0.479 0.000 0.903 258 L HN 0.173 nan 8.230 nan 0.000 0.435 259 L N -1.696 119.282 121.223 -0.408 0.000 2.141 259 L HA -0.197 4.145 4.340 0.004 0.000 0.209 259 L C 2.406 179.036 176.870 -0.400 0.000 1.094 259 L CA 0.979 55.511 54.840 -0.514 0.000 0.763 259 L CB -0.587 41.261 42.059 -0.352 0.000 0.908 259 L HN 0.312 nan 8.230 nan 0.000 0.437 260 F N 0.822 120.560 119.950 -0.353 0.000 2.134 260 F HA -0.224 4.305 4.527 0.004 0.000 0.299 260 F C 2.335 177.980 175.800 -0.258 0.000 1.097 260 F CA 2.006 59.848 58.000 -0.264 0.000 1.264 260 F CB -0.579 38.290 39.000 -0.218 0.000 1.001 260 F HN -0.080 nan 8.300 nan 0.000 0.479 261 T N 1.540 115.777 114.554 -0.529 0.000 2.812 261 T HA -0.079 4.273 4.350 0.004 0.000 0.264 261 T C 2.141 176.545 174.700 -0.494 0.000 1.042 261 T CA 1.601 63.358 62.100 -0.572 0.000 1.140 261 T CB -0.413 68.234 68.868 -0.369 0.000 0.870 261 T HN 0.258 nan 8.240 nan 0.000 0.445 262 L N 1.690 122.580 121.223 -0.556 0.000 2.156 262 L HA -0.034 4.308 4.340 0.004 0.000 0.208 262 L C 2.815 179.478 176.870 -0.346 0.000 1.095 262 L CA 1.178 55.693 54.840 -0.542 0.000 0.770 262 L CB -0.750 40.681 42.059 -1.048 0.000 0.914 262 L HN 0.353 nan 8.230 nan 0.000 0.439 263 S N -0.511 114.946 115.700 -0.406 0.000 2.474 263 S HA -0.144 4.328 4.470 0.004 0.000 0.235 263 S C 1.993 176.549 174.600 -0.074 0.000 0.997 263 S CA 0.432 58.570 58.200 -0.103 0.000 0.949 263 S CB -0.249 62.889 63.200 -0.105 0.000 0.766 263 S HN 0.225 nan 8.310 nan 0.000 0.517 264 R N 1.816 122.185 120.500 -0.218 0.000 2.241 264 R HA 0.379 4.721 4.340 0.004 0.000 0.224 264 R C 0.985 177.243 176.300 -0.070 0.000 1.101 264 R CA 0.824 56.809 56.100 -0.191 0.000 0.995 264 R CB -0.917 29.197 30.300 -0.309 0.000 0.870 264 R HN 0.675 nan 8.270 nan 0.000 0.463 265 A N -1.043 121.769 122.820 -0.014 0.000 2.464 265 A HA 0.499 4.821 4.320 0.004 0.000 0.268 265 A C 0.079 177.701 177.584 0.063 0.000 1.244 265 A CA -0.604 51.444 52.037 0.018 0.000 0.871 265 A CB 0.817 19.825 19.000 0.013 0.000 1.400 265 A HN 0.127 nan 8.150 nan 0.000 0.455 266 N N -1.522 117.157 118.700 -0.035 0.000 2.407 266 N HA 0.111 4.853 4.740 0.004 0.000 0.182 266 N C -0.630 174.675 175.510 -0.342 0.000 1.079 266 N CA 0.671 53.559 53.050 -0.271 0.000 0.882 266 N CB 0.699 38.882 38.487 -0.507 0.000 1.106 266 N HN 0.504 nan 8.380 nan 0.000 0.461 267 C N 3.648 122.871 119.300 -0.129 0.000 2.522 267 C HA 0.379 4.842 4.460 0.004 0.000 0.344 267 C C -0.826 174.177 174.990 0.021 0.000 1.104 267 C CA -1.134 57.863 59.018 -0.034 0.000 1.317 267 C CB -0.786 26.879 27.740 -0.125 0.000 1.896 267 C HN 0.390 nan 8.230 nan 0.000 0.443 268 W N 5.692 126.920 121.300 -0.120 0.000 2.210 268 W HA 0.506 5.169 4.660 0.004 0.000 0.330 268 W C -0.208 176.280 176.519 -0.052 0.000 1.334 268 W CA -0.145 57.149 57.345 -0.084 0.000 1.227 268 W CB 0.009 29.424 29.460 -0.076 0.000 1.178 268 W HN 0.759 nan 8.180 nan 0.000 0.560 269 D N 0.033 120.471 120.400 0.063 0.000 2.689 269 D HA 0.075 4.717 4.640 0.004 0.000 0.255 269 D C 1.419 177.766 176.300 0.079 0.000 1.113 269 D CA -0.441 53.549 54.000 -0.016 0.000 1.115 269 D CB 0.213 41.008 40.800 -0.008 0.000 1.334 269 D HN 0.435 nan 8.370 nan 0.000 0.621 270 H N 0.036 119.086 119.070 -0.034 0.000 2.289 270 H HA -0.154 4.404 4.556 0.004 0.000 0.296 270 H C 1.732 177.056 175.328 -0.007 0.000 1.091 270 H CA 2.850 58.880 56.048 -0.030 0.000 1.274 270 H CB -0.457 29.267 29.762 -0.064 0.000 1.364 270 H HN 0.502 nan 8.280 nan 0.000 0.490 271 A N 0.966 123.950 122.820 0.274 0.000 1.902 271 A HA -0.140 4.182 4.320 0.004 0.000 0.217 271 A C 2.683 180.309 177.584 0.071 0.000 1.181 271 A CA 1.554 53.699 52.037 0.180 0.000 0.623 271 A CB -0.951 18.099 19.000 0.083 0.000 0.818 271 A HN 0.425 nan 8.150 nan 0.000 0.443 272 L N -0.580 120.673 121.223 0.050 0.000 2.046 272 L HA -0.083 4.259 4.340 0.004 0.000 0.208 272 L C 2.311 179.155 176.870 -0.043 0.000 1.077 272 L CA 1.673 56.512 54.840 -0.002 0.000 0.747 272 L CB -0.428 41.651 42.059 0.033 0.000 0.896 272 L HN 0.484 nan 8.230 nan 0.000 0.432 273 L N -1.016 120.217 121.223 0.016 0.000 1.970 273 L HA -0.233 4.109 4.340 0.004 0.000 0.212 273 L C 2.571 179.343 176.870 -0.163 0.000 1.071 273 L CA 1.709 56.529 54.840 -0.032 0.000 0.751 273 L CB -0.574 41.522 42.059 0.062 0.000 0.889 273 L HN 0.352 nan 8.230 nan 0.000 0.432 274 A N -0.366 122.388 122.820 -0.111 0.000 1.884 274 A HA -0.364 3.958 4.320 0.004 0.000 0.219 274 A C 2.173 179.582 177.584 -0.292 0.000 1.197 274 A CA 2.399 54.373 52.037 -0.106 0.000 0.637 274 A CB -0.901 18.190 19.000 0.150 0.000 0.827 274 A HN 0.654 nan 8.150 nan 0.000 0.450 275 E N -0.497 119.608 120.200 -0.159 0.000 2.077 275 E HA -0.078 4.274 4.350 0.004 0.000 0.193 275 E C 2.175 178.620 176.600 -0.258 0.000 0.989 275 E CA 1.069 57.367 56.400 -0.170 0.000 0.800 275 E CB -0.315 29.323 29.700 -0.104 0.000 0.746 275 E HN 0.546 nan 8.360 nan 0.000 0.452 276 A N 1.325 123.975 122.820 -0.284 0.000 1.873 276 A HA -0.233 4.089 4.320 0.004 0.000 0.218 276 A C 2.205 179.533 177.584 -0.427 0.000 1.193 276 A CA 1.784 53.617 52.037 -0.340 0.000 0.629 276 A CB -0.834 17.954 19.000 -0.353 0.000 0.826 276 A HN 0.390 nan 8.150 nan 0.000 0.447 277 I N -0.215 120.043 120.570 -0.519 0.000 2.286 277 I HA -0.220 3.952 4.170 0.004 0.000 0.248 277 I C 2.619 178.435 176.117 -0.502 0.000 1.115 277 I CA 1.401 62.348 61.300 -0.589 0.000 1.392 277 I CB -0.399 37.123 38.000 -0.797 0.000 1.065 277 I HN 0.265 nan 8.210 nan 0.000 0.418 278 S N 0.859 116.276 115.700 -0.471 0.000 2.356 278 S HA -0.194 4.278 4.470 0.004 0.000 0.223 278 S C 1.814 176.311 174.600 -0.171 0.000 1.032 278 S CA 1.559 59.613 58.200 -0.243 0.000 1.005 278 S CB -0.415 62.690 63.200 -0.158 0.000 0.867 278 S HN 0.427 nan 8.310 nan 0.000 0.449 279 N N 1.657 120.233 118.700 -0.208 0.000 2.069 279 N HA -0.028 4.714 4.740 0.004 0.000 0.191 279 N C 1.733 177.101 175.510 -0.236 0.000 1.031 279 N CA 1.467 54.420 53.050 -0.161 0.000 0.852 279 N CB -0.633 37.767 38.487 -0.144 0.000 1.018 279 N HN 0.360 nan 8.380 nan 0.000 0.423 280 A N 0.595 123.148 122.820 -0.444 0.000 1.851 280 A HA -0.196 4.126 4.320 0.004 0.000 0.216 280 A C 2.092 179.438 177.584 -0.397 0.000 1.195 280 A CA 1.930 53.506 52.037 -0.768 0.000 0.622 280 A CB -1.135 16.820 19.000 -1.743 0.000 0.831 280 A HN 0.531 nan 8.150 nan 0.000 0.444 281 N N -0.175 118.430 118.700 -0.157 0.000 2.061 281 N HA -0.168 4.575 4.740 0.004 0.000 0.193 281 N C 2.014 177.591 175.510 0.113 0.000 1.030 281 N CA 1.247 54.393 53.050 0.161 0.000 0.856 281 N CB -0.284 38.292 38.487 0.149 0.000 1.023 281 N HN 0.530 nan 8.380 nan 0.000 0.424 282 A N 0.799 123.659 122.820 0.066 0.000 1.859 282 A HA -0.231 4.091 4.320 0.004 0.000 0.217 282 A C 2.543 180.106 177.584 -0.034 0.000 1.198 282 A CA 1.522 53.636 52.037 0.128 0.000 0.629 282 A CB -1.216 17.861 19.000 0.128 0.000 0.830 282 A HN 0.523 nan 8.150 nan 0.000 0.446 283 C N -1.034 118.209 119.300 -0.096 0.000 2.413 283 C HA -0.034 4.428 4.460 0.004 0.000 0.276 283 C C 3.002 177.934 174.990 -0.097 0.000 1.248 283 C CA 0.688 59.616 59.018 -0.150 0.000 1.742 283 C CB -1.774 25.867 27.740 -0.166 0.000 2.017 283 C HN 0.745 nan 8.230 nan 0.000 0.481 284 G N 0.292 109.101 108.800 0.015 0.000 2.418 284 G HA2 0.145 4.107 3.960 0.004 0.000 0.217 284 G HA3 0.145 4.107 3.960 0.004 0.000 0.217 284 G C 0.961 175.868 174.900 0.012 0.000 1.158 284 G CA 0.908 46.053 45.100 0.076 0.000 0.771 284 G HN 0.755 nan 8.290 nan 0.000 0.545 288 V N 1.893 121.780 119.914 -0.046 0.000 2.244 288 V HA -0.213 3.910 4.120 0.004 0.000 0.244 288 V C 3.004 179.091 176.094 -0.011 0.000 1.042 288 V CA 3.072 65.359 62.300 -0.021 0.000 1.006 288 V CB -1.344 30.477 31.823 -0.004 0.000 0.641 288 V HN 0.869 nan 8.190 nan 0.000 0.446 289 T N -0.511 114.043 114.554 0.000 0.000 2.792 289 T HA -0.145 4.207 4.350 0.004 0.000 0.268 289 T C 0.788 175.493 174.700 0.009 0.000 1.059 289 T CA 1.263 63.376 62.100 0.022 0.000 1.136 289 T CB -0.492 68.412 68.868 0.059 0.000 0.846 289 T HN 0.635 nan 8.240 nan 0.000 0.489 290 A N 1.139 123.951 122.820 -0.012 0.000 2.281 290 A HA 0.793 5.115 4.320 0.004 0.000 0.329 290 A C 0.405 177.980 177.584 -0.014 0.000 1.122 290 A CA -0.361 51.669 52.037 -0.012 0.000 0.850 290 A CB 0.852 19.838 19.000 -0.024 0.000 1.207 290 A HN 0.771 nan 8.150 nan 0.000 0.495 291 K N -0.583 119.811 120.400 -0.009 0.000 2.399 291 K HA 0.781 5.104 4.320 0.004 0.000 0.247 291 K C 1.260 177.851 176.600 -0.016 0.000 1.036 291 K CA 0.514 56.795 56.287 -0.010 0.000 0.977 291 K CB -0.518 31.980 32.500 -0.003 0.000 1.272 291 K HN 2.778 nan 8.250 nan 0.000 0.501 292 G N -1.370 107.421 108.800 -0.014 0.000 2.509 292 G HA2 0.371 4.333 3.960 0.004 0.000 0.259 292 G HA3 0.371 4.333 3.960 0.004 0.000 0.259 292 G C 0.485 175.368 174.900 -0.028 0.000 1.169 292 G CA 1.039 46.128 45.100 -0.019 0.000 0.953 292 G HN 2.289 nan 8.290 nan 0.000 0.563 296 A N 0.526 123.286 122.820 -0.100 0.000 2.551 296 A HA 0.700 5.022 4.320 0.004 0.000 0.252 296 A C 0.125 177.608 177.584 -0.169 0.000 1.199 296 A CA -0.114 51.857 52.037 -0.109 0.000 0.972 296 A CB 0.210 19.157 19.000 -0.090 0.000 1.153 296 A HN 0.358 nan 8.150 nan 0.000 0.559 297 L N 3.257 124.351 121.223 -0.214 0.000 2.385 297 L HA 0.271 4.613 4.340 0.004 0.000 0.281 297 L C -1.816 174.797 176.870 -0.428 0.000 1.106 297 L CA -1.452 53.212 54.840 -0.294 0.000 0.856 297 L CB 0.116 41.995 42.059 -0.301 0.000 1.186 297 L HN 0.207 nan 8.230 nan 0.000 0.453 298 P HA 0.081 nan 4.420 nan 0.000 0.271 298 P C -0.711 176.300 177.300 -0.482 0.000 1.233 298 P CA -0.081 62.816 63.100 -0.338 0.000 0.789 298 P CB 0.591 32.146 31.700 -0.242 0.000 0.951 299 F N 0.129 119.998 119.950 -0.133 0.000 2.497 299 F HA 0.337 4.866 4.527 0.004 0.000 0.331 299 F C -0.713 175.007 175.800 -0.133 0.000 1.060 299 F CA -2.079 55.842 58.000 -0.132 0.000 0.989 299 F CB 0.473 39.416 39.000 -0.096 0.000 1.245 299 F HN 0.235 nan 8.300 nan 0.000 0.486 300 P HA -0.118 nan 4.420 nan 0.000 0.226 300 P C 0.567 177.880 177.300 0.022 0.000 1.146 300 P CA 2.060 65.149 63.100 -0.019 0.000 0.773 300 P CB -0.434 31.248 31.700 -0.031 0.000 0.772 301 D N 0.972 121.405 120.400 0.055 0.000 2.202 301 D HA -0.125 4.517 4.640 0.004 0.000 0.214 301 D C 2.139 178.466 176.300 0.045 0.000 0.967 301 D CA 0.890 54.911 54.000 0.035 0.000 0.871 301 D CB -1.071 39.736 40.800 0.011 0.000 1.020 301 D HN 0.341 nan 8.370 nan 0.000 0.474 302 Q N -0.253 119.590 119.800 0.070 0.000 2.224 302 Q HA -0.021 4.321 4.340 0.004 0.000 0.203 302 Q C 2.251 178.298 176.000 0.078 0.000 0.970 302 Q CA 1.291 57.139 55.803 0.074 0.000 0.865 302 Q CB -0.353 28.438 28.738 0.088 0.000 0.922 302 Q HN 0.495 nan 8.270 nan 0.000 0.445 303 L N 1.884 123.129 121.223 0.037 0.000 2.046 303 L HA -0.167 4.175 4.340 0.004 0.000 0.208 303 L C 1.392 178.329 176.870 0.111 0.000 1.077 303 L CA 2.102 56.964 54.840 0.036 0.000 0.747 303 L CB -0.547 41.498 42.059 -0.023 0.000 0.896 303 L HN 0.102 nan 8.230 nan 0.000 0.432 304 N N -1.039 117.701 118.700 0.067 0.000 2.109 304 N HA -0.126 4.616 4.740 0.004 0.000 0.188 304 N C 1.676 177.207 175.510 0.035 0.000 1.034 304 N CA 1.900 54.978 53.050 0.048 0.000 0.846 304 N CB -0.806 37.698 38.487 0.028 0.000 1.010 304 N HN 0.311 nan 8.380 nan 0.000 0.425 305 T N 0.476 115.055 114.554 0.041 0.000 2.778 305 T HA -0.158 4.194 4.350 0.004 0.000 0.269 305 T C 1.495 176.188 174.700 -0.012 0.000 1.050 305 T CA 0.955 63.065 62.100 0.016 0.000 1.137 305 T CB -0.396 68.493 68.868 0.035 0.000 0.860 305 T HN 0.185 nan 8.240 nan 0.000 0.468 306 F N 1.277 121.148 119.950 -0.131 0.000 2.074 306 F HA 0.116 4.645 4.527 0.004 0.000 0.290 306 F C 1.966 177.557 175.800 -0.348 0.000 1.118 306 F CA 0.858 58.720 58.000 -0.230 0.000 1.199 306 F CB -0.563 38.397 39.000 -0.068 0.000 1.012 306 F HN -0.005 nan 8.300 nan 0.000 0.472 307 L N -0.092 121.126 121.223 -0.009 0.000 1.978 307 L HA -0.292 4.050 4.340 0.004 0.000 0.218 307 L C 1.862 178.625 176.870 -0.177 0.000 1.075 307 L CA 1.790 56.592 54.840 -0.064 0.000 0.767 307 L CB -1.165 40.922 42.059 0.045 0.000 0.890 307 L HN 0.036 nan 8.230 nan 0.000 0.434 308 S N -1.109 114.515 115.700 -0.126 0.000 3.048 308 S HA -0.005 4.467 4.470 0.004 0.000 0.254 308 S C 1.182 175.674 174.600 -0.180 0.000 1.084 308 S CA 0.638 58.771 58.200 -0.113 0.000 1.195 308 S CB 0.016 63.180 63.200 -0.059 0.000 0.870 308 S HN 0.429 nan 8.310 nan 0.000 0.483 309 S N 0.202 115.690 115.700 -0.354 0.000 2.820 309 S HA 0.202 4.674 4.470 0.004 0.000 0.265 309 S C -0.142 174.221 174.600 -0.395 0.000 1.043 309 S CA -0.425 57.527 58.200 -0.414 0.000 1.245 309 S CB 0.237 63.104 63.200 -0.555 0.000 1.187 309 S HN 0.538 nan 8.310 nan 0.000 0.673 310 H N 0.000 118.938 119.070 -0.220 0.000 2.539 310 H HA 0.000 4.558 4.556 0.004 0.000 0.296 310 H CA 0.000 55.924 56.048 -0.207 0.000 1.023 310 H CB 0.000 29.556 29.762 -0.344 0.000 1.292 310 H HN 0.000 nan 8.280 nan 0.000 0.496