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 1wdu_1_B DATA FIRST_RESID 22 DATA SEQUENCE PYRVLQANLQ RKKLATAELA IEAATRKAAI ALIQEPYVXX XXXXXXFRGV DATA SEQUENCE RVFQSTAQGD GTVKAAIAVF DHDLDVIQYP QLTTNNIVVV GIRTRAWEIT DATA SEQUENCE LVSYYFEPDK PIESYLEQIK RVERKMGPKR LIFGGDANAK STWWGSKEDD DATA SEQUENCE ARGDQLMGTL GELGLHILNE GDVPTFDTIR GGKRYQSRVD VTFCTEDMLD DATA SEQUENCE LIDGWRVDED LVSSDHNGMV FNIRLQK 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 22 P HA 0.000 nan 4.420 nan 0.000 0.216 22 P C 0.000 177.257 177.300 -0.071 0.000 1.155 22 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 22 P CB 0.000 31.680 31.700 -0.034 0.000 0.726 23 Y N 1.293 121.580 120.300 -0.022 0.000 2.480 23 Y HA 0.283 4.829 4.550 -0.007 0.000 0.341 23 Y C 1.392 177.270 175.900 -0.036 0.000 1.031 23 Y CA 0.117 58.212 58.100 -0.008 0.000 1.295 23 Y CB 0.908 39.364 38.460 -0.007 0.000 1.162 23 Y HN 0.002 nan 8.280 nan 0.000 0.523 24 R N 2.485 123.010 120.500 0.042 0.000 2.349 24 R HA 0.635 4.971 4.340 -0.008 0.000 0.299 24 R C -1.137 175.104 176.300 -0.098 0.000 1.027 24 R CA -0.829 55.242 56.100 -0.048 0.000 0.958 24 R CB 1.370 31.627 30.300 -0.071 0.000 1.047 24 R HN 0.352 nan 8.270 nan 0.000 0.468 25 V N 4.741 124.469 119.914 -0.309 0.000 2.680 25 V HA 0.459 4.575 4.120 -0.008 0.000 0.309 25 V C -0.267 175.566 176.094 -0.435 0.000 1.052 25 V CA -0.857 61.184 62.300 -0.433 0.000 0.908 25 V CB 2.035 33.331 31.823 -0.878 0.000 1.001 25 V HN 0.551 nan 8.190 nan 0.000 0.431 26 L N 3.836 124.935 121.223 -0.206 0.000 2.346 26 L HA 0.687 5.023 4.340 -0.008 0.000 0.274 26 L C -0.469 176.369 176.870 -0.053 0.000 1.007 26 L CA -0.391 54.377 54.840 -0.119 0.000 0.818 26 L CB 1.896 43.944 42.059 -0.019 0.000 1.284 26 L HN 0.650 nan 8.230 nan 0.000 0.424 27 Q N 2.487 122.270 119.800 -0.029 0.000 2.292 27 Q HA 0.794 5.130 4.340 -0.008 0.000 0.270 27 Q C -1.770 174.239 176.000 0.015 0.000 1.024 27 Q CA -0.516 55.303 55.803 0.027 0.000 0.768 27 Q CB 2.502 31.306 28.738 0.111 0.000 1.250 27 Q HN 0.799 nan 8.270 nan 0.000 0.447 28 A N 3.557 126.387 122.820 0.016 0.000 2.577 28 A HA 0.392 4.707 4.320 -0.008 0.000 0.297 28 A C -1.770 175.804 177.584 -0.018 0.000 1.060 28 A CA -0.792 51.254 52.037 0.015 0.000 0.697 28 A CB 1.599 20.618 19.000 0.031 0.000 1.281 28 A HN 0.677 nan 8.150 nan 0.000 0.402 29 N N 2.371 121.030 118.700 -0.068 0.000 2.437 29 N HA 0.287 5.022 4.740 -0.008 0.000 0.243 29 N C 0.403 175.834 175.510 -0.133 0.000 1.041 29 N CA -0.407 52.529 53.050 -0.190 0.000 0.940 29 N CB 0.596 38.770 38.487 -0.521 0.000 1.133 29 N HN 0.615 nan 8.380 nan 0.000 0.506 30 L N 2.511 123.702 121.223 -0.055 0.000 2.552 30 L HA 0.051 4.386 4.340 -0.008 0.000 0.227 30 L C 1.047 177.928 176.870 0.019 0.000 1.146 30 L CA 0.193 55.037 54.840 0.007 0.000 0.858 30 L CB -0.380 41.706 42.059 0.044 0.000 0.969 30 L HN 0.664 nan 8.230 nan 0.000 0.451 31 Q N 0.740 120.527 119.800 -0.023 0.000 2.480 31 Q HA -0.276 4.060 4.340 -0.008 0.000 0.265 31 Q C 0.210 176.244 176.000 0.057 0.000 1.072 31 Q CA 0.508 56.334 55.803 0.038 0.000 1.018 31 Q CB -0.675 28.153 28.738 0.150 0.000 1.433 31 Q HN 0.512 nan 8.270 nan 0.000 0.513 32 R N -2.196 118.333 120.500 0.050 0.000 3.953 32 R HA -0.202 4.134 4.340 -0.008 0.000 0.340 32 R C -0.754 175.671 176.300 0.208 0.000 1.195 32 R CA 1.680 57.852 56.100 0.119 0.000 0.929 32 R CB -1.277 29.070 30.300 0.078 0.000 1.402 32 R HN 0.284 nan 8.270 nan 0.000 0.540 33 K N 1.314 121.778 120.400 0.106 0.000 2.205 33 K HA 0.107 4.423 4.320 -0.008 0.000 0.279 33 K C 1.173 177.695 176.600 -0.129 0.000 1.027 33 K CA -0.349 55.940 56.287 0.002 0.000 0.932 33 K CB 1.149 33.643 32.500 -0.010 0.000 1.032 33 K HN 0.070 nan 8.250 nan 0.000 0.466 34 K N 4.084 124.204 120.400 -0.466 0.000 2.062 34 K HA -0.110 4.205 4.320 -0.008 0.000 0.205 34 K C 1.709 178.117 176.600 -0.320 0.000 1.051 34 K CA 0.869 56.726 56.287 -0.716 0.000 0.941 34 K CB 0.051 31.980 32.500 -0.951 0.000 0.719 34 K HN 0.575 nan 8.250 nan 0.000 0.440 35 L N 1.448 122.534 121.223 -0.228 0.000 1.989 35 L HA -0.156 4.180 4.340 -0.008 0.000 0.211 35 L C 2.412 179.215 176.870 -0.111 0.000 1.071 35 L CA 2.324 57.076 54.840 -0.146 0.000 0.749 35 L CB -1.295 40.701 42.059 -0.106 0.000 0.890 35 L HN 0.368 nan 8.230 nan 0.000 0.431 36 A N -0.679 122.095 122.820 -0.078 0.000 1.940 36 A HA -0.222 4.093 4.320 -0.008 0.000 0.219 36 A C 2.203 179.758 177.584 -0.048 0.000 1.176 36 A CA 2.367 54.380 52.037 -0.040 0.000 0.631 36 A CB -1.069 17.930 19.000 -0.001 0.000 0.814 36 A HN 0.566 nan 8.150 nan 0.000 0.446 37 T N 0.291 114.805 114.554 -0.067 0.000 2.652 37 T HA -0.073 4.272 4.350 -0.008 0.000 0.267 37 T C 2.257 176.807 174.700 -0.249 0.000 1.039 37 T CA 1.845 63.884 62.100 -0.101 0.000 1.153 37 T CB -0.539 68.286 68.868 -0.071 0.000 0.863 37 T HN 0.633 nan 8.240 nan 0.000 0.428 38 A N 1.643 124.322 122.820 -0.236 0.000 1.908 38 A HA -0.174 4.142 4.320 -0.008 0.000 0.218 38 A C 2.188 179.673 177.584 -0.164 0.000 1.181 38 A CA 1.814 53.707 52.037 -0.241 0.000 0.627 38 A CB -0.620 18.275 19.000 -0.176 0.000 0.818 38 A HN 0.623 nan 8.150 nan 0.000 0.445 39 E N -0.740 119.393 120.200 -0.111 0.000 2.085 39 E HA -0.209 4.136 4.350 -0.008 0.000 0.194 39 E C 1.909 178.477 176.600 -0.053 0.000 0.994 39 E CA 1.212 57.568 56.400 -0.073 0.000 0.801 39 E CB -0.309 29.358 29.700 -0.054 0.000 0.743 39 E HN 0.494 nan 8.360 nan 0.000 0.453 40 L N 0.980 122.186 121.223 -0.028 0.000 2.083 40 L HA -0.139 4.196 4.340 -0.008 0.000 0.209 40 L C 2.204 179.121 176.870 0.078 0.000 1.083 40 L CA 1.872 56.744 54.840 0.052 0.000 0.752 40 L CB -0.486 41.669 42.059 0.159 0.000 0.899 40 L HN 0.046 nan 8.230 nan 0.000 0.433 41 A N -0.548 122.294 122.820 0.037 0.000 1.930 41 A HA -0.125 4.190 4.320 -0.008 0.000 0.217 41 A C 2.238 179.808 177.584 -0.023 0.000 1.175 41 A CA 1.821 53.936 52.037 0.131 0.000 0.627 41 A CB -0.730 18.236 19.000 -0.057 0.000 0.815 41 A HN 0.486 nan 8.150 nan 0.000 0.443 42 I N -0.357 120.177 120.570 -0.059 0.000 2.202 42 I HA -0.202 3.963 4.170 -0.008 0.000 0.242 42 I C 2.442 178.502 176.117 -0.094 0.000 1.091 42 I CA 1.178 62.437 61.300 -0.068 0.000 1.368 42 I CB -0.410 37.553 38.000 -0.062 0.000 1.058 42 I HN 0.277 nan 8.210 nan 0.000 0.410 43 E N 1.178 121.322 120.200 -0.095 0.000 2.058 43 E HA -0.246 4.099 4.350 -0.008 0.000 0.194 43 E C 2.349 178.842 176.600 -0.178 0.000 0.997 43 E CA 1.600 57.934 56.400 -0.110 0.000 0.801 43 E CB -0.430 29.218 29.700 -0.086 0.000 0.746 43 E HN 0.518 nan 8.360 nan 0.000 0.450 44 A N 1.569 124.219 122.820 -0.283 0.000 1.883 44 A HA -0.155 4.160 4.320 -0.008 0.000 0.217 44 A C 2.438 179.775 177.584 -0.412 0.000 1.186 44 A CA 2.468 54.175 52.037 -0.551 0.000 0.624 44 A CB -0.639 17.536 19.000 -1.375 0.000 0.822 44 A HN 0.293 nan 8.150 nan 0.000 0.444 45 A N -1.474 121.179 122.820 -0.278 0.000 1.872 45 A HA -0.034 4.281 4.320 -0.008 0.000 0.214 45 A C 2.307 179.818 177.584 -0.121 0.000 1.187 45 A CA 2.164 54.108 52.037 -0.155 0.000 0.614 45 A CB -1.283 17.669 19.000 -0.079 0.000 0.826 45 A HN 0.409 nan 8.150 nan 0.000 0.442 46 T N -0.117 114.371 114.554 -0.111 0.000 2.759 46 T HA -0.141 4.205 4.350 -0.008 0.000 0.269 46 T C 1.864 176.510 174.700 -0.090 0.000 1.042 46 T CA 1.841 63.889 62.100 -0.087 0.000 1.140 46 T CB -0.215 68.606 68.868 -0.077 0.000 0.864 46 T HN 0.533 nan 8.240 nan 0.000 0.455 47 R N 0.380 120.812 120.500 -0.114 0.000 2.300 47 R HA 0.236 4.572 4.340 -0.008 0.000 0.199 47 R C 0.406 176.641 176.300 -0.109 0.000 0.920 47 R CA 0.027 56.063 56.100 -0.105 0.000 1.046 47 R CB 0.157 30.389 30.300 -0.114 0.000 0.984 47 R HN 0.258 nan 8.270 nan 0.000 0.493 48 K N -0.079 120.247 120.400 -0.123 0.000 3.117 48 K HA -0.176 4.140 4.320 -0.008 0.000 0.269 48 K C -0.601 175.936 176.600 -0.105 0.000 1.098 48 K CA 0.366 56.588 56.287 -0.107 0.000 0.785 48 K CB -1.543 30.906 32.500 -0.086 0.000 1.242 48 K HN 0.337 nan 8.250 nan 0.000 0.491 49 A N 0.190 122.916 122.820 -0.157 0.000 2.401 49 A HA 0.560 4.876 4.320 -0.008 0.000 0.259 49 A C 1.331 178.940 177.584 0.042 0.000 1.103 49 A CA 0.452 52.426 52.037 -0.106 0.000 0.789 49 A CB 0.752 19.643 19.000 -0.183 0.000 1.035 49 A HN 0.468 nan 8.150 nan 0.000 0.491 50 A N 2.493 125.409 122.820 0.161 0.000 2.044 50 A HA 0.446 4.762 4.320 -0.008 0.000 0.213 50 A C 0.654 178.475 177.584 0.395 0.000 1.169 50 A CA 0.797 53.017 52.037 0.305 0.000 0.724 50 A CB 0.079 19.280 19.000 0.335 0.000 0.840 50 A HN 0.641 nan 8.150 nan 0.000 0.463 51 I N -1.753 119.005 120.570 0.313 0.000 2.969 51 I HA 0.659 4.825 4.170 -0.008 0.000 0.307 51 I C -0.501 175.757 176.117 0.236 0.000 1.149 51 I CA -0.891 60.536 61.300 0.213 0.000 1.008 51 I CB 1.591 39.647 38.000 0.093 0.000 1.232 51 I HN 0.096 nan 8.210 nan 0.000 0.435 52 A N 5.405 128.312 122.820 0.145 0.000 2.414 52 A HA 0.712 5.027 4.320 -0.008 0.000 0.286 52 A C -1.219 176.391 177.584 0.045 0.000 1.073 52 A CA -0.459 51.667 52.037 0.148 0.000 0.727 52 A CB 1.020 20.208 19.000 0.313 0.000 1.215 52 A HN 0.596 nan 8.150 nan 0.000 0.430 53 L N 4.107 125.353 121.223 0.039 0.000 2.288 53 L HA 0.403 4.739 4.340 -0.008 0.000 0.283 53 L C -0.537 176.339 176.870 0.010 0.000 1.072 53 L CA -0.028 54.825 54.840 0.023 0.000 0.862 53 L CB 0.258 42.343 42.059 0.044 0.000 1.245 53 L HN 0.572 nan 8.230 nan 0.000 0.432 54 I N 3.440 124.015 120.570 0.010 0.000 2.385 54 I HA 0.247 4.412 4.170 -0.008 0.000 0.294 54 I C -0.157 175.948 176.117 -0.021 0.000 0.988 54 I CA -0.643 60.665 61.300 0.013 0.000 1.265 54 I CB 1.394 39.424 38.000 0.049 0.000 1.388 54 I HN 0.508 nan 8.210 nan 0.000 0.480 55 Q N 4.984 124.759 119.800 -0.041 0.000 2.342 55 Q HA 0.336 4.671 4.340 -0.008 0.000 0.267 55 Q C -0.517 175.407 176.000 -0.126 0.000 1.038 55 Q CA -0.847 54.915 55.803 -0.068 0.000 0.832 55 Q CB 1.543 30.257 28.738 -0.039 0.000 1.323 55 Q HN 0.520 nan 8.270 nan 0.000 0.448 56 E N 1.067 121.126 120.200 -0.235 0.000 2.160 56 E HA -0.186 4.160 4.350 -0.008 0.000 0.180 56 E C -2.154 174.391 176.600 -0.092 0.000 1.452 56 E CA 0.127 56.379 56.400 -0.247 0.000 0.683 56 E CB -0.916 28.579 29.700 -0.341 0.000 1.072 56 E HN 0.389 nan 8.360 nan 0.000 0.332 57 P HA -0.073 nan 4.420 nan 0.000 0.275 57 P C -0.421 176.912 177.300 0.055 0.000 1.228 57 P CA -0.254 62.872 63.100 0.043 0.000 0.786 57 P CB 0.459 32.197 31.700 0.063 0.000 0.927 58 Y N 4.909 125.207 120.300 -0.003 0.000 2.721 58 Y HA 0.079 4.625 4.550 -0.008 0.000 0.329 58 Y C 0.606 176.505 175.900 -0.003 0.000 1.211 58 Y CA 0.513 58.607 58.100 -0.009 0.000 1.512 58 Y CB -0.543 37.908 38.460 -0.016 0.000 1.249 58 Y HN 0.330 nan 8.280 nan 0.000 0.549 69 R N 0.737 121.387 120.500 0.250 0.000 3.319 69 R HA 0.409 4.744 4.340 -0.008 0.000 0.126 69 R C 1.275 177.618 176.300 0.071 0.000 1.797 69 R CA 0.093 56.269 56.100 0.127 0.000 1.391 69 R CB -0.324 30.042 30.300 0.110 0.000 1.312 69 R HN 0.715 nan 8.270 nan 0.000 0.455 70 G N 1.582 110.434 108.800 0.087 0.000 3.340 70 G HA2 0.236 4.192 3.960 -0.008 0.000 0.240 70 G HA3 0.236 4.192 3.960 -0.008 0.000 0.240 70 G C -0.428 174.382 174.900 -0.150 0.000 1.327 70 G CA 0.096 45.186 45.100 -0.017 0.000 1.170 70 G HN -0.051 nan 8.290 nan 0.000 0.520 71 V N 0.373 120.245 119.914 -0.071 0.000 2.459 71 V HA 0.373 4.488 4.120 -0.008 0.000 0.295 71 V C 0.142 176.043 176.094 -0.321 0.000 1.029 71 V CA -1.029 61.159 62.300 -0.187 0.000 0.874 71 V CB 1.697 33.430 31.823 -0.150 0.000 0.985 71 V HN 0.308 nan 8.190 nan 0.000 0.438 72 R N 3.183 123.463 120.500 -0.367 0.000 2.234 72 R HA 0.568 4.903 4.340 -0.008 0.000 0.324 72 R C -1.060 174.878 176.300 -0.604 0.000 1.054 72 R CA -0.349 55.482 56.100 -0.448 0.000 0.912 72 R CB 1.343 31.478 30.300 -0.275 0.000 1.030 72 R HN 0.508 nan 8.270 nan 0.000 0.455 73 V N 5.314 124.807 119.914 -0.702 0.000 2.409 73 V HA 0.358 4.473 4.120 -0.008 0.000 0.291 73 V C -0.702 174.967 176.094 -0.708 0.000 1.020 73 V CA -0.675 61.276 62.300 -0.582 0.000 0.848 73 V CB 1.034 32.626 31.823 -0.385 0.000 0.990 73 V HN 0.536 nan 8.190 nan 0.000 0.430 74 F N 3.517 123.377 119.950 -0.150 0.000 2.388 74 F HA 0.589 5.112 4.527 -0.007 0.000 0.358 74 F C 0.588 176.348 175.800 -0.066 0.000 1.122 74 F CA -0.403 57.540 58.000 -0.095 0.000 1.056 74 F CB 1.283 40.231 39.000 -0.087 0.000 1.155 74 F HN 0.441 nan 8.300 nan 0.000 0.461 75 Q N 1.241 121.072 119.800 0.052 0.000 2.297 75 Q HA 0.598 4.933 4.340 -0.008 0.000 0.269 75 Q C -0.343 175.696 176.000 0.066 0.000 1.051 75 Q CA -1.205 54.621 55.803 0.039 0.000 0.869 75 Q CB 2.181 30.915 28.738 -0.006 0.000 1.346 75 Q HN 0.703 nan 8.270 nan 0.000 0.457 76 S N -0.332 115.407 115.700 0.064 0.000 2.655 76 S HA 0.269 4.734 4.470 -0.008 0.000 0.265 76 S C 0.042 174.680 174.600 0.063 0.000 1.240 76 S CA -0.823 57.427 58.200 0.082 0.000 0.986 76 S CB 0.634 63.896 63.200 0.103 0.000 0.985 76 S HN 0.497 nan 8.310 nan 0.000 0.562 77 T N 2.167 116.765 114.554 0.072 0.000 2.871 77 T HA 0.378 4.723 4.350 -0.008 0.000 0.296 77 T C 0.580 175.307 174.700 0.045 0.000 0.998 77 T CA 0.218 62.352 62.100 0.056 0.000 1.162 77 T CB -0.194 68.712 68.868 0.064 0.000 0.947 77 T HN 0.923 nan 8.240 nan 0.000 0.536 78 A N 3.147 125.982 122.820 0.025 0.000 2.477 78 A HA 0.219 4.534 4.320 -0.008 0.000 0.246 78 A C 1.438 179.034 177.584 0.021 0.000 1.078 78 A CA -0.470 51.574 52.037 0.012 0.000 0.770 78 A CB 0.264 19.262 19.000 -0.004 0.000 1.011 78 A HN 0.871 nan 8.150 nan 0.000 0.494 79 Q N 2.222 122.034 119.800 0.020 0.000 1.889 79 Q HA 0.084 4.420 4.340 -0.008 0.000 0.211 79 Q C 1.328 177.340 176.000 0.020 0.000 0.988 79 Q CA 2.836 58.656 55.803 0.029 0.000 0.861 79 Q CB -0.338 28.418 28.738 0.030 0.000 0.922 79 Q HN 0.933 nan 8.270 nan 0.000 0.425 80 G N -1.011 107.796 108.800 0.011 0.000 4.596 80 G HA2 0.224 4.179 3.960 -0.008 0.000 0.276 80 G HA3 0.224 4.179 3.960 -0.008 0.000 0.276 80 G C -1.051 173.848 174.900 -0.001 0.000 1.013 80 G CA 0.266 45.371 45.100 0.008 0.000 0.778 80 G HN 0.487 nan 8.290 nan 0.000 0.389 81 D N -1.313 119.080 120.400 -0.010 0.000 4.407 81 D HA 0.110 4.745 4.640 -0.008 0.000 0.224 81 D C 0.848 177.126 176.300 -0.038 0.000 1.474 81 D CA 0.036 54.023 54.000 -0.021 0.000 0.954 81 D CB -0.582 40.206 40.800 -0.020 0.000 1.323 81 D HN 0.948 nan 8.370 nan 0.000 0.911 82 G N 0.909 109.688 108.800 -0.034 0.000 2.249 82 G HA2 -0.281 3.675 3.960 -0.008 0.000 0.273 82 G HA3 -0.281 3.675 3.960 -0.008 0.000 0.273 82 G C 0.205 175.069 174.900 -0.060 0.000 1.036 82 G CA 0.635 45.706 45.100 -0.049 0.000 0.824 82 G HN 0.456 nan 8.290 nan 0.000 0.504 83 T N 0.810 115.340 114.554 -0.040 0.000 2.997 83 T HA 0.449 4.795 4.350 -0.008 0.000 0.311 83 T C 0.553 175.236 174.700 -0.028 0.000 1.079 83 T CA -0.298 61.777 62.100 -0.041 0.000 0.982 83 T CB 1.464 70.319 68.868 -0.021 0.000 1.032 83 T HN 0.314 nan 8.240 nan 0.000 0.581 84 V N 5.002 124.890 119.914 -0.043 0.000 2.432 84 V HA 0.231 4.346 4.120 -0.008 0.000 0.275 84 V C 1.229 177.290 176.094 -0.054 0.000 1.043 84 V CA -0.581 61.703 62.300 -0.027 0.000 0.925 84 V CB 1.412 33.220 31.823 -0.025 0.000 0.985 84 V HN 0.681 nan 8.190 nan 0.000 0.466 85 K N 3.048 123.430 120.400 -0.029 0.000 2.211 85 K HA 0.356 4.671 4.320 -0.008 0.000 0.201 85 K C 0.512 177.073 176.600 -0.064 0.000 1.052 85 K CA 0.791 57.014 56.287 -0.106 0.000 0.973 85 K CB 0.545 33.075 32.500 0.051 0.000 0.766 85 K HN 0.721 nan 8.250 nan 0.000 0.466 86 A N 0.418 123.252 122.820 0.024 0.000 2.515 86 A HA 0.772 5.088 4.320 -0.008 0.000 0.298 86 A C -1.460 176.145 177.584 0.034 0.000 1.059 86 A CA -0.343 51.716 52.037 0.036 0.000 0.698 86 A CB 1.873 20.929 19.000 0.093 0.000 1.289 86 A HN 0.108 nan 8.150 nan 0.000 0.404 87 A N 0.739 123.572 122.820 0.022 0.000 2.606 87 A HA 0.813 5.129 4.320 -0.008 0.000 0.293 87 A C -1.481 176.111 177.584 0.014 0.000 1.082 87 A CA -0.361 51.689 52.037 0.021 0.000 0.685 87 A CB 0.981 19.980 19.000 -0.001 0.000 1.284 87 A HN 0.875 nan 8.150 nan 0.000 0.408 88 I N 1.222 121.807 120.570 0.026 0.000 2.439 88 I HA 0.528 4.694 4.170 -0.008 0.000 0.285 88 I C 0.266 176.358 176.117 -0.042 0.000 1.021 88 I CA -0.471 60.838 61.300 0.014 0.000 1.091 88 I CB 1.836 39.864 38.000 0.048 0.000 1.242 88 I HN 0.790 nan 8.210 nan 0.000 0.439 89 A N 6.776 129.468 122.820 -0.212 0.000 2.276 89 A HA 0.697 5.013 4.320 -0.008 0.000 0.316 89 A C -0.567 176.660 177.584 -0.595 0.000 1.229 89 A CA -0.418 51.287 52.037 -0.553 0.000 0.851 89 A CB 0.967 19.405 19.000 -0.936 0.000 1.165 89 A HN 0.444 nan 8.150 nan 0.000 0.513 90 V N 4.071 123.703 119.914 -0.471 0.000 2.328 90 V HA 0.236 4.351 4.120 -0.008 0.000 0.278 90 V C 0.120 175.996 176.094 -0.364 0.000 1.021 90 V CA 0.096 62.237 62.300 -0.265 0.000 0.838 90 V CB 0.334 32.177 31.823 0.033 0.000 0.999 90 V HN 0.922 nan 8.190 nan 0.000 0.447 91 F N 0.658 120.636 119.950 0.046 0.000 2.473 91 F HA 0.130 4.653 4.527 -0.008 0.000 0.294 91 F C 1.460 177.395 175.800 0.226 0.000 1.103 91 F CA 0.046 58.106 58.000 0.100 0.000 1.442 91 F CB 0.228 39.279 39.000 0.085 0.000 1.097 91 F HN 0.457 nan 8.300 nan 0.000 0.547 92 D N 0.310 120.919 120.400 0.348 0.000 2.348 92 D HA -0.044 4.591 4.640 -0.008 0.000 0.259 92 D C 1.029 177.513 176.300 0.308 0.000 1.296 92 D CA 0.277 54.460 54.000 0.305 0.000 0.931 92 D CB 0.081 41.042 40.800 0.270 0.000 1.067 92 D HN 0.164 nan 8.370 nan 0.000 0.503 93 H N 1.979 121.102 119.070 0.087 0.000 2.460 93 H HA -0.109 4.443 4.556 -0.008 0.000 0.297 93 H C 0.793 176.149 175.328 0.048 0.000 1.103 93 H CA 1.303 57.386 56.048 0.058 0.000 1.292 93 H CB 0.269 30.061 29.762 0.049 0.000 1.376 93 H HN 0.499 nan 8.280 nan 0.000 0.531 94 D N -0.306 120.203 120.400 0.183 0.000 2.349 94 D HA 0.027 4.662 4.640 -0.008 0.000 0.214 94 D C 0.185 176.529 176.300 0.075 0.000 1.063 94 D CA -0.136 53.928 54.000 0.106 0.000 0.847 94 D CB 0.233 41.086 40.800 0.088 0.000 0.933 94 D HN 0.142 nan 8.370 nan 0.000 0.513 95 L N 2.246 123.529 121.223 0.099 0.000 2.360 95 L HA 0.087 4.422 4.340 -0.008 0.000 0.276 95 L C 0.075 176.938 176.870 -0.012 0.000 1.121 95 L CA 0.056 54.930 54.840 0.057 0.000 0.845 95 L CB 0.598 42.732 42.059 0.124 0.000 1.143 95 L HN -0.229 nan 8.230 nan 0.000 0.452 96 D N 3.411 123.763 120.400 -0.082 0.000 2.350 96 D HA 0.318 4.954 4.640 -0.008 0.000 0.249 96 D C -0.457 175.765 176.300 -0.130 0.000 1.119 96 D CA 0.093 54.032 54.000 -0.101 0.000 0.886 96 D CB 1.522 42.243 40.800 -0.132 0.000 1.195 96 D HN 0.187 nan 8.370 nan 0.000 0.437 97 V N 2.651 122.480 119.914 -0.141 0.000 2.864 97 V HA 0.504 4.619 4.120 -0.008 0.000 0.314 97 V C -0.316 175.607 176.094 -0.286 0.000 1.073 97 V CA -0.961 61.190 62.300 -0.248 0.000 0.956 97 V CB 2.253 33.863 31.823 -0.354 0.000 1.023 97 V HN 0.389 nan 8.190 nan 0.000 0.435 98 I N 2.561 122.907 120.570 -0.373 0.000 2.500 98 I HA 0.484 4.649 4.170 -0.008 0.000 0.286 98 I C -0.241 175.499 176.117 -0.628 0.000 1.063 98 I CA 0.099 61.134 61.300 -0.443 0.000 1.062 98 I CB 1.772 39.532 38.000 -0.400 0.000 1.223 98 I HN 0.725 nan 8.210 nan 0.000 0.435 99 Q N 5.212 124.683 119.800 -0.549 0.000 2.317 99 Q HA 0.407 4.743 4.340 -0.008 0.000 0.229 99 Q C -1.516 174.118 176.000 -0.611 0.000 0.984 99 Q CA -0.313 55.233 55.803 -0.427 0.000 0.911 99 Q CB 1.389 30.034 28.738 -0.155 0.000 1.217 99 Q HN 0.657 nan 8.270 nan 0.000 0.501 100 Y N -0.418 119.855 120.300 -0.045 0.000 2.544 100 Y HA 0.224 4.770 4.550 -0.007 0.000 0.347 100 Y C -2.057 173.845 175.900 0.004 0.000 1.089 100 Y CA -1.872 56.215 58.100 -0.022 0.000 1.230 100 Y CB 1.197 39.639 38.460 -0.030 0.000 1.101 100 Y HN 0.545 nan 8.280 nan 0.000 0.641 101 P HA -0.221 nan 4.420 nan 0.000 0.221 101 P C 1.500 178.856 177.300 0.092 0.000 1.145 101 P CA 1.470 64.621 63.100 0.085 0.000 0.795 101 P CB 0.401 32.131 31.700 0.051 0.000 0.775 102 Q N -0.854 119.011 119.800 0.108 0.000 2.378 102 Q HA -0.018 4.318 4.340 -0.008 0.000 0.205 102 Q C 1.655 177.706 176.000 0.085 0.000 0.954 102 Q CA 1.234 57.090 55.803 0.087 0.000 0.901 102 Q CB -0.850 27.937 28.738 0.082 0.000 0.981 102 Q HN 0.328 nan 8.270 nan 0.000 0.483 103 L N 0.592 121.879 121.223 0.107 0.000 2.500 103 L HA 0.195 4.530 4.340 -0.008 0.000 0.219 103 L C 0.608 177.544 176.870 0.110 0.000 1.057 103 L CA 0.110 55.003 54.840 0.089 0.000 0.854 103 L CB 0.157 42.247 42.059 0.051 0.000 1.078 103 L HN -0.069 nan 8.230 nan 0.000 0.480 104 T N 1.356 115.983 114.554 0.121 0.000 2.853 104 T HA 0.243 4.589 4.350 -0.008 0.000 0.298 104 T C 0.515 175.284 174.700 0.116 0.000 0.978 104 T CA 0.254 62.427 62.100 0.122 0.000 1.152 104 T CB 0.878 69.816 68.868 0.116 0.000 0.914 104 T HN 0.408 nan 8.240 nan 0.000 0.539 105 T N 0.438 115.072 114.554 0.134 0.000 2.598 105 T HA 0.372 4.717 4.350 -0.008 0.000 0.254 105 T C 1.115 175.900 174.700 0.141 0.000 0.889 105 T CA -0.836 61.345 62.100 0.134 0.000 1.091 105 T CB 0.891 69.854 68.868 0.158 0.000 1.437 105 T HN 0.300 nan 8.240 nan 0.000 0.542 106 N N 0.765 119.558 118.700 0.155 0.000 2.416 106 N HA 0.059 4.795 4.740 -0.008 0.000 0.177 106 N C 0.949 176.584 175.510 0.208 0.000 1.036 106 N CA 0.480 53.623 53.050 0.155 0.000 0.901 106 N CB -0.105 38.469 38.487 0.145 0.000 0.976 106 N HN 0.472 nan 8.380 nan 0.000 0.444 107 N N 0.473 119.335 118.700 0.271 0.000 2.332 107 N HA 0.134 4.870 4.740 -0.008 0.000 0.190 107 N C 0.561 176.266 175.510 0.325 0.000 1.117 107 N CA 0.078 53.332 53.050 0.339 0.000 0.883 107 N CB 1.700 40.452 38.487 0.441 0.000 1.089 107 N HN 0.292 nan 8.380 nan 0.000 0.480 108 I N -1.607 119.133 120.570 0.284 0.000 2.730 108 I HA 0.566 4.731 4.170 -0.008 0.000 0.298 108 I C -1.339 174.890 176.117 0.186 0.000 1.089 108 I CA -0.869 60.593 61.300 0.269 0.000 1.041 108 I CB 2.497 40.696 38.000 0.332 0.000 1.235 108 I HN -0.406 nan 8.210 nan 0.000 0.423 109 V N 5.757 125.762 119.914 0.152 0.000 2.540 109 V HA 0.563 4.679 4.120 -0.008 0.000 0.302 109 V C -0.233 175.907 176.094 0.077 0.000 1.035 109 V CA -0.651 61.717 62.300 0.113 0.000 0.873 109 V CB 1.577 33.459 31.823 0.099 0.000 0.992 109 V HN 0.597 nan 8.190 nan 0.000 0.428 110 V N 4.964 124.926 119.914 0.079 0.000 2.495 110 V HA 0.721 4.837 4.120 -0.008 0.000 0.298 110 V C -0.425 175.735 176.094 0.111 0.000 1.031 110 V CA -0.524 61.804 62.300 0.047 0.000 0.871 110 V CB 1.957 33.792 31.823 0.021 0.000 0.988 110 V HN 0.631 nan 8.190 nan 0.000 0.432 111 V N 2.773 122.713 119.914 0.042 0.000 2.851 111 V HA 0.792 4.908 4.120 -0.008 0.000 0.307 111 V C 0.292 176.389 176.094 0.005 0.000 1.129 111 V CA -0.347 61.930 62.300 -0.038 0.000 0.932 111 V CB 2.441 34.105 31.823 -0.265 0.000 1.024 111 V HN 0.980 nan 8.190 nan 0.000 0.426 112 G N 3.787 112.600 108.800 0.021 0.000 2.388 112 G HA2 0.782 4.738 3.960 -0.008 0.000 0.330 112 G HA3 0.782 4.738 3.960 -0.008 0.000 0.330 112 G C -0.823 174.028 174.900 -0.081 0.000 1.142 112 G CA -0.573 44.554 45.100 0.045 0.000 0.908 112 G HN 0.888 nan 8.290 nan 0.000 0.473 113 I N -0.315 120.237 120.570 -0.030 0.000 2.509 113 I HA 0.909 5.074 4.170 -0.008 0.000 0.293 113 I C -0.287 175.766 176.117 -0.107 0.000 1.020 113 I CA -1.294 59.970 61.300 -0.059 0.000 1.088 113 I CB 2.427 40.445 38.000 0.029 0.000 1.267 113 I HN 0.733 nan 8.210 nan 0.000 0.430 114 R N 2.577 122.904 120.500 -0.288 0.000 2.781 114 R HA 0.868 5.203 4.340 -0.008 0.000 0.269 114 R C -1.200 174.676 176.300 -0.707 0.000 1.025 114 R CA -0.599 55.184 56.100 -0.528 0.000 0.914 114 R CB 1.911 32.037 30.300 -0.289 0.000 1.236 114 R HN 0.796 nan 8.270 nan 0.000 0.465 115 T N -1.996 112.005 114.554 -0.921 0.000 2.804 115 T HA 0.340 4.686 4.350 -0.008 0.000 0.290 115 T C 0.527 174.957 174.700 -0.451 0.000 1.099 115 T CA -1.129 60.552 62.100 -0.697 0.000 1.011 115 T CB 1.533 69.842 68.868 -0.931 0.000 1.291 115 T HN 0.749 nan 8.240 nan 0.000 0.523 116 R N 0.333 120.672 120.500 -0.269 0.000 2.346 116 R HA 0.314 4.649 4.340 -0.008 0.000 0.199 116 R C 1.019 177.247 176.300 -0.120 0.000 1.015 116 R CA 1.058 57.065 56.100 -0.154 0.000 1.058 116 R CB -1.653 28.595 30.300 -0.088 0.000 0.921 116 R HN 0.718 nan 8.270 nan 0.000 0.475 117 A N -0.334 122.375 122.820 -0.184 0.000 2.141 117 A HA 0.329 4.644 4.320 -0.008 0.000 0.201 117 A C 0.169 177.811 177.584 0.097 0.000 1.344 117 A CA 0.079 52.109 52.037 -0.010 0.000 0.971 117 A CB 0.233 19.314 19.000 0.135 0.000 1.035 117 A HN 0.484 nan 8.150 nan 0.000 0.480 118 W N -1.493 119.795 121.300 -0.020 0.000 3.074 118 W HA 0.780 5.435 4.660 -0.008 0.000 0.332 118 W C -1.455 175.035 176.519 -0.048 0.000 1.253 118 W CA -0.512 56.813 57.345 -0.033 0.000 1.180 118 W CB 0.647 30.081 29.460 -0.043 0.000 1.445 118 W HN 0.096 nan 8.180 nan 0.000 0.573 119 E N 1.422 121.814 120.200 0.319 0.000 2.304 119 E HA 0.622 4.967 4.350 -0.008 0.000 0.277 119 E C -1.816 174.923 176.600 0.231 0.000 0.898 119 E CA -0.559 55.956 56.400 0.192 0.000 0.764 119 E CB 2.567 32.299 29.700 0.053 0.000 1.216 119 E HN 0.492 nan 8.360 nan 0.000 0.419 120 I N 2.269 122.973 120.570 0.223 0.000 2.730 120 I HA 0.330 4.495 4.170 -0.008 0.000 0.298 120 I C -0.598 175.555 176.117 0.059 0.000 1.089 120 I CA -0.817 60.556 61.300 0.122 0.000 1.041 120 I CB 2.621 40.684 38.000 0.104 0.000 1.235 120 I HN 0.418 nan 8.210 nan 0.000 0.423 121 T N 6.246 120.798 114.554 -0.003 0.000 2.758 121 T HA 0.596 4.941 4.350 -0.008 0.000 0.285 121 T C -0.292 174.334 174.700 -0.123 0.000 0.981 121 T CA -0.396 61.671 62.100 -0.055 0.000 0.965 121 T CB 0.638 69.431 68.868 -0.125 0.000 0.927 121 T HN 0.227 nan 8.240 nan 0.000 0.448 122 L N 3.374 124.536 121.223 -0.103 0.000 2.331 122 L HA 0.877 5.212 4.340 -0.008 0.000 0.275 122 L C -0.281 176.482 176.870 -0.178 0.000 1.022 122 L CA -1.162 53.604 54.840 -0.123 0.000 0.812 122 L CB 1.802 43.837 42.059 -0.040 0.000 1.257 122 L HN 0.389 nan 8.230 nan 0.000 0.435 123 V N 0.766 120.543 119.914 -0.229 0.000 2.777 123 V HA 0.582 4.698 4.120 -0.008 0.000 0.306 123 V C -0.992 175.097 176.094 -0.007 0.000 1.112 123 V CA -0.124 62.076 62.300 -0.167 0.000 0.917 123 V CB 2.194 33.794 31.823 -0.371 0.000 1.018 123 V HN 0.765 nan 8.190 nan 0.000 0.426 124 S N 5.696 121.428 115.700 0.053 0.000 2.475 124 S HA 0.894 5.359 4.470 -0.008 0.000 0.298 124 S C -1.041 173.636 174.600 0.129 0.000 1.119 124 S CA -0.332 57.893 58.200 0.041 0.000 1.085 124 S CB 1.144 64.348 63.200 0.007 0.000 1.028 124 S HN 1.473 nan 8.310 nan 0.000 0.489 125 Y N 2.128 122.420 120.300 -0.014 0.000 2.562 125 Y HA 0.754 5.300 4.550 -0.006 0.000 0.345 125 Y C -1.754 174.066 175.900 -0.134 0.000 1.045 125 Y CA -1.479 56.598 58.100 -0.039 0.000 1.028 125 Y CB 0.948 39.355 38.460 -0.088 0.000 1.297 125 Y HN 0.619 nan 8.280 nan 0.000 0.463 126 Y N 3.620 123.880 120.300 -0.068 0.000 2.332 126 Y HA 0.606 5.152 4.550 -0.007 0.000 0.325 126 Y C -2.209 173.724 175.900 0.056 0.000 1.054 126 Y CA -2.011 56.007 58.100 -0.137 0.000 1.119 126 Y CB 1.252 39.676 38.460 -0.059 0.000 1.168 126 Y HN 0.716 nan 8.280 nan 0.000 0.439 127 F N 5.220 124.656 119.950 -0.857 0.000 2.411 127 F HA 0.343 4.866 4.527 -0.006 0.000 0.352 127 F C 0.286 175.705 175.800 -0.636 0.000 1.123 127 F CA -1.313 56.140 58.000 -0.911 0.000 1.044 127 F CB 1.173 39.761 39.000 -0.687 0.000 1.135 127 F HN 0.360 nan 8.300 nan 0.000 0.461 128 E N 4.988 125.224 120.200 0.061 0.000 2.465 128 E HA -0.018 4.327 4.350 -0.008 0.000 0.260 128 E C -1.611 175.091 176.600 0.170 0.000 0.980 128 E CA -1.372 55.151 56.400 0.206 0.000 0.927 128 E CB 0.520 30.420 29.700 0.334 0.000 0.934 128 E HN 0.355 nan 8.360 nan 0.000 0.459 129 P HA -0.135 nan 4.420 nan 0.000 0.225 129 P C 0.006 177.376 177.300 0.115 0.000 1.148 129 P CA 1.140 64.306 63.100 0.110 0.000 0.779 129 P CB 0.356 32.109 31.700 0.088 0.000 0.780 130 D N -2.822 117.651 120.400 0.121 0.000 2.469 130 D HA 0.086 4.722 4.640 -0.008 0.000 0.213 130 D C 0.547 176.897 176.300 0.083 0.000 1.135 130 D CA -0.074 53.981 54.000 0.091 0.000 0.834 130 D CB -0.057 40.788 40.800 0.075 0.000 1.009 130 D HN -0.096 nan 8.370 nan 0.000 0.507 131 K N 2.308 122.780 120.400 0.120 0.000 2.143 131 K HA 0.330 4.646 4.320 -0.008 0.000 0.272 131 K C -2.408 174.200 176.600 0.014 0.000 1.001 131 K CA -2.080 54.240 56.287 0.055 0.000 0.915 131 K CB 1.130 33.679 32.500 0.083 0.000 1.047 131 K HN 0.067 nan 8.250 nan 0.000 0.458 132 P HA 0.019 nan 4.420 nan 0.000 0.264 132 P C 0.738 177.951 177.300 -0.145 0.000 1.193 132 P CA 0.114 63.165 63.100 -0.081 0.000 0.763 132 P CB 0.594 32.233 31.700 -0.101 0.000 0.810 133 I N 1.476 122.028 120.570 -0.030 0.000 3.001 133 I HA -0.193 3.973 4.170 -0.008 0.000 0.268 133 I C 2.169 178.214 176.117 -0.121 0.000 1.267 133 I CA 0.893 62.196 61.300 0.005 0.000 1.472 133 I CB -0.085 37.960 38.000 0.075 0.000 1.089 133 I HN 0.347 nan 8.210 nan 0.000 0.468 134 E N 1.008 121.131 120.200 -0.129 0.000 2.070 134 E HA -0.279 4.066 4.350 -0.008 0.000 0.197 134 E C 2.250 178.749 176.600 -0.168 0.000 1.004 134 E CA 2.236 58.561 56.400 -0.124 0.000 0.805 134 E CB -0.239 29.402 29.700 -0.099 0.000 0.744 134 E HN 0.570 nan 8.360 nan 0.000 0.451 135 S N -1.172 114.373 115.700 -0.259 0.000 2.402 135 S HA -0.163 4.302 4.470 -0.008 0.000 0.229 135 S C 2.084 176.539 174.600 -0.242 0.000 1.021 135 S CA 1.015 59.058 58.200 -0.261 0.000 0.974 135 S CB -0.809 62.196 63.200 -0.326 0.000 0.800 135 S HN 0.475 nan 8.310 nan 0.000 0.484 136 Y N 1.708 121.826 120.300 -0.303 0.000 2.200 136 Y HA 0.093 4.639 4.550 -0.007 0.000 0.290 136 Y C 2.437 178.128 175.900 -0.348 0.000 1.137 136 Y CA 0.769 58.572 58.100 -0.495 0.000 1.163 136 Y CB -0.328 37.380 38.460 -1.254 0.000 0.988 136 Y HN 0.197 nan 8.280 nan 0.000 0.518 137 L N -0.015 121.129 121.223 -0.132 0.000 2.083 137 L HA -0.224 4.112 4.340 -0.008 0.000 0.209 137 L C 2.120 178.955 176.870 -0.058 0.000 1.083 137 L CA 1.395 56.178 54.840 -0.094 0.000 0.752 137 L CB -0.508 41.495 42.059 -0.092 0.000 0.899 137 L HN 0.328 nan 8.230 nan 0.000 0.433 138 E N -0.126 120.040 120.200 -0.058 0.000 2.051 138 E HA -0.248 4.097 4.350 -0.008 0.000 0.192 138 E C 2.260 178.862 176.600 0.003 0.000 0.991 138 E CA 1.112 57.492 56.400 -0.034 0.000 0.799 138 E CB -0.081 29.592 29.700 -0.046 0.000 0.748 138 E HN 0.541 nan 8.360 nan 0.000 0.449 139 Q N 0.370 120.186 119.800 0.026 0.000 2.096 139 Q HA -0.181 4.154 4.340 -0.008 0.000 0.204 139 Q C 2.303 178.373 176.000 0.116 0.000 0.982 139 Q CA 1.187 57.039 55.803 0.082 0.000 0.850 139 Q CB -0.174 28.646 28.738 0.137 0.000 0.901 139 Q HN 0.364 nan 8.270 nan 0.000 0.422 140 I N 0.753 121.389 120.570 0.110 0.000 2.226 140 I HA -0.295 3.871 4.170 -0.008 0.000 0.245 140 I C 2.544 178.716 176.117 0.093 0.000 1.100 140 I CA 1.171 62.548 61.300 0.128 0.000 1.374 140 I CB -0.272 37.719 38.000 -0.014 0.000 1.057 140 I HN 0.171 nan 8.210 nan 0.000 0.413 141 K N 1.151 121.568 120.400 0.027 0.000 2.057 141 K HA -0.241 4.075 4.320 -0.008 0.000 0.207 141 K C 2.381 179.005 176.600 0.041 0.000 1.049 141 K CA 1.396 57.692 56.287 0.015 0.000 0.931 141 K CB -0.101 32.391 32.500 -0.013 0.000 0.714 141 K HN 0.138 nan 8.250 nan 0.000 0.440 142 R N 0.411 120.938 120.500 0.045 0.000 2.083 142 R HA -0.131 4.204 4.340 -0.008 0.000 0.237 142 R C 2.046 178.375 176.300 0.049 0.000 1.137 142 R CA 1.711 57.836 56.100 0.040 0.000 0.951 142 R CB -0.321 30.003 30.300 0.041 0.000 0.851 142 R HN 0.077 nan 8.270 nan 0.000 0.434 143 V N 1.378 121.348 119.914 0.092 0.000 2.287 143 V HA -0.252 3.863 4.120 -0.008 0.000 0.248 143 V C 2.340 178.483 176.094 0.083 0.000 1.053 143 V CA 2.289 64.639 62.300 0.084 0.000 1.027 143 V CB -0.615 31.321 31.823 0.189 0.000 0.646 143 V HN 0.484 nan 8.190 nan 0.000 0.447 144 E N 0.387 120.677 120.200 0.150 0.000 2.160 144 E HA -0.252 4.094 4.350 -0.008 0.000 0.195 144 E C 2.272 178.902 176.600 0.051 0.000 0.991 144 E CA 1.695 58.169 56.400 0.123 0.000 0.810 144 E CB -0.222 29.544 29.700 0.109 0.000 0.742 144 E HN 0.519 nan 8.360 nan 0.000 0.466 145 R N -0.040 120.479 120.500 0.032 0.000 2.056 145 R HA -0.067 4.268 4.340 -0.008 0.000 0.227 145 R C 1.997 178.293 176.300 -0.006 0.000 1.149 145 R CA 1.348 57.454 56.100 0.011 0.000 0.937 145 R CB -0.079 30.226 30.300 0.008 0.000 0.835 145 R HN -0.016 nan 8.270 nan 0.000 0.430 146 K N 0.198 120.586 120.400 -0.019 0.000 2.103 146 K HA -0.126 4.189 4.320 -0.008 0.000 0.207 146 K C 1.874 178.427 176.600 -0.077 0.000 1.048 146 K CA 1.293 57.553 56.287 -0.045 0.000 0.930 146 K CB -0.106 32.357 32.500 -0.061 0.000 0.716 146 K HN 0.323 nan 8.250 nan 0.000 0.444 147 M N -0.438 119.105 119.600 -0.095 0.000 2.541 147 M HA 0.153 4.628 4.480 -0.008 0.000 0.252 147 M C 0.564 176.835 176.300 -0.048 0.000 1.125 147 M CA 0.291 55.520 55.300 -0.117 0.000 1.091 147 M CB -0.764 31.733 32.600 -0.172 0.000 1.420 147 M HN 0.247 nan 8.290 nan 0.000 0.486 148 G N 2.219 111.009 108.800 -0.016 0.000 2.716 148 G HA2 -0.111 3.845 3.960 -0.008 0.000 0.686 148 G HA3 -0.111 3.845 3.960 -0.008 0.000 0.686 148 G C -2.246 172.669 174.900 0.024 0.000 1.337 148 G CA -0.837 44.266 45.100 0.004 0.000 0.829 148 G HN 0.198 nan 8.290 nan 0.000 0.599 149 P HA 0.109 nan 4.420 nan 0.000 0.285 149 P C -0.122 177.208 177.300 0.051 0.000 1.521 149 P CA 0.787 63.918 63.100 0.051 0.000 0.792 149 P CB -0.004 31.720 31.700 0.040 0.000 1.613 150 K N 0.516 120.940 120.400 0.040 0.000 2.375 150 K HA 0.318 4.633 4.320 -0.008 0.000 0.249 150 K C 0.512 177.131 176.600 0.030 0.000 0.942 150 K CA -1.092 55.216 56.287 0.034 0.000 0.806 150 K CB 1.792 34.307 32.500 0.025 0.000 1.227 150 K HN -0.033 nan 8.250 nan 0.000 0.430 151 R N 1.065 121.582 120.500 0.028 0.000 3.038 151 R HA -0.201 4.135 4.340 -0.008 0.000 0.242 151 R C -0.585 175.719 176.300 0.007 0.000 0.866 151 R CA 0.376 56.488 56.100 0.020 0.000 0.601 151 R CB -1.625 28.691 30.300 0.028 0.000 1.107 151 R HN 0.411 nan 8.270 nan 0.000 0.492 152 L N 1.913 123.151 121.223 0.025 0.000 2.356 152 L HA 0.599 4.934 4.340 -0.008 0.000 0.277 152 L C 0.146 177.018 176.870 0.004 0.000 0.996 152 L CA -0.850 53.980 54.840 -0.016 0.000 0.822 152 L CB 1.726 43.840 42.059 0.091 0.000 1.256 152 L HN 0.170 nan 8.230 nan 0.000 0.413 153 I N 2.986 123.476 120.570 -0.133 0.000 2.498 153 I HA 0.409 4.574 4.170 -0.008 0.000 0.290 153 I C -1.127 174.842 176.117 -0.247 0.000 1.032 153 I CA -0.381 60.875 61.300 -0.073 0.000 1.073 153 I CB 2.014 40.018 38.000 0.008 0.000 1.251 153 I HN 0.355 nan 8.210 nan 0.000 0.426 154 F N 3.148 122.904 119.950 -0.322 0.000 2.507 154 F HA 0.727 5.250 4.527 -0.007 0.000 0.325 154 F C 0.568 176.171 175.800 -0.328 0.000 1.116 154 F CA -0.660 57.064 58.000 -0.460 0.000 0.930 154 F CB 2.377 40.631 39.000 -1.243 0.000 1.146 154 F HN 0.401 nan 8.300 nan 0.000 0.447 155 G N 1.042 109.905 108.800 0.105 0.000 2.732 155 G HA2 0.658 4.614 3.960 -0.008 0.000 0.295 155 G HA3 0.658 4.614 3.960 -0.008 0.000 0.295 155 G C -0.916 173.785 174.900 -0.332 0.000 1.456 155 G CA -0.564 44.561 45.100 0.042 0.000 1.050 155 G HN 1.022 nan 8.290 nan 0.000 0.525 156 G N 0.373 108.740 108.800 -0.721 0.000 2.321 156 G HA2 0.431 4.387 3.960 -0.008 0.000 0.296 156 G HA3 0.431 4.387 3.960 -0.008 0.000 0.296 156 G C -2.101 172.218 174.900 -0.968 0.000 1.287 156 G CA -0.623 43.662 45.100 -1.358 0.000 0.846 156 G HN 0.612 nan 8.290 nan 0.000 0.508 157 D N 0.239 120.149 120.400 -0.816 0.000 2.392 157 D HA 0.607 5.242 4.640 -0.008 0.000 0.228 157 D C 0.935 176.978 176.300 -0.428 0.000 1.074 157 D CA 0.190 53.959 54.000 -0.386 0.000 0.838 157 D CB 1.411 42.114 40.800 -0.161 0.000 1.067 157 D HN 0.610 nan 8.370 nan 0.000 0.511 158 A N 3.783 126.490 122.820 -0.188 0.000 2.195 158 A HA 0.081 4.396 4.320 -0.008 0.000 0.210 158 A C 0.937 178.556 177.584 0.059 0.000 1.165 158 A CA -0.002 51.979 52.037 -0.094 0.000 0.806 158 A CB -0.631 18.341 19.000 -0.047 0.000 0.847 158 A HN 0.835 nan 8.150 nan 0.000 0.482 159 N N -1.166 117.544 118.700 0.015 0.000 2.707 159 N HA -0.171 4.565 4.740 -0.008 0.000 0.253 159 N C -0.221 175.395 175.510 0.178 0.000 0.998 159 N CA 0.279 53.377 53.050 0.079 0.000 0.751 159 N CB -0.753 37.748 38.487 0.024 0.000 0.920 159 N HN 0.731 nan 8.380 nan 0.000 0.539 160 A N 0.402 123.380 122.820 0.264 0.000 2.422 160 A HA 0.594 4.910 4.320 -0.008 0.000 0.302 160 A C -0.547 177.373 177.584 0.560 0.000 1.041 160 A CA -0.770 51.496 52.037 0.381 0.000 0.708 160 A CB 1.427 20.695 19.000 0.445 0.000 1.257 160 A HN 0.161 nan 8.150 nan 0.000 0.414 161 K N 0.985 121.594 120.400 0.349 0.000 2.235 161 K HA 0.653 4.968 4.320 -0.008 0.000 0.266 161 K C -0.786 175.705 176.600 -0.181 0.000 0.980 161 K CA -0.318 56.083 56.287 0.191 0.000 0.849 161 K CB 1.795 34.355 32.500 0.099 0.000 1.098 161 K HN 0.565 nan 8.250 nan 0.000 0.445 162 S N 0.891 116.144 115.700 -0.745 0.000 2.603 162 S HA 0.089 4.555 4.470 -0.008 0.000 0.274 162 S C 0.822 174.880 174.600 -0.904 0.000 1.168 162 S CA -0.663 56.907 58.200 -1.050 0.000 0.963 162 S CB 1.146 63.290 63.200 -1.760 0.000 1.078 162 S HN 0.718 nan 8.310 nan 0.000 0.477 163 T N 1.454 115.676 114.554 -0.554 0.000 2.946 163 T HA -0.095 4.251 4.350 -0.008 0.000 0.271 163 T C 1.230 175.682 174.700 -0.414 0.000 1.104 163 T CA 0.923 62.755 62.100 -0.447 0.000 1.114 163 T CB -0.513 68.075 68.868 -0.468 0.000 0.867 163 T HN 0.761 nan 8.240 nan 0.000 0.513 164 W N 1.101 122.167 121.300 -0.390 0.000 2.525 164 W HA 0.152 4.808 4.660 -0.007 0.000 0.259 164 W C 0.978 177.469 176.519 -0.048 0.000 1.253 164 W CA -0.361 56.858 57.345 -0.211 0.000 1.262 164 W CB -0.243 29.101 29.460 -0.193 0.000 1.122 164 W HN 0.633 nan 8.180 nan 0.000 0.607 165 W N -1.204 120.187 121.300 0.152 0.000 2.506 165 W HA 0.664 5.319 4.660 -0.009 0.000 0.394 165 W C 0.954 177.511 176.519 0.063 0.000 0.920 165 W CA -0.967 56.422 57.345 0.073 0.000 2.221 165 W CB -0.376 29.126 29.460 0.069 0.000 1.197 165 W HN -0.045 nan 8.180 nan 0.000 0.627 166 G N 0.740 109.602 108.800 0.102 0.000 2.159 166 G HA2 -0.298 3.657 3.960 -0.008 0.000 0.256 166 G HA3 -0.298 3.657 3.960 -0.008 0.000 0.256 166 G C 0.472 175.400 174.900 0.048 0.000 0.977 166 G CA 0.139 45.288 45.100 0.081 0.000 0.652 166 G HN 0.285 nan 8.290 nan 0.000 0.531 167 S N -0.386 115.290 115.700 -0.040 0.000 2.584 167 S HA 0.311 4.777 4.470 -0.008 0.000 0.270 167 S C 1.511 176.073 174.600 -0.063 0.000 1.346 167 S CA 0.364 58.548 58.200 -0.025 0.000 1.018 167 S CB 1.538 64.676 63.200 -0.103 0.000 0.899 167 S HN 0.498 nan 8.310 nan 0.000 0.542 168 K N 0.931 121.316 120.400 -0.024 0.000 2.209 168 K HA -0.126 4.190 4.320 -0.008 0.000 0.204 168 K C 0.596 177.162 176.600 -0.057 0.000 1.048 168 K CA 1.311 57.580 56.287 -0.030 0.000 0.940 168 K CB 0.073 32.573 32.500 -0.000 0.000 0.729 168 K HN 0.820 nan 8.250 nan 0.000 0.451 169 E N -0.970 119.185 120.200 -0.075 0.000 2.439 169 E HA 0.157 4.503 4.350 -0.008 0.000 0.279 169 E C -1.707 174.813 176.600 -0.135 0.000 1.077 169 E CA -1.058 55.285 56.400 -0.096 0.000 0.849 169 E CB 0.661 30.333 29.700 -0.046 0.000 1.408 169 E HN -0.155 nan 8.360 nan 0.000 0.457 170 D N 2.035 122.355 120.400 -0.133 0.000 2.373 170 D HA 0.241 4.876 4.640 -0.008 0.000 0.227 170 D C -1.009 175.253 176.300 -0.063 0.000 1.091 170 D CA -0.063 53.854 54.000 -0.138 0.000 0.840 170 D CB 1.196 41.914 40.800 -0.136 0.000 1.060 170 D HN 0.447 nan 8.370 nan 0.000 0.502 171 D N -0.279 120.103 120.400 -0.030 0.000 2.487 171 D HA 0.405 5.040 4.640 -0.008 0.000 0.262 171 D C 1.124 177.439 176.300 0.025 0.000 1.130 171 D CA -0.912 53.095 54.000 0.012 0.000 1.038 171 D CB 0.649 41.476 40.800 0.044 0.000 1.142 171 D HN 0.129 nan 8.370 nan 0.000 0.575 172 A N 0.079 122.919 122.820 0.033 0.000 1.917 172 A HA -0.237 4.079 4.320 -0.008 0.000 0.219 172 A C 2.128 179.746 177.584 0.056 0.000 1.182 172 A CA 1.620 53.678 52.037 0.034 0.000 0.633 172 A CB -0.687 18.330 19.000 0.029 0.000 0.819 172 A HN 0.574 nan 8.150 nan 0.000 0.448 173 R N -1.098 119.454 120.500 0.086 0.000 2.075 173 R HA -0.046 4.289 4.340 -0.008 0.000 0.232 173 R C 2.446 178.857 176.300 0.184 0.000 1.126 173 R CA 1.064 57.240 56.100 0.128 0.000 0.963 173 R CB -0.621 29.772 30.300 0.155 0.000 0.858 173 R HN 0.525 nan 8.270 nan 0.000 0.435 174 G N 1.121 110.036 108.800 0.192 0.000 2.418 174 G HA2 -0.257 3.699 3.960 -0.008 0.000 0.217 174 G HA3 -0.257 3.699 3.960 -0.008 0.000 0.217 174 G C 0.867 175.837 174.900 0.117 0.000 1.158 174 G CA 0.932 46.167 45.100 0.225 0.000 0.771 174 G HN 0.195 nan 8.290 nan 0.000 0.545 175 D N 0.427 120.857 120.400 0.049 0.000 2.117 175 D HA -0.087 4.549 4.640 -0.008 0.000 0.197 175 D C 2.703 179.024 176.300 0.034 0.000 0.987 175 D CA 0.903 54.923 54.000 0.032 0.000 0.829 175 D CB -0.229 40.582 40.800 0.019 0.000 0.961 175 D HN 0.423 nan 8.370 nan 0.000 0.460 176 Q N -0.124 119.704 119.800 0.045 0.000 2.050 176 Q HA -0.134 4.202 4.340 -0.008 0.000 0.202 176 Q C 2.261 178.270 176.000 0.015 0.000 0.980 176 Q CA 0.675 56.491 55.803 0.021 0.000 0.840 176 Q CB -0.187 28.564 28.738 0.022 0.000 0.898 176 Q HN 0.175 nan 8.270 nan 0.000 0.424 177 L N 0.251 121.520 121.223 0.077 0.000 2.042 177 L HA -0.185 4.150 4.340 -0.008 0.000 0.210 177 L C 2.133 178.993 176.870 -0.016 0.000 1.076 177 L CA 1.727 56.593 54.840 0.043 0.000 0.749 177 L CB -0.409 41.745 42.059 0.158 0.000 0.893 177 L HN 0.250 nan 8.230 nan 0.000 0.432 178 M N -0.523 119.122 119.600 0.076 0.000 2.117 178 M HA -0.089 4.387 4.480 -0.008 0.000 0.262 178 M C 2.274 178.490 176.300 -0.140 0.000 1.065 178 M CA 1.668 56.947 55.300 -0.035 0.000 1.114 178 M CB -2.011 30.559 32.600 -0.051 0.000 1.361 178 M HN 0.434 nan 8.290 nan 0.000 0.408 179 G N -0.967 107.776 108.800 -0.095 0.000 2.442 179 G HA2 -0.206 3.749 3.960 -0.008 0.000 0.219 179 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.219 179 G C 1.547 176.369 174.900 -0.130 0.000 1.141 179 G CA 1.567 46.602 45.100 -0.107 0.000 0.763 179 G HN 0.422 nan 8.290 nan 0.000 0.554 180 T N 0.968 115.440 114.554 -0.135 0.000 2.942 180 T HA 0.093 4.438 4.350 -0.008 0.000 0.265 180 T C 2.419 176.985 174.700 -0.223 0.000 1.062 180 T CA 0.403 62.408 62.100 -0.158 0.000 1.139 180 T CB -0.093 68.684 68.868 -0.151 0.000 0.883 180 T HN 0.142 nan 8.240 nan 0.000 0.468 181 L N 0.594 121.640 121.223 -0.295 0.000 2.046 181 L HA -0.003 4.332 4.340 -0.008 0.000 0.208 181 L C 2.993 179.673 176.870 -0.315 0.000 1.077 181 L CA 1.452 56.063 54.840 -0.382 0.000 0.747 181 L CB -1.060 40.717 42.059 -0.471 0.000 0.896 181 L HN 0.337 nan 8.230 nan 0.000 0.432 182 G N -0.475 108.152 108.800 -0.287 0.000 2.421 182 G HA2 -0.303 3.653 3.960 -0.008 0.000 0.216 182 G HA3 -0.303 3.653 3.960 -0.008 0.000 0.216 182 G C 1.463 176.246 174.900 -0.194 0.000 1.171 182 G CA 0.757 45.697 45.100 -0.267 0.000 0.775 182 G HN 0.427 nan 8.290 nan 0.000 0.543 183 E N -0.391 119.714 120.200 -0.159 0.000 2.118 183 E HA -0.104 4.242 4.350 -0.008 0.000 0.195 183 E C 2.158 178.697 176.600 -0.101 0.000 0.992 183 E CA 0.656 56.988 56.400 -0.114 0.000 0.804 183 E CB -0.101 29.539 29.700 -0.099 0.000 0.741 183 E HN 0.324 nan 8.360 nan 0.000 0.458 184 L N -0.425 120.724 121.223 -0.123 0.000 2.558 184 L HA 0.178 4.513 4.340 -0.008 0.000 0.225 184 L C 1.488 178.318 176.870 -0.066 0.000 1.128 184 L CA 1.279 56.066 54.840 -0.088 0.000 0.868 184 L CB 0.253 42.249 42.059 -0.106 0.000 1.006 184 L HN 0.358 nan 8.230 nan 0.000 0.454 185 G N -0.485 108.248 108.800 -0.113 0.000 2.143 185 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.248 185 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.248 185 G C 0.276 175.141 174.900 -0.059 0.000 0.991 185 G CA 0.220 45.276 45.100 -0.074 0.000 0.689 185 G HN 0.261 nan 8.290 nan 0.000 0.522 186 L N 1.026 122.156 121.223 -0.156 0.000 2.350 186 L HA 0.549 4.884 4.340 -0.008 0.000 0.275 186 L C 0.624 177.334 176.870 -0.267 0.000 1.099 186 L CA -0.869 53.944 54.840 -0.046 0.000 0.808 186 L CB 0.878 42.906 42.059 -0.051 0.000 1.149 186 L HN 0.179 nan 8.230 nan 0.000 0.442 187 H N 3.247 122.325 119.070 0.013 0.000 2.538 187 H HA 0.412 4.963 4.556 -0.007 0.000 0.353 187 H C -0.443 174.891 175.328 0.010 0.000 1.109 187 H CA -0.781 55.252 56.048 -0.025 0.000 1.192 187 H CB 2.304 32.047 29.762 -0.032 0.000 1.555 187 H HN 0.423 nan 8.280 nan 0.000 0.518 188 I N 3.285 123.886 120.570 0.052 0.000 2.618 188 I HA -0.138 4.028 4.170 -0.008 0.000 0.284 188 I C 1.205 177.272 176.117 -0.083 0.000 1.146 188 I CA 0.296 61.610 61.300 0.023 0.000 1.425 188 I CB 0.833 38.870 38.000 0.063 0.000 1.383 188 I HN 0.473 nan 8.210 nan 0.000 0.562 189 L N 4.883 125.952 121.223 -0.256 0.000 2.556 189 L HA 0.129 4.465 4.340 -0.008 0.000 0.226 189 L C 0.515 176.766 176.870 -1.032 0.000 1.089 189 L CA -0.033 54.499 54.840 -0.513 0.000 0.864 189 L CB -0.240 41.483 42.059 -0.560 0.000 1.067 189 L HN 0.592 nan 8.230 nan 0.000 0.477 190 N N 1.525 119.562 118.700 -1.105 0.000 2.356 190 N HA 0.007 4.742 4.740 -0.008 0.000 0.252 190 N C -0.353 174.757 175.510 -0.666 0.000 1.241 190 N CA 0.744 52.922 53.050 -1.453 0.000 0.861 190 N CB 0.322 38.524 38.487 -0.475 0.000 1.075 190 N HN 0.063 nan 8.380 nan 0.000 0.461 191 E N 0.666 120.621 120.200 -0.408 0.000 2.317 191 E HA 0.591 4.936 4.350 -0.008 0.000 0.270 191 E C 0.694 177.431 176.600 0.228 0.000 0.885 191 E CA -0.650 55.785 56.400 0.059 0.000 0.760 191 E CB 1.845 31.668 29.700 0.204 0.000 1.227 191 E HN 0.670 nan 8.360 nan 0.000 0.434 192 G N 2.409 111.302 108.800 0.155 0.000 2.645 192 G HA2 -0.238 3.718 3.960 -0.008 0.000 0.239 192 G HA3 -0.238 3.718 3.960 -0.008 0.000 0.239 192 G C -0.287 174.700 174.900 0.146 0.000 1.331 192 G CA 0.122 45.312 45.100 0.150 0.000 0.890 192 G HN 0.625 nan 8.290 nan 0.000 0.572 193 D N -0.719 119.756 120.400 0.125 0.000 2.556 193 D HA 0.209 4.845 4.640 -0.008 0.000 0.237 193 D C 0.626 176.988 176.300 0.105 0.000 1.296 193 D CA 0.035 54.097 54.000 0.104 0.000 0.807 193 D CB 1.115 41.948 40.800 0.056 0.000 1.084 193 D HN 0.363 nan 8.370 nan 0.000 0.510 194 V N 4.793 124.782 119.914 0.126 0.000 2.450 194 V HA 0.075 4.191 4.120 -0.008 0.000 0.281 194 V C -1.739 174.421 176.094 0.111 0.000 1.019 194 V CA -0.819 61.539 62.300 0.097 0.000 1.062 194 V CB 0.265 32.141 31.823 0.088 0.000 0.979 194 V HN 0.016 nan 8.190 nan 0.000 0.477 195 P HA 0.036 nan 4.420 nan 0.000 0.266 195 P C 0.680 178.038 177.300 0.096 0.000 1.195 195 P CA 0.187 63.334 63.100 0.078 0.000 0.768 195 P CB 0.670 32.382 31.700 0.020 0.000 0.838 196 T N -0.998 113.647 114.554 0.150 0.000 3.069 196 T HA 0.252 4.598 4.350 -0.008 0.000 0.252 196 T C -0.041 174.782 174.700 0.204 0.000 1.053 196 T CA -0.068 62.139 62.100 0.177 0.000 0.964 196 T CB -0.405 68.604 68.868 0.234 0.000 1.005 196 T HN 0.364 nan 8.240 nan 0.000 0.532 197 F N 1.615 121.533 119.950 -0.055 0.000 2.653 197 F HA 0.547 5.070 4.527 -0.007 0.000 0.327 197 F C -2.145 173.560 175.800 -0.158 0.000 1.195 197 F CA -1.162 56.722 58.000 -0.193 0.000 0.993 197 F CB 1.724 40.559 39.000 -0.275 0.000 1.259 197 F HN -0.081 nan 8.300 nan 0.000 0.478 198 D N 4.641 124.661 120.400 -0.634 0.000 2.542 198 D HA 0.319 4.954 4.640 -0.008 0.000 0.252 198 D C -1.496 174.471 176.300 -0.555 0.000 1.222 198 D CA 0.196 53.940 54.000 -0.428 0.000 0.895 198 D CB 2.180 42.851 40.800 -0.216 0.000 1.207 198 D HN 0.588 nan 8.370 nan 0.000 0.558 199 T N 3.739 118.055 114.554 -0.397 0.000 2.916 199 T HA 0.497 4.843 4.350 -0.008 0.000 0.298 199 T C -0.344 174.339 174.700 -0.028 0.000 1.031 199 T CA -0.574 61.380 62.100 -0.244 0.000 0.993 199 T CB 0.842 69.571 68.868 -0.233 0.000 1.045 199 T HN 0.301 nan 8.240 nan 0.000 0.454 200 I N 4.472 125.029 120.570 -0.023 0.000 2.276 200 I HA 0.354 4.520 4.170 -0.008 0.000 0.290 200 I C 0.214 176.353 176.117 0.036 0.000 1.109 200 I CA -0.592 60.718 61.300 0.016 0.000 1.229 200 I CB 0.406 38.405 38.000 -0.002 0.000 1.452 200 I HN 0.260 nan 8.210 nan 0.000 0.497 201 R N 4.669 125.210 120.500 0.069 0.000 2.296 201 R HA 0.335 4.670 4.340 -0.008 0.000 0.327 201 R C 0.510 176.838 176.300 0.046 0.000 1.137 201 R CA -0.255 55.884 56.100 0.064 0.000 1.020 201 R CB 0.334 30.685 30.300 0.085 0.000 1.110 201 R HN 0.743 nan 8.270 nan 0.000 0.499 202 G N 2.369 111.189 108.800 0.034 0.000 2.325 202 G HA2 -0.140 3.815 3.960 -0.008 0.000 0.274 202 G HA3 -0.140 3.815 3.960 -0.008 0.000 0.274 202 G C 1.023 175.939 174.900 0.027 0.000 0.921 202 G CA 0.675 45.791 45.100 0.027 0.000 1.340 202 G HN 1.050 nan 8.290 nan 0.000 0.447 203 G N 0.436 109.251 108.800 0.025 0.000 2.562 203 G HA2 -0.362 3.594 3.960 -0.008 0.000 0.241 203 G HA3 -0.362 3.594 3.960 -0.008 0.000 0.241 203 G C 0.767 175.687 174.900 0.033 0.000 1.120 203 G CA 1.206 46.321 45.100 0.024 0.000 0.673 203 G HN 1.096 nan 8.290 nan 0.000 0.519 204 K N 1.705 122.130 120.400 0.042 0.000 2.244 204 K HA 0.334 4.650 4.320 -0.008 0.000 0.263 204 K C 0.852 177.506 176.600 0.089 0.000 1.103 204 K CA -0.528 55.794 56.287 0.058 0.000 0.966 204 K CB 0.830 33.362 32.500 0.052 0.000 1.429 204 K HN 0.594 nan 8.250 nan 0.000 0.434 205 R N 1.701 122.253 120.500 0.086 0.000 2.811 205 R HA -0.012 4.324 4.340 -0.008 0.000 0.265 205 R C -0.909 175.516 176.300 0.208 0.000 1.026 205 R CA 0.280 56.443 56.100 0.105 0.000 1.142 205 R CB 0.378 30.712 30.300 0.056 0.000 1.027 205 R HN 0.380 nan 8.270 nan 0.000 0.465 206 Y N 1.231 121.566 120.300 0.058 0.000 2.479 206 Y HA 0.267 4.812 4.550 -0.008 0.000 0.338 206 Y C -1.512 174.474 175.900 0.143 0.000 1.055 206 Y CA -0.618 57.551 58.100 0.115 0.000 1.023 206 Y CB 1.839 40.406 38.460 0.180 0.000 1.287 206 Y HN 0.601 nan 8.280 nan 0.000 0.447 207 Q N 3.629 123.117 119.800 -0.519 0.000 2.397 207 Q HA 0.782 5.117 4.340 -0.008 0.000 0.275 207 Q C -1.352 174.332 176.000 -0.526 0.000 1.090 207 Q CA -1.132 54.456 55.803 -0.360 0.000 0.809 207 Q CB 2.769 31.413 28.738 -0.157 0.000 1.362 207 Q HN 0.758 nan 8.270 nan 0.000 0.431 208 S N 1.047 116.633 115.700 -0.191 0.000 2.596 208 S HA 0.599 5.065 4.470 -0.008 0.000 0.270 208 S C -1.108 173.545 174.600 0.088 0.000 1.155 208 S CA -1.068 57.075 58.200 -0.095 0.000 0.827 208 S CB 1.960 65.095 63.200 -0.108 0.000 1.130 208 S HN 0.574 nan 8.310 nan 0.000 0.467 209 R N 1.250 121.839 120.500 0.148 0.000 2.443 209 R HA 0.530 4.865 4.340 -0.008 0.000 0.287 209 R C -0.898 175.613 176.300 0.351 0.000 1.425 209 R CA -0.228 56.026 56.100 0.256 0.000 1.300 209 R CB 1.361 31.828 30.300 0.278 0.000 1.129 209 R HN 0.569 nan 8.270 nan 0.000 0.577 210 V N 1.226 121.302 119.914 0.269 0.000 3.346 210 V HA 0.093 4.209 4.120 -0.008 0.000 0.309 210 V C -0.302 175.839 176.094 0.078 0.000 1.457 210 V CA 0.345 62.791 62.300 0.243 0.000 1.069 210 V CB 0.582 32.511 31.823 0.176 0.000 0.944 210 V HN 0.498 nan 8.190 nan 0.000 0.449 211 D N 0.828 121.280 120.400 0.087 0.000 2.198 211 D HA 0.514 5.149 4.640 -0.008 0.000 0.245 211 D C -0.606 175.663 176.300 -0.051 0.000 1.079 211 D CA 0.111 54.122 54.000 0.018 0.000 0.854 211 D CB 2.649 43.524 40.800 0.124 0.000 1.148 211 D HN 0.045 nan 8.370 nan 0.000 0.456 212 V N 1.453 121.315 119.914 -0.087 0.000 2.709 212 V HA 0.400 4.515 4.120 -0.008 0.000 0.308 212 V C -0.010 176.198 176.094 0.189 0.000 1.062 212 V CA -0.750 61.510 62.300 -0.068 0.000 0.901 212 V CB 2.191 33.754 31.823 -0.434 0.000 1.003 212 V HN 0.478 nan 8.190 nan 0.000 0.425 213 T N 5.677 120.331 114.554 0.165 0.000 2.791 213 T HA 0.770 5.115 4.350 -0.008 0.000 0.288 213 T C -0.676 174.064 174.700 0.068 0.000 0.999 213 T CA -0.189 61.973 62.100 0.102 0.000 0.952 213 T CB 0.445 69.440 68.868 0.213 0.000 0.938 213 T HN 0.557 nan 8.240 nan 0.000 0.444 214 F N 0.437 120.395 119.950 0.013 0.000 2.620 214 F HA 0.897 5.420 4.527 -0.007 0.000 0.320 214 F C -0.239 175.621 175.800 0.100 0.000 1.069 214 F CA -1.679 56.308 58.000 -0.021 0.000 0.953 214 F CB 0.646 39.586 39.000 -0.099 0.000 1.322 214 F HN 0.729 nan 8.300 nan 0.000 0.479 215 C N -1.441 118.035 119.300 0.292 0.000 3.318 215 C HA 0.845 5.300 4.460 -0.008 0.000 0.322 215 C C 0.044 175.188 174.990 0.255 0.000 1.398 215 C CA -0.341 58.820 59.018 0.239 0.000 1.339 215 C CB 1.243 29.033 27.740 0.084 0.000 1.668 215 C HN 1.277 nan 8.230 nan 0.000 0.462 216 T N -1.266 113.411 114.554 0.204 0.000 2.802 216 T HA 0.264 4.609 4.350 -0.008 0.000 0.305 216 T C 0.875 175.635 174.700 0.100 0.000 1.053 216 T CA 0.811 63.018 62.100 0.178 0.000 1.058 216 T CB 0.764 69.706 68.868 0.123 0.000 0.988 216 T HN 1.035 nan 8.240 nan 0.000 0.539 217 E N 1.332 121.569 120.200 0.062 0.000 2.086 217 E HA -0.270 4.075 4.350 -0.008 0.000 0.200 217 E C 1.814 178.346 176.600 -0.113 0.000 1.012 217 E CA 2.308 58.614 56.400 -0.156 0.000 0.812 217 E CB -0.566 29.078 29.700 -0.093 0.000 0.743 217 E HN 0.850 nan 8.360 nan 0.000 0.453 218 D N -0.322 120.053 120.400 -0.042 0.000 2.182 218 D HA -0.222 4.414 4.640 -0.008 0.000 0.201 218 D C 1.595 177.872 176.300 -0.037 0.000 0.986 218 D CA 1.172 55.152 54.000 -0.033 0.000 0.847 218 D CB -0.274 40.521 40.800 -0.008 0.000 0.942 218 D HN 0.291 nan 8.370 nan 0.000 0.467 219 M N 0.062 119.645 119.600 -0.028 0.000 2.492 219 M HA 0.023 4.498 4.480 -0.008 0.000 0.262 219 M C 2.044 178.319 176.300 -0.042 0.000 1.090 219 M CA 0.151 55.434 55.300 -0.029 0.000 1.110 219 M CB -0.525 32.069 32.600 -0.010 0.000 1.407 219 M HN 0.059 nan 8.290 nan 0.000 0.470 220 L N 0.625 121.807 121.223 -0.069 0.000 2.079 220 L HA -0.228 4.108 4.340 -0.008 0.000 0.210 220 L C 1.699 178.540 176.870 -0.048 0.000 1.081 220 L CA 1.826 56.620 54.840 -0.077 0.000 0.752 220 L CB -1.565 40.413 42.059 -0.135 0.000 0.896 220 L HN 0.258 nan 8.230 nan 0.000 0.433 221 D N -0.506 119.866 120.400 -0.046 0.000 2.183 221 D HA -0.084 4.552 4.640 -0.008 0.000 0.203 221 D C 2.203 178.492 176.300 -0.019 0.000 0.969 221 D CA 0.711 54.694 54.000 -0.029 0.000 0.842 221 D CB 0.001 40.783 40.800 -0.030 0.000 0.957 221 D HN 0.293 nan 8.370 nan 0.000 0.484 222 L N 0.141 121.348 121.223 -0.026 0.000 2.591 222 L HA 0.218 4.553 4.340 -0.008 0.000 0.228 222 L C 0.494 177.369 176.870 0.009 0.000 1.133 222 L CA 0.160 54.983 54.840 -0.028 0.000 0.880 222 L CB 0.086 42.106 42.059 -0.065 0.000 1.033 222 L HN -0.113 nan 8.230 nan 0.000 0.450 223 I N 0.090 120.676 120.570 0.026 0.000 2.569 223 I HA 0.337 4.502 4.170 -0.008 0.000 0.296 223 I C -1.140 175.034 176.117 0.094 0.000 1.028 223 I CA -0.653 60.695 61.300 0.081 0.000 1.082 223 I CB 2.179 40.197 38.000 0.030 0.000 1.264 223 I HN 0.040 nan 8.210 nan 0.000 0.429 224 D N 2.123 122.620 120.400 0.160 0.000 2.671 224 D HA 0.509 5.144 4.640 -0.008 0.000 0.273 224 D C 0.272 176.702 176.300 0.216 0.000 1.264 224 D CA -0.126 53.967 54.000 0.154 0.000 0.788 224 D CB 1.377 42.237 40.800 0.102 0.000 1.324 224 D HN 0.765 nan 8.370 nan 0.000 0.424 225 G N -1.185 107.732 108.800 0.195 0.000 2.168 225 G HA2 -0.315 3.641 3.960 -0.008 0.000 0.263 225 G HA3 -0.315 3.641 3.960 -0.008 0.000 0.263 225 G C -0.083 174.976 174.900 0.265 0.000 0.977 225 G CA 0.001 45.215 45.100 0.190 0.000 0.659 225 G HN 0.668 nan 8.290 nan 0.000 0.533 226 W N 2.537 123.932 121.300 0.159 0.000 2.347 226 W HA 0.480 5.136 4.660 -0.007 0.000 0.333 226 W C 0.981 177.582 176.519 0.136 0.000 1.383 226 W CA 0.718 58.175 57.345 0.187 0.000 1.283 226 W CB 0.293 29.814 29.460 0.101 0.000 1.253 226 W HN 0.605 nan 8.180 nan 0.000 0.563 227 R N 3.569 123.882 120.500 -0.312 0.000 2.664 227 R HA 0.616 4.951 4.340 -0.008 0.000 0.266 227 R C -1.927 174.029 176.300 -0.574 0.000 1.046 227 R CA -1.216 54.717 56.100 -0.279 0.000 0.885 227 R CB 0.645 30.920 30.300 -0.042 0.000 1.254 227 R HN 0.167 nan 8.270 nan 0.000 0.465 228 V N 1.500 121.202 119.914 -0.353 0.000 2.834 228 V HA 0.060 4.176 4.120 -0.008 0.000 0.301 228 V C 0.290 176.302 176.094 -0.137 0.000 1.066 228 V CA 0.111 62.262 62.300 -0.248 0.000 1.052 228 V CB 1.406 33.187 31.823 -0.070 0.000 1.021 228 V HN 0.922 nan 8.190 nan 0.000 0.480 229 D N 0.946 121.281 120.400 -0.107 0.000 3.032 229 D HA 0.099 4.735 4.640 -0.008 0.000 0.280 229 D C 1.093 177.367 176.300 -0.042 0.000 1.381 229 D CA 1.064 55.021 54.000 -0.071 0.000 1.068 229 D CB 0.741 41.496 40.800 -0.074 0.000 1.148 229 D HN 0.818 nan 8.370 nan 0.000 0.401 230 E N -1.102 119.078 120.200 -0.034 0.000 4.182 230 E HA -0.123 4.222 4.350 -0.008 0.000 0.326 230 E C -0.401 176.183 176.600 -0.028 0.000 0.591 230 E CA 1.095 57.479 56.400 -0.026 0.000 1.969 230 E CB -1.010 28.675 29.700 -0.026 0.000 1.831 230 E HN 0.231 nan 8.360 nan 0.000 0.515 231 D N 0.174 120.556 120.400 -0.031 0.000 2.559 231 D HA 0.159 4.795 4.640 -0.008 0.000 0.234 231 D C 1.019 177.298 176.300 -0.034 0.000 1.226 231 D CA -0.024 53.957 54.000 -0.031 0.000 0.830 231 D CB 0.776 41.557 40.800 -0.032 0.000 1.028 231 D HN 0.072 nan 8.370 nan 0.000 0.492 232 L N 0.387 121.592 121.223 -0.032 0.000 2.221 232 L HA 0.097 4.432 4.340 -0.008 0.000 0.202 232 L C 0.422 177.279 176.870 -0.022 0.000 1.074 232 L CA 0.969 55.790 54.840 -0.033 0.000 0.795 232 L CB 0.405 42.443 42.059 -0.035 0.000 0.960 232 L HN -0.067 nan 8.230 nan 0.000 0.458 233 V N -5.727 114.181 119.914 -0.010 0.000 3.182 233 V HA 0.521 4.636 4.120 -0.008 0.000 0.308 233 V C 0.712 176.803 176.094 -0.005 0.000 1.240 233 V CA -0.141 62.156 62.300 -0.005 0.000 1.063 233 V CB 1.056 32.889 31.823 0.015 0.000 1.076 233 V HN -0.056 nan 8.190 nan 0.000 0.446 234 S N 0.649 116.345 115.700 -0.008 0.000 2.348 234 S HA 0.019 4.485 4.470 -0.008 0.000 0.219 234 S C 1.177 175.777 174.600 -0.000 0.000 1.033 234 S CA 0.975 59.168 58.200 -0.012 0.000 0.974 234 S CB -0.330 62.857 63.200 -0.021 0.000 0.868 234 S HN 1.453 nan 8.310 nan 0.000 0.459 235 S N 2.681 118.398 115.700 0.029 0.000 2.536 235 S HA -0.127 4.339 4.470 -0.008 0.000 0.294 235 S C 0.323 174.945 174.600 0.036 0.000 1.289 235 S CA 0.056 58.298 58.200 0.070 0.000 1.035 235 S CB 0.050 63.338 63.200 0.147 0.000 0.783 235 S HN 0.294 nan 8.310 nan 0.000 0.497 236 D N 0.709 121.093 120.400 -0.028 0.000 2.280 236 D HA -0.114 4.521 4.640 -0.008 0.000 0.206 236 D C 0.731 176.821 176.300 -0.350 0.000 0.988 236 D CA 1.318 55.140 54.000 -0.297 0.000 0.886 236 D CB -0.488 39.970 40.800 -0.569 0.000 0.914 236 D HN 0.690 nan 8.370 nan 0.000 0.473 237 H N 0.880 119.931 119.070 -0.032 0.000 2.629 237 H HA 0.185 4.736 4.556 -0.008 0.000 0.357 237 H C 0.481 175.826 175.328 0.029 0.000 1.121 237 H CA 0.017 56.120 56.048 0.091 0.000 1.406 237 H CB 0.718 30.593 29.762 0.189 0.000 1.456 237 H HN -0.053 nan 8.280 nan 0.000 0.579 238 N N 0.727 119.519 118.700 0.155 0.000 2.372 238 N HA 0.193 4.928 4.740 -0.008 0.000 0.291 238 N C 0.410 175.965 175.510 0.076 0.000 1.024 238 N CA -0.383 52.709 53.050 0.071 0.000 0.873 238 N CB 2.143 40.648 38.487 0.031 0.000 1.206 238 N HN 0.697 nan 8.380 nan 0.000 0.486 239 G N 0.636 109.451 108.800 0.026 0.000 2.580 239 G HA2 0.573 4.528 3.960 -0.008 0.000 0.278 239 G HA3 0.573 4.528 3.960 -0.008 0.000 0.278 239 G C -0.253 174.597 174.900 -0.083 0.000 1.212 239 G CA -0.233 44.865 45.100 -0.004 0.000 0.939 239 G HN 0.420 nan 8.290 nan 0.000 0.513 240 M N -1.040 118.484 119.600 -0.128 0.000 2.690 240 M HA 0.605 5.080 4.480 -0.008 0.000 0.302 240 M C -0.743 175.401 176.300 -0.259 0.000 1.234 240 M CA -0.670 54.443 55.300 -0.311 0.000 0.853 240 M CB 2.904 35.242 32.600 -0.437 0.000 1.748 240 M HN 0.251 nan 8.290 nan 0.000 0.469 241 V N 1.248 120.956 119.914 -0.343 0.000 2.971 241 V HA 0.805 4.921 4.120 -0.008 0.000 0.309 241 V C -1.423 174.633 176.094 -0.064 0.000 1.130 241 V CA -0.660 61.506 62.300 -0.223 0.000 0.964 241 V CB 2.192 33.916 31.823 -0.164 0.000 1.029 241 V HN 0.838 nan 8.190 nan 0.000 0.427 242 F N 0.744 120.661 119.950 -0.055 0.000 2.744 242 F HA 0.666 5.189 4.527 -0.007 0.000 0.311 242 F C -1.342 174.498 175.800 0.066 0.000 1.144 242 F CA -1.009 57.025 58.000 0.057 0.000 0.938 242 F CB 1.409 40.536 39.000 0.211 0.000 1.292 242 F HN 0.363 nan 8.300 nan 0.000 0.444 243 N N 1.702 120.593 118.700 0.318 0.000 2.384 243 N HA 0.655 5.391 4.740 -0.008 0.000 0.301 243 N C -1.345 174.322 175.510 0.262 0.000 1.133 243 N CA -0.499 52.662 53.050 0.186 0.000 0.853 243 N CB 2.786 41.342 38.487 0.115 0.000 1.241 243 N HN 0.662 nan 8.380 nan 0.000 0.502 244 I N 1.647 122.322 120.570 0.174 0.000 2.389 244 I HA 0.259 4.425 4.170 -0.008 0.000 0.288 244 I C 0.034 176.171 176.117 0.033 0.000 0.999 244 I CA -0.817 60.545 61.300 0.103 0.000 1.129 244 I CB 1.243 39.268 38.000 0.041 0.000 1.288 244 I HN 0.062 nan 8.210 nan 0.000 0.444 245 R N 7.352 127.845 120.500 -0.012 0.000 2.272 245 R HA 0.356 4.691 4.340 -0.008 0.000 0.334 245 R C 0.155 176.372 176.300 -0.138 0.000 1.117 245 R CA 0.022 56.104 56.100 -0.030 0.000 0.966 245 R CB 0.375 30.666 30.300 -0.015 0.000 1.049 245 R HN 0.740 nan 8.270 nan 0.000 0.477 246 L N 0.787 121.931 121.223 -0.132 0.000 3.195 246 L HA 0.066 4.402 4.340 -0.008 0.000 0.290 246 L C 0.715 177.596 176.870 0.018 0.000 1.092 246 L CA 0.167 54.796 54.840 -0.350 0.000 1.094 246 L CB 0.037 41.400 42.059 -1.161 0.000 1.743 246 L HN 0.604 nan 8.230 nan 0.000 0.579 247 Q N 1.827 121.745 119.800 0.195 0.000 2.352 247 Q HA 0.009 4.345 4.340 -0.008 0.000 0.347 247 Q C 0.657 176.822 176.000 0.275 0.000 1.233 247 Q CA 2.013 57.929 55.803 0.188 0.000 1.080 247 Q CB -2.622 26.163 28.738 0.080 0.000 1.195 247 Q HN 0.638 nan 8.270 nan 0.000 0.297 248 K N 0.000 120.675 120.400 0.459 0.000 2.780 248 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 248 K CA 0.000 56.547 56.287 0.434 0.000 0.838 248 K CB 0.000 32.625 32.500 0.208 0.000 1.064 248 K HN 0.000 nan 8.250 nan 0.000 0.543