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 2bju_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSNDNIELVD FQNIMFYGDA EVGDNQQPFT FILDTGSANL WVPSVKcTTA DATA SEQUENCE GcLTKHLYDS SKSRTYEKDG TKVEMNYVSG TVSGFFSKDL VTVGNLSLPY DATA SEQUENCE KFIEVIDTNG FEPTYTASTF DGILGLGWKD LSIGSVDPIV VELKNQNKIE DATA SEQUENCE NALFTFYLPV HDKHTGFLTI GGIEERFYEG PLTYEKLNHD LYWQITLDAH DATA SEQUENCE VGNIMLEKAN CIVDSGTSAI TVPTDFLNKM LQNLDVIKVP FLPFYVTLcN DATA SEQUENCE NSKLPTFEFT SENGKYTLEP EYYLQHIEDV GPGLcMLNII GLDFPVPTFI DATA SEQUENCE LGDPFMRKYF TVFDYDNHSV GIALAKKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.573 174.600 -0.045 0.000 1.055 1 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 1 S CB 0.000 63.128 63.200 -0.120 0.000 0.593 2 S N 2.235 117.915 115.700 -0.034 0.000 3.251 2 S HA -0.237 4.234 4.470 0.001 0.000 0.633 2 S C -0.013 174.588 174.600 0.001 0.000 2.788 2 S CA 0.746 58.939 58.200 -0.011 0.000 3.086 2 S CB -1.641 61.559 63.200 -0.000 0.000 0.327 2 S HN 1.382 nan 8.310 nan 0.000 1.718 3 N N -1.051 117.661 118.700 0.021 0.000 5.971 3 N HA -0.091 4.650 4.740 0.001 0.000 0.390 3 N C -1.511 174.022 175.510 0.038 0.000 1.130 3 N CA 0.831 53.905 53.050 0.040 0.000 2.259 3 N CB -0.579 37.948 38.487 0.066 0.000 0.654 3 N HN 1.110 nan 8.380 nan 0.000 0.614 4 D N 0.542 120.972 120.400 0.049 0.000 2.329 4 D HA 0.279 4.920 4.640 0.001 0.000 0.232 4 D C -1.205 175.141 176.300 0.077 0.000 1.088 4 D CA -0.213 53.816 54.000 0.050 0.000 0.835 4 D CB 0.390 41.210 40.800 0.034 0.000 1.078 4 D HN 0.319 nan 8.370 nan 0.000 0.495 5 N N 4.184 122.944 118.700 0.100 0.000 2.417 5 N HA 0.326 5.067 4.740 0.001 0.000 0.274 5 N C -0.728 174.953 175.510 0.285 0.000 0.987 5 N CA -0.465 52.694 53.050 0.183 0.000 0.912 5 N CB 1.693 40.209 38.487 0.049 0.000 1.177 5 N HN 0.384 nan 8.380 nan 0.000 0.490 6 I N 1.336 122.093 120.570 0.312 0.000 2.330 6 I HA 0.145 4.316 4.170 0.001 0.000 0.289 6 I C 0.719 176.997 176.117 0.268 0.000 1.001 6 I CA -0.482 60.967 61.300 0.250 0.000 1.193 6 I CB 1.363 39.446 38.000 0.138 0.000 1.345 6 I HN 0.338 nan 8.210 nan 0.000 0.461 7 E N 6.381 126.675 120.200 0.157 0.000 2.373 7 E HA 0.353 4.704 4.350 0.001 0.000 0.267 7 E C -1.153 175.403 176.600 -0.072 0.000 1.032 7 E CA -0.311 55.949 56.400 -0.234 0.000 0.889 7 E CB 0.761 30.332 29.700 -0.215 0.000 0.984 7 E HN 0.475 nan 8.360 nan 0.000 0.425 8 L N 4.111 125.243 121.223 -0.151 0.000 2.317 8 L HA 0.446 4.787 4.340 0.001 0.000 0.281 8 L C -0.836 176.060 176.870 0.044 0.000 1.024 8 L CA -1.130 53.738 54.840 0.048 0.000 0.810 8 L CB 1.730 43.769 42.059 -0.033 0.000 1.240 8 L HN 0.322 nan 8.230 nan 0.000 0.427 9 V N 1.277 121.293 119.914 0.171 0.000 2.417 9 V HA 0.192 4.312 4.120 0.001 0.000 0.291 9 V C -0.339 175.868 176.094 0.189 0.000 1.024 9 V CA -0.628 61.770 62.300 0.164 0.000 0.861 9 V CB 1.850 33.803 31.823 0.218 0.000 0.985 9 V HN 0.722 nan 8.190 nan 0.000 0.436 10 D N 2.933 123.417 120.400 0.140 0.000 2.345 10 D HA 0.275 4.916 4.640 0.001 0.000 0.247 10 D C -0.915 175.511 176.300 0.210 0.000 1.108 10 D CA -0.031 54.055 54.000 0.144 0.000 0.894 10 D CB 0.840 41.700 40.800 0.099 0.000 1.203 10 D HN 0.408 nan 8.370 nan 0.000 0.430 11 F N 3.616 123.567 119.950 0.002 0.000 2.366 11 F HA 0.216 4.744 4.527 0.001 0.000 0.366 11 F C -0.041 175.751 175.800 -0.014 0.000 1.096 11 F CA -0.383 57.642 58.000 0.041 0.000 1.060 11 F CB 0.405 39.466 39.000 0.101 0.000 1.282 11 F HN 0.562 nan 8.300 nan 0.000 0.450 12 Q N 3.412 122.951 119.800 -0.436 0.000 2.480 12 Q HA -0.377 3.964 4.340 0.001 0.000 0.265 12 Q C 0.460 176.198 176.000 -0.437 0.000 1.072 12 Q CA 0.972 56.417 55.803 -0.597 0.000 1.018 12 Q CB -1.634 26.672 28.738 -0.721 0.000 1.433 12 Q HN 0.906 nan 8.270 nan 0.000 0.513 13 N N -1.158 117.377 118.700 -0.276 0.000 2.753 13 N HA -0.230 4.511 4.740 0.001 0.000 0.251 13 N C 0.067 175.552 175.510 -0.041 0.000 1.097 13 N CA 1.679 54.656 53.050 -0.123 0.000 0.786 13 N CB -0.891 37.490 38.487 -0.177 0.000 1.137 13 N HN 0.675 nan 8.380 nan 0.000 0.566 14 I N -2.334 118.233 120.570 -0.004 0.000 4.032 14 I HA 0.246 4.417 4.170 0.001 0.000 0.313 14 I C 0.562 176.716 176.117 0.063 0.000 1.272 14 I CA 0.232 61.566 61.300 0.057 0.000 1.307 14 I CB 0.212 38.279 38.000 0.113 0.000 1.155 14 I HN 0.224 nan 8.210 nan 0.000 0.431 15 M N 0.657 120.276 119.600 0.033 0.000 2.822 15 M HA 0.326 4.807 4.480 0.001 0.000 0.275 15 M C -2.102 174.003 176.300 -0.324 0.000 1.084 15 M CA -0.874 54.331 55.300 -0.158 0.000 0.814 15 M CB 1.356 33.819 32.600 -0.228 0.000 1.693 15 M HN 0.046 nan 8.290 nan 0.000 0.531 16 F N 0.692 120.354 119.950 -0.479 0.000 2.579 16 F HA 0.946 5.474 4.527 0.001 0.000 0.324 16 F C -1.836 173.594 175.800 -0.617 0.000 1.058 16 F CA -0.875 56.841 58.000 -0.473 0.000 0.944 16 F CB 1.178 40.068 39.000 -0.183 0.000 1.245 16 F HN 0.548 nan 8.300 nan 0.000 0.477 17 Y N -0.043 120.407 120.300 0.250 0.000 2.605 17 Y HA 0.795 5.345 4.550 0.001 0.000 0.343 17 Y C 0.257 176.331 175.900 0.291 0.000 1.036 17 Y CA -1.479 56.716 58.100 0.158 0.000 1.065 17 Y CB 2.408 40.941 38.460 0.121 0.000 1.288 17 Y HN 1.003 nan 8.280 nan 0.000 0.481 18 G N 0.111 109.175 108.800 0.440 0.000 2.619 18 G HA2 0.521 4.482 3.960 0.001 0.000 0.296 18 G HA3 0.521 4.482 3.960 0.001 0.000 0.296 18 G C -1.944 173.162 174.900 0.343 0.000 1.334 18 G CA -0.721 44.588 45.100 0.349 0.000 0.934 18 G HN 0.417 nan 8.290 nan 0.000 0.476 19 D N -0.172 120.389 120.400 0.269 0.000 2.193 19 D HA 0.737 5.378 4.640 0.001 0.000 0.249 19 D C 0.175 176.653 176.300 0.296 0.000 1.034 19 D CA 0.291 54.452 54.000 0.269 0.000 0.902 19 D CB 1.932 42.827 40.800 0.159 0.000 1.182 19 D HN 0.657 nan 8.370 nan 0.000 0.436 20 A N 1.442 124.510 122.820 0.414 0.000 2.609 20 A HA 0.664 4.984 4.320 0.001 0.000 0.291 20 A C -1.194 176.630 177.584 0.399 0.000 1.096 20 A CA -0.768 51.459 52.037 0.316 0.000 0.684 20 A CB 1.327 20.406 19.000 0.131 0.000 1.282 20 A HN 0.386 nan 8.150 nan 0.000 0.412 21 E N -0.646 119.703 120.200 0.247 0.000 2.277 21 E HA 0.683 5.034 4.350 0.001 0.000 0.266 21 E C -1.109 175.617 176.600 0.210 0.000 0.901 21 E CA -0.636 55.924 56.400 0.267 0.000 0.782 21 E CB 2.229 32.014 29.700 0.141 0.000 1.228 21 E HN 0.457 nan 8.360 nan 0.000 0.424 22 V N 0.962 121.051 119.914 0.291 0.000 2.735 22 V HA 0.902 5.023 4.120 0.001 0.000 0.310 22 V C 0.126 176.381 176.094 0.268 0.000 1.061 22 V CA -0.208 62.153 62.300 0.102 0.000 0.913 22 V CB 1.538 33.202 31.823 -0.265 0.000 1.005 22 V HN 0.852 nan 8.190 nan 0.000 0.428 23 G N 3.434 112.384 108.800 0.251 0.000 2.692 23 G HA2 -0.077 3.884 3.960 0.001 0.000 0.686 23 G HA3 -0.077 3.884 3.960 0.001 0.000 0.686 23 G C 0.000 175.020 174.900 0.200 0.000 1.243 23 G CA -0.013 45.276 45.100 0.314 0.000 0.782 23 G HN 1.062 nan 8.290 nan 0.000 0.625 24 D N -0.659 119.848 120.400 0.178 0.000 2.363 24 D HA -0.072 4.569 4.640 0.001 0.000 0.226 24 D C 1.368 177.728 176.300 0.100 0.000 1.020 24 D CA 0.982 55.057 54.000 0.124 0.000 0.892 24 D CB -0.518 40.349 40.800 0.112 0.000 0.900 24 D HN 0.815 nan 8.370 nan 0.000 0.531 25 N N -0.413 118.351 118.700 0.107 0.000 2.322 25 N HA -0.091 4.650 4.740 0.001 0.000 0.194 25 N C -0.291 175.261 175.510 0.070 0.000 1.126 25 N CA -0.380 52.716 53.050 0.077 0.000 0.845 25 N CB 0.079 38.604 38.487 0.063 0.000 0.976 25 N HN -0.248 nan 8.380 nan 0.000 0.475 26 Q N 0.307 120.164 119.800 0.094 0.000 2.460 26 Q HA -0.201 4.140 4.340 0.001 0.000 0.311 26 Q C -1.056 174.974 176.000 0.051 0.000 1.396 26 Q CA 0.843 56.693 55.803 0.079 0.000 0.838 26 Q CB -2.257 26.510 28.738 0.048 0.000 1.140 26 Q HN 0.734 nan 8.270 nan 0.000 0.415 27 Q N 1.727 121.588 119.800 0.101 0.000 2.271 27 Q HA 0.222 4.563 4.340 0.001 0.000 0.273 27 Q C -1.860 174.019 176.000 -0.202 0.000 1.051 27 Q CA -1.027 54.764 55.803 -0.019 0.000 0.901 27 Q CB 0.501 29.334 28.738 0.159 0.000 1.174 27 Q HN 0.161 nan 8.270 nan 0.000 0.385 28 P HA 0.280 nan 4.420 nan 0.000 0.288 28 P C -1.153 175.563 177.300 -0.973 0.000 1.267 28 P CA -0.134 62.680 63.100 -0.477 0.000 0.815 28 P CB 0.741 32.198 31.700 -0.404 0.000 0.989 29 F N -0.834 119.035 119.950 -0.136 0.000 2.626 29 F HA 0.392 4.920 4.527 0.001 0.000 0.311 29 F C 0.458 176.092 175.800 -0.278 0.000 1.088 29 F CA -0.548 57.291 58.000 -0.269 0.000 0.949 29 F CB 1.875 40.572 39.000 -0.505 0.000 1.322 29 F HN 0.040 nan 8.300 nan 0.000 0.461 30 T N 2.143 116.621 114.554 -0.127 0.000 2.794 30 T HA 0.640 4.990 4.350 0.001 0.000 0.280 30 T C -1.252 173.305 174.700 -0.237 0.000 0.987 30 T CA -0.306 61.751 62.100 -0.071 0.000 0.993 30 T CB 0.385 69.227 68.868 -0.043 0.000 0.939 30 T HN 0.238 nan 8.240 nan 0.000 0.449 31 F N 1.750 121.814 119.950 0.191 0.000 2.551 31 F HA 0.550 5.078 4.527 0.002 0.000 0.316 31 F C 0.353 176.230 175.800 0.128 0.000 1.089 31 F CA -1.231 56.862 58.000 0.155 0.000 0.915 31 F CB 1.104 40.169 39.000 0.108 0.000 1.186 31 F HN 0.374 nan 8.300 nan 0.000 0.456 32 I N 3.916 124.571 120.570 0.141 0.000 2.556 32 I HA 0.064 4.235 4.170 0.001 0.000 0.284 32 I C -0.536 175.586 176.117 0.008 0.000 1.114 32 I CA 0.102 61.359 61.300 -0.071 0.000 1.418 32 I CB 0.429 38.197 38.000 -0.388 0.000 1.394 32 I HN 0.316 nan 8.210 nan 0.000 0.552 33 L N 6.437 127.619 121.223 -0.067 0.000 2.277 33 L HA 0.355 4.696 4.340 0.001 0.000 0.284 33 L C -0.618 176.250 176.870 -0.003 0.000 1.028 33 L CA -0.332 54.549 54.840 0.069 0.000 0.835 33 L CB 0.788 43.050 42.059 0.339 0.000 1.215 33 L HN 0.504 nan 8.230 nan 0.000 0.425 34 D N 1.405 121.807 120.400 0.004 0.000 2.462 34 D HA 0.138 4.779 4.640 0.001 0.000 0.245 34 D C 1.157 177.509 176.300 0.087 0.000 1.122 34 D CA -0.393 53.608 54.000 0.002 0.000 0.864 34 D CB 1.602 42.409 40.800 0.012 0.000 1.098 34 D HN 0.543 nan 8.370 nan 0.000 0.541 35 T N -0.077 114.533 114.554 0.093 0.000 3.113 35 T HA 0.059 4.409 4.350 0.001 0.000 0.263 35 T C 1.589 176.525 174.700 0.394 0.000 1.143 35 T CA 0.491 62.734 62.100 0.238 0.000 1.090 35 T CB 0.071 68.984 68.868 0.075 0.000 0.922 35 T HN 0.314 nan 8.240 nan 0.000 0.521 36 G N 0.876 109.855 108.800 0.299 0.000 3.141 36 G HA2 0.415 4.376 3.960 0.001 0.000 0.218 36 G HA3 0.415 4.376 3.960 0.001 0.000 0.218 36 G C 0.362 175.481 174.900 0.364 0.000 1.170 36 G CA 0.121 45.467 45.100 0.410 0.000 0.769 36 G HN 0.770 nan 8.290 nan 0.000 0.546 37 S N -2.361 113.490 115.700 0.252 0.000 2.720 37 S HA 0.739 5.210 4.470 0.001 0.000 0.287 37 S C -0.251 174.464 174.600 0.192 0.000 1.168 37 S CA -0.109 58.216 58.200 0.208 0.000 0.832 37 S CB 1.894 65.219 63.200 0.208 0.000 1.166 37 S HN 0.753 nan 8.310 nan 0.000 0.493 38 A N 0.489 123.422 122.820 0.189 0.000 2.538 38 A HA 0.560 4.880 4.320 0.001 0.000 0.276 38 A C -0.435 177.227 177.584 0.131 0.000 0.908 38 A CA -0.469 51.659 52.037 0.151 0.000 1.042 38 A CB -0.735 18.334 19.000 0.116 0.000 1.218 38 A HN 0.704 nan 8.150 nan 0.000 0.517 39 N N -0.884 117.908 118.700 0.153 0.000 2.312 39 N HA 0.636 5.377 4.740 0.001 0.000 0.296 39 N C -1.203 174.300 175.510 -0.012 0.000 1.193 39 N CA -0.580 52.460 53.050 -0.016 0.000 0.773 39 N CB 2.069 40.337 38.487 -0.365 0.000 1.435 39 N HN 0.178 nan 8.380 nan 0.000 0.484 40 L N 1.294 122.481 121.223 -0.060 0.000 2.264 40 L HA 0.570 4.911 4.340 0.001 0.000 0.289 40 L C -1.757 175.059 176.870 -0.090 0.000 1.044 40 L CA -0.468 54.365 54.840 -0.012 0.000 0.807 40 L CB 0.041 42.115 42.059 0.024 0.000 1.192 40 L HN 0.538 nan 8.230 nan 0.000 0.425 41 W N 5.320 126.656 121.300 0.061 0.000 2.471 41 W HA 0.687 5.348 4.660 0.002 0.000 0.318 41 W C -0.993 175.570 176.519 0.073 0.000 1.034 41 W CA -0.684 56.684 57.345 0.039 0.000 1.224 41 W CB 1.849 31.295 29.460 -0.023 0.000 1.335 41 W HN 0.227 nan 8.180 nan 0.000 0.452 42 V N 5.564 125.584 119.914 0.178 0.000 2.577 42 V HA 0.456 4.576 4.120 0.001 0.000 0.303 42 V C -2.043 174.058 176.094 0.012 0.000 1.042 42 V CA -2.402 59.865 62.300 -0.054 0.000 0.872 42 V CB 2.149 33.720 31.823 -0.420 0.000 0.998 42 V HN 0.260 nan 8.190 nan 0.000 0.423 43 P HA 0.195 nan 4.420 nan 0.000 0.276 43 P C -0.374 177.036 177.300 0.185 0.000 1.230 43 P CA 0.083 63.260 63.100 0.129 0.000 0.776 43 P CB 1.460 33.292 31.700 0.220 0.000 0.888 44 S N 1.510 117.301 115.700 0.153 0.000 2.616 44 S HA 0.181 4.652 4.470 0.001 0.000 0.277 44 S C 1.590 176.277 174.600 0.145 0.000 1.234 44 S CA -0.719 57.590 58.200 0.181 0.000 1.028 44 S CB 0.436 63.700 63.200 0.108 0.000 0.988 44 S HN 0.320 nan 8.310 nan 0.000 0.522 45 V N 2.950 122.935 119.914 0.117 0.000 2.688 45 V HA -0.053 4.067 4.120 0.001 0.000 0.256 45 V C 1.603 177.735 176.094 0.063 0.000 1.084 45 V CA 1.573 63.915 62.300 0.071 0.000 1.103 45 V CB -0.917 30.919 31.823 0.022 0.000 0.688 45 V HN 0.844 nan 8.190 nan 0.000 0.480 46 K N -0.288 120.161 120.400 0.081 0.000 2.487 46 K HA 0.175 4.495 4.320 0.001 0.000 0.192 46 K C 0.818 177.469 176.600 0.086 0.000 1.027 46 K CA 0.483 56.824 56.287 0.090 0.000 1.054 46 K CB 0.005 32.588 32.500 0.139 0.000 0.824 46 K HN 0.602 nan 8.250 nan 0.000 0.510 47 c N 2.429 121.078 118.600 0.081 0.000 2.373 47 c HA 0.180 4.751 4.570 0.001 0.000 0.354 47 c C 1.475 175.601 174.090 0.060 0.000 1.249 47 c CA -0.318 56.053 56.329 0.070 0.000 1.784 47 c CB -0.565 41.989 42.510 0.074 0.000 2.408 47 c HN 0.513 nan 8.230 nan 0.000 0.542 48 T N 1.240 115.824 114.554 0.049 0.000 3.182 48 T HA 0.188 4.538 4.350 0.001 0.000 0.277 48 T C 0.533 175.251 174.700 0.031 0.000 1.013 48 T CA 0.237 62.359 62.100 0.036 0.000 0.900 48 T CB -0.590 68.296 68.868 0.030 0.000 1.098 48 T HN 0.860 nan 8.240 nan 0.000 0.543 49 T N -0.483 114.094 114.554 0.039 0.000 2.855 49 T HA 0.537 4.888 4.350 0.001 0.000 0.314 49 T C 1.857 176.574 174.700 0.027 0.000 1.077 49 T CA -0.088 62.033 62.100 0.035 0.000 1.095 49 T CB 0.839 69.735 68.868 0.047 0.000 0.987 49 T HN 0.245 nan 8.240 nan 0.000 0.546 50 A N 1.843 124.672 122.820 0.015 0.000 1.948 50 A HA 0.065 4.386 4.320 0.001 0.000 0.220 50 A C 2.513 180.085 177.584 -0.019 0.000 1.177 50 A CA 1.992 54.025 52.037 -0.007 0.000 0.636 50 A CB -1.708 17.283 19.000 -0.014 0.000 0.815 50 A HN 1.124 nan 8.150 nan 0.000 0.449 51 G N -1.186 107.625 108.800 0.018 0.000 2.418 51 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 51 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 51 G C 1.570 176.465 174.900 -0.009 0.000 1.158 51 G CA 1.256 46.364 45.100 0.012 0.000 0.771 51 G HN 0.525 nan 8.290 nan 0.000 0.545 52 c N 0.221 118.876 118.600 0.092 0.000 2.435 52 c HA 0.070 4.641 4.570 0.001 0.000 0.279 52 c C 2.676 176.763 174.090 -0.005 0.000 1.321 52 c CA 0.074 56.458 56.329 0.090 0.000 1.752 52 c CB -0.829 41.747 42.510 0.110 0.000 1.959 52 c HN 0.322 nan 8.230 nan 0.000 0.500 53 L N 1.464 122.673 121.223 -0.025 0.000 2.261 53 L HA -0.099 4.242 4.340 0.001 0.000 0.216 53 L C 2.590 179.401 176.870 -0.098 0.000 1.114 53 L CA 2.256 57.066 54.840 -0.049 0.000 0.777 53 L CB -1.594 40.441 42.059 -0.041 0.000 0.910 53 L HN 0.560 nan 8.230 nan 0.000 0.440 54 T N -4.935 109.528 114.554 -0.151 0.000 3.086 54 T HA 0.113 4.464 4.350 0.001 0.000 0.250 54 T C 0.842 175.361 174.700 -0.302 0.000 1.074 54 T CA -0.234 61.734 62.100 -0.221 0.000 0.988 54 T CB 0.331 69.043 68.868 -0.260 0.000 0.988 54 T HN -0.082 nan 8.240 nan 0.000 0.530 55 K N 1.259 121.503 120.400 -0.260 0.000 2.238 55 K HA 0.415 4.736 4.320 0.001 0.000 0.239 55 K C -0.797 175.659 176.600 -0.240 0.000 0.987 55 K CA -0.769 55.339 56.287 -0.298 0.000 0.857 55 K CB 0.866 33.264 32.500 -0.170 0.000 1.154 55 K HN 0.405 nan 8.250 nan 0.000 0.439 56 H N 0.507 119.542 119.070 -0.058 0.000 2.803 56 H HA 0.247 4.803 4.556 0.001 0.000 0.330 56 H C -0.222 175.221 175.328 0.191 0.000 1.057 56 H CA 0.038 56.048 56.048 -0.063 0.000 1.458 56 H CB 0.332 29.925 29.762 -0.282 0.000 1.470 56 H HN 0.085 nan 8.280 nan 0.000 0.560 57 L N 3.288 124.694 121.223 0.305 0.000 2.362 57 L HA 0.288 4.629 4.340 0.001 0.000 0.271 57 L C -0.751 176.424 176.870 0.508 0.000 1.002 57 L CA -1.133 53.950 54.840 0.405 0.000 0.818 57 L CB 1.539 43.718 42.059 0.199 0.000 1.298 57 L HN 0.618 nan 8.230 nan 0.000 0.420 58 Y N 1.998 122.557 120.300 0.433 0.000 2.327 58 Y HA 0.250 4.801 4.550 0.001 0.000 0.336 58 Y C -0.464 175.550 175.900 0.190 0.000 1.035 58 Y CA -0.247 58.091 58.100 0.397 0.000 1.165 58 Y CB 1.067 39.661 38.460 0.222 0.000 1.181 58 Y HN 0.463 nan 8.280 nan 0.000 0.494 59 D N 4.228 124.385 120.400 -0.406 0.000 2.460 59 D HA 0.094 4.735 4.640 0.001 0.000 0.232 59 D C 0.753 176.587 176.300 -0.777 0.000 1.079 59 D CA -0.006 53.706 54.000 -0.480 0.000 0.864 59 D CB 1.272 41.957 40.800 -0.191 0.000 1.048 59 D HN 0.747 nan 8.370 nan 0.000 0.523 60 S N 1.716 116.779 115.700 -1.061 0.000 2.400 60 S HA -0.235 4.235 4.470 0.001 0.000 0.232 60 S C 1.916 176.229 174.600 -0.480 0.000 1.025 60 S CA 1.363 59.010 58.200 -0.922 0.000 0.993 60 S CB -0.390 61.983 63.200 -1.377 0.000 0.808 60 S HN 0.413 nan 8.310 nan 0.000 0.478 61 S N 1.859 117.360 115.700 -0.330 0.000 2.442 61 S HA 0.003 4.474 4.470 0.001 0.000 0.236 61 S C 1.546 176.107 174.600 -0.065 0.000 1.007 61 S CA 0.537 58.657 58.200 -0.133 0.000 0.965 61 S CB -0.372 62.773 63.200 -0.092 0.000 0.773 61 S HN 0.455 nan 8.310 nan 0.000 0.504 62 K N 1.220 121.568 120.400 -0.087 0.000 2.404 62 K HA 0.281 4.602 4.320 0.001 0.000 0.194 62 K C 0.425 177.044 176.600 0.031 0.000 1.023 62 K CA 0.108 56.381 56.287 -0.024 0.000 1.094 62 K CB 0.352 32.833 32.500 -0.033 0.000 0.841 62 K HN 0.391 nan 8.250 nan 0.000 0.523 63 S N 0.584 116.322 115.700 0.062 0.000 2.449 63 S HA 0.303 4.774 4.470 0.001 0.000 0.310 63 S C 0.760 175.463 174.600 0.172 0.000 1.096 63 S CA -0.690 57.599 58.200 0.148 0.000 1.095 63 S CB 1.222 64.574 63.200 0.254 0.000 1.007 63 S HN 0.107 nan 8.310 nan 0.000 0.474 64 R N 1.757 122.341 120.500 0.141 0.000 2.235 64 R HA 0.004 4.344 4.340 0.001 0.000 0.213 64 R C 1.449 177.838 176.300 0.148 0.000 1.059 64 R CA 1.487 57.664 56.100 0.127 0.000 0.997 64 R CB -0.282 30.072 30.300 0.090 0.000 0.884 64 R HN 0.783 nan 8.270 nan 0.000 0.462 65 T N -3.036 111.626 114.554 0.180 0.000 3.086 65 T HA 0.016 4.367 4.350 0.001 0.000 0.250 65 T C 0.211 175.050 174.700 0.231 0.000 1.074 65 T CA -0.455 61.746 62.100 0.168 0.000 0.988 65 T CB -0.228 68.731 68.868 0.150 0.000 0.988 65 T HN 0.121 nan 8.240 nan 0.000 0.530 66 Y N 3.296 123.694 120.300 0.164 0.000 2.632 66 Y HA 0.266 4.816 4.550 0.001 0.000 0.329 66 Y C -0.174 175.801 175.900 0.126 0.000 1.174 66 Y CA -0.791 57.427 58.100 0.197 0.000 1.469 66 Y CB 0.189 38.782 38.460 0.222 0.000 1.242 66 Y HN 0.234 nan 8.280 nan 0.000 0.540 67 E N 6.770 126.712 120.200 -0.430 0.000 2.145 67 E HA 0.160 4.511 4.350 0.001 0.000 0.262 67 E C -0.881 175.271 176.600 -0.747 0.000 0.883 67 E CA -1.007 55.090 56.400 -0.506 0.000 0.748 67 E CB 1.327 30.901 29.700 -0.210 0.000 1.140 67 E HN 0.539 nan 8.360 nan 0.000 0.417 68 K N 2.837 122.730 120.400 -0.844 0.000 2.485 68 K HA -0.075 4.245 4.320 0.001 0.000 0.277 68 K C -0.185 176.286 176.600 -0.215 0.000 0.990 68 K CA 0.588 56.579 56.287 -0.494 0.000 0.994 68 K CB 0.657 33.023 32.500 -0.224 0.000 0.906 68 K HN 0.530 nan 8.250 nan 0.000 0.488 69 D N 1.719 122.075 120.400 -0.073 0.000 3.163 69 D HA 0.117 4.758 4.640 0.001 0.000 0.228 69 D C 0.844 177.148 176.300 0.006 0.000 1.521 69 D CA 1.255 55.236 54.000 -0.032 0.000 1.334 69 D CB 0.201 40.998 40.800 -0.005 0.000 1.126 69 D HN 0.782 nan 8.370 nan 0.000 0.304 70 G N 0.494 109.347 108.800 0.088 0.000 2.175 70 G HA2 -0.221 3.740 3.960 0.001 0.000 0.244 70 G HA3 -0.221 3.740 3.960 0.001 0.000 0.244 70 G C 0.374 175.310 174.900 0.060 0.000 0.982 70 G CA 0.648 45.720 45.100 -0.048 0.000 0.641 70 G HN 0.471 nan 8.290 nan 0.000 0.527 71 T N 2.417 117.062 114.554 0.151 0.000 2.822 71 T HA 0.308 4.659 4.350 0.001 0.000 0.288 71 T C 0.785 175.598 174.700 0.189 0.000 0.991 71 T CA 0.624 62.831 62.100 0.179 0.000 1.176 71 T CB 0.561 69.589 68.868 0.266 0.000 0.951 71 T HN 0.419 nan 8.240 nan 0.000 0.526 72 K N 2.329 122.798 120.400 0.115 0.000 2.326 72 K HA 0.405 4.726 4.320 0.001 0.000 0.275 72 K C -0.481 176.128 176.600 0.014 0.000 1.018 72 K CA -0.454 55.885 56.287 0.086 0.000 0.962 72 K CB 0.775 33.316 32.500 0.070 0.000 0.953 72 K HN 0.274 nan 8.250 nan 0.000 0.475 73 V N 2.789 122.667 119.914 -0.061 0.000 2.588 73 V HA 0.267 4.388 4.120 0.001 0.000 0.304 73 V C -0.484 175.603 176.094 -0.011 0.000 1.042 73 V CA -0.721 61.505 62.300 -0.124 0.000 0.877 73 V CB 1.724 33.298 31.823 -0.414 0.000 0.996 73 V HN 0.738 nan 8.190 nan 0.000 0.425 74 E N 4.605 124.825 120.200 0.034 0.000 2.246 74 E HA 0.545 4.896 4.350 0.001 0.000 0.266 74 E C -1.294 175.361 176.600 0.091 0.000 0.880 74 E CA -0.534 55.903 56.400 0.062 0.000 0.762 74 E CB 2.298 32.026 29.700 0.047 0.000 1.180 74 E HN 0.710 nan 8.360 nan 0.000 0.416 75 M N 3.518 123.178 119.600 0.100 0.000 2.393 75 M HA 0.431 4.912 4.480 0.001 0.000 0.299 75 M C -1.794 174.525 176.300 0.032 0.000 1.103 75 M CA -0.568 54.785 55.300 0.088 0.000 0.910 75 M CB 1.512 34.191 32.600 0.132 0.000 1.659 75 M HN 0.282 nan 8.290 nan 0.000 0.445 76 N N 3.361 122.086 118.700 0.042 0.000 2.455 76 N HA 0.246 4.986 4.740 0.001 0.000 0.280 76 N C -0.763 174.789 175.510 0.069 0.000 1.055 76 N CA -0.494 52.582 53.050 0.043 0.000 0.961 76 N CB 1.197 39.702 38.487 0.029 0.000 1.121 76 N HN 0.554 nan 8.380 nan 0.000 0.476 77 Y N 2.595 122.852 120.300 -0.071 0.000 2.618 77 Y HA 0.175 4.726 4.550 0.001 0.000 0.236 77 Y C 1.377 177.259 175.900 -0.029 0.000 0.993 77 Y CA 0.865 58.916 58.100 -0.081 0.000 1.043 77 Y CB -0.429 37.986 38.460 -0.075 0.000 1.041 77 Y HN 0.282 nan 8.280 nan 0.000 0.468 78 V N -1.484 118.216 119.914 -0.357 0.000 2.627 78 V HA 0.096 4.217 4.120 0.001 0.000 0.239 78 V C 1.148 177.169 176.094 -0.120 0.000 1.077 78 V CA 1.469 63.569 62.300 -0.334 0.000 1.103 78 V CB 0.286 31.856 31.823 -0.422 0.000 0.802 78 V HN 0.468 nan 8.190 nan 0.000 0.482 79 S N -0.605 115.071 115.700 -0.039 0.000 3.082 79 S HA 0.548 5.019 4.470 0.001 0.000 0.253 79 S C 0.030 174.648 174.600 0.030 0.000 0.961 79 S CA 0.333 58.528 58.200 -0.008 0.000 1.129 79 S CB 0.072 63.263 63.200 -0.015 0.000 1.083 79 S HN 0.664 nan 8.310 nan 0.000 0.605 80 G N 0.632 109.472 108.800 0.066 0.000 2.694 80 G HA2 0.583 4.544 3.960 0.001 0.000 0.290 80 G HA3 0.583 4.544 3.960 0.001 0.000 0.290 80 G C -0.693 174.252 174.900 0.075 0.000 1.386 80 G CA -0.349 44.796 45.100 0.076 0.000 0.872 80 G HN 0.333 nan 8.290 nan 0.000 0.475 81 T N -2.033 112.551 114.554 0.050 0.000 2.867 81 T HA 0.674 5.025 4.350 0.001 0.000 0.282 81 T C -0.566 174.139 174.700 0.007 0.000 1.000 81 T CA -0.679 61.440 62.100 0.032 0.000 1.042 81 T CB 1.775 70.661 68.868 0.030 0.000 0.973 81 T HN 0.483 nan 8.240 nan 0.000 0.465 82 V N 3.187 123.085 119.914 -0.027 0.000 2.495 82 V HA 0.740 4.861 4.120 0.001 0.000 0.298 82 V C 0.100 176.203 176.094 0.015 0.000 1.031 82 V CA -0.690 61.570 62.300 -0.066 0.000 0.871 82 V CB 1.545 33.218 31.823 -0.249 0.000 0.988 82 V HN 1.267 nan 8.190 nan 0.000 0.432 83 S N 2.871 118.588 115.700 0.028 0.000 2.570 83 S HA 1.022 5.493 4.470 0.001 0.000 0.286 83 S C -0.233 174.385 174.600 0.029 0.000 1.099 83 S CA 0.002 58.231 58.200 0.050 0.000 0.913 83 S CB 2.479 65.708 63.200 0.048 0.000 1.085 83 S HN 1.372 nan 8.310 nan 0.000 0.480 84 G N 0.506 109.306 108.800 0.000 0.000 2.474 84 G HA2 0.639 4.600 3.960 0.001 0.000 0.234 84 G HA3 0.639 4.600 3.960 0.001 0.000 0.234 84 G C -1.671 173.191 174.900 -0.064 0.000 1.204 84 G CA -0.265 44.766 45.100 -0.115 0.000 0.939 84 G HN 1.584 nan 8.290 nan 0.000 0.491 85 F N -2.129 117.725 119.950 -0.159 0.000 2.719 85 F HA 0.766 5.294 4.527 0.001 0.000 0.309 85 F C -1.184 174.453 175.800 -0.272 0.000 1.138 85 F CA -1.815 56.069 58.000 -0.193 0.000 0.943 85 F CB 0.871 39.840 39.000 -0.053 0.000 1.304 85 F HN 0.450 nan 8.300 nan 0.000 0.445 86 F N 1.394 121.385 119.950 0.069 0.000 2.459 86 F HA 0.563 5.091 4.527 0.002 0.000 0.346 86 F C 0.649 176.409 175.800 -0.066 0.000 1.128 86 F CA 0.519 58.437 58.000 -0.137 0.000 1.268 86 F CB 1.272 40.176 39.000 -0.161 0.000 1.161 86 F HN 0.583 nan 8.300 nan 0.000 0.583 87 S N 1.678 117.263 115.700 -0.193 0.000 2.588 87 S HA 0.435 4.906 4.470 0.001 0.000 0.275 87 S C -1.232 173.056 174.600 -0.520 0.000 1.130 87 S CA -1.080 56.972 58.200 -0.246 0.000 0.855 87 S CB 2.246 65.347 63.200 -0.165 0.000 1.116 87 S HN 0.507 nan 8.310 nan 0.000 0.472 88 K N 1.401 121.681 120.400 -0.200 0.000 2.345 88 K HA 0.637 4.958 4.320 0.001 0.000 0.255 88 K C -1.813 174.924 176.600 0.227 0.000 0.934 88 K CA -0.391 55.864 56.287 -0.054 0.000 0.801 88 K CB 1.260 33.705 32.500 -0.092 0.000 1.137 88 K HN 0.639 nan 8.250 nan 0.000 0.424 89 D N 2.506 123.169 120.400 0.437 0.000 2.665 89 D HA 0.172 4.813 4.640 0.001 0.000 0.287 89 D C -1.600 174.882 176.300 0.303 0.000 1.266 89 D CA -0.628 53.635 54.000 0.438 0.000 0.830 89 D CB 1.236 42.416 40.800 0.633 0.000 1.356 89 D HN 0.414 nan 8.370 nan 0.000 0.437 90 L N 1.423 122.782 121.223 0.227 0.000 2.477 90 L HA 0.319 4.660 4.340 0.001 0.000 0.272 90 L C -0.840 176.087 176.870 0.095 0.000 1.157 90 L CA 0.253 55.181 54.840 0.148 0.000 0.889 90 L CB 0.384 42.521 42.059 0.129 0.000 1.158 90 L HN 0.146 nan 8.230 nan 0.000 0.473 91 V N 4.622 124.568 119.914 0.053 0.000 2.417 91 V HA 0.449 4.570 4.120 0.001 0.000 0.291 91 V C 0.122 176.191 176.094 -0.040 0.000 1.024 91 V CA -0.531 61.745 62.300 -0.040 0.000 0.861 91 V CB 1.749 33.501 31.823 -0.118 0.000 0.985 91 V HN 0.823 nan 8.190 nan 0.000 0.436 92 T N 4.638 119.180 114.554 -0.019 0.000 2.770 92 T HA 0.521 4.872 4.350 0.001 0.000 0.283 92 T C -0.358 174.332 174.700 -0.018 0.000 0.988 92 T CA -0.384 61.714 62.100 -0.003 0.000 0.957 92 T CB 1.242 70.132 68.868 0.036 0.000 0.930 92 T HN 0.636 nan 8.240 nan 0.000 0.443 93 V N 1.276 121.165 119.914 -0.042 0.000 2.376 93 V HA 0.912 5.033 4.120 0.001 0.000 0.287 93 V C 0.778 176.872 176.094 -0.001 0.000 1.015 93 V CA -0.050 62.224 62.300 -0.042 0.000 0.834 93 V CB 0.226 31.977 31.823 -0.120 0.000 1.001 93 V HN 1.117 nan 8.190 nan 0.000 0.428 94 G N 5.446 114.269 108.800 0.040 0.000 2.583 94 G HA2 -0.369 3.592 3.960 0.001 0.000 0.292 94 G HA3 -0.369 3.592 3.960 0.001 0.000 0.292 94 G C 0.559 175.486 174.900 0.046 0.000 1.203 94 G CA 0.808 45.944 45.100 0.059 0.000 0.987 94 G HN 1.625 nan 8.290 nan 0.000 0.554 95 N N 0.216 118.940 118.700 0.041 0.000 2.268 95 N HA 0.357 5.098 4.740 0.001 0.000 0.204 95 N C 0.448 175.971 175.510 0.021 0.000 1.124 95 N CA -0.225 52.844 53.050 0.033 0.000 0.838 95 N CB 0.253 38.760 38.487 0.034 0.000 0.994 95 N HN 0.505 nan 8.380 nan 0.000 0.489 96 L N 0.941 122.171 121.223 0.011 0.000 2.341 96 L HA 0.521 4.862 4.340 0.001 0.000 0.267 96 L C -0.329 176.536 176.870 -0.009 0.000 1.009 96 L CA -0.900 53.940 54.840 -0.001 0.000 0.819 96 L CB 2.005 44.057 42.059 -0.012 0.000 1.323 96 L HN 0.160 nan 8.230 nan 0.000 0.425 97 S N 2.398 118.095 115.700 -0.005 0.000 2.588 97 S HA 0.915 5.385 4.470 0.001 0.000 0.275 97 S C -1.024 173.577 174.600 0.002 0.000 1.130 97 S CA -0.787 57.411 58.200 -0.002 0.000 0.855 97 S CB 2.365 65.577 63.200 0.020 0.000 1.116 97 S HN 0.717 nan 8.310 nan 0.000 0.472 98 L N -2.434 118.796 121.223 0.012 0.000 2.612 98 L HA 0.743 5.084 4.340 0.001 0.000 0.256 98 L C -3.473 173.453 176.870 0.094 0.000 0.949 98 L CA -2.273 52.592 54.840 0.042 0.000 0.867 98 L CB 1.596 43.673 42.059 0.029 0.000 1.417 98 L HN 0.369 nan 8.230 nan 0.000 0.414 99 P HA 0.242 nan 4.420 nan 0.000 0.268 99 P C -1.799 175.626 177.300 0.209 0.000 1.204 99 P CA 0.573 63.756 63.100 0.138 0.000 0.768 99 P CB 0.110 31.860 31.700 0.083 0.000 0.842 100 Y N 1.510 121.851 120.300 0.069 0.000 2.552 100 Y HA 0.361 4.911 4.550 0.001 0.000 0.337 100 Y C -0.441 175.536 175.900 0.127 0.000 1.094 100 Y CA -1.202 56.932 58.100 0.058 0.000 1.028 100 Y CB 2.043 40.523 38.460 0.032 0.000 1.321 100 Y HN 0.121 nan 8.280 nan 0.000 0.456 101 K N 6.088 126.158 120.400 -0.549 0.000 2.262 101 K HA 0.459 4.780 4.320 0.001 0.000 0.282 101 K C -1.514 174.960 176.600 -0.209 0.000 1.066 101 K CA -0.256 55.794 56.287 -0.395 0.000 0.901 101 K CB 0.186 32.357 32.500 -0.548 0.000 1.089 101 K HN 0.488 nan 8.250 nan 0.000 0.476 102 F N 2.376 122.306 119.950 -0.032 0.000 2.664 102 F HA 0.588 5.116 4.527 0.001 0.000 0.329 102 F C -0.830 174.922 175.800 -0.079 0.000 1.090 102 F CA -1.494 56.484 58.000 -0.037 0.000 0.978 102 F CB 0.663 39.619 39.000 -0.074 0.000 1.378 102 F HN 0.128 nan 8.300 nan 0.000 0.495 103 I N 1.498 121.957 120.570 -0.186 0.000 2.312 103 I HA 0.234 4.405 4.170 0.001 0.000 0.290 103 I C -0.402 175.596 176.117 -0.199 0.000 1.008 103 I CA -0.414 60.572 61.300 -0.523 0.000 1.226 103 I CB 1.379 38.765 38.000 -1.024 0.000 1.371 103 I HN 0.702 nan 8.210 nan 0.000 0.468 104 E N 6.516 126.499 120.200 -0.361 0.000 2.152 104 E HA 0.307 4.658 4.350 0.001 0.000 0.285 104 E C -1.177 175.174 176.600 -0.415 0.000 1.043 104 E CA -0.532 55.697 56.400 -0.286 0.000 0.839 104 E CB 1.044 30.458 29.700 -0.477 0.000 1.069 104 E HN 0.365 nan 8.360 nan 0.000 0.399 105 V N 7.098 126.931 119.914 -0.135 0.000 2.407 105 V HA 0.112 4.232 4.120 0.001 0.000 0.278 105 V C 0.908 176.968 176.094 -0.056 0.000 1.037 105 V CA -0.444 61.814 62.300 -0.070 0.000 0.900 105 V CB 1.282 33.126 31.823 0.036 0.000 0.983 105 V HN 0.796 nan 8.190 nan 0.000 0.459 106 I N 1.769 122.314 120.570 -0.041 0.000 3.616 106 I HA 0.249 4.420 4.170 0.001 0.000 0.296 106 I C 0.464 176.601 176.117 0.033 0.000 1.226 106 I CA 0.807 62.123 61.300 0.026 0.000 1.394 106 I CB 0.114 38.167 38.000 0.088 0.000 1.171 106 I HN 0.615 nan 8.210 nan 0.000 0.442 107 D N 0.943 121.352 120.400 0.016 0.000 2.505 107 D HA 0.229 4.870 4.640 0.001 0.000 0.250 107 D C 0.675 176.960 176.300 -0.025 0.000 1.164 107 D CA -0.032 53.974 54.000 0.011 0.000 0.870 107 D CB 1.470 42.285 40.800 0.025 0.000 1.160 107 D HN 0.060 nan 8.370 nan 0.000 0.549 108 T N 0.395 114.926 114.554 -0.039 0.000 3.069 108 T HA 0.090 4.441 4.350 0.001 0.000 0.252 108 T C 1.200 175.887 174.700 -0.022 0.000 1.053 108 T CA -0.269 61.767 62.100 -0.106 0.000 0.964 108 T CB -0.017 68.726 68.868 -0.209 0.000 1.005 108 T HN 0.135 nan 8.240 nan 0.000 0.532 109 N N 2.296 121.003 118.700 0.011 0.000 2.223 109 N HA -0.021 4.719 4.740 0.001 0.000 0.185 109 N C 2.082 177.627 175.510 0.060 0.000 1.016 109 N CA 1.396 54.468 53.050 0.036 0.000 0.863 109 N CB -0.727 37.779 38.487 0.031 0.000 0.983 109 N HN 0.657 nan 8.380 nan 0.000 0.429 110 G N -1.117 107.719 108.800 0.061 0.000 2.559 110 G HA2 -0.181 3.780 3.960 0.001 0.000 0.216 110 G HA3 -0.181 3.780 3.960 0.001 0.000 0.216 110 G C 0.740 175.772 174.900 0.219 0.000 1.126 110 G CA -0.047 45.121 45.100 0.113 0.000 0.778 110 G HN 0.238 nan 8.290 nan 0.000 0.543 111 F N 1.420 121.308 119.950 -0.104 0.000 2.639 111 F HA 0.396 4.924 4.527 0.001 0.000 0.300 111 F C 0.296 176.068 175.800 -0.047 0.000 1.109 111 F CA -1.361 56.503 58.000 -0.226 0.000 1.335 111 F CB 0.168 38.896 39.000 -0.454 0.000 1.014 111 F HN -0.058 nan 8.300 nan 0.000 0.537 112 E N 1.249 121.493 120.200 0.074 0.000 2.248 112 E HA 0.271 4.622 4.350 0.001 0.000 0.272 112 E C -1.571 175.050 176.600 0.036 0.000 1.008 112 E CA -1.723 54.679 56.400 0.003 0.000 0.856 112 E CB 0.569 30.280 29.700 0.019 0.000 1.120 112 E HN 0.049 nan 8.360 nan 0.000 0.397 113 P HA 0.089 nan 4.420 nan 0.000 0.257 113 P C 0.669 177.889 177.300 -0.134 0.000 1.281 113 P CA 0.216 63.282 63.100 -0.057 0.000 0.826 113 P CB 0.320 32.000 31.700 -0.034 0.000 1.237 114 T N -0.649 113.794 114.554 -0.184 0.000 2.665 114 T HA -0.228 4.122 4.350 0.001 0.000 0.268 114 T C 1.533 175.944 174.700 -0.481 0.000 1.035 114 T CA 1.362 63.282 62.100 -0.300 0.000 1.151 114 T CB -1.010 67.627 68.868 -0.384 0.000 0.862 114 T HN 0.176 nan 8.240 nan 0.000 0.438 115 Y N 1.580 121.359 120.300 -0.868 0.000 2.097 115 Y HA -0.246 4.304 4.550 0.001 0.000 0.282 115 Y C 2.800 178.351 175.900 -0.581 0.000 1.152 115 Y CA 1.640 59.246 58.100 -0.824 0.000 1.136 115 Y CB -0.386 37.726 38.460 -0.580 0.000 0.975 115 Y HN 0.137 nan 8.280 nan 0.000 0.498 116 T N 0.303 114.616 114.554 -0.402 0.000 2.788 116 T HA -0.182 4.169 4.350 0.001 0.000 0.268 116 T C 1.912 176.396 174.700 -0.361 0.000 1.044 116 T CA 1.139 63.003 62.100 -0.394 0.000 1.139 116 T CB -0.578 68.162 68.868 -0.214 0.000 0.867 116 T HN 0.504 nan 8.240 nan 0.000 0.454 117 A N 1.122 123.772 122.820 -0.284 0.000 2.067 117 A HA 0.138 4.459 4.320 0.001 0.000 0.219 117 A C 1.536 178.972 177.584 -0.246 0.000 1.158 117 A CA 0.545 52.462 52.037 -0.202 0.000 0.661 117 A CB -0.134 18.798 19.000 -0.114 0.000 0.801 117 A HN 0.417 nan 8.150 nan 0.000 0.452 118 S N -1.390 114.076 115.700 -0.389 0.000 2.690 118 S HA 0.398 4.869 4.470 0.001 0.000 0.291 118 S C 1.205 175.424 174.600 -0.635 0.000 1.138 118 S CA 0.100 58.040 58.200 -0.433 0.000 1.013 118 S CB 1.551 64.584 63.200 -0.278 0.000 1.053 118 S HN 0.535 nan 8.310 nan 0.000 0.539 119 T N -1.208 112.972 114.554 -0.622 0.000 3.086 119 T HA 0.226 4.576 4.350 0.001 0.000 0.250 119 T C 0.370 174.685 174.700 -0.642 0.000 1.074 119 T CA -0.285 61.462 62.100 -0.589 0.000 0.988 119 T CB -0.693 67.911 68.868 -0.440 0.000 0.988 119 T HN 0.495 nan 8.240 nan 0.000 0.530 120 F N 1.206 120.696 119.950 -0.767 0.000 2.406 120 F HA 0.587 5.115 4.527 0.001 0.000 0.327 120 F C 0.628 176.217 175.800 -0.351 0.000 1.153 120 F CA -1.216 56.402 58.000 -0.636 0.000 1.218 120 F CB 0.633 39.236 39.000 -0.662 0.000 1.215 120 F HN -0.222 nan 8.300 nan 0.000 0.570 121 D N 0.815 121.171 120.400 -0.075 0.000 2.323 121 D HA 0.231 4.872 4.640 0.001 0.000 0.218 121 D C 0.833 177.284 176.300 0.251 0.000 0.973 121 D CA 0.942 54.946 54.000 0.007 0.000 0.890 121 D CB 0.631 41.496 40.800 0.109 0.000 1.011 121 D HN 0.747 nan 8.370 nan 0.000 0.499 122 G N -0.104 108.817 108.800 0.202 0.000 2.788 122 G HA2 0.643 4.604 3.960 0.001 0.000 0.293 122 G HA3 0.643 4.604 3.960 0.001 0.000 0.293 122 G C -1.549 173.685 174.900 0.558 0.000 1.392 122 G CA -0.619 44.692 45.100 0.353 0.000 0.810 122 G HN -0.019 nan 8.290 nan 0.000 0.508 123 I N 0.467 121.380 120.570 0.571 0.000 2.499 123 I HA 0.393 4.563 4.170 0.001 0.000 0.288 123 I C -1.060 175.265 176.117 0.347 0.000 1.048 123 I CA -0.578 60.939 61.300 0.362 0.000 1.062 123 I CB 2.312 40.368 38.000 0.094 0.000 1.238 123 I HN 0.267 nan 8.210 nan 0.000 0.426 124 L N 6.004 127.308 121.223 0.134 0.000 2.277 124 L HA 0.642 4.983 4.340 0.001 0.000 0.284 124 L C 0.438 177.301 176.870 -0.012 0.000 1.028 124 L CA -0.248 54.531 54.840 -0.101 0.000 0.835 124 L CB 0.983 42.784 42.059 -0.429 0.000 1.215 124 L HN 0.724 nan 8.230 nan 0.000 0.425 125 G N 4.445 113.280 108.800 0.058 0.000 2.467 125 G HA2 0.410 4.371 3.960 0.001 0.000 0.257 125 G HA3 0.410 4.371 3.960 0.001 0.000 0.257 125 G C 0.029 174.944 174.900 0.025 0.000 1.227 125 G CA -0.421 44.733 45.100 0.090 0.000 0.835 125 G HN 0.728 nan 8.290 nan 0.000 0.556 126 L N 2.216 123.482 121.223 0.072 0.000 3.358 126 L HA 0.286 4.627 4.340 0.001 0.000 0.301 126 L C 1.499 178.639 176.870 0.449 0.000 1.276 126 L CA -0.330 54.544 54.840 0.056 0.000 1.028 126 L CB 0.451 42.321 42.059 -0.316 0.000 1.421 126 L HN 0.685 nan 8.230 nan 0.000 0.604 127 G N -0.744 108.286 108.800 0.382 0.000 2.531 127 G HA2 0.200 4.161 3.960 0.001 0.000 0.253 127 G HA3 0.200 4.161 3.960 0.001 0.000 0.253 127 G C -1.273 173.761 174.900 0.224 0.000 1.439 127 G CA -0.285 45.054 45.100 0.398 0.000 1.056 127 G HN -0.000 nan 8.290 nan 0.000 0.555 128 W N -0.774 120.522 121.300 -0.007 0.000 2.415 128 W HA 0.508 5.169 4.660 0.001 0.000 0.355 128 W C 1.670 178.195 176.519 0.011 0.000 1.161 128 W CA -0.653 56.704 57.345 0.020 0.000 1.315 128 W CB 1.610 30.972 29.460 -0.163 0.000 1.261 128 W HN 0.521 nan 8.180 nan 0.000 0.636 129 K N 0.332 120.876 120.400 0.240 0.000 2.089 129 K HA -0.256 4.065 4.320 0.001 0.000 0.210 129 K C 0.901 177.562 176.600 0.102 0.000 1.048 129 K CA 2.226 58.585 56.287 0.121 0.000 0.926 129 K CB -0.095 32.463 32.500 0.098 0.000 0.714 129 K HN 0.432 nan 8.250 nan 0.000 0.448 130 D N 0.506 120.981 120.400 0.126 0.000 2.312 130 D HA -0.109 4.532 4.640 0.001 0.000 0.211 130 D C 1.492 177.802 176.300 0.017 0.000 0.964 130 D CA 0.436 54.470 54.000 0.058 0.000 0.877 130 D CB 0.081 40.906 40.800 0.042 0.000 0.924 130 D HN 0.173 nan 8.370 nan 0.000 0.515 131 L N 0.276 121.503 121.223 0.008 0.000 2.492 131 L HA 0.088 4.428 4.340 0.001 0.000 0.223 131 L C 0.681 177.560 176.870 0.015 0.000 1.132 131 L CA 0.254 55.057 54.840 -0.062 0.000 0.850 131 L CB -0.284 41.673 42.059 -0.169 0.000 0.966 131 L HN -0.142 nan 8.230 nan 0.000 0.454 132 S N -0.626 115.103 115.700 0.048 0.000 2.601 132 S HA 0.402 4.873 4.470 0.001 0.000 0.271 132 S C 0.210 174.854 174.600 0.074 0.000 1.305 132 S CA -0.728 57.513 58.200 0.069 0.000 1.022 132 S CB 0.578 63.810 63.200 0.052 0.000 0.940 132 S HN 0.155 nan 8.310 nan 0.000 0.525 133 I N 2.155 122.785 120.570 0.101 0.000 2.496 133 I HA 0.423 4.594 4.170 0.001 0.000 0.285 133 I C 1.472 177.696 176.117 0.178 0.000 1.080 133 I CA 0.639 62.017 61.300 0.130 0.000 1.404 133 I CB 0.283 38.348 38.000 0.108 0.000 1.403 133 I HN 1.109 nan 8.210 nan 0.000 0.539 134 G N 3.844 112.711 108.800 0.111 0.000 2.143 134 G HA2 -0.322 3.639 3.960 0.001 0.000 0.249 134 G HA3 -0.322 3.639 3.960 0.001 0.000 0.249 134 G C 0.576 175.401 174.900 -0.126 0.000 0.981 134 G CA 0.204 45.291 45.100 -0.022 0.000 0.665 134 G HN 0.851 nan 8.290 nan 0.000 0.528 135 S N -2.035 113.632 115.700 -0.056 0.000 3.628 135 S HA -0.186 4.285 4.470 0.001 0.000 0.373 135 S C 0.610 175.142 174.600 -0.114 0.000 0.968 135 S CA 0.759 58.922 58.200 -0.061 0.000 1.215 135 S CB -1.172 61.995 63.200 -0.054 0.000 0.912 135 S HN 1.623 nan 8.310 nan 0.000 0.495 136 V N 2.927 122.768 119.914 -0.122 0.000 2.432 136 V HA 0.279 4.400 4.120 0.001 0.000 0.275 136 V C 0.628 176.667 176.094 -0.092 0.000 1.043 136 V CA -0.889 61.303 62.300 -0.180 0.000 0.925 136 V CB 1.430 33.110 31.823 -0.237 0.000 0.985 136 V HN 0.457 nan 8.190 nan 0.000 0.466 137 D N 6.356 126.698 120.400 -0.097 0.000 2.458 137 D HA 0.171 4.812 4.640 0.001 0.000 0.243 137 D C -2.219 174.084 176.300 0.006 0.000 1.146 137 D CA -0.906 53.055 54.000 -0.064 0.000 0.877 137 D CB 0.920 41.676 40.800 -0.072 0.000 1.176 137 D HN 0.338 nan 8.370 nan 0.000 0.461 138 P HA 0.036 nan 4.420 nan 0.000 0.268 138 P C 1.179 178.421 177.300 -0.097 0.000 1.208 138 P CA -0.137 62.909 63.100 -0.090 0.000 0.777 138 P CB 0.683 32.179 31.700 -0.341 0.000 0.875 139 I N 1.480 121.939 120.570 -0.184 0.000 2.151 139 I HA -0.262 3.909 4.170 0.001 0.000 0.243 139 I C 2.055 178.027 176.117 -0.243 0.000 1.080 139 I CA 1.620 62.677 61.300 -0.404 0.000 1.339 139 I CB -0.428 37.207 38.000 -0.608 0.000 1.039 139 I HN 0.171 nan 8.210 nan 0.000 0.409 140 V N 0.156 119.949 119.914 -0.202 0.000 2.427 140 V HA -0.201 3.920 4.120 0.001 0.000 0.248 140 V C 2.407 178.396 176.094 -0.175 0.000 1.051 140 V CA 1.268 63.508 62.300 -0.100 0.000 1.048 140 V CB -0.253 31.669 31.823 0.165 0.000 0.666 140 V HN 0.238 nan 8.190 nan 0.000 0.456 141 V N 0.138 119.808 119.914 -0.406 0.000 2.332 141 V HA -0.307 3.814 4.120 0.001 0.000 0.248 141 V C 2.513 178.510 176.094 -0.161 0.000 1.055 141 V CA 2.451 64.536 62.300 -0.357 0.000 1.038 141 V CB -0.535 30.979 31.823 -0.514 0.000 0.651 141 V HN 0.625 nan 8.190 nan 0.000 0.450 142 E N 0.139 120.271 120.200 -0.114 0.000 2.072 142 E HA -0.164 4.187 4.350 0.001 0.000 0.191 142 E C 2.079 178.659 176.600 -0.033 0.000 0.985 142 E CA 1.184 57.563 56.400 -0.034 0.000 0.801 142 E CB -0.292 29.445 29.700 0.061 0.000 0.750 142 E HN 0.559 nan 8.360 nan 0.000 0.452 143 L N 0.413 121.604 121.223 -0.054 0.000 2.079 143 L HA -0.215 4.126 4.340 0.001 0.000 0.210 143 L C 2.528 179.387 176.870 -0.018 0.000 1.081 143 L CA 1.718 56.536 54.840 -0.035 0.000 0.752 143 L CB -0.460 41.572 42.059 -0.044 0.000 0.896 143 L HN 0.123 nan 8.230 nan 0.000 0.433 144 K N 0.286 120.673 120.400 -0.022 0.000 2.057 144 K HA -0.149 4.172 4.320 0.001 0.000 0.206 144 K C 1.874 178.472 176.600 -0.005 0.000 1.050 144 K CA 1.384 57.668 56.287 -0.005 0.000 0.935 144 K CB -0.072 32.427 32.500 -0.002 0.000 0.715 144 K HN 0.149 nan 8.250 nan 0.000 0.439 145 N N 0.958 119.648 118.700 -0.016 0.000 2.205 145 N HA -0.152 4.589 4.740 0.001 0.000 0.186 145 N C 0.852 176.360 175.510 -0.003 0.000 1.015 145 N CA 1.231 54.275 53.050 -0.010 0.000 0.862 145 N CB -0.022 38.454 38.487 -0.018 0.000 0.986 145 N HN 0.465 nan 8.380 nan 0.000 0.429 146 Q N 0.435 120.234 119.800 -0.003 0.000 2.280 146 Q HA 0.210 4.551 4.340 0.001 0.000 0.202 146 Q C -0.460 175.543 176.000 0.005 0.000 0.903 146 Q CA -0.270 55.535 55.803 0.002 0.000 0.948 146 Q CB 0.153 28.893 28.738 0.004 0.000 1.058 146 Q HN 0.224 nan 8.270 nan 0.000 0.493 147 N N 0.633 119.336 118.700 0.006 0.000 2.708 147 N HA -0.230 4.510 4.740 0.001 0.000 0.249 147 N C 0.085 175.601 175.510 0.010 0.000 1.097 147 N CA 1.041 54.097 53.050 0.010 0.000 0.710 147 N CB -0.665 37.828 38.487 0.010 0.000 1.032 147 N HN 0.419 nan 8.380 nan 0.000 0.551 148 K N 0.067 120.472 120.400 0.008 0.000 2.361 148 K HA 0.172 4.493 4.320 0.001 0.000 0.196 148 K C 1.252 177.860 176.600 0.013 0.000 1.039 148 K CA 0.735 57.028 56.287 0.009 0.000 1.001 148 K CB 0.379 32.881 32.500 0.003 0.000 0.795 148 K HN 0.506 nan 8.250 nan 0.000 0.495 149 I N -3.372 117.208 120.570 0.016 0.000 2.969 149 I HA 0.354 4.525 4.170 0.001 0.000 0.307 149 I C 0.210 176.344 176.117 0.029 0.000 1.149 149 I CA -0.795 60.521 61.300 0.026 0.000 1.008 149 I CB 2.285 40.305 38.000 0.035 0.000 1.232 149 I HN -0.314 nan 8.210 nan 0.000 0.435 150 E N 1.809 122.030 120.200 0.035 0.000 2.447 150 E HA 0.218 4.569 4.350 0.001 0.000 0.195 150 E C -0.632 175.994 176.600 0.044 0.000 1.028 150 E CA 0.522 56.943 56.400 0.035 0.000 0.876 150 E CB 0.338 30.057 29.700 0.032 0.000 0.885 150 E HN 0.650 nan 8.360 nan 0.000 0.500 151 N N 0.082 118.815 118.700 0.055 0.000 2.371 151 N HA 0.309 5.050 4.740 0.001 0.000 0.291 151 N C -1.440 174.125 175.510 0.091 0.000 1.053 151 N CA -0.296 52.796 53.050 0.070 0.000 0.870 151 N CB 1.876 40.405 38.487 0.070 0.000 1.503 151 N HN 0.003 nan 8.380 nan 0.000 0.485 152 A N 2.509 125.395 122.820 0.110 0.000 2.990 152 A HA 0.425 4.746 4.320 0.001 0.000 0.282 152 A C -0.072 177.677 177.584 0.274 0.000 1.688 152 A CA -0.032 52.106 52.037 0.167 0.000 1.391 152 A CB -1.150 17.919 19.000 0.116 0.000 1.112 152 A HN 0.563 nan 8.150 nan 0.000 0.588 153 L N -0.973 120.379 121.223 0.214 0.000 2.469 153 L HA 1.037 5.378 4.340 0.001 0.000 0.256 153 L C -0.757 176.215 176.870 0.170 0.000 1.006 153 L CA -1.129 53.785 54.840 0.123 0.000 0.832 153 L CB 1.276 43.347 42.059 0.020 0.000 1.421 153 L HN 0.399 nan 8.230 nan 0.000 0.410 154 F N -1.760 118.177 119.950 -0.022 0.000 2.629 154 F HA 0.993 5.520 4.527 0.001 0.000 0.316 154 F C -0.472 175.263 175.800 -0.108 0.000 1.081 154 F CA -0.199 57.744 58.000 -0.096 0.000 0.954 154 F CB 1.723 40.609 39.000 -0.190 0.000 1.337 154 F HN 0.828 nan 8.300 nan 0.000 0.474 155 T N -1.203 113.359 114.554 0.012 0.000 2.906 155 T HA 0.706 5.057 4.350 0.001 0.000 0.295 155 T C -1.565 173.030 174.700 -0.176 0.000 1.061 155 T CA -0.649 61.361 62.100 -0.150 0.000 1.000 155 T CB 1.685 70.466 68.868 -0.145 0.000 1.103 155 T HN 0.602 nan 8.240 nan 0.000 0.486 156 F N 1.980 121.904 119.950 -0.044 0.000 2.449 156 F HA 0.518 5.046 4.527 0.002 0.000 0.342 156 F C -0.893 174.934 175.800 0.046 0.000 1.127 156 F CA -1.049 56.960 58.000 0.015 0.000 0.975 156 F CB 1.799 40.847 39.000 0.081 0.000 1.146 156 F HN 0.731 nan 8.300 nan 0.000 0.444 157 Y N 6.092 126.463 120.300 0.119 0.000 2.464 157 Y HA 0.512 5.063 4.550 0.002 0.000 0.326 157 Y C -1.057 174.882 175.900 0.066 0.000 0.969 157 Y CA -0.921 57.252 58.100 0.121 0.000 1.270 157 Y CB 0.448 38.761 38.460 -0.246 0.000 1.103 157 Y HN 0.393 nan 8.280 nan 0.000 0.491 158 L N 8.252 129.303 121.223 -0.288 0.000 2.417 158 L HA 0.323 4.664 4.340 0.001 0.000 0.268 158 L C -1.892 174.758 176.870 -0.367 0.000 1.158 158 L CA -1.876 52.722 54.840 -0.403 0.000 0.819 158 L CB 0.798 42.629 42.059 -0.379 0.000 1.112 158 L HN 0.496 nan 8.230 nan 0.000 0.458 159 P HA 0.092 nan 4.420 nan 0.000 0.272 159 P C -0.960 176.145 177.300 -0.324 0.000 1.230 159 P CA -0.203 62.764 63.100 -0.222 0.000 0.788 159 P CB 1.262 32.885 31.700 -0.128 0.000 0.949 160 V N 2.254 121.834 119.914 -0.557 0.000 2.444 160 V HA 0.156 4.277 4.120 0.001 0.000 0.294 160 V C 0.306 176.256 176.094 -0.240 0.000 1.022 160 V CA -0.751 61.308 62.300 -0.403 0.000 0.850 160 V CB 0.676 32.186 31.823 -0.521 0.000 0.992 160 V HN 0.658 nan 8.190 nan 0.000 0.426 161 H N 4.961 123.932 119.070 -0.165 0.000 3.125 161 H HA 0.061 4.618 4.556 0.001 0.000 0.310 161 H C 0.724 175.989 175.328 -0.105 0.000 0.980 161 H CA 1.557 57.538 56.048 -0.112 0.000 1.422 161 H CB 0.221 29.932 29.762 -0.084 0.000 1.432 161 H HN 0.809 nan 8.280 nan 0.000 0.577 162 D N 2.653 122.673 120.400 -0.635 0.000 3.077 162 D HA -0.207 4.433 4.640 0.001 0.000 0.217 162 D C 0.580 176.758 176.300 -0.204 0.000 1.162 162 D CA 1.381 55.120 54.000 -0.435 0.000 0.943 162 D CB -0.327 40.207 40.800 -0.443 0.000 1.122 162 D HN 0.694 nan 8.370 nan 0.000 0.413 163 K N -1.146 119.149 120.400 -0.175 0.000 2.410 163 K HA 0.137 4.457 4.320 0.001 0.000 0.204 163 K C 0.744 177.363 176.600 0.033 0.000 1.268 163 K CA 0.780 57.022 56.287 -0.076 0.000 0.896 163 K CB 0.785 33.240 32.500 -0.075 0.000 1.401 163 K HN 0.542 nan 8.250 nan 0.000 0.479 164 H N -2.272 116.803 119.070 0.009 0.000 3.003 164 H HA 0.311 4.868 4.556 0.001 0.000 0.327 164 H C -0.663 174.695 175.328 0.050 0.000 1.353 164 H CA -0.718 55.366 56.048 0.060 0.000 1.142 164 H CB 0.884 30.729 29.762 0.138 0.000 1.864 164 H HN -0.107 nan 8.280 nan 0.000 0.529 165 T N -0.530 114.212 114.554 0.312 0.000 2.726 165 T HA 0.579 4.930 4.350 0.001 0.000 0.294 165 T C 0.525 175.397 174.700 0.286 0.000 1.013 165 T CA 0.401 62.606 62.100 0.174 0.000 0.996 165 T CB 0.045 68.963 68.868 0.083 0.000 1.016 165 T HN 0.967 nan 8.240 nan 0.000 0.529 166 G N 0.084 108.881 108.800 -0.006 0.000 2.680 166 G HA2 0.701 4.662 3.960 0.001 0.000 0.290 166 G HA3 0.701 4.662 3.960 0.001 0.000 0.290 166 G C -1.983 172.759 174.900 -0.263 0.000 1.355 166 G CA -0.658 44.469 45.100 0.046 0.000 0.903 166 G HN 0.557 nan 8.290 nan 0.000 0.474 167 F N -0.752 119.308 119.950 0.183 0.000 2.596 167 F HA 0.469 4.997 4.527 0.002 0.000 0.311 167 F C -0.480 175.297 175.800 -0.038 0.000 1.116 167 F CA -0.750 57.298 58.000 0.081 0.000 0.957 167 F CB 2.570 41.630 39.000 0.100 0.000 1.250 167 F HN 0.429 nan 8.300 nan 0.000 0.444 168 L N 2.822 124.125 121.223 0.133 0.000 2.264 168 L HA 0.687 5.027 4.340 0.001 0.000 0.289 168 L C -0.476 176.386 176.870 -0.014 0.000 1.044 168 L CA 0.348 55.079 54.840 -0.182 0.000 0.807 168 L CB 1.006 42.888 42.059 -0.295 0.000 1.192 168 L HN 0.587 nan 8.230 nan 0.000 0.425 169 T N 6.694 121.232 114.554 -0.026 0.000 2.792 169 T HA 0.569 4.920 4.350 0.001 0.000 0.280 169 T C -0.089 174.662 174.700 0.085 0.000 0.990 169 T CA -0.131 62.026 62.100 0.094 0.000 0.960 169 T CB 0.755 69.752 68.868 0.214 0.000 0.939 169 T HN 0.448 nan 8.240 nan 0.000 0.439 170 I N 2.498 123.113 120.570 0.076 0.000 2.336 170 I HA 0.531 4.702 4.170 0.001 0.000 0.292 170 I C 1.207 177.379 176.117 0.093 0.000 0.991 170 I CA 0.076 61.429 61.300 0.089 0.000 1.227 170 I CB 1.352 39.372 38.000 0.032 0.000 1.366 170 I HN 0.955 nan 8.210 nan 0.000 0.466 171 G N 4.003 112.869 108.800 0.110 0.000 2.231 171 G HA2 -0.050 3.911 3.960 0.001 0.000 0.206 171 G HA3 -0.050 3.911 3.960 0.001 0.000 0.206 171 G C 0.180 175.134 174.900 0.090 0.000 0.996 171 G CA -0.303 44.850 45.100 0.089 0.000 0.645 171 G HN 1.157 nan 8.290 nan 0.000 0.498 172 G N -0.929 107.937 108.800 0.110 0.000 2.523 172 G HA2 0.587 4.548 3.960 0.001 0.000 0.291 172 G HA3 0.587 4.548 3.960 0.001 0.000 0.291 172 G C -1.373 173.632 174.900 0.176 0.000 1.450 172 G CA -0.593 44.578 45.100 0.119 0.000 0.790 172 G HN 0.719 nan 8.290 nan 0.000 0.496 173 I N 1.026 121.715 120.570 0.197 0.000 2.339 173 I HA 0.329 4.500 4.170 0.001 0.000 0.290 173 I C -0.208 176.090 176.117 0.302 0.000 0.994 173 I CA -0.467 61.017 61.300 0.307 0.000 1.191 173 I CB 1.720 39.874 38.000 0.258 0.000 1.343 173 I HN 0.366 nan 8.210 nan 0.000 0.458 174 E N 5.403 125.815 120.200 0.353 0.000 2.166 174 E HA 0.112 4.463 4.350 0.001 0.000 0.275 174 E C 0.496 177.075 176.600 -0.034 0.000 0.941 174 E CA -0.411 56.029 56.400 0.066 0.000 0.784 174 E CB 2.234 31.831 29.700 -0.172 0.000 1.115 174 E HN 0.603 nan 8.360 nan 0.000 0.399 175 E N 4.212 124.306 120.200 -0.177 0.000 2.209 175 E HA -0.252 4.099 4.350 0.001 0.000 0.196 175 E C 1.665 177.903 176.600 -0.604 0.000 0.993 175 E CA 1.258 57.382 56.400 -0.459 0.000 0.819 175 E CB 0.121 29.611 29.700 -0.350 0.000 0.745 175 E HN 0.491 nan 8.360 nan 0.000 0.477 176 R N -0.565 119.552 120.500 -0.639 0.000 2.241 176 R HA -0.107 4.234 4.340 0.001 0.000 0.224 176 R C 1.658 177.517 176.300 -0.736 0.000 1.101 176 R CA 1.472 57.152 56.100 -0.699 0.000 0.995 176 R CB -0.553 29.276 30.300 -0.785 0.000 0.870 176 R HN 0.217 nan 8.270 nan 0.000 0.463 177 F N 0.125 119.734 119.950 -0.569 0.000 2.698 177 F HA 0.180 4.708 4.527 0.001 0.000 0.295 177 F C 0.496 176.009 175.800 -0.477 0.000 1.124 177 F CA -0.557 56.986 58.000 -0.760 0.000 1.426 177 F CB 0.282 38.704 39.000 -0.964 0.000 1.120 177 F HN 0.011 nan 8.300 nan 0.000 0.583 178 Y N -0.376 119.698 120.300 -0.378 0.000 2.615 178 Y HA 0.637 5.187 4.550 0.001 0.000 0.341 178 Y C -0.929 174.916 175.900 -0.091 0.000 1.089 178 Y CA -1.892 56.097 58.100 -0.186 0.000 1.049 178 Y CB 0.879 39.236 38.460 -0.173 0.000 1.296 178 Y HN 0.001 nan 8.280 nan 0.000 0.470 179 E N 1.098 121.333 120.200 0.059 0.000 2.393 179 E HA 0.665 5.016 4.350 0.001 0.000 0.273 179 E C -0.063 176.611 176.600 0.124 0.000 0.918 179 E CA -1.022 55.367 56.400 -0.018 0.000 0.773 179 E CB 2.258 31.945 29.700 -0.021 0.000 1.275 179 E HN 1.505 nan 8.360 nan 0.000 0.451 180 G N 1.579 110.427 108.800 0.081 0.000 2.750 180 G HA2 -0.169 3.792 3.960 0.001 0.000 0.228 180 G HA3 -0.169 3.792 3.960 0.001 0.000 0.228 180 G C -2.500 172.520 174.900 0.201 0.000 1.367 180 G CA -0.377 44.797 45.100 0.123 0.000 0.871 180 G HN 0.674 nan 8.290 nan 0.000 0.560 181 P HA 0.494 nan 4.420 nan 0.000 0.279 181 P C -0.201 177.206 177.300 0.177 0.000 1.239 181 P CA -0.399 62.806 63.100 0.174 0.000 0.789 181 P CB 0.992 32.763 31.700 0.119 0.000 0.933 182 L N 2.917 124.228 121.223 0.146 0.000 2.276 182 L HA 0.344 4.685 4.340 0.001 0.000 0.286 182 L C 0.746 177.599 176.870 -0.028 0.000 1.061 182 L CA -0.029 54.796 54.840 -0.025 0.000 0.807 182 L CB 1.009 42.989 42.059 -0.132 0.000 1.177 182 L HN 0.523 nan 8.230 nan 0.000 0.429 183 T N -0.281 114.211 114.554 -0.102 0.000 2.885 183 T HA 0.549 4.900 4.350 0.001 0.000 0.285 183 T C -0.791 173.790 174.700 -0.198 0.000 1.019 183 T CA -0.703 61.392 62.100 -0.008 0.000 1.010 183 T CB 1.380 70.310 68.868 0.104 0.000 1.022 183 T HN 0.181 nan 8.240 nan 0.000 0.466 184 Y N 0.446 120.765 120.300 0.032 0.000 2.409 184 Y HA 0.569 5.120 4.550 0.002 0.000 0.339 184 Y C 0.420 176.329 175.900 0.015 0.000 1.033 184 Y CA -0.931 57.165 58.100 -0.006 0.000 1.094 184 Y CB 1.763 40.218 38.460 -0.009 0.000 1.210 184 Y HN 0.579 nan 8.280 nan 0.000 0.456 185 E N 2.712 122.987 120.200 0.124 0.000 2.199 185 E HA 0.291 4.642 4.350 0.001 0.000 0.265 185 E C -1.120 175.535 176.600 0.091 0.000 0.882 185 E CA -0.935 55.513 56.400 0.080 0.000 0.759 185 E CB 2.042 31.746 29.700 0.006 0.000 1.148 185 E HN 0.561 nan 8.360 nan 0.000 0.412 186 K N 1.905 122.352 120.400 0.078 0.000 2.326 186 K HA 0.274 4.595 4.320 0.001 0.000 0.275 186 K C 0.372 176.999 176.600 0.044 0.000 1.018 186 K CA -0.368 55.960 56.287 0.069 0.000 0.962 186 K CB 0.757 33.278 32.500 0.034 0.000 0.953 186 K HN 0.283 nan 8.250 nan 0.000 0.475 187 L N 3.143 124.393 121.223 0.046 0.000 2.485 187 L HA -0.065 4.276 4.340 0.001 0.000 0.275 187 L C 1.383 178.214 176.870 -0.064 0.000 1.207 187 L CA -0.090 54.743 54.840 -0.013 0.000 0.855 187 L CB 0.196 42.185 42.059 -0.117 0.000 1.114 187 L HN 0.790 nan 8.230 nan 0.000 0.485 188 N N 0.064 118.739 118.700 -0.041 0.000 2.392 188 N HA -0.023 4.718 4.740 0.001 0.000 0.177 188 N C -0.252 175.097 175.510 -0.267 0.000 1.066 188 N CA 0.417 53.411 53.050 -0.093 0.000 0.895 188 N CB 0.251 38.735 38.487 -0.006 0.000 0.988 188 N HN 0.614 nan 8.380 nan 0.000 0.457 189 H N -1.425 117.545 119.070 -0.166 0.000 2.996 189 H HA 0.338 4.895 4.556 0.001 0.000 0.368 189 H C -1.515 173.546 175.328 -0.445 0.000 1.185 189 H CA -0.915 54.999 56.048 -0.224 0.000 1.160 189 H CB 1.168 30.846 29.762 -0.141 0.000 1.820 189 H HN -0.032 nan 8.280 nan 0.000 0.547 190 D N 2.604 122.731 120.400 -0.455 0.000 2.619 190 D HA 0.140 4.781 4.640 0.001 0.000 0.224 190 D C 0.051 176.005 176.300 -0.576 0.000 1.133 190 D CA 0.317 53.692 54.000 -1.042 0.000 1.017 190 D CB 0.652 40.940 40.800 -0.852 0.000 1.077 190 D HN 0.263 nan 8.370 nan 0.000 0.503 191 L N 0.579 121.518 121.223 -0.473 0.000 3.738 191 L HA 0.297 4.638 4.340 0.001 0.000 0.187 191 L C -0.584 176.153 176.870 -0.221 0.000 1.180 191 L CA 0.050 54.759 54.840 -0.218 0.000 0.888 191 L CB -0.136 41.818 42.059 -0.175 0.000 1.666 191 L HN 0.011 nan 8.230 nan 0.000 0.646 192 Y N -1.039 119.244 120.300 -0.028 0.000 2.260 192 Y HA 0.146 4.697 4.550 0.001 0.000 0.339 192 Y C -0.714 175.185 175.900 -0.000 0.000 1.317 192 Y CA 0.052 58.186 58.100 0.057 0.000 1.514 192 Y CB 0.140 38.630 38.460 0.051 0.000 1.382 192 Y HN 0.177 nan 8.280 nan 0.000 0.581 193 W N 2.734 124.287 121.300 0.421 0.000 2.081 193 W HA 0.260 4.921 4.660 0.001 0.000 0.433 193 W C -0.560 176.056 176.519 0.162 0.000 0.876 193 W CA -0.359 57.188 57.345 0.337 0.000 1.631 193 W CB -0.321 29.427 29.460 0.480 0.000 1.757 193 W HN 0.255 nan 8.180 nan 0.000 0.298 194 Q N 3.328 123.255 119.800 0.211 0.000 2.330 194 Q HA 0.744 5.084 4.340 0.001 0.000 0.269 194 Q C -0.440 175.589 176.000 0.049 0.000 1.022 194 Q CA -0.951 54.906 55.803 0.090 0.000 0.796 194 Q CB 2.089 30.865 28.738 0.062 0.000 1.271 194 Q HN 0.532 nan 8.270 nan 0.000 0.450 195 I N -1.702 118.863 120.570 -0.008 0.000 3.042 195 I HA 0.635 4.805 4.170 0.001 0.000 0.310 195 I C -0.869 175.228 176.117 -0.034 0.000 1.117 195 I CA -1.027 60.261 61.300 -0.020 0.000 1.003 195 I CB 2.705 40.675 38.000 -0.049 0.000 1.228 195 I HN 0.404 nan 8.210 nan 0.000 0.443 196 T N 5.024 119.572 114.554 -0.010 0.000 2.756 196 T HA 0.683 5.034 4.350 0.001 0.000 0.290 196 T C -0.402 174.309 174.700 0.019 0.000 0.985 196 T CA -0.309 61.794 62.100 0.006 0.000 0.955 196 T CB 0.550 69.429 68.868 0.017 0.000 0.930 196 T HN 0.346 nan 8.240 nan 0.000 0.451 197 L N 2.652 123.890 121.223 0.025 0.000 2.401 197 L HA 0.496 4.836 4.340 0.001 0.000 0.266 197 L C -0.571 176.354 176.870 0.092 0.000 0.991 197 L CA -1.322 53.562 54.840 0.074 0.000 0.818 197 L CB 2.135 44.248 42.059 0.091 0.000 1.321 197 L HN 0.423 nan 8.230 nan 0.000 0.413 198 D N 2.352 122.810 120.400 0.096 0.000 2.383 198 D HA 0.382 5.023 4.640 0.001 0.000 0.252 198 D C -0.087 176.249 176.300 0.059 0.000 1.166 198 D CA 0.216 54.266 54.000 0.082 0.000 0.879 198 D CB 1.781 42.624 40.800 0.071 0.000 1.164 198 D HN 0.550 nan 8.370 nan 0.000 0.462 199 A N 2.928 125.749 122.820 0.002 0.000 2.288 199 A HA 0.515 4.836 4.320 0.001 0.000 0.320 199 A C -0.694 176.902 177.584 0.020 0.000 1.217 199 A CA -0.650 51.241 52.037 -0.244 0.000 0.840 199 A CB 0.573 19.185 19.000 -0.647 0.000 1.179 199 A HN 0.728 nan 8.150 nan 0.000 0.504 200 H N 0.054 119.021 119.070 -0.173 0.000 2.759 200 H HA 0.673 5.230 4.556 0.001 0.000 0.354 200 H C -2.091 173.210 175.328 -0.045 0.000 1.074 200 H CA -0.882 55.165 56.048 -0.002 0.000 1.226 200 H CB 1.609 31.356 29.762 -0.024 0.000 1.648 200 H HN 0.368 nan 8.280 nan 0.000 0.529 201 V N 5.829 125.729 119.914 -0.023 0.000 2.447 201 V HA 0.563 4.684 4.120 0.001 0.000 0.292 201 V C 1.197 177.231 176.094 -0.099 0.000 1.021 201 V CA 0.141 62.304 62.300 -0.227 0.000 0.850 201 V CB 0.585 32.279 31.823 -0.215 0.000 1.005 201 V HN 1.356 nan 8.190 nan 0.000 0.426 202 G N 5.231 113.992 108.800 -0.065 0.000 2.634 202 G HA2 -0.333 3.628 3.960 0.001 0.000 0.318 202 G HA3 -0.333 3.628 3.960 0.001 0.000 0.318 202 G C 0.725 175.700 174.900 0.126 0.000 1.207 202 G CA 0.888 46.011 45.100 0.039 0.000 0.987 202 G HN 0.621 nan 8.290 nan 0.000 0.547 203 N N 0.967 119.671 118.700 0.007 0.000 2.280 203 N HA 0.162 4.903 4.740 0.001 0.000 0.192 203 N C 0.440 175.913 175.510 -0.061 0.000 1.109 203 N CA 0.239 53.276 53.050 -0.022 0.000 0.855 203 N CB 0.465 38.925 38.487 -0.044 0.000 0.974 203 N HN 0.378 nan 8.380 nan 0.000 0.482 204 I N 2.200 122.697 120.570 -0.121 0.000 2.395 204 I HA 0.272 4.443 4.170 0.001 0.000 0.289 204 I C 0.452 176.515 176.117 -0.090 0.000 1.023 204 I CA -0.453 60.677 61.300 -0.283 0.000 1.350 204 I CB 0.506 38.075 38.000 -0.719 0.000 1.409 204 I HN -0.002 nan 8.210 nan 0.000 0.507 205 M N 6.909 126.533 119.600 0.039 0.000 2.470 205 M HA 0.644 5.125 4.480 0.001 0.000 0.285 205 M C -1.993 174.530 176.300 0.373 0.000 1.213 205 M CA -0.578 54.889 55.300 0.278 0.000 0.901 205 M CB 2.823 35.507 32.600 0.139 0.000 1.718 205 M HN 0.211 nan 8.290 nan 0.000 0.469 206 L N 2.784 124.266 121.223 0.432 0.000 2.415 206 L HA 0.558 4.899 4.340 0.001 0.000 0.268 206 L C -0.925 176.064 176.870 0.198 0.000 0.984 206 L CA 0.053 55.086 54.840 0.322 0.000 0.853 206 L CB 1.702 44.004 42.059 0.404 0.000 1.215 206 L HN 0.988 nan 8.230 nan 0.000 0.419 207 E N 5.271 125.556 120.200 0.141 0.000 2.373 207 E HA 0.156 4.507 4.350 0.001 0.000 0.267 207 E C -0.015 176.640 176.600 0.093 0.000 1.032 207 E CA -0.373 56.086 56.400 0.098 0.000 0.889 207 E CB 0.549 30.291 29.700 0.071 0.000 0.984 207 E HN 0.199 nan 8.360 nan 0.000 0.425 208 K N -0.411 120.036 120.400 0.077 0.000 3.077 208 K HA -0.216 4.105 4.320 0.001 0.000 0.264 208 K C -0.523 176.123 176.600 0.076 0.000 1.008 208 K CA 0.703 57.029 56.287 0.065 0.000 0.740 208 K CB -2.159 30.372 32.500 0.052 0.000 1.273 208 K HN 0.634 nan 8.250 nan 0.000 0.477 209 A N 1.189 124.067 122.820 0.097 0.000 2.407 209 A HA 0.258 4.579 4.320 0.001 0.000 0.248 209 A C 0.555 178.183 177.584 0.073 0.000 1.082 209 A CA -0.097 52.018 52.037 0.131 0.000 0.785 209 A CB 0.292 19.433 19.000 0.234 0.000 1.020 209 A HN 0.417 nan 8.150 nan 0.000 0.489 210 N N 0.348 119.077 118.700 0.049 0.000 2.430 210 N HA 0.339 5.080 4.740 0.001 0.000 0.265 210 N C -1.247 174.221 175.510 -0.070 0.000 1.100 210 N CA 0.005 53.041 53.050 -0.023 0.000 0.961 210 N CB 0.268 38.717 38.487 -0.064 0.000 1.075 210 N HN 0.510 nan 8.380 nan 0.000 0.478 211 C N 4.939 124.165 119.300 -0.123 0.000 2.340 211 C HA 0.503 4.964 4.460 0.001 0.000 0.323 211 C C 0.084 174.935 174.990 -0.232 0.000 1.260 211 C CA -0.982 57.902 59.018 -0.224 0.000 1.464 211 C CB -0.508 27.007 27.740 -0.374 0.000 2.156 211 C HN 0.641 nan 8.230 nan 0.000 0.476 212 I N 3.500 123.918 120.570 -0.254 0.000 2.339 212 I HA 0.297 4.468 4.170 0.001 0.000 0.290 212 I C -0.265 175.775 176.117 -0.128 0.000 0.994 212 I CA -0.346 60.853 61.300 -0.168 0.000 1.191 212 I CB 1.334 39.158 38.000 -0.293 0.000 1.343 212 I HN 0.310 nan 8.210 nan 0.000 0.458 213 V N 5.283 125.207 119.914 0.017 0.000 2.389 213 V HA 0.180 4.300 4.120 0.001 0.000 0.264 213 V C -0.275 175.942 176.094 0.205 0.000 1.049 213 V CA -0.004 62.335 62.300 0.065 0.000 0.932 213 V CB 0.864 32.756 31.823 0.116 0.000 1.011 213 V HN 0.641 nan 8.190 nan 0.000 0.475 214 D N 3.241 123.700 120.400 0.098 0.000 2.402 214 D HA 0.210 4.851 4.640 0.001 0.000 0.252 214 D C 1.069 177.388 176.300 0.031 0.000 1.294 214 D CA -0.066 53.987 54.000 0.089 0.000 0.948 214 D CB 1.858 42.684 40.800 0.045 0.000 1.202 214 D HN 0.459 nan 8.370 nan 0.000 0.561 215 S N 1.341 117.022 115.700 -0.033 0.000 2.474 215 S HA 0.003 4.473 4.470 0.001 0.000 0.235 215 S C 1.800 176.323 174.600 -0.129 0.000 0.997 215 S CA 0.719 58.845 58.200 -0.123 0.000 0.949 215 S CB 0.072 63.018 63.200 -0.423 0.000 0.766 215 S HN 0.390 nan 8.310 nan 0.000 0.517 216 G N 0.336 109.085 108.800 -0.086 0.000 2.985 216 G HA2 0.258 4.219 3.960 0.001 0.000 0.209 216 G HA3 0.258 4.219 3.960 0.001 0.000 0.209 216 G C 0.140 175.019 174.900 -0.034 0.000 1.165 216 G CA 0.018 45.057 45.100 -0.102 0.000 0.776 216 G HN 0.477 nan 8.290 nan 0.000 0.541 217 T N 0.323 114.878 114.554 0.003 0.000 2.771 217 T HA 0.366 4.717 4.350 0.001 0.000 0.281 217 T C 0.804 175.530 174.700 0.043 0.000 0.982 217 T CA -0.287 61.836 62.100 0.039 0.000 0.978 217 T CB 1.735 70.633 68.868 0.050 0.000 0.930 217 T HN -0.051 nan 8.240 nan 0.000 0.447 218 S N 1.936 117.672 115.700 0.060 0.000 2.671 218 S HA 0.455 4.926 4.470 0.001 0.000 0.220 218 S C 0.659 175.315 174.600 0.093 0.000 0.951 218 S CA -0.429 57.813 58.200 0.070 0.000 0.932 218 S CB -0.000 63.241 63.200 0.068 0.000 0.777 218 S HN 0.845 nan 8.310 nan 0.000 0.508 219 A N 0.879 123.756 122.820 0.095 0.000 2.530 219 A HA 0.749 5.069 4.320 0.001 0.000 0.288 219 A C -0.973 176.656 177.584 0.075 0.000 1.172 219 A CA -0.692 51.410 52.037 0.108 0.000 0.733 219 A CB 0.838 19.916 19.000 0.130 0.000 1.320 219 A HN 0.162 nan 8.150 nan 0.000 0.419 220 I N 2.001 122.608 120.570 0.061 0.000 2.395 220 I HA 0.359 4.530 4.170 0.001 0.000 0.289 220 I C 0.865 177.004 176.117 0.036 0.000 1.023 220 I CA 0.307 61.602 61.300 -0.008 0.000 1.350 220 I CB 0.612 38.520 38.000 -0.152 0.000 1.409 220 I HN 0.772 nan 8.210 nan 0.000 0.507 221 T N 4.036 118.605 114.554 0.024 0.000 2.895 221 T HA 0.798 5.149 4.350 0.001 0.000 0.283 221 T C -0.447 174.211 174.700 -0.069 0.000 1.014 221 T CA -0.610 61.506 62.100 0.027 0.000 1.037 221 T CB 1.949 70.856 68.868 0.065 0.000 1.006 221 T HN 0.251 nan 8.240 nan 0.000 0.468 222 V N 3.544 123.379 119.914 -0.130 0.000 2.841 222 V HA 0.503 4.623 4.120 0.001 0.000 0.310 222 V C -2.537 173.360 176.094 -0.327 0.000 1.090 222 V CA -2.447 59.591 62.300 -0.437 0.000 0.930 222 V CB 2.148 33.923 31.823 -0.079 0.000 1.014 222 V HN 0.790 nan 8.190 nan 0.000 0.425 223 P HA 0.051 nan 4.420 nan 0.000 0.266 223 P C 1.102 178.393 177.300 -0.015 0.000 1.193 223 P CA 0.353 63.355 63.100 -0.164 0.000 0.770 223 P CB 0.471 32.084 31.700 -0.145 0.000 0.836 224 T N -1.174 113.388 114.554 0.014 0.000 2.746 224 T HA -0.231 4.120 4.350 0.001 0.000 0.267 224 T C 1.450 176.191 174.700 0.069 0.000 1.039 224 T CA 1.801 63.926 62.100 0.043 0.000 1.142 224 T CB -0.932 67.953 68.868 0.028 0.000 0.866 224 T HN 0.321 nan 8.240 nan 0.000 0.444 225 D N 0.220 120.665 120.400 0.074 0.000 2.097 225 D HA -0.059 4.582 4.640 0.001 0.000 0.197 225 D C 1.731 178.091 176.300 0.100 0.000 0.984 225 D CA 0.651 54.694 54.000 0.072 0.000 0.826 225 D CB -0.507 40.330 40.800 0.062 0.000 0.973 225 D HN 0.337 nan 8.370 nan 0.000 0.460 226 F N 0.479 120.425 119.950 -0.007 0.000 2.091 226 F HA -0.177 4.350 4.527 0.001 0.000 0.299 226 F C 1.990 177.785 175.800 -0.008 0.000 1.103 226 F CA 1.147 59.153 58.000 0.011 0.000 1.228 226 F CB -0.579 38.437 39.000 0.027 0.000 0.984 226 F HN 0.086 nan 8.300 nan 0.000 0.477 227 L N 0.979 122.373 121.223 0.285 0.000 2.017 227 L HA -0.252 4.088 4.340 0.001 0.000 0.208 227 L C 2.155 179.021 176.870 -0.006 0.000 1.073 227 L CA 1.871 56.791 54.840 0.134 0.000 0.745 227 L CB -1.301 40.799 42.059 0.069 0.000 0.894 227 L HN 0.092 nan 8.230 nan 0.000 0.432 228 N N 0.153 118.858 118.700 0.008 0.000 2.036 228 N HA -0.237 4.504 4.740 0.001 0.000 0.195 228 N C 1.823 177.302 175.510 -0.053 0.000 1.037 228 N CA 1.809 54.851 53.050 -0.013 0.000 0.855 228 N CB -0.258 38.237 38.487 0.013 0.000 1.033 228 N HN 0.427 nan 8.380 nan 0.000 0.423 229 K N 0.707 121.059 120.400 -0.079 0.000 2.057 229 K HA -0.049 4.272 4.320 0.001 0.000 0.206 229 K C 2.172 178.674 176.600 -0.162 0.000 1.050 229 K CA 1.335 57.546 56.287 -0.127 0.000 0.935 229 K CB -0.175 32.217 32.500 -0.180 0.000 0.715 229 K HN 0.367 nan 8.250 nan 0.000 0.439 230 M N -0.448 119.033 119.600 -0.198 0.000 2.394 230 M HA -0.026 4.455 4.480 0.001 0.000 0.264 230 M C 1.337 177.552 176.300 -0.141 0.000 1.073 230 M CA 1.579 56.761 55.300 -0.197 0.000 1.111 230 M CB -0.167 32.313 32.600 -0.201 0.000 1.401 230 M HN -0.026 nan 8.290 nan 0.000 0.448 231 L N 0.239 121.386 121.223 -0.128 0.000 2.591 231 L HA 0.186 4.527 4.340 0.001 0.000 0.228 231 L C 0.441 177.271 176.870 -0.067 0.000 1.133 231 L CA 0.070 54.839 54.840 -0.118 0.000 0.880 231 L CB -0.130 41.812 42.059 -0.194 0.000 1.033 231 L HN 0.433 nan 8.230 nan 0.000 0.450 232 Q N 0.964 120.727 119.800 -0.061 0.000 2.278 232 Q HA 0.283 4.624 4.340 0.001 0.000 0.257 232 Q C -0.682 175.293 176.000 -0.041 0.000 0.928 232 Q CA -0.211 55.568 55.803 -0.039 0.000 0.932 232 Q CB 1.311 30.028 28.738 -0.036 0.000 1.221 232 Q HN 0.088 nan 8.270 nan 0.000 0.434 233 N N 3.537 122.221 118.700 -0.026 0.000 2.531 233 N HA 0.269 5.010 4.740 0.001 0.000 0.268 233 N C -0.513 174.993 175.510 -0.007 0.000 1.023 233 N CA -0.110 52.933 53.050 -0.013 0.000 0.896 233 N CB 1.388 39.871 38.487 -0.007 0.000 1.233 233 N HN 0.529 nan 8.380 nan 0.000 0.512 234 L N 0.588 121.810 121.223 -0.001 0.000 2.959 234 L HA 0.241 4.582 4.340 0.001 0.000 0.259 234 L C -0.354 176.527 176.870 0.020 0.000 1.185 234 L CA -0.161 54.683 54.840 0.006 0.000 0.998 234 L CB 0.039 42.100 42.059 0.004 0.000 1.337 234 L HN 0.300 nan 8.230 nan 0.000 0.555 235 D N 0.751 121.165 120.400 0.022 0.000 2.746 235 D HA -0.125 4.516 4.640 0.001 0.000 0.236 235 D C -0.331 175.997 176.300 0.046 0.000 1.129 235 D CA 0.481 54.499 54.000 0.029 0.000 0.691 235 D CB -1.235 39.579 40.800 0.023 0.000 1.077 235 D HN 0.032 nan 8.370 nan 0.000 0.432 236 V N 0.616 120.566 119.914 0.059 0.000 2.581 236 V HA 0.600 4.720 4.120 0.001 0.000 0.303 236 V C 0.765 176.934 176.094 0.125 0.000 1.041 236 V CA -0.699 61.660 62.300 0.097 0.000 0.907 236 V CB 2.377 34.254 31.823 0.090 0.000 0.994 236 V HN 0.063 nan 8.190 nan 0.000 0.442 237 I N 3.567 124.228 120.570 0.152 0.000 2.465 237 I HA 0.415 4.586 4.170 0.001 0.000 0.291 237 I C 0.012 176.221 176.117 0.153 0.000 1.014 237 I CA -0.582 60.795 61.300 0.127 0.000 1.093 237 I CB 1.810 39.848 38.000 0.064 0.000 1.267 237 I HN 0.486 nan 8.210 nan 0.000 0.431 238 K N 5.212 125.676 120.400 0.105 0.000 2.368 238 K HA 0.315 4.636 4.320 0.001 0.000 0.282 238 K C -0.710 175.826 176.600 -0.107 0.000 1.035 238 K CA -0.411 55.804 56.287 -0.119 0.000 0.973 238 K CB 0.918 33.316 32.500 -0.171 0.000 0.957 238 K HN 0.381 nan 8.250 nan 0.000 0.474 239 V N 7.322 127.167 119.914 -0.115 0.000 2.521 239 V HA 0.072 4.193 4.120 0.001 0.000 0.286 239 V C -2.066 173.956 176.094 -0.119 0.000 1.034 239 V CA -1.567 60.701 62.300 -0.054 0.000 1.045 239 V CB 0.574 32.428 31.823 0.050 0.000 0.974 239 V HN 0.798 nan 8.190 nan 0.000 0.480 240 P HA 0.074 nan 4.420 nan 0.000 0.261 240 P C 0.040 177.187 177.300 -0.256 0.000 1.183 240 P CA 0.358 63.234 63.100 -0.373 0.000 0.761 240 P CB -0.097 31.337 31.700 -0.443 0.000 0.785 241 F N -0.498 119.416 119.950 -0.060 0.000 2.794 241 F HA -0.207 4.320 4.527 0.001 0.000 0.335 241 F C 0.041 175.777 175.800 -0.105 0.000 0.653 241 F CA 0.473 58.431 58.000 -0.068 0.000 1.266 241 F CB -1.928 37.048 39.000 -0.040 0.000 1.666 241 F HN 0.182 nan 8.300 nan 0.000 0.314 242 L N 1.029 122.240 121.223 -0.020 0.000 2.354 242 L HA 0.614 4.955 4.340 0.001 0.000 0.264 242 L C -1.689 174.945 176.870 -0.393 0.000 1.008 242 L CA -2.033 52.691 54.840 -0.192 0.000 0.819 242 L CB 1.372 43.400 42.059 -0.052 0.000 1.339 242 L HN -0.386 nan 8.230 nan 0.000 0.420 243 P HA 0.166 nan 4.420 nan 0.000 0.253 243 P C -0.534 176.391 177.300 -0.626 0.000 1.459 243 P CA 0.226 62.975 63.100 -0.584 0.000 0.908 243 P CB -0.244 31.169 31.700 -0.479 0.000 1.470 244 F N -0.173 119.626 119.950 -0.252 0.000 2.470 244 F HA 0.475 5.002 4.527 0.001 0.000 0.329 244 F C 0.404 175.963 175.800 -0.402 0.000 1.072 244 F CA -1.275 56.607 58.000 -0.197 0.000 0.989 244 F CB 1.184 40.153 39.000 -0.052 0.000 1.193 244 F HN -0.219 nan 8.300 nan 0.000 0.481 245 Y N 1.062 121.518 120.300 0.260 0.000 2.409 245 Y HA 0.599 5.150 4.550 0.001 0.000 0.343 245 Y C -0.195 175.785 175.900 0.133 0.000 0.973 245 Y CA -1.226 56.967 58.100 0.156 0.000 1.064 245 Y CB 1.903 40.440 38.460 0.129 0.000 1.207 245 Y HN 0.411 nan 8.280 nan 0.000 0.452 246 V N -0.531 119.520 119.914 0.229 0.000 3.001 246 V HA 0.983 5.104 4.120 0.001 0.000 0.314 246 V C -0.629 175.538 176.094 0.121 0.000 1.099 246 V CA -0.502 61.884 62.300 0.143 0.000 0.989 246 V CB 1.930 33.804 31.823 0.086 0.000 1.040 246 V HN 0.809 nan 8.190 nan 0.000 0.434 247 T N 1.816 116.418 114.554 0.080 0.000 2.786 247 T HA 0.460 4.811 4.350 0.001 0.000 0.316 247 T C -1.548 173.167 174.700 0.025 0.000 1.503 247 T CA -0.602 61.533 62.100 0.060 0.000 1.019 247 T CB 1.487 70.401 68.868 0.076 0.000 1.415 247 T HN 0.823 nan 8.240 nan 0.000 0.496 248 L N 2.827 124.060 121.223 0.018 0.000 2.453 248 L HA 0.187 4.528 4.340 0.001 0.000 0.272 248 L C 2.000 178.857 176.870 -0.021 0.000 1.182 248 L CA 0.298 55.140 54.840 0.002 0.000 0.858 248 L CB 0.311 42.375 42.059 0.008 0.000 1.120 248 L HN 0.976 nan 8.230 nan 0.000 0.474 249 c N 1.789 120.359 118.600 -0.048 0.000 2.422 249 c HA -0.125 4.445 4.570 0.001 0.000 0.279 249 c C 1.907 175.960 174.090 -0.062 0.000 1.305 249 c CA 0.763 57.029 56.329 -0.105 0.000 1.757 249 c CB -1.089 41.321 42.510 -0.167 0.000 1.962 249 c HN 0.957 nan 8.230 nan 0.000 0.499 250 N N 1.113 119.799 118.700 -0.024 0.000 2.313 250 N HA -0.033 4.708 4.740 0.001 0.000 0.207 250 N C -0.095 175.408 175.510 -0.012 0.000 1.141 250 N CA 0.032 53.073 53.050 -0.015 0.000 0.830 250 N CB -1.087 37.399 38.487 -0.000 0.000 1.008 250 N HN 0.373 nan 8.380 nan 0.000 0.481 251 N N 1.462 120.155 118.700 -0.012 0.000 2.418 251 N HA -0.088 4.653 4.740 0.001 0.000 0.277 251 N C 0.869 176.379 175.510 -0.001 0.000 1.317 251 N CA 0.291 53.341 53.050 0.000 0.000 0.922 251 N CB 0.513 39.007 38.487 0.011 0.000 1.194 251 N HN 0.364 nan 8.380 nan 0.000 0.485 252 S N 3.297 118.998 115.700 0.002 0.000 2.515 252 S HA -0.023 4.448 4.470 0.001 0.000 0.231 252 S C 1.143 175.748 174.600 0.008 0.000 0.987 252 S CA 0.693 58.894 58.200 0.002 0.000 0.936 252 S CB -0.025 63.177 63.200 0.003 0.000 0.766 252 S HN 0.594 nan 8.310 nan 0.000 0.528 253 K N 0.537 120.944 120.400 0.011 0.000 2.459 253 K HA 0.283 4.603 4.320 0.001 0.000 0.193 253 K C -0.015 176.598 176.600 0.022 0.000 1.030 253 K CA -0.064 56.230 56.287 0.012 0.000 1.026 253 K CB -0.152 32.354 32.500 0.009 0.000 0.809 253 K HN 0.418 nan 8.250 nan 0.000 0.504 254 L N 3.817 125.062 121.223 0.036 0.000 2.455 254 L HA 0.090 4.431 4.340 0.001 0.000 0.272 254 L C -1.825 175.097 176.870 0.087 0.000 1.174 254 L CA -1.598 53.291 54.840 0.081 0.000 0.869 254 L CB -0.078 42.039 42.059 0.097 0.000 1.130 254 L HN -0.011 nan 8.230 nan 0.000 0.474 255 P HA 0.206 nan 4.420 nan 0.000 0.278 255 P C -0.784 176.574 177.300 0.096 0.000 1.258 255 P CA -0.504 62.608 63.100 0.020 0.000 0.811 255 P CB 1.129 32.768 31.700 -0.101 0.000 1.063 256 T N 1.531 116.105 114.554 0.033 0.000 2.795 256 T HA 0.400 4.751 4.350 0.001 0.000 0.282 256 T C -0.036 174.649 174.700 -0.024 0.000 0.980 256 T CA -0.067 62.107 62.100 0.124 0.000 1.012 256 T CB -0.170 68.763 68.868 0.109 0.000 0.936 256 T HN 0.107 nan 8.240 nan 0.000 0.457 257 F N 2.466 122.457 119.950 0.067 0.000 2.529 257 F HA 0.228 4.756 4.527 0.001 0.000 0.365 257 F C 1.299 176.933 175.800 -0.277 0.000 1.102 257 F CA -0.064 57.833 58.000 -0.170 0.000 1.271 257 F CB 0.537 39.522 39.000 -0.026 0.000 1.120 257 F HN 0.465 nan 8.300 nan 0.000 0.579 258 E N 3.387 123.334 120.200 -0.422 0.000 2.218 258 E HA 0.382 4.732 4.350 0.001 0.000 0.263 258 E C -1.489 174.821 176.600 -0.484 0.000 0.879 258 E CA -0.653 55.566 56.400 -0.302 0.000 0.762 258 E CB 1.564 31.101 29.700 -0.271 0.000 1.166 258 E HN 0.302 nan 8.360 nan 0.000 0.415 259 F N 1.519 121.524 119.950 0.092 0.000 2.449 259 F HA 0.377 4.905 4.527 0.001 0.000 0.342 259 F C 0.402 176.243 175.800 0.068 0.000 1.127 259 F CA -0.634 57.397 58.000 0.052 0.000 0.975 259 F CB 1.998 41.022 39.000 0.041 0.000 1.146 259 F HN 0.216 nan 8.300 nan 0.000 0.444 260 T N -0.798 113.864 114.554 0.179 0.000 2.906 260 T HA 0.861 5.212 4.350 0.001 0.000 0.295 260 T C -0.426 174.321 174.700 0.079 0.000 1.061 260 T CA -0.727 61.414 62.100 0.068 0.000 1.000 260 T CB 1.902 70.789 68.868 0.033 0.000 1.103 260 T HN 0.655 nan 8.240 nan 0.000 0.486 261 S N 0.328 116.050 115.700 0.036 0.000 2.794 261 S HA 0.431 4.901 4.470 0.001 0.000 0.299 261 S C 0.860 175.471 174.600 0.017 0.000 1.179 261 S CA -0.402 57.827 58.200 0.049 0.000 0.838 261 S CB 1.365 64.618 63.200 0.089 0.000 1.206 261 S HN 0.987 nan 8.310 nan 0.000 0.523 262 E N 0.568 120.784 120.200 0.026 0.000 2.409 262 E HA -0.093 4.258 4.350 0.001 0.000 0.198 262 E C 0.499 177.110 176.600 0.018 0.000 1.024 262 E CA 0.855 57.265 56.400 0.018 0.000 0.861 262 E CB -0.436 29.277 29.700 0.021 0.000 0.788 262 E HN 0.550 nan 8.360 nan 0.000 0.521 263 N N 0.566 119.284 118.700 0.029 0.000 2.368 263 N HA 0.143 4.883 4.740 0.001 0.000 0.178 263 N C 0.585 176.097 175.510 0.003 0.000 1.076 263 N CA 0.935 54.012 53.050 0.044 0.000 0.889 263 N CB 1.486 40.028 38.487 0.092 0.000 1.040 263 N HN 0.243 nan 8.380 nan 0.000 0.463 264 G N -0.013 108.738 108.800 -0.082 0.000 2.506 264 G HA2 0.444 4.404 3.960 0.001 0.000 0.292 264 G HA3 0.444 4.404 3.960 0.001 0.000 0.292 264 G C -1.795 172.752 174.900 -0.589 0.000 1.425 264 G CA -0.582 44.329 45.100 -0.314 0.000 0.788 264 G HN -0.144 nan 8.290 nan 0.000 0.490 265 K N 0.180 120.092 120.400 -0.814 0.000 2.507 265 K HA 0.486 4.807 4.320 0.001 0.000 0.251 265 K C -1.887 174.270 176.600 -0.738 0.000 0.943 265 K CA -0.628 55.291 56.287 -0.613 0.000 0.794 265 K CB 2.490 34.860 32.500 -0.217 0.000 1.188 265 K HN 0.493 nan 8.250 nan 0.000 0.428 266 Y N 0.287 120.627 120.300 0.068 0.000 2.391 266 Y HA 0.324 4.875 4.550 0.001 0.000 0.341 266 Y C 0.413 176.488 175.900 0.292 0.000 0.965 266 Y CA -0.971 57.146 58.100 0.029 0.000 1.067 266 Y CB 2.115 40.502 38.460 -0.122 0.000 1.199 266 Y HN 0.532 nan 8.280 nan 0.000 0.450 267 T N 0.393 115.247 114.554 0.499 0.000 2.908 267 T HA 0.748 5.098 4.350 0.001 0.000 0.290 267 T C -1.469 173.505 174.700 0.456 0.000 1.034 267 T CA -0.834 61.514 62.100 0.414 0.000 1.010 267 T CB 1.983 71.004 68.868 0.255 0.000 1.068 267 T HN 0.434 nan 8.240 nan 0.000 0.481 268 L N 1.982 123.496 121.223 0.485 0.000 2.427 268 L HA 0.553 4.894 4.340 0.001 0.000 0.264 268 L C -0.663 176.568 176.870 0.600 0.000 0.989 268 L CA -0.388 54.752 54.840 0.499 0.000 0.865 268 L CB 1.243 43.652 42.059 0.583 0.000 1.209 268 L HN 0.748 nan 8.230 nan 0.000 0.430 269 E N 4.832 125.326 120.200 0.490 0.000 2.349 269 E HA 0.315 4.666 4.350 0.001 0.000 0.262 269 E C -1.764 174.893 176.600 0.095 0.000 1.088 269 E CA -1.450 55.151 56.400 0.336 0.000 0.899 269 E CB 0.352 30.217 29.700 0.274 0.000 1.044 269 E HN 0.331 nan 8.360 nan 0.000 0.420 270 P HA -0.279 nan 4.420 nan 0.000 0.216 270 P C 0.861 177.813 177.300 -0.580 0.000 1.154 270 P CA 1.687 64.280 63.100 -0.845 0.000 0.865 270 P CB 0.069 31.530 31.700 -0.399 0.000 0.789 271 E N -1.333 118.666 120.200 -0.334 0.000 2.273 271 E HA -0.236 4.115 4.350 0.001 0.000 0.198 271 E C 1.102 177.462 176.600 -0.400 0.000 1.002 271 E CA 1.296 57.475 56.400 -0.369 0.000 0.828 271 E CB -1.040 28.404 29.700 -0.427 0.000 0.747 271 E HN 0.362 nan 8.360 nan 0.000 0.491 272 Y N -0.419 119.828 120.300 -0.088 0.000 2.510 272 Y HA 0.051 4.602 4.550 0.001 0.000 0.273 272 Y C 1.311 177.276 175.900 0.109 0.000 1.119 272 Y CA 0.528 58.637 58.100 0.015 0.000 1.286 272 Y CB 0.221 38.715 38.460 0.056 0.000 1.061 272 Y HN 0.274 nan 8.280 nan 0.000 0.542 273 Y N -2.339 118.096 120.300 0.226 0.000 2.557 273 Y HA 0.526 5.076 4.550 0.001 0.000 0.247 273 Y C -0.436 175.541 175.900 0.127 0.000 1.164 273 Y CA -0.683 57.535 58.100 0.196 0.000 1.218 273 Y CB -0.132 38.494 38.460 0.276 0.000 1.210 273 Y HN -0.220 nan 8.280 nan 0.000 0.529 274 L N 2.629 123.866 121.223 0.024 0.000 2.295 274 L HA 0.443 4.783 4.340 0.001 0.000 0.285 274 L C -0.746 176.101 176.870 -0.038 0.000 1.035 274 L CA -0.832 53.995 54.840 -0.021 0.000 0.806 274 L CB 1.861 43.811 42.059 -0.183 0.000 1.214 274 L HN 0.177 nan 8.230 nan 0.000 0.426 275 Q N 2.679 122.462 119.800 -0.028 0.000 2.341 275 Q HA 0.260 4.600 4.340 0.001 0.000 0.268 275 Q C -0.807 175.158 176.000 -0.058 0.000 1.013 275 Q CA -0.469 55.321 55.803 -0.021 0.000 0.798 275 Q CB 0.900 29.636 28.738 -0.002 0.000 1.253 275 Q HN 0.405 nan 8.270 nan 0.000 0.457 276 H N 4.774 123.828 119.070 -0.027 0.000 2.964 276 H HA 0.113 4.669 4.556 0.001 0.000 0.328 276 H C 0.113 175.418 175.328 -0.037 0.000 1.030 276 H CA 0.716 56.748 56.048 -0.027 0.000 1.445 276 H CB 0.599 30.346 29.762 -0.025 0.000 1.449 276 H HN 0.659 nan 8.280 nan 0.000 0.581 277 I N 0.500 121.110 120.570 0.067 0.000 2.976 277 I HA 0.177 4.348 4.170 0.001 0.000 0.328 277 I C 0.959 177.098 176.117 0.036 0.000 1.396 277 I CA -0.520 60.795 61.300 0.024 0.000 0.869 277 I CB 0.751 38.741 38.000 -0.016 0.000 2.156 277 I HN 0.321 nan 8.210 nan 0.000 0.595 278 E N 2.744 122.979 120.200 0.059 0.000 2.160 278 E HA -0.271 4.080 4.350 0.001 0.000 0.195 278 E C 1.731 178.343 176.600 0.020 0.000 0.991 278 E CA 2.338 58.765 56.400 0.045 0.000 0.810 278 E CB 0.101 29.822 29.700 0.035 0.000 0.742 278 E HN 0.794 nan 8.360 nan 0.000 0.466 279 D N -0.242 120.164 120.400 0.009 0.000 2.218 279 D HA -0.158 4.482 4.640 0.001 0.000 0.204 279 D C 1.918 178.221 176.300 0.005 0.000 0.976 279 D CA 1.449 55.451 54.000 0.003 0.000 0.853 279 D CB -0.488 40.309 40.800 -0.005 0.000 0.939 279 D HN 0.324 nan 8.370 nan 0.000 0.481 280 V N -1.547 118.371 119.914 0.006 0.000 3.354 280 V HA 0.451 4.572 4.120 0.001 0.000 0.258 280 V C 0.717 176.819 176.094 0.013 0.000 1.159 280 V CA 1.055 63.360 62.300 0.009 0.000 1.125 280 V CB 0.089 31.916 31.823 0.006 0.000 0.774 280 V HN 0.395 nan 8.190 nan 0.000 0.464 281 G N 0.140 108.951 108.800 0.017 0.000 2.658 281 G HA2 0.465 4.426 3.960 0.001 0.000 0.301 281 G HA3 0.465 4.426 3.960 0.001 0.000 0.301 281 G C -3.581 171.335 174.900 0.026 0.000 1.481 281 G CA -0.901 44.210 45.100 0.019 0.000 0.931 281 G HN 0.044 nan 8.290 nan 0.000 0.573 282 P HA 0.269 nan 4.420 nan 0.000 0.258 282 P C 1.133 178.454 177.300 0.035 0.000 1.187 282 P CA 1.937 65.054 63.100 0.027 0.000 0.767 282 P CB 0.842 32.553 31.700 0.018 0.000 0.770 283 G N 2.032 110.865 108.800 0.055 0.000 2.143 283 G HA2 -0.263 3.698 3.960 0.001 0.000 0.248 283 G HA3 -0.263 3.698 3.960 0.001 0.000 0.248 283 G C -0.189 174.734 174.900 0.039 0.000 0.991 283 G CA -0.352 44.785 45.100 0.062 0.000 0.689 283 G HN 0.533 nan 8.290 nan 0.000 0.522 284 L N 0.317 121.562 121.223 0.037 0.000 2.334 284 L HA 0.809 5.150 4.340 0.001 0.000 0.277 284 L C 0.349 177.207 176.870 -0.020 0.000 1.075 284 L CA -0.547 54.300 54.840 0.011 0.000 0.804 284 L CB 1.447 43.518 42.059 0.019 0.000 1.174 284 L HN 0.246 nan 8.230 nan 0.000 0.438 285 c N 4.414 122.985 118.600 -0.048 0.000 2.889 285 c HA 0.615 5.186 4.570 0.001 0.000 0.307 285 c C -0.056 174.029 174.090 -0.009 0.000 1.251 285 c CA -1.015 55.262 56.329 -0.087 0.000 1.593 285 c CB 1.861 44.263 42.510 -0.181 0.000 2.104 285 c HN 0.895 nan 8.230 nan 0.000 0.476 286 M N 2.040 121.639 119.600 -0.001 0.000 2.423 286 M HA 0.632 5.113 4.480 0.001 0.000 0.335 286 M C -1.511 174.862 176.300 0.123 0.000 1.177 286 M CA -0.479 54.854 55.300 0.055 0.000 1.038 286 M CB 0.953 33.541 32.600 -0.019 0.000 1.641 286 M HN 0.515 nan 8.290 nan 0.000 0.455 287 L N 3.848 125.203 121.223 0.221 0.000 2.290 287 L HA 0.236 4.577 4.340 0.001 0.000 0.284 287 L C 0.193 177.231 176.870 0.279 0.000 1.078 287 L CA 0.523 55.548 54.840 0.307 0.000 0.815 287 L CB 0.474 42.723 42.059 0.318 0.000 1.162 287 L HN 0.697 nan 8.230 nan 0.000 0.435 288 N N 3.749 122.620 118.700 0.284 0.000 3.111 288 N HA 0.329 5.070 4.740 0.001 0.000 0.302 288 N C -0.999 174.638 175.510 0.211 0.000 1.317 288 N CA 0.078 53.263 53.050 0.225 0.000 1.151 288 N CB -0.161 38.456 38.487 0.217 0.000 1.456 288 N HN 0.431 nan 8.380 nan 0.000 0.547 289 I N 0.695 121.401 120.570 0.226 0.000 2.619 289 I HA 0.421 4.592 4.170 0.001 0.000 0.292 289 I C -0.698 175.563 176.117 0.241 0.000 1.100 289 I CA -0.729 60.683 61.300 0.185 0.000 1.043 289 I CB 2.147 40.227 38.000 0.133 0.000 1.239 289 I HN -0.097 nan 8.210 nan 0.000 0.420 290 I N 3.637 124.319 120.570 0.187 0.000 2.582 290 I HA 0.438 4.609 4.170 0.001 0.000 0.292 290 I C 0.429 176.621 176.117 0.125 0.000 1.066 290 I CA -0.631 60.778 61.300 0.183 0.000 1.053 290 I CB 2.250 40.332 38.000 0.137 0.000 1.241 290 I HN 0.650 nan 8.210 nan 0.000 0.421 291 G N 5.745 114.625 108.800 0.133 0.000 2.364 291 G HA2 0.511 4.472 3.960 0.001 0.000 0.267 291 G HA3 0.511 4.472 3.960 0.001 0.000 0.267 291 G C -1.161 173.751 174.900 0.020 0.000 1.233 291 G CA -0.006 45.136 45.100 0.071 0.000 0.885 291 G HN 0.371 nan 8.290 nan 0.000 0.490 292 L N 2.248 123.465 121.223 -0.009 0.000 2.562 292 L HA 0.441 4.782 4.340 0.001 0.000 0.266 292 L C -1.572 175.270 176.870 -0.048 0.000 0.949 292 L CA -0.801 54.006 54.840 -0.055 0.000 0.879 292 L CB 2.331 44.370 42.059 -0.034 0.000 1.278 292 L HN 0.386 nan 8.230 nan 0.000 0.404 293 D N 4.294 124.623 120.400 -0.119 0.000 2.177 293 D HA 0.476 5.116 4.640 0.001 0.000 0.247 293 D C -0.800 175.386 176.300 -0.189 0.000 1.063 293 D CA 0.424 54.384 54.000 -0.066 0.000 0.867 293 D CB 1.355 42.124 40.800 -0.051 0.000 1.168 293 D HN 0.243 nan 8.370 nan 0.000 0.445 294 F N 0.807 120.713 119.950 -0.074 0.000 2.575 294 F HA 0.296 4.824 4.527 0.001 0.000 0.330 294 F C -1.101 174.673 175.800 -0.042 0.000 1.056 294 F CA -1.812 56.150 58.000 -0.064 0.000 0.964 294 F CB 1.177 40.126 39.000 -0.086 0.000 1.258 294 F HN 0.160 nan 8.300 nan 0.000 0.484 295 P HA -0.084 nan 4.420 nan 0.000 0.219 295 P C -0.520 176.832 177.300 0.087 0.000 1.146 295 P CA 1.052 64.207 63.100 0.091 0.000 0.808 295 P CB -0.103 31.644 31.700 0.078 0.000 0.779 296 V N -5.960 114.016 119.914 0.103 0.000 2.769 296 V HA 0.606 4.727 4.120 0.001 0.000 0.312 296 V C -2.957 173.173 176.094 0.059 0.000 1.061 296 V CA -3.389 58.949 62.300 0.065 0.000 0.931 296 V CB 1.546 33.392 31.823 0.039 0.000 1.010 296 V HN -0.299 nan 8.190 nan 0.000 0.433 297 P HA 0.293 nan 4.420 nan 0.000 0.261 297 P C -0.388 176.906 177.300 -0.010 0.000 1.203 297 P CA 0.783 63.903 63.100 0.035 0.000 0.767 297 P CB 0.228 31.970 31.700 0.069 0.000 0.785 298 T N 3.833 118.329 114.554 -0.097 0.000 2.916 298 T HA 0.517 4.868 4.350 0.001 0.000 0.298 298 T C -0.798 173.732 174.700 -0.284 0.000 1.031 298 T CA -0.247 61.718 62.100 -0.224 0.000 0.993 298 T CB 0.645 69.127 68.868 -0.643 0.000 1.045 298 T HN 0.002 nan 8.240 nan 0.000 0.454 299 F N 1.910 121.712 119.950 -0.247 0.000 2.443 299 F HA 0.592 5.119 4.527 0.001 0.000 0.335 299 F C 0.329 175.940 175.800 -0.315 0.000 1.104 299 F CA -1.050 56.815 58.000 -0.224 0.000 1.013 299 F CB 1.169 40.049 39.000 -0.200 0.000 1.136 299 F HN 0.319 nan 8.300 nan 0.000 0.470 300 I N 4.775 125.284 120.570 -0.101 0.000 2.304 300 I HA 0.184 4.355 4.170 0.001 0.000 0.291 300 I C -0.532 175.487 176.117 -0.164 0.000 1.018 300 I CA -0.383 60.828 61.300 -0.148 0.000 1.260 300 I CB 0.915 38.870 38.000 -0.074 0.000 1.390 300 I HN 0.388 nan 8.210 nan 0.000 0.475 301 L N 7.369 128.417 121.223 -0.293 0.000 2.358 301 L HA 0.343 4.684 4.340 0.001 0.000 0.274 301 L C 0.992 177.785 176.870 -0.129 0.000 1.136 301 L CA -0.290 54.312 54.840 -0.396 0.000 0.970 301 L CB -0.133 41.358 42.059 -0.947 0.000 1.314 301 L HN 0.705 nan 8.230 nan 0.000 0.427 302 G N 0.542 109.328 108.800 -0.023 0.000 2.531 302 G HA2 0.065 4.026 3.960 0.001 0.000 0.253 302 G HA3 0.065 4.026 3.960 0.001 0.000 0.253 302 G C 0.440 175.401 174.900 0.101 0.000 1.439 302 G CA -0.251 44.874 45.100 0.041 0.000 1.056 302 G HN 0.441 nan 8.290 nan 0.000 0.555 303 D N 0.394 120.850 120.400 0.093 0.000 2.158 303 D HA -0.085 4.556 4.640 0.001 0.000 0.197 303 D C -0.119 176.250 176.300 0.115 0.000 0.995 303 D CA 1.305 55.370 54.000 0.108 0.000 0.846 303 D CB -1.111 39.761 40.800 0.120 0.000 0.941 303 D HN 0.117 nan 8.370 nan 0.000 0.456 304 P HA -0.129 nan 4.420 nan 0.000 0.216 304 P C 1.470 178.872 177.300 0.169 0.000 1.150 304 P CA 0.752 63.955 63.100 0.171 0.000 0.837 304 P CB -0.112 31.713 31.700 0.208 0.000 0.786 305 F N -0.497 119.468 119.950 0.025 0.000 2.128 305 F HA -0.068 4.460 4.527 0.001 0.000 0.295 305 F C 2.138 177.955 175.800 0.028 0.000 1.100 305 F CA 1.475 59.486 58.000 0.018 0.000 1.260 305 F CB -0.537 38.423 39.000 -0.066 0.000 1.009 305 F HN -0.266 nan 8.300 nan 0.000 0.476 306 M N -0.363 119.343 119.600 0.177 0.000 2.374 306 M HA -0.131 4.350 4.480 0.001 0.000 0.264 306 M C 2.110 178.380 176.300 -0.050 0.000 1.067 306 M CA 1.232 56.576 55.300 0.074 0.000 1.103 306 M CB -0.339 32.315 32.600 0.090 0.000 1.402 306 M HN 0.065 nan 8.290 nan 0.000 0.444 307 R N 0.194 120.660 120.500 -0.057 0.000 2.115 307 R HA -0.112 4.229 4.340 0.001 0.000 0.230 307 R C 2.230 178.449 176.300 -0.134 0.000 1.111 307 R CA 1.124 57.175 56.100 -0.082 0.000 0.976 307 R CB -0.113 30.184 30.300 -0.005 0.000 0.870 307 R HN 0.323 nan 8.270 nan 0.000 0.445 308 K N -0.386 119.827 120.400 -0.312 0.000 2.137 308 K HA -0.040 4.280 4.320 0.001 0.000 0.202 308 K C -0.289 175.898 176.600 -0.689 0.000 1.052 308 K CA 0.848 56.752 56.287 -0.638 0.000 0.961 308 K CB 0.294 32.023 32.500 -1.286 0.000 0.741 308 K HN 0.019 nan 8.250 nan 0.000 0.452 309 Y N 0.329 120.399 120.300 -0.384 0.000 2.334 309 Y HA 0.199 4.750 4.550 0.001 0.000 0.336 309 Y C -0.369 175.493 175.900 -0.063 0.000 0.960 309 Y CA -1.358 56.576 58.100 -0.278 0.000 1.164 309 Y CB 0.867 38.971 38.460 -0.594 0.000 1.155 309 Y HN -0.051 nan 8.280 nan 0.000 0.478 310 F N 4.478 124.477 119.950 0.082 0.000 2.607 310 F HA 0.212 4.740 4.527 0.001 0.000 0.374 310 F C 0.384 176.176 175.800 -0.014 0.000 1.104 310 F CA 0.203 58.267 58.000 0.106 0.000 1.296 310 F CB 0.557 39.681 39.000 0.206 0.000 1.085 310 F HN 0.494 nan 8.300 nan 0.000 0.584 311 T N 3.657 117.807 114.554 -0.673 0.000 2.876 311 T HA 0.692 5.043 4.350 0.001 0.000 0.289 311 T C -1.037 173.049 174.700 -1.023 0.000 1.014 311 T CA -0.939 60.711 62.100 -0.750 0.000 0.986 311 T CB 1.556 70.130 68.868 -0.491 0.000 1.021 311 T HN 0.435 nan 8.240 nan 0.000 0.458 312 V N 2.797 122.062 119.914 -1.081 0.000 2.540 312 V HA 0.566 4.687 4.120 0.001 0.000 0.302 312 V C -1.203 174.215 176.094 -1.126 0.000 1.035 312 V CA -0.873 60.915 62.300 -0.853 0.000 0.873 312 V CB 1.188 32.696 31.823 -0.524 0.000 0.992 312 V HN 0.916 nan 8.190 nan 0.000 0.428 313 F N 2.754 122.075 119.950 -1.049 0.000 2.382 313 F HA 0.457 4.984 4.527 0.001 0.000 0.361 313 F C 0.076 175.234 175.800 -1.070 0.000 1.109 313 F CA -0.553 56.486 58.000 -1.602 0.000 1.031 313 F CB 1.402 38.604 39.000 -2.997 0.000 1.234 313 F HN 0.391 nan 8.300 nan 0.000 0.445 314 D N 3.016 123.270 120.400 -0.244 0.000 2.441 314 D HA 0.151 4.792 4.640 0.001 0.000 0.231 314 D C 0.369 176.853 176.300 0.307 0.000 1.073 314 D CA -0.311 53.723 54.000 0.058 0.000 0.850 314 D CB 0.609 41.467 40.800 0.096 0.000 1.062 314 D HN 0.449 nan 8.370 nan 0.000 0.524 315 Y N 1.571 122.032 120.300 0.269 0.000 2.242 315 Y HA -0.116 4.435 4.550 0.001 0.000 0.291 315 Y C 1.954 177.858 175.900 0.007 0.000 1.137 315 Y CA 0.728 58.840 58.100 0.021 0.000 1.181 315 Y CB 0.273 38.581 38.460 -0.252 0.000 0.989 315 Y HN 0.379 nan 8.280 nan 0.000 0.527 316 D N -0.340 120.199 120.400 0.231 0.000 2.144 316 D HA -0.138 4.502 4.640 0.001 0.000 0.200 316 D C 1.097 177.552 176.300 0.259 0.000 0.978 316 D CA 1.131 55.248 54.000 0.195 0.000 0.833 316 D CB -0.251 40.636 40.800 0.146 0.000 0.961 316 D HN 0.399 nan 8.370 nan 0.000 0.470 317 N N 0.085 118.926 118.700 0.235 0.000 2.236 317 N HA -0.039 4.702 4.740 0.001 0.000 0.196 317 N C -0.463 175.265 175.510 0.363 0.000 1.114 317 N CA -0.021 53.178 53.050 0.248 0.000 0.859 317 N CB 0.352 38.889 38.487 0.083 0.000 0.982 317 N HN 0.330 nan 8.380 nan 0.000 0.493 318 H N 0.214 119.469 119.070 0.308 0.000 2.677 318 H HA -0.134 4.422 4.556 0.001 0.000 0.321 318 H C -0.281 175.175 175.328 0.213 0.000 1.171 318 H CA 0.876 57.086 56.048 0.271 0.000 1.139 318 H CB -1.731 28.064 29.762 0.055 0.000 1.515 318 H HN 0.336 nan 8.280 nan 0.000 0.423 319 S N -1.595 114.340 115.700 0.392 0.000 2.596 319 S HA 0.687 5.158 4.470 0.001 0.000 0.270 319 S C -0.399 174.368 174.600 0.278 0.000 1.155 319 S CA -0.900 57.480 58.200 0.299 0.000 0.827 319 S CB 3.291 66.640 63.200 0.247 0.000 1.130 319 S HN 0.085 nan 8.310 nan 0.000 0.467 320 V N 1.210 121.191 119.914 0.111 0.000 2.417 320 V HA 0.777 4.898 4.120 0.001 0.000 0.291 320 V C 0.792 176.700 176.094 -0.310 0.000 1.024 320 V CA -0.105 62.059 62.300 -0.227 0.000 0.861 320 V CB 1.386 33.029 31.823 -0.299 0.000 0.985 320 V HN 1.194 nan 8.190 nan 0.000 0.436 321 G N 4.522 112.961 108.800 -0.602 0.000 2.371 321 G HA2 0.776 4.737 3.960 0.001 0.000 0.326 321 G HA3 0.776 4.737 3.960 0.001 0.000 0.326 321 G C -0.957 173.495 174.900 -0.748 0.000 1.127 321 G CA -0.473 43.996 45.100 -1.051 0.000 0.885 321 G HN 0.606 nan 8.290 nan 0.000 0.477 322 I N 0.798 121.020 120.570 -0.581 0.000 2.569 322 I HA 0.665 4.836 4.170 0.001 0.000 0.290 322 I C -0.010 176.040 176.117 -0.112 0.000 1.088 322 I CA -0.796 60.278 61.300 -0.377 0.000 1.047 322 I CB 2.327 39.971 38.000 -0.593 0.000 1.237 322 I HN 0.675 nan 8.210 nan 0.000 0.421 323 A N 4.757 127.632 122.820 0.092 0.000 2.587 323 A HA 0.719 5.040 4.320 0.001 0.000 0.293 323 A C -1.424 176.424 177.584 0.441 0.000 1.087 323 A CA -0.646 51.557 52.037 0.276 0.000 0.692 323 A CB 1.565 20.713 19.000 0.248 0.000 1.291 323 A HN 0.597 nan 8.150 nan 0.000 0.407 324 L N 1.707 123.160 121.223 0.384 0.000 2.513 324 L HA 0.450 4.791 4.340 0.001 0.000 0.272 324 L C 0.906 177.903 176.870 0.211 0.000 1.187 324 L CA 0.839 55.788 54.840 0.182 0.000 0.895 324 L CB 0.344 42.468 42.059 0.110 0.000 1.147 324 L HN 0.987 nan 8.230 nan 0.000 0.483 325 A N 5.862 128.772 122.820 0.151 0.000 2.477 325 A HA 0.189 4.510 4.320 0.001 0.000 0.246 325 A C 0.355 178.077 177.584 0.230 0.000 1.078 325 A CA -0.361 51.850 52.037 0.290 0.000 0.770 325 A CB -0.079 19.066 19.000 0.242 0.000 1.011 325 A HN 0.741 nan 8.150 nan 0.000 0.494 326 K N 1.583 122.141 120.400 0.262 0.000 2.448 326 K HA 0.021 4.341 4.320 0.001 0.000 0.278 326 K C 0.569 177.280 176.600 0.185 0.000 1.009 326 K CA -0.282 56.086 56.287 0.136 0.000 0.995 326 K CB 0.578 33.073 32.500 -0.009 0.000 0.917 326 K HN 0.556 nan 8.250 nan 0.000 0.481 327 K N 1.678 122.146 120.400 0.114 0.000 2.148 327 K HA -0.034 4.287 4.320 0.001 0.000 0.204 327 K C 0.405 177.090 176.600 0.142 0.000 1.050 327 K CA 1.234 57.608 56.287 0.144 0.000 0.942 327 K CB -0.039 32.525 32.500 0.107 0.000 0.724 327 K HN 0.587 nan 8.250 nan 0.000 0.446 328 N N -0.324 118.404 118.700 0.046 0.000 2.455 328 N HA 0.323 5.063 4.740 0.001 0.000 0.278 328 N C -0.991 174.480 175.510 -0.064 0.000 1.291 328 N CA -0.646 52.410 53.050 0.010 0.000 0.780 328 N CB 1.894 40.412 38.487 0.051 0.000 1.520 328 N HN -0.142 nan 8.380 nan 0.000 0.486 329 L N 0.000 121.201 121.223 -0.036 0.000 2.949 329 L HA 0.000 4.341 4.340 0.001 0.000 0.249 329 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 329 L CB 0.000 42.074 42.059 0.024 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502