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 2igy_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 0.000 174.587 174.600 -0.022 0.000 1.055 1 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 1 S CB 0.000 63.164 63.200 -0.061 0.000 0.593 2 S N 1.005 116.693 115.700 -0.020 0.000 3.912 2 S HA -0.072 4.402 4.470 0.007 0.000 0.636 2 S C -1.079 173.517 174.600 -0.007 0.000 1.870 2 S CA 0.589 58.783 58.200 -0.008 0.000 2.119 2 S CB -1.502 61.699 63.200 0.002 0.000 0.329 2 S HN 1.093 nan 8.310 nan 0.000 1.705 3 N N 0.474 119.179 118.700 0.009 0.000 4.234 3 N HA -0.123 4.622 4.740 0.007 0.000 0.327 3 N C -2.118 173.404 175.510 0.020 0.000 2.179 3 N CA 0.820 53.884 53.050 0.023 0.000 2.901 3 N CB -0.244 38.259 38.487 0.026 0.000 0.327 3 N HN 0.790 nan 8.380 nan 0.000 0.696 4 D N 1.808 122.229 120.400 0.035 0.000 2.373 4 D HA 0.235 4.879 4.640 0.007 0.000 0.227 4 D C -0.972 175.363 176.300 0.058 0.000 1.091 4 D CA -0.110 53.911 54.000 0.034 0.000 0.840 4 D CB 0.454 41.268 40.800 0.022 0.000 1.060 4 D HN 0.282 nan 8.370 nan 0.000 0.502 5 N N 4.270 123.008 118.700 0.063 0.000 2.419 5 N HA 0.340 5.085 4.740 0.007 0.000 0.277 5 N C -0.492 175.159 175.510 0.234 0.000 1.006 5 N CA -0.414 52.708 53.050 0.119 0.000 0.923 5 N CB 1.790 40.245 38.487 -0.053 0.000 1.140 5 N HN 0.419 nan 8.380 nan 0.000 0.488 6 I N 1.312 122.076 120.570 0.323 0.000 2.420 6 I HA 0.136 4.311 4.170 0.007 0.000 0.282 6 I C 0.456 176.766 176.117 0.322 0.000 1.019 6 I CA -0.619 60.840 61.300 0.265 0.000 1.130 6 I CB 1.626 39.703 38.000 0.129 0.000 1.262 6 I HN 0.377 nan 8.210 nan 0.000 0.454 7 E N 7.008 127.362 120.200 0.256 0.000 2.480 7 E HA 0.146 4.500 4.350 0.007 0.000 0.258 7 E C -1.090 175.476 176.600 -0.056 0.000 0.984 7 E CA -0.113 56.233 56.400 -0.090 0.000 0.930 7 E CB 0.669 30.348 29.700 -0.035 0.000 0.936 7 E HN 0.498 nan 8.360 nan 0.000 0.466 8 L N 5.141 126.255 121.223 -0.181 0.000 2.282 8 L HA 0.373 4.717 4.340 0.007 0.000 0.288 8 L C -0.594 176.246 176.870 -0.049 0.000 1.033 8 L CA -1.054 53.780 54.840 -0.010 0.000 0.807 8 L CB 1.367 43.404 42.059 -0.037 0.000 1.209 8 L HN 0.337 nan 8.230 nan 0.000 0.423 9 V N 1.490 121.445 119.914 0.069 0.000 2.483 9 V HA 0.245 4.369 4.120 0.007 0.000 0.295 9 V C -0.277 175.832 176.094 0.026 0.000 1.035 9 V CA -0.656 61.665 62.300 0.034 0.000 0.896 9 V CB 2.060 33.942 31.823 0.099 0.000 0.986 9 V HN 0.685 nan 8.190 nan 0.000 0.447 10 D N 2.124 122.477 120.400 -0.078 0.000 2.264 10 D HA 0.417 5.061 4.640 0.007 0.000 0.249 10 D C -1.089 175.178 176.300 -0.055 0.000 1.070 10 D CA -0.148 53.775 54.000 -0.128 0.000 0.912 10 D CB 1.098 41.702 40.800 -0.326 0.000 1.193 10 D HN 0.433 nan 8.370 nan 0.000 0.427 11 F N 3.483 123.310 119.950 -0.206 0.000 2.500 11 F HA 0.201 4.732 4.527 0.007 0.000 0.349 11 F C -0.630 175.193 175.800 0.039 0.000 1.127 11 F CA -0.834 57.124 58.000 -0.069 0.000 0.998 11 F CB 0.938 39.887 39.000 -0.084 0.000 1.237 11 F HN 0.226 nan 8.300 nan 0.000 0.439 12 Q N 4.876 124.493 119.800 -0.305 0.000 2.377 12 Q HA -0.352 3.992 4.340 0.007 0.000 0.368 12 Q C 0.723 176.686 176.000 -0.062 0.000 1.284 12 Q CA 1.400 57.093 55.803 -0.182 0.000 1.172 12 Q CB -1.851 26.576 28.738 -0.520 0.000 1.331 12 Q HN 1.017 nan 8.270 nan 0.000 0.311 13 N N -0.837 117.946 118.700 0.139 0.000 2.677 13 N HA -0.295 4.450 4.740 0.007 0.000 0.236 13 N C 0.867 176.434 175.510 0.094 0.000 1.109 13 N CA 1.845 54.967 53.050 0.121 0.000 0.993 13 N CB -0.678 37.872 38.487 0.105 0.000 1.165 13 N HN 0.654 nan 8.380 nan 0.000 0.603 14 I N -1.590 119.031 120.570 0.085 0.000 2.233 14 I HA -0.113 4.062 4.170 0.007 0.000 0.243 14 I C 1.102 177.286 176.117 0.111 0.000 1.093 14 I CA 0.980 62.356 61.300 0.127 0.000 1.380 14 I CB -0.009 38.103 38.000 0.186 0.000 1.067 14 I HN 0.158 nan 8.210 nan 0.000 0.413 15 M N -1.068 118.589 119.600 0.095 0.000 2.843 15 M HA 0.355 4.840 4.480 0.007 0.000 0.273 15 M C -1.607 174.550 176.300 -0.238 0.000 1.286 15 M CA -0.728 54.505 55.300 -0.111 0.000 0.807 15 M CB 2.399 34.888 32.600 -0.186 0.000 1.684 15 M HN -0.035 nan 8.290 nan 0.000 0.458 16 F N -0.306 119.403 119.950 -0.402 0.000 2.613 16 F HA 0.861 5.392 4.527 0.007 0.000 0.314 16 F C -1.977 173.610 175.800 -0.355 0.000 1.075 16 F CA -0.945 56.792 58.000 -0.439 0.000 0.945 16 F CB 1.204 40.090 39.000 -0.190 0.000 1.310 16 F HN 0.388 nan 8.300 nan 0.000 0.467 17 Y N 0.291 120.736 120.300 0.241 0.000 2.553 17 Y HA 0.804 5.358 4.550 0.007 0.000 0.347 17 Y C 0.194 176.233 175.900 0.231 0.000 1.019 17 Y CA -1.879 56.312 58.100 0.152 0.000 1.032 17 Y CB 2.160 40.685 38.460 0.109 0.000 1.284 17 Y HN 1.033 nan 8.280 nan 0.000 0.466 18 G N 0.538 109.577 108.800 0.400 0.000 2.533 18 G HA2 0.520 4.484 3.960 0.007 0.000 0.304 18 G HA3 0.520 4.484 3.960 0.007 0.000 0.304 18 G C -1.611 173.465 174.900 0.293 0.000 1.263 18 G CA -0.821 44.459 45.100 0.301 0.000 0.964 18 G HN 0.390 nan 8.290 nan 0.000 0.479 19 D N 0.192 120.728 120.400 0.226 0.000 2.210 19 D HA 0.636 5.280 4.640 0.007 0.000 0.249 19 D C 0.221 176.664 176.300 0.238 0.000 1.078 19 D CA 0.378 54.509 54.000 0.219 0.000 0.875 19 D CB 1.848 42.728 40.800 0.134 0.000 1.175 19 D HN 0.601 nan 8.370 nan 0.000 0.440 20 A N 2.092 125.128 122.820 0.360 0.000 2.527 20 A HA 0.722 5.046 4.320 0.007 0.000 0.293 20 A C -0.967 176.812 177.584 0.324 0.000 1.117 20 A CA -0.747 51.440 52.037 0.249 0.000 0.723 20 A CB 1.448 20.465 19.000 0.028 0.000 1.313 20 A HN 0.393 nan 8.150 nan 0.000 0.411 21 E N -0.773 119.544 120.200 0.195 0.000 2.312 21 E HA 0.653 5.008 4.350 0.007 0.000 0.267 21 E C -1.269 175.425 176.600 0.157 0.000 0.894 21 E CA -0.624 55.910 56.400 0.224 0.000 0.773 21 E CB 2.244 32.022 29.700 0.130 0.000 1.241 21 E HN 0.412 nan 8.360 nan 0.000 0.432 22 V N 1.228 121.280 119.914 0.229 0.000 2.735 22 V HA 0.877 5.002 4.120 0.007 0.000 0.310 22 V C 0.323 176.565 176.094 0.248 0.000 1.061 22 V CA -0.122 62.227 62.300 0.083 0.000 0.913 22 V CB 1.464 33.103 31.823 -0.306 0.000 1.005 22 V HN 0.881 nan 8.190 nan 0.000 0.428 23 G N 3.554 112.505 108.800 0.251 0.000 2.787 23 G HA2 -0.136 3.829 3.960 0.007 0.000 0.685 23 G HA3 -0.136 3.829 3.960 0.007 0.000 0.685 23 G C 0.016 175.036 174.900 0.200 0.000 1.437 23 G CA 0.058 45.340 45.100 0.304 0.000 0.872 23 G HN 1.009 nan 8.290 nan 0.000 0.566 24 D N -0.855 119.648 120.400 0.172 0.000 2.340 24 D HA -0.042 4.602 4.640 0.007 0.000 0.220 24 D C 1.447 177.808 176.300 0.102 0.000 1.039 24 D CA 0.751 54.823 54.000 0.120 0.000 0.866 24 D CB -0.558 40.303 40.800 0.101 0.000 0.913 24 D HN 0.783 nan 8.370 nan 0.000 0.523 25 N N 0.166 118.935 118.700 0.116 0.000 2.398 25 N HA -0.111 4.634 4.740 0.007 0.000 0.188 25 N C -0.243 175.316 175.510 0.083 0.000 1.122 25 N CA -0.272 52.831 53.050 0.088 0.000 0.866 25 N CB 0.026 38.562 38.487 0.082 0.000 0.970 25 N HN -0.222 nan 8.380 nan 0.000 0.462 26 Q N 0.201 120.064 119.800 0.106 0.000 2.454 26 Q HA -0.176 4.169 4.340 0.007 0.000 0.307 26 Q C -1.159 174.885 176.000 0.073 0.000 1.430 26 Q CA 0.669 56.526 55.803 0.089 0.000 0.786 26 Q CB -2.162 26.609 28.738 0.055 0.000 1.115 26 Q HN 0.714 nan 8.270 nan 0.000 0.389 27 Q N 1.528 121.413 119.800 0.141 0.000 2.281 27 Q HA 0.256 4.601 4.340 0.007 0.000 0.267 27 Q C -2.067 173.881 176.000 -0.085 0.000 1.053 27 Q CA -1.342 54.500 55.803 0.064 0.000 0.905 27 Q CB 0.533 29.442 28.738 0.284 0.000 1.195 27 Q HN 0.106 nan 8.270 nan 0.000 0.398 28 P HA 0.219 nan 4.420 nan 0.000 0.286 28 P C -1.162 175.612 177.300 -0.877 0.000 1.269 28 P CA -0.025 62.824 63.100 -0.418 0.000 0.787 28 P CB 0.564 32.019 31.700 -0.409 0.000 0.920 29 F N -0.256 119.596 119.950 -0.162 0.000 2.603 29 F HA 0.472 5.004 4.527 0.009 0.000 0.317 29 F C 0.626 176.247 175.800 -0.300 0.000 1.066 29 F CA -0.604 57.212 58.000 -0.306 0.000 0.941 29 F CB 1.728 40.429 39.000 -0.499 0.000 1.291 29 F HN -0.008 nan 8.300 nan 0.000 0.472 30 T N 2.385 116.827 114.554 -0.187 0.000 2.767 30 T HA 0.562 4.917 4.350 0.007 0.000 0.284 30 T C -1.141 173.398 174.700 -0.269 0.000 0.973 30 T CA -0.255 61.764 62.100 -0.136 0.000 0.996 30 T CB 0.101 68.885 68.868 -0.140 0.000 0.927 30 T HN 0.210 nan 8.240 nan 0.000 0.456 31 F N 2.089 122.107 119.950 0.114 0.000 2.508 31 F HA 0.548 5.079 4.527 0.006 0.000 0.325 31 F C 0.426 176.273 175.800 0.079 0.000 1.090 31 F CA -1.197 56.867 58.000 0.107 0.000 0.945 31 F CB 1.161 40.205 39.000 0.072 0.000 1.156 31 F HN 0.367 nan 8.300 nan 0.000 0.463 32 I N 4.029 124.699 120.570 0.167 0.000 2.452 32 I HA 0.097 4.271 4.170 0.007 0.000 0.287 32 I C -0.615 175.528 176.117 0.044 0.000 1.079 32 I CA -0.089 61.191 61.300 -0.033 0.000 1.387 32 I CB 0.531 38.311 38.000 -0.366 0.000 1.404 32 I HN 0.340 nan 8.210 nan 0.000 0.522 33 L N 6.956 128.186 121.223 0.011 0.000 2.270 33 L HA 0.288 4.632 4.340 0.007 0.000 0.286 33 L C -0.431 176.453 176.870 0.023 0.000 1.059 33 L CA -0.199 54.701 54.840 0.099 0.000 0.839 33 L CB 0.339 42.601 42.059 0.337 0.000 1.221 33 L HN 0.491 nan 8.230 nan 0.000 0.431 34 D N 1.270 121.677 120.400 0.012 0.000 2.453 34 D HA 0.134 4.779 4.640 0.007 0.000 0.238 34 D C 1.148 177.488 176.300 0.068 0.000 1.088 34 D CA -0.411 53.592 54.000 0.005 0.000 0.854 34 D CB 1.549 42.365 40.800 0.027 0.000 1.076 34 D HN 0.499 nan 8.370 nan 0.000 0.533 35 T N -0.046 114.544 114.554 0.060 0.000 3.160 35 T HA 0.116 4.470 4.350 0.007 0.000 0.257 35 T C 1.473 176.395 174.700 0.370 0.000 1.147 35 T CA 0.343 62.552 62.100 0.182 0.000 1.064 35 T CB 0.136 68.996 68.868 -0.014 0.000 0.949 35 T HN 0.304 nan 8.240 nan 0.000 0.526 36 G N 0.923 109.896 108.800 0.288 0.000 3.337 36 G HA2 0.445 4.409 3.960 0.007 0.000 0.246 36 G HA3 0.445 4.409 3.960 0.007 0.000 0.246 36 G C 0.193 175.301 174.900 0.347 0.000 1.131 36 G CA 0.034 45.376 45.100 0.404 0.000 0.773 36 G HN 0.749 nan 8.290 nan 0.000 0.544 37 S N -2.114 113.735 115.700 0.248 0.000 2.607 37 S HA 0.699 5.174 4.470 0.007 0.000 0.273 37 S C -0.367 174.343 174.600 0.183 0.000 1.148 37 S CA -0.181 58.145 58.200 0.210 0.000 0.833 37 S CB 1.973 65.311 63.200 0.231 0.000 1.130 37 S HN 0.670 nan 8.310 nan 0.000 0.470 38 A N 1.128 124.044 122.820 0.160 0.000 2.705 38 A HA 0.641 4.966 4.320 0.007 0.000 0.294 38 A C -0.284 177.343 177.584 0.072 0.000 1.039 38 A CA -0.524 51.584 52.037 0.117 0.000 1.005 38 A CB -0.927 18.130 19.000 0.096 0.000 1.192 38 A HN 0.767 nan 8.150 nan 0.000 0.513 39 N N -1.074 117.654 118.700 0.046 0.000 2.329 39 N HA 0.555 5.299 4.740 0.007 0.000 0.282 39 N C -1.521 173.882 175.510 -0.177 0.000 1.198 39 N CA -0.576 52.377 53.050 -0.162 0.000 0.790 39 N CB 2.052 40.195 38.487 -0.574 0.000 1.579 39 N HN 0.166 nan 8.380 nan 0.000 0.475 40 L N 1.927 123.056 121.223 -0.156 0.000 2.257 40 L HA 0.551 4.896 4.340 0.007 0.000 0.290 40 L C -1.672 175.106 176.870 -0.155 0.000 1.044 40 L CA -0.455 54.335 54.840 -0.082 0.000 0.810 40 L CB -0.117 41.946 42.059 0.007 0.000 1.193 40 L HN 0.527 nan 8.230 nan 0.000 0.425 41 W N 5.340 126.662 121.300 0.037 0.000 2.376 41 W HA 0.672 5.336 4.660 0.007 0.000 0.312 41 W C -0.759 175.760 176.519 0.001 0.000 1.060 41 W CA -0.711 56.629 57.345 -0.010 0.000 1.221 41 W CB 1.547 30.962 29.460 -0.076 0.000 1.281 41 W HN 0.194 nan 8.180 nan 0.000 0.456 42 V N 5.453 125.424 119.914 0.095 0.000 2.588 42 V HA 0.450 4.575 4.120 0.007 0.000 0.304 42 V C -2.002 174.068 176.094 -0.040 0.000 1.042 42 V CA -2.510 59.700 62.300 -0.149 0.000 0.877 42 V CB 2.228 33.689 31.823 -0.604 0.000 0.996 42 V HN 0.277 nan 8.190 nan 0.000 0.425 43 P HA 0.157 nan 4.420 nan 0.000 0.276 43 P C -0.233 177.177 177.300 0.184 0.000 1.243 43 P CA 0.242 63.413 63.100 0.118 0.000 0.768 43 P CB 1.292 33.120 31.700 0.213 0.000 0.856 44 S N 1.740 117.534 115.700 0.156 0.000 2.617 44 S HA 0.151 4.625 4.470 0.007 0.000 0.269 44 S C 1.742 176.432 174.600 0.149 0.000 1.292 44 S CA -0.725 57.586 58.200 0.184 0.000 1.010 44 S CB 0.391 63.672 63.200 0.134 0.000 0.944 44 S HN 0.314 nan 8.310 nan 0.000 0.536 45 V N 2.548 122.529 119.914 0.111 0.000 2.515 45 V HA -0.032 4.092 4.120 0.007 0.000 0.250 45 V C 1.756 177.887 176.094 0.062 0.000 1.058 45 V CA 1.378 63.719 62.300 0.068 0.000 1.064 45 V CB -0.858 30.976 31.823 0.019 0.000 0.675 45 V HN 0.817 nan 8.190 nan 0.000 0.461 46 K N -0.108 120.339 120.400 0.078 0.000 2.574 46 K HA 0.075 4.399 4.320 0.007 0.000 0.193 46 K C 0.725 177.379 176.600 0.090 0.000 1.035 46 K CA 0.611 56.950 56.287 0.087 0.000 0.982 46 K CB -0.305 32.271 32.500 0.126 0.000 0.795 46 K HN 0.613 nan 8.250 nan 0.000 0.491 47 c N 2.521 121.174 118.600 0.089 0.000 2.303 47 c HA 0.226 4.801 4.570 0.007 0.000 0.341 47 c C 0.843 174.973 174.090 0.065 0.000 1.244 47 c CA -0.428 55.950 56.329 0.081 0.000 1.765 47 c CB -0.628 41.937 42.510 0.092 0.000 2.379 47 c HN 0.425 nan 8.230 nan 0.000 0.530 48 T N 2.303 116.889 114.554 0.054 0.000 3.466 48 T HA 0.435 4.789 4.350 0.007 0.000 0.297 48 T C -0.139 174.583 174.700 0.036 0.000 1.640 48 T CA -0.303 61.820 62.100 0.039 0.000 1.631 48 T CB -0.078 68.808 68.868 0.030 0.000 0.928 48 T HN 0.846 nan 8.240 nan 0.000 0.688 49 T N -0.634 113.946 114.554 0.044 0.000 2.908 49 T HA 0.791 5.145 4.350 0.007 0.000 0.290 49 T C 0.380 175.098 174.700 0.030 0.000 1.034 49 T CA -0.841 61.284 62.100 0.041 0.000 1.010 49 T CB 1.527 70.429 68.868 0.057 0.000 1.068 49 T HN 0.673 nan 8.240 nan 0.000 0.481 50 A N 1.036 123.865 122.820 0.015 0.000 2.561 50 A HA 0.508 4.832 4.320 0.007 0.000 0.251 50 A C 1.573 179.149 177.584 -0.013 0.000 1.062 50 A CA 0.692 52.724 52.037 -0.007 0.000 0.761 50 A CB -1.397 17.596 19.000 -0.011 0.000 0.986 50 A HN 2.275 nan 8.150 nan 0.000 0.510 51 G N 0.896 109.660 108.800 -0.059 0.000 2.792 51 G HA2 -0.297 3.668 3.960 0.007 0.000 0.201 51 G HA3 -0.297 3.668 3.960 0.007 0.000 0.201 51 G C 1.432 176.239 174.900 -0.155 0.000 1.322 51 G CA 0.362 45.382 45.100 -0.135 0.000 0.910 51 G HN 1.065 nan 8.290 nan 0.000 0.535 52 c N 0.907 119.517 118.600 0.017 0.000 2.391 52 c HA 0.001 4.576 4.570 0.007 0.000 0.276 52 c C 2.792 176.868 174.090 -0.024 0.000 1.217 52 c CA 1.657 58.022 56.329 0.060 0.000 1.766 52 c CB -1.095 41.483 42.510 0.113 0.000 2.046 52 c HN 0.515 nan 8.230 nan 0.000 0.475 53 L N 0.895 122.095 121.223 -0.038 0.000 2.456 53 L HA -0.053 4.292 4.340 0.007 0.000 0.224 53 L C 2.589 179.395 176.870 -0.107 0.000 1.148 53 L CA 2.098 56.903 54.840 -0.058 0.000 0.825 53 L CB -0.771 41.264 42.059 -0.041 0.000 0.937 53 L HN 0.603 nan 8.230 nan 0.000 0.450 54 T N -5.205 109.256 114.554 -0.154 0.000 3.037 54 T HA 0.094 4.448 4.350 0.007 0.000 0.251 54 T C 1.018 175.552 174.700 -0.276 0.000 1.079 54 T CA -0.222 61.753 62.100 -0.208 0.000 1.067 54 T CB 0.219 68.952 68.868 -0.226 0.000 0.948 54 T HN -0.135 nan 8.240 nan 0.000 0.496 55 K N 1.733 121.975 120.400 -0.263 0.000 2.098 55 K HA 0.349 4.673 4.320 0.007 0.000 0.257 55 K C -0.482 175.991 176.600 -0.213 0.000 0.999 55 K CA -0.528 55.601 56.287 -0.263 0.000 0.924 55 K CB 0.388 32.769 32.500 -0.198 0.000 1.028 55 K HN 0.458 nan 8.250 nan 0.000 0.466 56 H N 0.406 119.404 119.070 -0.120 0.000 2.848 56 H HA 0.171 4.731 4.556 0.007 0.000 0.341 56 H C -0.136 175.221 175.328 0.048 0.000 1.060 56 H CA 0.299 56.254 56.048 -0.155 0.000 1.444 56 H CB 0.366 29.904 29.762 -0.373 0.000 1.446 56 H HN 0.138 nan 8.280 nan 0.000 0.583 57 L N 2.976 124.316 121.223 0.195 0.000 2.354 57 L HA 0.304 4.648 4.340 0.007 0.000 0.269 57 L C -0.762 176.410 176.870 0.504 0.000 1.005 57 L CA -1.044 54.008 54.840 0.353 0.000 0.819 57 L CB 1.683 43.845 42.059 0.171 0.000 1.311 57 L HN 0.611 nan 8.230 nan 0.000 0.423 58 Y N 1.737 122.294 120.300 0.428 0.000 2.316 58 Y HA 0.203 4.757 4.550 0.006 0.000 0.331 58 Y C -0.413 175.595 175.900 0.180 0.000 1.083 58 Y CA -0.208 58.118 58.100 0.377 0.000 1.206 58 Y CB 1.100 39.669 38.460 0.183 0.000 1.195 58 Y HN 0.450 nan 8.280 nan 0.000 0.497 59 D N 4.011 124.198 120.400 -0.355 0.000 2.446 59 D HA 0.121 4.765 4.640 0.007 0.000 0.251 59 D C 0.481 176.349 176.300 -0.719 0.000 1.137 59 D CA -0.139 53.596 54.000 -0.442 0.000 0.890 59 D CB 1.417 42.122 40.800 -0.159 0.000 1.071 59 D HN 0.776 nan 8.370 nan 0.000 0.528 60 S N 1.604 116.720 115.700 -0.973 0.000 2.374 60 S HA -0.260 4.215 4.470 0.007 0.000 0.227 60 S C 1.977 176.360 174.600 -0.362 0.000 1.037 60 S CA 1.505 59.205 58.200 -0.834 0.000 1.024 60 S CB -0.433 61.940 63.200 -1.379 0.000 0.861 60 S HN 0.515 nan 8.310 nan 0.000 0.456 61 S N 1.950 117.494 115.700 -0.259 0.000 2.469 61 S HA -0.003 4.471 4.470 0.007 0.000 0.238 61 S C 1.470 176.047 174.600 -0.039 0.000 0.998 61 S CA 0.513 58.656 58.200 -0.094 0.000 0.957 61 S CB -0.369 62.787 63.200 -0.072 0.000 0.764 61 S HN 0.439 nan 8.310 nan 0.000 0.514 62 K N 1.193 121.559 120.400 -0.057 0.000 2.444 62 K HA 0.233 4.558 4.320 0.007 0.000 0.193 62 K C 0.352 176.979 176.600 0.045 0.000 1.024 62 K CA 0.120 56.406 56.287 -0.002 0.000 1.077 62 K CB 0.276 32.773 32.500 -0.005 0.000 0.833 62 K HN 0.361 nan 8.250 nan 0.000 0.517 63 S N 1.039 116.780 115.700 0.070 0.000 2.594 63 S HA 0.250 4.724 4.470 0.007 0.000 0.322 63 S C 0.881 175.585 174.600 0.172 0.000 1.085 63 S CA -0.682 57.607 58.200 0.149 0.000 1.116 63 S CB 0.770 64.114 63.200 0.241 0.000 0.979 63 S HN 0.114 nan 8.310 nan 0.000 0.465 64 R N 1.876 122.456 120.500 0.133 0.000 2.170 64 R HA -0.088 4.256 4.340 0.007 0.000 0.242 64 R C 1.566 177.946 176.300 0.134 0.000 1.145 64 R CA 1.915 58.085 56.100 0.117 0.000 0.984 64 R CB -0.497 29.855 30.300 0.086 0.000 0.869 64 R HN 0.785 nan 8.270 nan 0.000 0.455 65 T N -3.505 111.150 114.554 0.168 0.000 3.069 65 T HA -0.001 4.353 4.350 0.007 0.000 0.252 65 T C 0.389 175.209 174.700 0.200 0.000 1.053 65 T CA -0.485 61.707 62.100 0.154 0.000 0.964 65 T CB -0.209 68.743 68.868 0.140 0.000 1.005 65 T HN 0.115 nan 8.240 nan 0.000 0.532 66 Y N 3.117 123.506 120.300 0.148 0.000 2.904 66 Y HA 0.165 4.719 4.550 0.007 0.000 0.336 66 Y C 0.340 176.303 175.900 0.105 0.000 1.263 66 Y CA -0.676 57.526 58.100 0.169 0.000 1.547 66 Y CB 0.212 38.773 38.460 0.169 0.000 1.272 66 Y HN 0.321 nan 8.280 nan 0.000 0.596 67 E N 6.848 126.648 120.200 -0.668 0.000 2.460 67 E HA 0.184 4.539 4.350 0.007 0.000 0.249 67 E C -1.027 175.117 176.600 -0.760 0.000 0.962 67 E CA -0.859 55.195 56.400 -0.576 0.000 0.787 67 E CB 0.573 30.131 29.700 -0.237 0.000 1.341 67 E HN 0.706 nan 8.360 nan 0.000 0.407 68 K N 2.757 122.654 120.400 -0.838 0.000 2.559 68 K HA -0.126 4.198 4.320 0.007 0.000 0.279 68 K C 0.122 176.612 176.600 -0.183 0.000 0.967 68 K CA 1.133 57.170 56.287 -0.417 0.000 1.000 68 K CB 0.542 32.951 32.500 -0.152 0.000 0.890 68 K HN 0.577 nan 8.250 nan 0.000 0.501 69 D N 1.684 122.067 120.400 -0.029 0.000 2.116 69 D HA 0.019 4.664 4.640 0.007 0.000 0.347 69 D C 1.026 177.375 176.300 0.081 0.000 1.045 69 D CA 0.825 54.825 54.000 0.000 0.000 0.885 69 D CB 0.125 40.917 40.800 -0.014 0.000 1.654 69 D HN 0.821 nan 8.370 nan 0.000 0.533 70 G N 1.237 110.138 108.800 0.168 0.000 2.262 70 G HA2 -0.335 3.630 3.960 0.007 0.000 0.269 70 G HA3 -0.335 3.630 3.960 0.007 0.000 0.269 70 G C 0.623 175.606 174.900 0.139 0.000 0.984 70 G CA 1.473 46.615 45.100 0.070 0.000 0.649 70 G HN 0.399 nan 8.290 nan 0.000 0.548 71 T N 2.229 116.902 114.554 0.199 0.000 2.778 71 T HA 0.233 4.587 4.350 0.007 0.000 0.282 71 T C 0.736 175.577 174.700 0.234 0.000 0.983 71 T CA 0.453 62.673 62.100 0.201 0.000 1.193 71 T CB 0.921 69.928 68.868 0.233 0.000 0.938 71 T HN 0.379 nan 8.240 nan 0.000 0.523 72 K N 3.267 123.757 120.400 0.149 0.000 2.484 72 K HA 0.114 4.438 4.320 0.007 0.000 0.280 72 K C -0.770 175.883 176.600 0.089 0.000 1.013 72 K CA 0.026 56.389 56.287 0.126 0.000 1.029 72 K CB 0.331 32.880 32.500 0.081 0.000 0.902 72 K HN 0.374 nan 8.250 nan 0.000 0.481 73 V N 4.951 124.889 119.914 0.039 0.000 2.443 73 V HA 0.248 4.372 4.120 0.007 0.000 0.293 73 V C -0.252 175.858 176.094 0.026 0.000 1.021 73 V CA -0.798 61.484 62.300 -0.030 0.000 0.848 73 V CB 1.351 33.026 31.823 -0.247 0.000 0.998 73 V HN 0.812 nan 8.190 nan 0.000 0.424 74 E N 5.973 126.201 120.200 0.046 0.000 2.187 74 E HA 0.680 5.034 4.350 0.007 0.000 0.268 74 E C -1.235 175.402 176.600 0.062 0.000 0.896 74 E CA -0.822 55.609 56.400 0.053 0.000 0.766 74 E CB 2.123 31.853 29.700 0.051 0.000 1.142 74 E HN 0.715 nan 8.360 nan 0.000 0.408 75 M N 5.156 124.787 119.600 0.052 0.000 1.996 75 M HA 0.256 4.740 4.480 0.007 0.000 0.268 75 M C -1.651 174.684 176.300 0.058 0.000 0.888 75 M CA -0.645 54.686 55.300 0.053 0.000 0.939 75 M CB 0.529 33.140 32.600 0.018 0.000 1.736 75 M HN 0.466 nan 8.290 nan 0.000 0.407 76 N N 3.227 121.975 118.700 0.080 0.000 2.498 76 N HA 0.068 4.812 4.740 0.007 0.000 0.277 76 N C -0.950 174.649 175.510 0.150 0.000 1.208 76 N CA -0.201 52.905 53.050 0.093 0.000 1.029 76 N CB -0.027 38.498 38.487 0.064 0.000 1.403 76 N HN 0.377 nan 8.380 nan 0.000 0.500 77 Y N 1.791 122.081 120.300 -0.016 0.000 2.258 77 Y HA 0.142 4.697 4.550 0.008 0.000 0.345 77 Y C 0.835 176.741 175.900 0.010 0.000 1.303 77 Y CA -1.457 56.635 58.100 -0.013 0.000 1.537 77 Y CB 0.658 39.101 38.460 -0.029 0.000 1.383 77 Y HN 0.304 nan 8.280 nan 0.000 0.606 78 V N 4.172 123.909 119.914 -0.296 0.000 2.484 78 V HA -0.022 4.102 4.120 0.007 0.000 0.276 78 V C -0.156 175.903 176.094 -0.059 0.000 0.976 78 V CA 0.691 62.871 62.300 -0.200 0.000 1.141 78 V CB -1.524 30.121 31.823 -0.296 0.000 0.975 78 V HN 0.857 nan 8.190 nan 0.000 0.466 79 S N 4.114 119.803 115.700 -0.017 0.000 3.341 79 S HA -0.015 4.459 4.470 0.007 0.000 0.414 79 S C 0.402 175.027 174.600 0.041 0.000 0.869 79 S CA 0.793 58.999 58.200 0.011 0.000 1.349 79 S CB -1.417 61.782 63.200 -0.001 0.000 0.938 79 S HN 2.496 nan 8.310 nan 0.000 0.615 80 G N 0.674 109.510 108.800 0.060 0.000 2.462 80 G HA2 0.401 4.366 3.960 0.007 0.000 0.424 80 G HA3 0.401 4.366 3.960 0.007 0.000 0.424 80 G C -0.577 174.384 174.900 0.102 0.000 1.573 80 G CA -0.217 44.930 45.100 0.078 0.000 0.913 80 G HN 1.262 nan 8.290 nan 0.000 0.672 81 T N -1.332 113.266 114.554 0.073 0.000 2.875 81 T HA 0.734 5.088 4.350 0.007 0.000 0.284 81 T C -0.022 174.693 174.700 0.026 0.000 0.995 81 T CA -0.786 61.350 62.100 0.060 0.000 1.060 81 T CB 2.110 71.005 68.868 0.045 0.000 0.967 81 T HN 1.178 nan 8.240 nan 0.000 0.476 82 V N 3.527 123.425 119.914 -0.027 0.000 2.370 82 V HA 0.693 4.817 4.120 0.007 0.000 0.283 82 V C 0.221 176.281 176.094 -0.057 0.000 1.023 82 V CA -0.608 61.624 62.300 -0.115 0.000 0.857 82 V CB 1.044 32.659 31.823 -0.346 0.000 0.985 82 V HN 1.248 nan 8.190 nan 0.000 0.443 83 S N 3.291 118.978 115.700 -0.021 0.000 2.569 83 S HA 1.011 5.486 4.470 0.007 0.000 0.280 83 S C -0.337 174.282 174.600 0.033 0.000 1.111 83 S CA -0.010 58.205 58.200 0.025 0.000 0.887 83 S CB 2.459 65.685 63.200 0.043 0.000 1.095 83 S HN 1.315 nan 8.310 nan 0.000 0.476 84 G N 0.556 109.378 108.800 0.037 0.000 2.494 84 G HA2 0.663 4.628 3.960 0.007 0.000 0.308 84 G HA3 0.663 4.628 3.960 0.007 0.000 0.308 84 G C -1.690 173.229 174.900 0.031 0.000 1.263 84 G CA -0.426 44.671 45.100 -0.006 0.000 0.840 84 G HN 1.481 nan 8.290 nan 0.000 0.479 85 F N -1.950 117.944 119.950 -0.092 0.000 2.626 85 F HA 0.821 5.352 4.527 0.007 0.000 0.311 85 F C -0.971 174.713 175.800 -0.194 0.000 1.088 85 F CA -1.976 55.955 58.000 -0.116 0.000 0.949 85 F CB 1.079 40.073 39.000 -0.009 0.000 1.322 85 F HN 0.417 nan 8.300 nan 0.000 0.461 86 F N 1.490 121.473 119.950 0.057 0.000 2.518 86 F HA 0.486 5.017 4.527 0.007 0.000 0.359 86 F C 0.584 176.334 175.800 -0.084 0.000 1.118 86 F CA 0.723 58.648 58.000 -0.126 0.000 1.287 86 F CB 1.021 39.940 39.000 -0.134 0.000 1.132 86 F HN 0.574 nan 8.300 nan 0.000 0.587 87 S N 2.332 117.929 115.700 -0.172 0.000 2.595 87 S HA 0.469 4.943 4.470 0.007 0.000 0.281 87 S C -1.134 173.154 174.600 -0.520 0.000 1.117 87 S CA -1.108 56.946 58.200 -0.244 0.000 0.873 87 S CB 2.254 65.349 63.200 -0.175 0.000 1.108 87 S HN 0.501 nan 8.310 nan 0.000 0.477 88 K N 1.123 121.360 120.400 -0.271 0.000 2.270 88 K HA 0.654 4.978 4.320 0.007 0.000 0.255 88 K C -1.727 174.910 176.600 0.061 0.000 0.936 88 K CA -0.388 55.800 56.287 -0.164 0.000 0.809 88 K CB 1.264 33.684 32.500 -0.134 0.000 1.131 88 K HN 0.643 nan 8.250 nan 0.000 0.427 89 D N 2.160 122.718 120.400 0.264 0.000 2.713 89 D HA 0.167 4.811 4.640 0.007 0.000 0.306 89 D C -1.780 174.700 176.300 0.299 0.000 1.299 89 D CA -0.617 53.607 54.000 0.373 0.000 0.823 89 D CB 1.147 42.321 40.800 0.623 0.000 1.353 89 D HN 0.397 nan 8.370 nan 0.000 0.447 90 L N 1.728 123.092 121.223 0.235 0.000 2.342 90 L HA 0.433 4.777 4.340 0.007 0.000 0.285 90 L C -0.933 176.005 176.870 0.112 0.000 1.095 90 L CA -0.155 54.778 54.840 0.154 0.000 0.843 90 L CB 0.501 42.636 42.059 0.127 0.000 1.201 90 L HN 0.144 nan 8.230 nan 0.000 0.445 91 V N 4.346 124.301 119.914 0.069 0.000 2.465 91 V HA 0.371 4.495 4.120 0.007 0.000 0.279 91 V C 0.431 176.501 176.094 -0.040 0.000 1.045 91 V CA -0.342 61.939 62.300 -0.032 0.000 0.938 91 V CB 1.370 33.123 31.823 -0.116 0.000 0.986 91 V HN 0.798 nan 8.190 nan 0.000 0.467 92 T N 4.673 119.209 114.554 -0.030 0.000 2.791 92 T HA 0.508 4.863 4.350 0.007 0.000 0.288 92 T C -0.394 174.284 174.700 -0.038 0.000 0.999 92 T CA -0.362 61.727 62.100 -0.018 0.000 0.952 92 T CB 1.194 70.077 68.868 0.025 0.000 0.938 92 T HN 0.660 nan 8.240 nan 0.000 0.444 93 V N 1.433 121.310 119.914 -0.063 0.000 2.409 93 V HA 0.944 5.068 4.120 0.007 0.000 0.291 93 V C 0.810 176.894 176.094 -0.016 0.000 1.020 93 V CA 0.076 62.341 62.300 -0.059 0.000 0.848 93 V CB 0.379 32.124 31.823 -0.129 0.000 0.990 93 V HN 1.080 nan 8.190 nan 0.000 0.430 94 G N 5.412 114.225 108.800 0.023 0.000 2.596 94 G HA2 -0.381 3.583 3.960 0.007 0.000 0.304 94 G HA3 -0.381 3.583 3.960 0.007 0.000 0.304 94 G C 0.475 175.396 174.900 0.034 0.000 1.189 94 G CA 0.909 46.037 45.100 0.045 0.000 0.986 94 G HN 1.897 nan 8.290 nan 0.000 0.548 95 N N 0.066 118.783 118.700 0.027 0.000 2.321 95 N HA 0.492 5.236 4.740 0.007 0.000 0.242 95 N C 0.170 175.686 175.510 0.011 0.000 1.141 95 N CA -0.393 52.670 53.050 0.022 0.000 0.864 95 N CB 0.241 38.742 38.487 0.023 0.000 1.100 95 N HN 0.523 nan 8.380 nan 0.000 0.510 96 L N 0.306 121.530 121.223 0.001 0.000 2.354 96 L HA 0.559 4.903 4.340 0.007 0.000 0.264 96 L C -0.620 176.241 176.870 -0.015 0.000 1.008 96 L CA -0.843 53.992 54.840 -0.008 0.000 0.819 96 L CB 2.192 44.240 42.059 -0.019 0.000 1.339 96 L HN 0.075 nan 8.230 nan 0.000 0.420 97 S N 2.582 118.276 115.700 -0.009 0.000 2.569 97 S HA 0.897 5.371 4.470 0.007 0.000 0.280 97 S C -1.064 173.534 174.600 -0.004 0.000 1.111 97 S CA -0.721 57.476 58.200 -0.005 0.000 0.887 97 S CB 2.534 65.745 63.200 0.018 0.000 1.095 97 S HN 0.562 nan 8.310 nan 0.000 0.476 98 L N -1.305 119.920 121.223 0.003 0.000 2.653 98 L HA 0.744 5.088 4.340 0.007 0.000 0.257 98 L C -3.473 173.441 176.870 0.073 0.000 0.969 98 L CA -2.244 52.611 54.840 0.024 0.000 0.869 98 L CB 1.631 43.690 42.059 0.000 0.000 1.439 98 L HN 0.313 nan 8.230 nan 0.000 0.414 99 P HA 0.370 nan 4.420 nan 0.000 0.275 99 P C -1.860 175.559 177.300 0.199 0.000 1.227 99 P CA 0.207 63.380 63.100 0.122 0.000 0.781 99 P CB 0.376 32.116 31.700 0.066 0.000 0.906 100 Y N 0.865 121.188 120.300 0.039 0.000 2.442 100 Y HA 0.277 4.831 4.550 0.007 0.000 0.330 100 Y C -0.319 175.611 175.900 0.050 0.000 1.100 100 Y CA -0.988 57.129 58.100 0.028 0.000 1.034 100 Y CB 2.043 40.518 38.460 0.026 0.000 1.285 100 Y HN 0.147 nan 8.280 nan 0.000 0.440 101 K N 6.566 126.668 120.400 -0.496 0.000 2.294 101 K HA 0.206 4.530 4.320 0.007 0.000 0.288 101 K C -0.942 175.519 176.600 -0.231 0.000 1.072 101 K CA 0.197 56.234 56.287 -0.417 0.000 0.960 101 K CB -0.127 32.036 32.500 -0.561 0.000 1.043 101 K HN 0.458 nan 8.250 nan 0.000 0.455 102 F N 1.230 121.157 119.950 -0.038 0.000 2.613 102 F HA 0.636 5.167 4.527 0.007 0.000 0.342 102 F C -0.296 175.433 175.800 -0.119 0.000 1.066 102 F CA -1.506 56.459 58.000 -0.059 0.000 1.002 102 F CB 0.657 39.606 39.000 -0.085 0.000 1.319 102 F HN 0.069 nan 8.300 nan 0.000 0.495 103 I N 1.361 121.866 120.570 -0.108 0.000 2.328 103 I HA 0.230 4.405 4.170 0.007 0.000 0.287 103 I C -0.500 175.549 176.117 -0.114 0.000 1.012 103 I CA -0.454 60.578 61.300 -0.447 0.000 1.195 103 I CB 1.330 38.822 38.000 -0.848 0.000 1.350 103 I HN 0.689 nan 8.210 nan 0.000 0.464 104 E N 5.839 125.872 120.200 -0.278 0.000 2.129 104 E HA 0.242 4.597 4.350 0.007 0.000 0.283 104 E C -0.910 175.485 176.600 -0.342 0.000 1.080 104 E CA -0.415 55.846 56.400 -0.232 0.000 0.867 104 E CB 1.062 30.486 29.700 -0.461 0.000 1.056 104 E HN 0.350 nan 8.360 nan 0.000 0.404 105 V N 6.940 126.796 119.914 -0.096 0.000 2.461 105 V HA 0.030 4.154 4.120 0.007 0.000 0.275 105 V C 0.987 177.073 176.094 -0.014 0.000 1.047 105 V CA -0.261 62.012 62.300 -0.045 0.000 0.955 105 V CB 1.248 33.070 31.823 -0.002 0.000 0.988 105 V HN 0.784 nan 8.190 nan 0.000 0.471 106 I N 2.460 123.039 120.570 0.014 0.000 3.039 106 I HA 0.235 4.410 4.170 0.007 0.000 0.270 106 I C 0.601 176.754 176.117 0.058 0.000 1.150 106 I CA 0.952 62.298 61.300 0.077 0.000 1.448 106 I CB 0.010 38.103 38.000 0.155 0.000 1.197 106 I HN 0.686 nan 8.210 nan 0.000 0.450 107 D N -0.381 120.038 120.400 0.031 0.000 2.787 107 D HA 0.272 4.916 4.640 0.007 0.000 0.246 107 D C 0.267 176.556 176.300 -0.019 0.000 1.150 107 D CA -0.110 53.903 54.000 0.022 0.000 0.864 107 D CB 1.625 42.445 40.800 0.033 0.000 1.481 107 D HN 0.025 nan 8.370 nan 0.000 0.509 108 T N 0.062 114.611 114.554 -0.009 0.000 3.215 108 T HA 0.196 4.550 4.350 0.007 0.000 0.271 108 T C 0.536 175.262 174.700 0.043 0.000 1.012 108 T CA -0.527 61.552 62.100 -0.035 0.000 0.899 108 T CB -0.303 68.514 68.868 -0.084 0.000 1.089 108 T HN 0.186 nan 8.240 nan 0.000 0.552 109 N N 1.650 120.377 118.700 0.045 0.000 2.551 109 N HA 0.153 4.897 4.740 0.007 0.000 0.199 109 N C 1.294 176.854 175.510 0.083 0.000 1.277 109 N CA 0.410 53.497 53.050 0.061 0.000 0.870 109 N CB 0.114 38.629 38.487 0.047 0.000 1.028 109 N HN 0.754 nan 8.380 nan 0.000 0.452 110 G N -1.595 107.277 108.800 0.119 0.000 4.008 110 G HA2 0.047 4.011 3.960 0.007 0.000 0.278 110 G HA3 0.047 4.011 3.960 0.007 0.000 0.278 110 G C -0.223 174.884 174.900 0.345 0.000 1.021 110 G CA -0.169 45.045 45.100 0.190 0.000 0.833 110 G HN 0.178 nan 8.290 nan 0.000 0.454 111 F N 2.168 122.147 119.950 0.048 0.000 2.908 111 F HA 0.517 5.048 4.527 0.007 0.000 0.328 111 F C -0.397 175.448 175.800 0.076 0.000 1.211 111 F CA -1.203 56.821 58.000 0.039 0.000 1.291 111 F CB 0.429 39.312 39.000 -0.194 0.000 0.962 111 F HN -0.138 nan 8.300 nan 0.000 0.505 112 E N 0.947 121.184 120.200 0.062 0.000 2.288 112 E HA 0.389 4.744 4.350 0.007 0.000 0.268 112 E C -1.861 174.739 176.600 -0.001 0.000 0.885 112 E CA -1.567 54.829 56.400 -0.005 0.000 0.767 112 E CB 1.541 31.261 29.700 0.033 0.000 1.220 112 E HN 0.041 nan 8.360 nan 0.000 0.427 113 P HA 0.124 nan 4.420 nan 0.000 0.257 113 P C 0.809 178.051 177.300 -0.097 0.000 1.281 113 P CA 0.107 63.181 63.100 -0.043 0.000 0.826 113 P CB 0.332 32.019 31.700 -0.021 0.000 1.237 114 T N -0.500 113.954 114.554 -0.166 0.000 2.624 114 T HA -0.268 4.086 4.350 0.007 0.000 0.268 114 T C 1.493 176.015 174.700 -0.296 0.000 1.041 114 T CA 1.573 63.518 62.100 -0.258 0.000 1.159 114 T CB -1.094 67.474 68.868 -0.500 0.000 0.863 114 T HN 0.211 nan 8.240 nan 0.000 0.434 115 Y N 1.324 121.252 120.300 -0.620 0.000 2.097 115 Y HA -0.245 4.309 4.550 0.007 0.000 0.282 115 Y C 2.851 178.508 175.900 -0.404 0.000 1.152 115 Y CA 1.513 59.280 58.100 -0.554 0.000 1.136 115 Y CB -0.274 37.976 38.460 -0.350 0.000 0.975 115 Y HN 0.176 nan 8.280 nan 0.000 0.498 116 T N 0.325 114.715 114.554 -0.273 0.000 2.777 116 T HA -0.169 4.185 4.350 0.007 0.000 0.266 116 T C 2.018 176.578 174.700 -0.234 0.000 1.040 116 T CA 0.992 62.918 62.100 -0.289 0.000 1.141 116 T CB -0.662 68.113 68.868 -0.156 0.000 0.868 116 T HN 0.514 nan 8.240 nan 0.000 0.444 117 A N 1.722 124.449 122.820 -0.154 0.000 1.903 117 A HA -0.081 4.243 4.320 0.007 0.000 0.219 117 A C 1.716 179.245 177.584 -0.091 0.000 1.191 117 A CA 1.349 53.340 52.037 -0.076 0.000 0.638 117 A CB -0.615 18.375 19.000 -0.016 0.000 0.823 117 A HN 0.497 nan 8.150 nan 0.000 0.451 118 S N -1.467 114.131 115.700 -0.170 0.000 2.693 118 S HA 0.422 4.896 4.470 0.007 0.000 0.276 118 S C 0.823 175.177 174.600 -0.410 0.000 1.192 118 S CA 0.095 58.174 58.200 -0.201 0.000 0.994 118 S CB 1.351 64.617 63.200 0.110 0.000 1.012 118 S HN 0.619 nan 8.310 nan 0.000 0.550 119 T N -1.159 113.109 114.554 -0.478 0.000 3.248 119 T HA 0.358 4.712 4.350 0.007 0.000 0.271 119 T C -0.102 174.258 174.700 -0.568 0.000 1.005 119 T CA -0.632 61.178 62.100 -0.483 0.000 0.902 119 T CB -1.025 67.629 68.868 -0.356 0.000 1.102 119 T HN 0.465 nan 8.240 nan 0.000 0.548 120 F N 0.054 119.589 119.950 -0.693 0.000 2.397 120 F HA 0.698 5.229 4.527 0.007 0.000 0.331 120 F C 0.431 176.054 175.800 -0.295 0.000 1.090 120 F CA -1.439 56.186 58.000 -0.624 0.000 1.065 120 F CB 0.990 39.615 39.000 -0.624 0.000 1.184 120 F HN -0.208 nan 8.300 nan 0.000 0.499 121 D N 1.527 121.836 120.400 -0.152 0.000 2.259 121 D HA 0.199 4.843 4.640 0.007 0.000 0.216 121 D C 0.843 177.200 176.300 0.095 0.000 0.961 121 D CA 1.028 54.986 54.000 -0.069 0.000 0.878 121 D CB 0.316 41.151 40.800 0.058 0.000 1.009 121 D HN 0.747 nan 8.370 nan 0.000 0.490 122 G N -0.209 108.590 108.800 -0.001 0.000 2.949 122 G HA2 0.650 4.614 3.960 0.007 0.000 0.285 122 G HA3 0.650 4.614 3.960 0.007 0.000 0.285 122 G C -1.348 173.839 174.900 0.479 0.000 1.395 122 G CA -0.603 44.600 45.100 0.171 0.000 0.901 122 G HN -0.018 nan 8.290 nan 0.000 0.519 123 I N 0.388 121.273 120.570 0.526 0.000 2.465 123 I HA 0.396 4.570 4.170 0.007 0.000 0.291 123 I C -0.979 175.399 176.117 0.435 0.000 1.014 123 I CA -0.608 60.939 61.300 0.411 0.000 1.093 123 I CB 2.253 40.359 38.000 0.176 0.000 1.267 123 I HN 0.224 nan 8.210 nan 0.000 0.431 124 L N 6.249 127.600 121.223 0.213 0.000 2.295 124 L HA 0.631 4.976 4.340 0.007 0.000 0.281 124 L C 0.465 177.339 176.870 0.007 0.000 1.018 124 L CA -0.252 54.558 54.840 -0.051 0.000 0.841 124 L CB 0.987 42.832 42.059 -0.356 0.000 1.218 124 L HN 0.699 nan 8.230 nan 0.000 0.424 125 G N 4.099 112.934 108.800 0.059 0.000 2.569 125 G HA2 0.404 4.368 3.960 0.007 0.000 0.249 125 G HA3 0.404 4.368 3.960 0.007 0.000 0.249 125 G C -0.058 174.845 174.900 0.006 0.000 1.216 125 G CA -0.365 44.782 45.100 0.080 0.000 0.845 125 G HN 0.706 nan 8.290 nan 0.000 0.568 126 L N 1.458 122.717 121.223 0.060 0.000 3.483 126 L HA 0.294 4.639 4.340 0.007 0.000 0.327 126 L C 1.347 178.480 176.870 0.439 0.000 1.318 126 L CA -0.269 54.598 54.840 0.046 0.000 0.979 126 L CB 0.506 42.345 42.059 -0.367 0.000 1.404 126 L HN 0.703 nan 8.230 nan 0.000 0.615 127 G N -0.872 108.151 108.800 0.371 0.000 2.504 127 G HA2 0.248 4.213 3.960 0.007 0.000 0.257 127 G HA3 0.248 4.213 3.960 0.007 0.000 0.257 127 G C -1.228 173.798 174.900 0.210 0.000 1.451 127 G CA -0.277 45.057 45.100 0.390 0.000 1.059 127 G HN 0.013 nan 8.290 nan 0.000 0.550 128 W N -0.704 120.599 121.300 0.006 0.000 2.359 128 W HA 0.504 5.169 4.660 0.008 0.000 0.344 128 W C 1.661 178.183 176.519 0.005 0.000 1.170 128 W CA -0.638 56.716 57.345 0.014 0.000 1.296 128 W CB 1.440 30.814 29.460 -0.144 0.000 1.197 128 W HN 0.511 nan 8.180 nan 0.000 0.618 129 K N 0.308 120.864 120.400 0.258 0.000 2.052 129 K HA -0.271 4.053 4.320 0.007 0.000 0.215 129 K C 0.922 177.580 176.600 0.096 0.000 1.053 129 K CA 2.290 58.656 56.287 0.132 0.000 0.934 129 K CB -0.199 32.379 32.500 0.130 0.000 0.717 129 K HN 0.451 nan 8.250 nan 0.000 0.450 130 D N 0.253 120.719 120.400 0.109 0.000 2.403 130 D HA -0.102 4.542 4.640 0.007 0.000 0.227 130 D C 1.120 177.420 176.300 0.001 0.000 0.995 130 D CA 0.469 54.491 54.000 0.037 0.000 0.928 130 D CB 0.174 40.981 40.800 0.012 0.000 0.887 130 D HN 0.131 nan 8.370 nan 0.000 0.529 131 L N -0.478 120.751 121.223 0.009 0.000 2.693 131 L HA 0.202 4.547 4.340 0.007 0.000 0.235 131 L C 0.355 177.231 176.870 0.011 0.000 1.127 131 L CA 0.069 54.882 54.840 -0.045 0.000 0.914 131 L CB 0.065 42.038 42.059 -0.143 0.000 1.193 131 L HN -0.187 nan 8.230 nan 0.000 0.502 132 S N -0.747 114.971 115.700 0.031 0.000 2.652 132 S HA 0.559 5.033 4.470 0.007 0.000 0.270 132 S C 0.086 174.712 174.600 0.043 0.000 1.243 132 S CA -0.649 57.573 58.200 0.037 0.000 0.999 132 S CB 1.288 64.499 63.200 0.018 0.000 0.973 132 S HN 0.109 nan 8.310 nan 0.000 0.544 133 I N 1.717 122.323 120.570 0.061 0.000 2.428 133 I HA 0.571 4.745 4.170 0.007 0.000 0.296 133 I C 1.160 177.386 176.117 0.181 0.000 0.985 133 I CA 0.459 61.824 61.300 0.108 0.000 1.260 133 I CB 0.730 38.781 38.000 0.085 0.000 1.389 133 I HN 1.164 nan 8.210 nan 0.000 0.484 134 G N 4.010 112.887 108.800 0.128 0.000 2.645 134 G HA2 -0.265 3.699 3.960 0.007 0.000 0.246 134 G HA3 -0.265 3.699 3.960 0.007 0.000 0.246 134 G C 0.096 174.937 174.900 -0.098 0.000 1.322 134 G CA 0.014 45.066 45.100 -0.080 0.000 0.898 134 G HN 0.629 nan 8.290 nan 0.000 0.573 135 S N -0.482 115.112 115.700 -0.177 0.000 2.499 135 S HA 0.496 4.970 4.470 0.007 0.000 0.238 135 S C 0.405 174.919 174.600 -0.145 0.000 1.205 135 S CA 0.224 58.353 58.200 -0.117 0.000 1.203 135 S CB -0.261 62.883 63.200 -0.092 0.000 0.954 135 S HN 1.023 nan 8.310 nan 0.000 0.484 136 V N 2.254 122.063 119.914 -0.175 0.000 2.655 136 V HA 0.186 4.310 4.120 0.007 0.000 0.300 136 V C 0.457 176.481 176.094 -0.116 0.000 1.044 136 V CA -0.388 61.775 62.300 -0.228 0.000 1.095 136 V CB 0.622 32.257 31.823 -0.313 0.000 0.952 136 V HN 0.455 nan 8.190 nan 0.000 0.485 137 D N 5.324 125.658 120.400 -0.110 0.000 2.350 137 D HA 0.276 4.920 4.640 0.007 0.000 0.249 137 D C -2.352 173.985 176.300 0.063 0.000 1.119 137 D CA -1.365 52.613 54.000 -0.037 0.000 0.886 137 D CB 1.326 42.099 40.800 -0.044 0.000 1.195 137 D HN 0.345 nan 8.370 nan 0.000 0.437 138 P HA 0.049 nan 4.420 nan 0.000 0.265 138 P C 1.118 178.350 177.300 -0.113 0.000 1.193 138 P CA 0.003 63.058 63.100 -0.075 0.000 0.765 138 P CB 0.583 32.091 31.700 -0.321 0.000 0.823 139 I N 2.371 122.823 120.570 -0.196 0.000 2.185 139 I HA -0.286 3.888 4.170 0.007 0.000 0.246 139 I C 1.995 177.964 176.117 -0.247 0.000 1.088 139 I CA 1.558 62.612 61.300 -0.410 0.000 1.347 139 I CB -0.545 37.096 38.000 -0.599 0.000 1.041 139 I HN 0.206 nan 8.210 nan 0.000 0.415 140 V N 0.114 119.902 119.914 -0.210 0.000 2.488 140 V HA -0.162 3.962 4.120 0.007 0.000 0.246 140 V C 2.412 178.389 176.094 -0.194 0.000 1.046 140 V CA 1.163 63.394 62.300 -0.114 0.000 1.053 140 V CB -0.015 31.897 31.823 0.147 0.000 0.679 140 V HN 0.224 nan 8.190 nan 0.000 0.458 141 V N 0.198 119.864 119.914 -0.413 0.000 2.255 141 V HA -0.333 3.791 4.120 0.007 0.000 0.247 141 V C 2.449 178.445 176.094 -0.162 0.000 1.051 141 V CA 2.524 64.609 62.300 -0.359 0.000 1.018 141 V CB -0.579 30.962 31.823 -0.468 0.000 0.641 141 V HN 0.671 nan 8.190 nan 0.000 0.445 142 E N 0.203 120.331 120.200 -0.120 0.000 2.049 142 E HA -0.258 4.097 4.350 0.007 0.000 0.198 142 E C 2.155 178.728 176.600 -0.045 0.000 1.007 142 E CA 1.866 58.237 56.400 -0.049 0.000 0.809 142 E CB -0.339 29.370 29.700 0.015 0.000 0.749 142 E HN 0.541 nan 8.360 nan 0.000 0.450 143 L N 0.279 121.466 121.223 -0.061 0.000 2.081 143 L HA -0.238 4.107 4.340 0.007 0.000 0.212 143 L C 2.587 179.442 176.870 -0.025 0.000 1.080 143 L CA 1.437 56.251 54.840 -0.043 0.000 0.754 143 L CB -0.429 41.600 42.059 -0.051 0.000 0.893 143 L HN 0.125 nan 8.230 nan 0.000 0.433 144 K N 0.391 120.774 120.400 -0.029 0.000 2.062 144 K HA -0.110 4.214 4.320 0.007 0.000 0.205 144 K C 1.814 178.407 176.600 -0.011 0.000 1.051 144 K CA 1.300 57.580 56.287 -0.012 0.000 0.941 144 K CB -0.188 32.307 32.500 -0.007 0.000 0.719 144 K HN 0.181 nan 8.250 nan 0.000 0.440 145 N N 1.042 119.730 118.700 -0.021 0.000 2.104 145 N HA -0.151 4.594 4.740 0.007 0.000 0.190 145 N C 1.042 176.547 175.510 -0.008 0.000 1.024 145 N CA 1.205 54.246 53.050 -0.014 0.000 0.853 145 N CB -0.145 38.330 38.487 -0.021 0.000 1.008 145 N HN 0.435 nan 8.380 nan 0.000 0.424 146 Q N 0.768 120.562 119.800 -0.009 0.000 2.329 146 Q HA 0.165 4.510 4.340 0.007 0.000 0.208 146 Q C -0.411 175.588 176.000 -0.002 0.000 0.934 146 Q CA -0.215 55.586 55.803 -0.004 0.000 0.951 146 Q CB -0.059 28.677 28.738 -0.003 0.000 1.017 146 Q HN 0.248 nan 8.270 nan 0.000 0.490 147 N N 0.597 119.297 118.700 -0.001 0.000 2.714 147 N HA -0.210 4.534 4.740 0.007 0.000 0.250 147 N C 0.096 175.608 175.510 0.004 0.000 1.117 147 N CA 1.028 54.080 53.050 0.003 0.000 0.719 147 N CB -0.553 37.936 38.487 0.004 0.000 1.081 147 N HN 0.446 nan 8.380 nan 0.000 0.557 148 K N -0.012 120.389 120.400 0.001 0.000 2.352 148 K HA 0.179 4.503 4.320 0.007 0.000 0.194 148 K C 1.175 177.778 176.600 0.006 0.000 1.038 148 K CA 0.639 56.927 56.287 0.002 0.000 1.023 148 K CB 0.493 32.991 32.500 -0.004 0.000 0.840 148 K HN 0.453 nan 8.250 nan 0.000 0.519 149 I N -2.914 117.662 120.570 0.010 0.000 2.828 149 I HA 0.338 4.513 4.170 0.007 0.000 0.302 149 I C 0.680 176.812 176.117 0.025 0.000 1.101 149 I CA -0.862 60.450 61.300 0.020 0.000 1.031 149 I CB 2.368 40.384 38.000 0.027 0.000 1.231 149 I HN -0.287 nan 8.210 nan 0.000 0.427 150 E N 2.575 122.794 120.200 0.031 0.000 2.046 150 E HA 0.039 4.394 4.350 0.007 0.000 0.190 150 E C -0.055 176.568 176.600 0.039 0.000 0.982 150 E CA 1.367 57.786 56.400 0.031 0.000 0.800 150 E CB 0.290 30.009 29.700 0.031 0.000 0.756 150 E HN 0.708 nan 8.360 nan 0.000 0.449 151 N N -0.855 117.876 118.700 0.052 0.000 2.265 151 N HA 0.367 5.111 4.740 0.007 0.000 0.300 151 N C -1.333 174.226 175.510 0.082 0.000 1.148 151 N CA -0.194 52.894 53.050 0.063 0.000 0.772 151 N CB 1.864 40.393 38.487 0.069 0.000 1.434 151 N HN 0.027 nan 8.380 nan 0.000 0.481 152 A N 1.629 124.507 122.820 0.096 0.000 3.026 152 A HA 0.372 4.696 4.320 0.007 0.000 0.272 152 A C -0.297 177.439 177.584 0.253 0.000 1.782 152 A CA 0.041 52.165 52.037 0.145 0.000 1.451 152 A CB -1.328 17.738 19.000 0.110 0.000 1.081 152 A HN 0.504 nan 8.150 nan 0.000 0.611 153 L N -1.102 120.245 121.223 0.206 0.000 2.506 153 L HA 0.971 5.316 4.340 0.007 0.000 0.257 153 L C -0.898 176.060 176.870 0.147 0.000 0.964 153 L CA -1.203 53.707 54.840 0.116 0.000 0.836 153 L CB 0.885 42.964 42.059 0.033 0.000 1.384 153 L HN 0.329 nan 8.230 nan 0.000 0.410 154 F N -0.956 119.005 119.950 0.020 0.000 2.611 154 F HA 1.024 5.556 4.527 0.008 0.000 0.324 154 F C -0.139 175.632 175.800 -0.049 0.000 1.061 154 F CA -0.149 57.816 58.000 -0.059 0.000 0.954 154 F CB 1.807 40.706 39.000 -0.168 0.000 1.301 154 F HN 0.854 nan 8.300 nan 0.000 0.482 155 T N -1.310 113.290 114.554 0.076 0.000 2.903 155 T HA 0.705 5.060 4.350 0.007 0.000 0.299 155 T C -1.559 173.059 174.700 -0.136 0.000 1.093 155 T CA -0.692 61.371 62.100 -0.061 0.000 1.002 155 T CB 1.607 70.428 68.868 -0.078 0.000 1.127 155 T HN 0.573 nan 8.240 nan 0.000 0.488 156 F N 1.772 121.734 119.950 0.020 0.000 2.467 156 F HA 0.566 5.097 4.527 0.008 0.000 0.336 156 F C -0.878 174.952 175.800 0.051 0.000 1.123 156 F CA -0.975 57.050 58.000 0.041 0.000 0.964 156 F CB 1.923 40.976 39.000 0.088 0.000 1.136 156 F HN 0.735 nan 8.300 nan 0.000 0.447 157 Y N 5.754 126.111 120.300 0.096 0.000 2.376 157 Y HA 0.535 5.090 4.550 0.007 0.000 0.326 157 Y C -1.271 174.639 175.900 0.017 0.000 0.970 157 Y CA -1.004 57.147 58.100 0.084 0.000 1.248 157 Y CB 0.556 38.837 38.460 -0.299 0.000 1.117 157 Y HN 0.377 nan 8.280 nan 0.000 0.476 158 L N 8.045 129.073 121.223 -0.325 0.000 2.395 158 L HA 0.384 4.729 4.340 0.007 0.000 0.269 158 L C -1.932 174.657 176.870 -0.468 0.000 1.133 158 L CA -1.943 52.624 54.840 -0.455 0.000 0.812 158 L CB 0.784 42.586 42.059 -0.428 0.000 1.125 158 L HN 0.504 nan 8.230 nan 0.000 0.452 159 P HA 0.057 nan 4.420 nan 0.000 0.269 159 P C -0.853 176.169 177.300 -0.464 0.000 1.215 159 P CA -0.119 62.725 63.100 -0.426 0.000 0.780 159 P CB 1.012 32.520 31.700 -0.320 0.000 0.898 160 V N 2.552 122.094 119.914 -0.621 0.000 2.483 160 V HA 0.172 4.296 4.120 0.007 0.000 0.297 160 V C 0.321 176.264 176.094 -0.252 0.000 1.027 160 V CA -0.682 61.386 62.300 -0.388 0.000 0.855 160 V CB 0.634 32.221 31.823 -0.393 0.000 0.995 160 V HN 0.603 nan 8.190 nan 0.000 0.424 161 H N 4.283 123.253 119.070 -0.167 0.000 3.115 161 H HA -0.007 4.553 4.556 0.008 0.000 0.324 161 H C 0.729 175.993 175.328 -0.106 0.000 1.007 161 H CA 1.453 57.429 56.048 -0.120 0.000 1.385 161 H CB 0.392 30.098 29.762 -0.093 0.000 1.351 161 H HN 0.851 nan 8.280 nan 0.000 0.592 162 D N 2.070 122.565 120.400 0.159 0.000 3.018 162 D HA -0.245 4.400 4.640 0.007 0.000 0.224 162 D C 0.730 177.047 176.300 0.027 0.000 1.185 162 D CA 1.132 55.179 54.000 0.079 0.000 0.858 162 D CB -0.271 40.559 40.800 0.050 0.000 1.112 162 D HN 0.603 nan 8.370 nan 0.000 0.415 163 K N -1.110 119.284 120.400 -0.010 0.000 2.431 163 K HA 0.099 4.423 4.320 0.007 0.000 0.213 163 K C 0.764 177.422 176.600 0.097 0.000 1.258 163 K CA 0.684 56.986 56.287 0.025 0.000 0.845 163 K CB 0.737 33.243 32.500 0.010 0.000 1.498 163 K HN 0.543 nan 8.250 nan 0.000 0.451 164 H N -2.338 116.746 119.070 0.022 0.000 2.990 164 H HA 0.396 4.956 4.556 0.007 0.000 0.343 164 H C -0.555 174.768 175.328 -0.009 0.000 1.270 164 H CA -0.771 55.305 56.048 0.046 0.000 1.118 164 H CB 1.242 31.083 29.762 0.131 0.000 1.861 164 H HN -0.144 nan 8.280 nan 0.000 0.544 165 T N -0.672 113.971 114.554 0.149 0.000 2.770 165 T HA 0.609 4.963 4.350 0.007 0.000 0.281 165 T C 0.441 175.162 174.700 0.035 0.000 0.981 165 T CA 0.189 62.277 62.100 -0.020 0.000 0.955 165 T CB 0.344 69.165 68.868 -0.079 0.000 1.060 165 T HN 0.913 nan 8.240 nan 0.000 0.531 166 G N -0.045 108.612 108.800 -0.239 0.000 2.730 166 G HA2 0.705 4.670 3.960 0.007 0.000 0.289 166 G HA3 0.705 4.670 3.960 0.007 0.000 0.289 166 G C -1.955 172.634 174.900 -0.519 0.000 1.341 166 G CA -0.666 44.325 45.100 -0.183 0.000 0.932 166 G HN 0.541 nan 8.290 nan 0.000 0.481 167 F N -0.761 119.260 119.950 0.117 0.000 2.581 167 F HA 0.463 4.993 4.527 0.006 0.000 0.311 167 F C -0.349 175.413 175.800 -0.062 0.000 1.113 167 F CA -0.767 57.262 58.000 0.048 0.000 0.935 167 F CB 2.470 41.527 39.000 0.095 0.000 1.232 167 F HN 0.403 nan 8.300 nan 0.000 0.445 168 L N 2.537 123.815 121.223 0.092 0.000 2.290 168 L HA 0.652 4.996 4.340 0.007 0.000 0.284 168 L C -0.287 176.585 176.870 0.003 0.000 1.078 168 L CA 0.521 55.240 54.840 -0.203 0.000 0.815 168 L CB 1.005 42.868 42.059 -0.327 0.000 1.162 168 L HN 0.615 nan 8.230 nan 0.000 0.435 169 T N 6.649 121.208 114.554 0.009 0.000 2.812 169 T HA 0.568 4.922 4.350 0.007 0.000 0.282 169 T C -0.239 174.525 174.700 0.107 0.000 0.990 169 T CA -0.188 61.987 62.100 0.126 0.000 0.960 169 T CB 0.679 69.715 68.868 0.280 0.000 0.948 169 T HN 0.429 nan 8.240 nan 0.000 0.438 170 I N 2.686 123.306 120.570 0.085 0.000 2.336 170 I HA 0.542 4.716 4.170 0.007 0.000 0.292 170 I C 1.246 177.418 176.117 0.092 0.000 0.991 170 I CA 0.056 61.413 61.300 0.094 0.000 1.227 170 I CB 1.363 39.385 38.000 0.036 0.000 1.366 170 I HN 0.948 nan 8.210 nan 0.000 0.466 171 G N 4.158 113.024 108.800 0.110 0.000 2.352 171 G HA2 -0.063 3.901 3.960 0.007 0.000 0.204 171 G HA3 -0.063 3.901 3.960 0.007 0.000 0.204 171 G C 0.196 175.149 174.900 0.087 0.000 1.004 171 G CA -0.256 44.896 45.100 0.086 0.000 0.648 171 G HN 1.107 nan 8.290 nan 0.000 0.491 172 G N -0.845 108.017 108.800 0.104 0.000 2.559 172 G HA2 0.615 4.579 3.960 0.007 0.000 0.291 172 G HA3 0.615 4.579 3.960 0.007 0.000 0.291 172 G C -1.345 173.652 174.900 0.161 0.000 1.424 172 G CA -0.534 44.633 45.100 0.111 0.000 0.786 172 G HN 0.719 nan 8.290 nan 0.000 0.485 173 I N 0.642 121.321 120.570 0.181 0.000 2.331 173 I HA 0.314 4.488 4.170 0.007 0.000 0.292 173 I C -0.105 176.149 176.117 0.229 0.000 0.998 173 I CA -0.312 61.158 61.300 0.284 0.000 1.267 173 I CB 1.670 39.849 38.000 0.298 0.000 1.386 173 I HN 0.343 nan 8.210 nan 0.000 0.476 174 E N 4.873 125.223 120.200 0.249 0.000 2.092 174 E HA 0.117 4.471 4.350 0.007 0.000 0.271 174 E C 0.321 176.807 176.600 -0.190 0.000 0.919 174 E CA -0.389 55.975 56.400 -0.060 0.000 0.760 174 E CB 1.570 31.067 29.700 -0.339 0.000 1.106 174 E HN 0.431 nan 8.360 nan 0.000 0.408 175 E N 2.906 122.976 120.200 -0.217 0.000 2.169 175 E HA -0.273 4.081 4.350 0.007 0.000 0.202 175 E C 1.825 178.062 176.600 -0.605 0.000 1.016 175 E CA 1.660 57.801 56.400 -0.430 0.000 0.817 175 E CB 0.004 29.516 29.700 -0.313 0.000 0.736 175 E HN 0.538 nan 8.360 nan 0.000 0.462 176 R N -0.734 119.409 120.500 -0.595 0.000 2.241 176 R HA -0.112 4.233 4.340 0.007 0.000 0.224 176 R C 1.939 177.871 176.300 -0.613 0.000 1.101 176 R CA 1.441 57.183 56.100 -0.597 0.000 0.995 176 R CB -0.760 29.170 30.300 -0.617 0.000 0.870 176 R HN 0.238 nan 8.270 nan 0.000 0.463 177 F N 0.359 119.942 119.950 -0.612 0.000 2.558 177 F HA 0.088 4.619 4.527 0.007 0.000 0.298 177 F C 0.660 176.111 175.800 -0.581 0.000 1.119 177 F CA -0.268 57.221 58.000 -0.852 0.000 1.451 177 F CB 0.177 38.538 39.000 -1.065 0.000 1.091 177 F HN 0.063 nan 8.300 nan 0.000 0.563 178 Y N -1.231 118.823 120.300 -0.411 0.000 2.677 178 Y HA 0.675 5.229 4.550 0.007 0.000 0.334 178 Y C -1.216 174.624 175.900 -0.100 0.000 1.154 178 Y CA -1.877 56.096 58.100 -0.211 0.000 1.070 178 Y CB 0.811 39.150 38.460 -0.202 0.000 1.294 178 Y HN -0.147 nan 8.280 nan 0.000 0.475 179 E N 0.704 120.993 120.200 0.149 0.000 2.343 179 E HA 0.589 4.944 4.350 0.007 0.000 0.270 179 E C -0.427 176.298 176.600 0.209 0.000 0.895 179 E CA -0.933 55.510 56.400 0.072 0.000 0.767 179 E CB 2.443 32.172 29.700 0.048 0.000 1.248 179 E HN 1.277 nan 8.360 nan 0.000 0.440 180 G N 1.936 110.823 108.800 0.145 0.000 2.741 180 G HA2 -0.169 3.795 3.960 0.007 0.000 0.222 180 G HA3 -0.169 3.795 3.960 0.007 0.000 0.222 180 G C -2.574 172.461 174.900 0.224 0.000 1.364 180 G CA -0.736 44.459 45.100 0.158 0.000 0.866 180 G HN 0.515 nan 8.290 nan 0.000 0.555 181 P HA 0.442 nan 4.420 nan 0.000 0.274 181 P C -0.309 177.076 177.300 0.141 0.000 1.237 181 P CA -0.527 62.670 63.100 0.162 0.000 0.793 181 P CB 0.904 32.670 31.700 0.109 0.000 0.977 182 L N 2.310 123.577 121.223 0.073 0.000 2.301 182 L HA 0.282 4.627 4.340 0.007 0.000 0.278 182 L C 0.094 176.905 176.870 -0.099 0.000 1.022 182 L CA -0.303 54.468 54.840 -0.116 0.000 0.854 182 L CB 0.809 42.717 42.059 -0.253 0.000 1.226 182 L HN 0.536 nan 8.230 nan 0.000 0.429 183 T N 0.551 115.058 114.554 -0.079 0.000 2.928 183 T HA 0.476 4.830 4.350 0.007 0.000 0.284 183 T C -0.614 173.983 174.700 -0.172 0.000 1.008 183 T CA -0.421 61.677 62.100 -0.003 0.000 1.057 183 T CB 1.467 70.397 68.868 0.104 0.000 1.018 183 T HN 0.322 nan 8.240 nan 0.000 0.493 184 Y N 0.345 120.657 120.300 0.020 0.000 2.409 184 Y HA 0.530 5.084 4.550 0.007 0.000 0.339 184 Y C 0.429 176.331 175.900 0.003 0.000 1.033 184 Y CA -0.855 57.235 58.100 -0.016 0.000 1.094 184 Y CB 1.849 40.303 38.460 -0.011 0.000 1.210 184 Y HN 0.609 nan 8.280 nan 0.000 0.456 185 E N 2.970 123.246 120.200 0.127 0.000 2.244 185 E HA 0.236 4.591 4.350 0.007 0.000 0.260 185 E C -1.157 175.492 176.600 0.082 0.000 0.884 185 E CA -0.854 55.590 56.400 0.074 0.000 0.777 185 E CB 1.842 31.540 29.700 -0.002 0.000 1.197 185 E HN 0.571 nan 8.360 nan 0.000 0.416 186 K N 2.297 122.741 120.400 0.074 0.000 2.401 186 K HA 0.200 4.524 4.320 0.007 0.000 0.278 186 K C 0.545 177.166 176.600 0.034 0.000 1.018 186 K CA -0.209 56.116 56.287 0.064 0.000 0.981 186 K CB 0.754 33.272 32.500 0.031 0.000 0.933 186 K HN 0.314 nan 8.250 nan 0.000 0.477 187 L N 3.050 124.302 121.223 0.048 0.000 2.483 187 L HA -0.100 4.244 4.340 0.007 0.000 0.276 187 L C 1.259 178.069 176.870 -0.100 0.000 1.213 187 L CA 0.077 54.907 54.840 -0.016 0.000 0.843 187 L CB 0.061 42.080 42.059 -0.067 0.000 1.107 187 L HN 0.794 nan 8.230 nan 0.000 0.487 188 N N -0.121 118.499 118.700 -0.133 0.000 2.236 188 N HA 0.077 4.822 4.740 0.007 0.000 0.196 188 N C -0.475 174.712 175.510 -0.538 0.000 1.114 188 N CA -0.202 52.688 53.050 -0.267 0.000 0.859 188 N CB 0.377 38.737 38.487 -0.210 0.000 0.982 188 N HN 0.661 nan 8.380 nan 0.000 0.493 189 H N -1.454 117.514 119.070 -0.171 0.000 3.121 189 H HA 0.217 4.777 4.556 0.007 0.000 0.337 189 H C -1.683 173.391 175.328 -0.423 0.000 1.198 189 H CA -0.906 55.005 56.048 -0.227 0.000 1.274 189 H CB 1.112 30.787 29.762 -0.144 0.000 1.954 189 H HN -0.016 nan 8.280 nan 0.000 0.531 190 D N 3.196 123.340 120.400 -0.427 0.000 2.631 190 D HA 0.140 4.784 4.640 0.007 0.000 0.227 190 D C 0.008 175.904 176.300 -0.673 0.000 1.146 190 D CA 0.280 53.669 54.000 -1.018 0.000 1.009 190 D CB 0.810 41.038 40.800 -0.954 0.000 1.057 190 D HN 0.265 nan 8.370 nan 0.000 0.509 191 L N 0.129 121.051 121.223 -0.502 0.000 3.358 191 L HA 0.306 4.650 4.340 0.007 0.000 0.169 191 L C -0.469 176.268 176.870 -0.221 0.000 1.158 191 L CA 0.223 54.904 54.840 -0.265 0.000 0.861 191 L CB 0.010 41.938 42.059 -0.217 0.000 1.597 191 L HN 0.011 nan 8.230 nan 0.000 0.580 192 Y N -1.560 118.714 120.300 -0.042 0.000 2.418 192 Y HA 0.228 4.782 4.550 0.007 0.000 0.327 192 Y C -0.821 175.084 175.900 0.009 0.000 1.309 192 Y CA -0.219 57.916 58.100 0.058 0.000 1.423 192 Y CB 0.271 38.768 38.460 0.063 0.000 1.423 192 Y HN 0.063 nan 8.280 nan 0.000 0.532 193 W N 2.647 124.189 121.300 0.403 0.000 2.072 193 W HA 0.282 4.947 4.660 0.007 0.000 0.413 193 W C -0.604 175.997 176.519 0.137 0.000 0.865 193 W CA -0.424 57.108 57.345 0.312 0.000 1.579 193 W CB -0.298 29.410 29.460 0.413 0.000 1.720 193 W HN 0.232 nan 8.180 nan 0.000 0.301 194 Q N 3.072 122.992 119.800 0.200 0.000 2.316 194 Q HA 0.747 5.091 4.340 0.007 0.000 0.264 194 Q C -0.324 175.690 176.000 0.023 0.000 0.987 194 Q CA -0.908 54.942 55.803 0.079 0.000 0.852 194 Q CB 2.046 30.822 28.738 0.062 0.000 1.287 194 Q HN 0.537 nan 8.270 nan 0.000 0.448 195 I N -1.714 118.840 120.570 -0.026 0.000 3.108 195 I HA 0.661 4.835 4.170 0.007 0.000 0.312 195 I C -0.829 175.257 176.117 -0.052 0.000 1.095 195 I CA -1.074 60.200 61.300 -0.043 0.000 1.000 195 I CB 2.671 40.629 38.000 -0.070 0.000 1.229 195 I HN 0.411 nan 8.210 nan 0.000 0.454 196 T N 4.112 118.645 114.554 -0.034 0.000 2.772 196 T HA 0.715 5.070 4.350 0.007 0.000 0.288 196 T C -0.404 174.297 174.700 0.001 0.000 0.994 196 T CA -0.339 61.753 62.100 -0.014 0.000 0.951 196 T CB 0.772 69.635 68.868 -0.008 0.000 0.933 196 T HN 0.364 nan 8.240 nan 0.000 0.447 197 L N 2.097 123.325 121.223 0.009 0.000 2.350 197 L HA 0.573 4.917 4.340 0.007 0.000 0.260 197 L C -0.680 176.235 176.870 0.075 0.000 1.015 197 L CA -1.322 53.552 54.840 0.056 0.000 0.821 197 L CB 2.093 44.197 42.059 0.076 0.000 1.370 197 L HN 0.409 nan 8.230 nan 0.000 0.416 198 D N 1.636 122.089 120.400 0.088 0.000 2.277 198 D HA 0.504 5.149 4.640 0.007 0.000 0.249 198 D C -0.360 175.979 176.300 0.064 0.000 1.134 198 D CA 0.067 54.112 54.000 0.075 0.000 0.863 198 D CB 2.016 42.846 40.800 0.051 0.000 1.143 198 D HN 0.556 nan 8.370 nan 0.000 0.458 199 A N 2.778 125.606 122.820 0.014 0.000 2.317 199 A HA 0.544 4.869 4.320 0.007 0.000 0.327 199 A C -0.885 176.781 177.584 0.138 0.000 1.178 199 A CA -0.512 51.415 52.037 -0.184 0.000 0.817 199 A CB 0.848 19.476 19.000 -0.620 0.000 1.189 199 A HN 0.672 nan 8.150 nan 0.000 0.489 200 H N 0.562 119.612 119.070 -0.034 0.000 3.017 200 H HA 0.553 5.113 4.556 0.007 0.000 0.340 200 H C -2.218 173.139 175.328 0.048 0.000 1.014 200 H CA -0.485 55.612 56.048 0.082 0.000 1.341 200 H CB 1.505 31.267 29.762 0.001 0.000 1.739 200 H HN 0.391 nan 8.280 nan 0.000 0.506 201 V N 6.732 126.539 119.914 -0.178 0.000 2.385 201 V HA 0.535 4.659 4.120 0.007 0.000 0.277 201 V C 1.177 177.043 176.094 -0.379 0.000 1.012 201 V CA 0.255 62.364 62.300 -0.318 0.000 0.832 201 V CB 0.553 32.270 31.823 -0.178 0.000 1.028 201 V HN 1.272 nan 8.190 nan 0.000 0.436 202 G N 5.453 113.963 108.800 -0.483 0.000 2.622 202 G HA2 -0.394 3.570 3.960 0.007 0.000 0.307 202 G HA3 -0.394 3.570 3.960 0.007 0.000 0.307 202 G C 1.032 175.835 174.900 -0.160 0.000 1.226 202 G CA 1.047 45.979 45.100 -0.280 0.000 0.997 202 G HN 0.587 nan 8.290 nan 0.000 0.551 203 N N 0.670 119.321 118.700 -0.082 0.000 2.069 203 N HA -0.048 4.696 4.740 0.007 0.000 0.191 203 N C 1.424 176.919 175.510 -0.025 0.000 1.031 203 N CA 1.327 54.363 53.050 -0.024 0.000 0.852 203 N CB -0.369 38.089 38.487 -0.049 0.000 1.018 203 N HN 0.539 nan 8.380 nan 0.000 0.423 204 I N 2.276 122.762 120.570 -0.139 0.000 2.683 204 I HA -0.007 4.168 4.170 0.007 0.000 0.286 204 I C 0.724 176.820 176.117 -0.035 0.000 1.175 204 I CA 0.427 61.589 61.300 -0.229 0.000 1.429 204 I CB -0.691 36.947 38.000 -0.603 0.000 1.371 204 I HN 0.199 nan 8.210 nan 0.000 0.569 205 M N 7.596 127.241 119.600 0.075 0.000 2.433 205 M HA 0.674 5.159 4.480 0.007 0.000 0.290 205 M C -2.271 174.222 176.300 0.322 0.000 1.173 205 M CA -0.983 54.478 55.300 0.267 0.000 0.905 205 M CB 3.007 35.722 32.600 0.192 0.000 1.692 205 M HN 0.390 nan 8.290 nan 0.000 0.462 206 L N 3.063 124.537 121.223 0.419 0.000 2.441 206 L HA 0.530 4.874 4.340 0.007 0.000 0.270 206 L C -1.053 175.949 176.870 0.220 0.000 0.973 206 L CA 0.134 55.184 54.840 0.349 0.000 0.842 206 L CB 2.134 44.494 42.059 0.502 0.000 1.239 206 L HN 0.836 nan 8.230 nan 0.000 0.406 207 E N 4.632 124.924 120.200 0.153 0.000 2.338 207 E HA 0.201 4.555 4.350 0.007 0.000 0.272 207 E C -0.471 176.188 176.600 0.099 0.000 1.029 207 E CA -0.402 56.060 56.400 0.102 0.000 0.872 207 E CB 0.623 30.366 29.700 0.071 0.000 1.015 207 E HN 0.471 nan 8.360 nan 0.000 0.417 208 K N -0.031 120.416 120.400 0.078 0.000 3.244 208 K HA -0.206 4.118 4.320 0.007 0.000 0.270 208 K C -0.505 176.144 176.600 0.081 0.000 1.016 208 K CA 0.259 56.584 56.287 0.064 0.000 0.754 208 K CB -1.494 31.034 32.500 0.048 0.000 1.326 208 K HN 0.608 nan 8.250 nan 0.000 0.465 209 A N 1.214 124.097 122.820 0.106 0.000 2.351 209 A HA 0.331 4.655 4.320 0.007 0.000 0.257 209 A C 0.265 177.906 177.584 0.095 0.000 1.087 209 A CA -0.340 51.789 52.037 0.153 0.000 0.798 209 A CB 0.516 19.689 19.000 0.289 0.000 1.033 209 A HN 0.421 nan 8.150 nan 0.000 0.488 210 N N 0.224 118.977 118.700 0.089 0.000 2.442 210 N HA 0.316 5.060 4.740 0.007 0.000 0.265 210 N C -1.210 174.300 175.510 0.000 0.000 1.138 210 N CA 0.006 53.067 53.050 0.019 0.000 0.956 210 N CB 0.188 38.669 38.487 -0.010 0.000 1.067 210 N HN 0.512 nan 8.380 nan 0.000 0.474 211 C N 5.005 124.258 119.300 -0.078 0.000 2.340 211 C HA 0.503 4.967 4.460 0.007 0.000 0.323 211 C C 0.246 175.124 174.990 -0.186 0.000 1.260 211 C CA -1.050 57.865 59.018 -0.170 0.000 1.464 211 C CB -0.543 26.985 27.740 -0.354 0.000 2.156 211 C HN 0.614 nan 8.230 nan 0.000 0.476 212 I N 3.317 123.770 120.570 -0.196 0.000 2.321 212 I HA 0.310 4.485 4.170 0.007 0.000 0.291 212 I C -0.273 175.761 176.117 -0.139 0.000 0.998 212 I CA -0.295 60.923 61.300 -0.137 0.000 1.227 212 I CB 1.184 39.043 38.000 -0.236 0.000 1.368 212 I HN 0.318 nan 8.210 nan 0.000 0.466 213 V N 5.175 125.068 119.914 -0.035 0.000 2.368 213 V HA 0.228 4.352 4.120 0.007 0.000 0.266 213 V C -0.440 175.743 176.094 0.149 0.000 1.045 213 V CA -0.114 62.170 62.300 -0.027 0.000 0.899 213 V CB 1.074 32.880 31.823 -0.029 0.000 1.006 213 V HN 0.699 nan 8.190 nan 0.000 0.470 214 D N 2.868 123.306 120.400 0.065 0.000 2.575 214 D HA 0.262 4.906 4.640 0.007 0.000 0.250 214 D C 1.006 177.313 176.300 0.011 0.000 1.279 214 D CA 0.019 54.066 54.000 0.078 0.000 0.925 214 D CB 2.081 42.921 40.800 0.066 0.000 1.261 214 D HN 0.417 nan 8.370 nan 0.000 0.567 215 S N 1.704 117.363 115.700 -0.067 0.000 2.447 215 S HA -0.005 4.469 4.470 0.007 0.000 0.233 215 S C 1.898 176.430 174.600 -0.113 0.000 1.006 215 S CA 0.781 58.892 58.200 -0.148 0.000 0.957 215 S CB -0.059 62.865 63.200 -0.461 0.000 0.773 215 S HN 0.462 nan 8.310 nan 0.000 0.507 216 G N 0.611 109.371 108.800 -0.067 0.000 2.813 216 G HA2 0.201 4.165 3.960 0.007 0.000 0.209 216 G HA3 0.201 4.165 3.960 0.007 0.000 0.209 216 G C 0.276 175.165 174.900 -0.018 0.000 1.150 216 G CA 0.245 45.306 45.100 -0.065 0.000 0.785 216 G HN 0.508 nan 8.290 nan 0.000 0.535 217 T N 0.627 115.187 114.554 0.011 0.000 2.799 217 T HA 0.367 4.721 4.350 0.007 0.000 0.286 217 T C 1.252 175.982 174.700 0.049 0.000 0.973 217 T CA -0.012 62.111 62.100 0.038 0.000 1.035 217 T CB 1.651 70.544 68.868 0.042 0.000 0.932 217 T HN 0.155 nan 8.240 nan 0.000 0.469 218 S N 0.943 116.684 115.700 0.068 0.000 2.556 218 S HA 0.499 4.973 4.470 0.007 0.000 0.216 218 S C 0.753 175.422 174.600 0.116 0.000 0.970 218 S CA -0.599 57.657 58.200 0.093 0.000 0.912 218 S CB 0.175 63.434 63.200 0.097 0.000 0.790 218 S HN 0.797 nan 8.310 nan 0.000 0.504 219 A N 1.421 124.304 122.820 0.105 0.000 2.309 219 A HA 0.772 5.096 4.320 0.007 0.000 0.317 219 A C -0.326 177.307 177.584 0.082 0.000 1.134 219 A CA -0.894 51.212 52.037 0.114 0.000 0.866 219 A CB 0.604 19.672 19.000 0.114 0.000 1.329 219 A HN 0.311 nan 8.150 nan 0.000 0.477 220 I N 2.084 122.695 120.570 0.067 0.000 2.325 220 I HA 0.272 4.446 4.170 0.007 0.000 0.291 220 I C 0.813 176.946 176.117 0.027 0.000 1.019 220 I CA 0.255 61.556 61.300 0.003 0.000 1.302 220 I CB 0.346 38.273 38.000 -0.120 0.000 1.401 220 I HN 0.756 nan 8.210 nan 0.000 0.485 221 T N 4.140 118.708 114.554 0.023 0.000 2.907 221 T HA 0.767 5.121 4.350 0.007 0.000 0.284 221 T C -0.301 174.363 174.700 -0.062 0.000 1.004 221 T CA -0.576 61.534 62.100 0.016 0.000 1.063 221 T CB 2.034 70.931 68.868 0.048 0.000 0.992 221 T HN 0.268 nan 8.240 nan 0.000 0.483 222 V N 3.526 123.369 119.914 -0.118 0.000 2.888 222 V HA 0.488 4.613 4.120 0.007 0.000 0.309 222 V C -2.598 173.332 176.094 -0.272 0.000 1.114 222 V CA -2.339 59.766 62.300 -0.325 0.000 0.940 222 V CB 2.378 34.202 31.823 0.002 0.000 1.021 222 V HN 0.800 nan 8.190 nan 0.000 0.426 223 P HA 0.125 nan 4.420 nan 0.000 0.268 223 P C 1.067 178.366 177.300 -0.001 0.000 1.204 223 P CA 0.118 63.131 63.100 -0.145 0.000 0.768 223 P CB 0.550 32.175 31.700 -0.126 0.000 0.842 224 T N -1.471 113.087 114.554 0.007 0.000 2.833 224 T HA -0.185 4.170 4.350 0.007 0.000 0.269 224 T C 1.096 175.826 174.700 0.051 0.000 1.054 224 T CA 1.401 63.518 62.100 0.028 0.000 1.135 224 T CB -0.736 68.138 68.868 0.010 0.000 0.869 224 T HN 0.222 nan 8.240 nan 0.000 0.466 225 D N 0.286 120.725 120.400 0.064 0.000 2.144 225 D HA 0.022 4.667 4.640 0.007 0.000 0.199 225 D C 1.567 177.906 176.300 0.065 0.000 0.984 225 D CA 0.603 54.636 54.000 0.056 0.000 0.834 225 D CB -0.529 40.306 40.800 0.058 0.000 0.955 225 D HN 0.412 nan 8.370 nan 0.000 0.465 226 F N 0.787 120.733 119.950 -0.006 0.000 2.075 226 F HA -0.167 4.365 4.527 0.008 0.000 0.297 226 F C 2.236 178.026 175.800 -0.016 0.000 1.113 226 F CA 0.835 58.845 58.000 0.016 0.000 1.218 226 F CB -0.304 38.727 39.000 0.051 0.000 0.984 226 F HN -0.101 nan 8.300 nan 0.000 0.472 227 L N 0.801 122.137 121.223 0.188 0.000 1.989 227 L HA -0.294 4.051 4.340 0.007 0.000 0.211 227 L C 2.135 178.984 176.870 -0.035 0.000 1.071 227 L CA 1.918 56.791 54.840 0.056 0.000 0.749 227 L CB -1.136 40.935 42.059 0.020 0.000 0.890 227 L HN 0.074 nan 8.230 nan 0.000 0.431 228 N N 0.054 118.745 118.700 -0.015 0.000 2.036 228 N HA -0.235 4.509 4.740 0.007 0.000 0.195 228 N C 1.823 177.295 175.510 -0.064 0.000 1.037 228 N CA 1.817 54.850 53.050 -0.028 0.000 0.855 228 N CB -0.315 38.167 38.487 -0.008 0.000 1.033 228 N HN 0.400 nan 8.380 nan 0.000 0.423 229 K N 0.798 121.141 120.400 -0.095 0.000 2.032 229 K HA -0.089 4.235 4.320 0.007 0.000 0.209 229 K C 2.094 178.599 176.600 -0.158 0.000 1.048 229 K CA 1.525 57.728 56.287 -0.139 0.000 0.927 229 K CB -0.207 32.169 32.500 -0.207 0.000 0.712 229 K HN 0.372 nan 8.250 nan 0.000 0.441 230 M N -0.459 119.031 119.600 -0.183 0.000 2.619 230 M HA 0.036 4.520 4.480 0.007 0.000 0.251 230 M C 0.997 177.211 176.300 -0.143 0.000 1.106 230 M CA 1.415 56.603 55.300 -0.187 0.000 1.086 230 M CB 0.133 32.609 32.600 -0.207 0.000 1.465 230 M HN -0.005 nan 8.290 nan 0.000 0.506 231 L N 0.265 121.415 121.223 -0.122 0.000 2.585 231 L HA 0.249 4.593 4.340 0.007 0.000 0.226 231 L C 0.517 177.352 176.870 -0.058 0.000 1.113 231 L CA -0.188 54.590 54.840 -0.104 0.000 0.876 231 L CB -0.056 41.918 42.059 -0.141 0.000 1.072 231 L HN 0.380 nan 8.230 nan 0.000 0.468 232 Q N 1.475 121.240 119.800 -0.057 0.000 2.263 232 Q HA -0.032 4.313 4.340 0.007 0.000 0.289 232 Q C 0.096 176.076 176.000 -0.033 0.000 1.061 232 Q CA 0.248 56.028 55.803 -0.038 0.000 0.927 232 Q CB 0.235 28.946 28.738 -0.044 0.000 1.154 232 Q HN 0.221 nan 8.270 nan 0.000 0.378 233 N N 1.840 120.529 118.700 -0.018 0.000 2.776 233 N HA -0.210 4.534 4.740 0.007 0.000 0.250 233 N C -0.309 175.194 175.510 -0.012 0.000 1.112 233 N CA 0.736 53.778 53.050 -0.014 0.000 0.733 233 N CB -1.207 37.269 38.487 -0.019 0.000 1.097 233 N HN 0.603 nan 8.380 nan 0.000 0.558 234 L N 0.165 121.384 121.223 -0.007 0.000 2.640 234 L HA 0.088 4.433 4.340 0.007 0.000 0.230 234 L C -0.128 176.750 176.870 0.014 0.000 1.123 234 L CA -0.043 54.796 54.840 -0.001 0.000 0.900 234 L CB -0.010 42.045 42.059 -0.007 0.000 1.146 234 L HN 0.015 nan 8.230 nan 0.000 0.484 235 D N 0.373 120.783 120.400 0.017 0.000 2.716 235 D HA -0.129 4.516 4.640 0.007 0.000 0.239 235 D C -0.345 175.979 176.300 0.040 0.000 1.125 235 D CA 0.382 54.396 54.000 0.024 0.000 0.681 235 D CB -1.527 39.284 40.800 0.017 0.000 1.070 235 D HN 0.018 nan 8.370 nan 0.000 0.432 236 V N 0.350 120.298 119.914 0.056 0.000 2.715 236 V HA 0.621 4.745 4.120 0.007 0.000 0.310 236 V C 0.703 176.864 176.094 0.111 0.000 1.054 236 V CA -0.787 61.571 62.300 0.095 0.000 0.928 236 V CB 2.346 34.234 31.823 0.108 0.000 1.007 236 V HN 0.091 nan 8.190 nan 0.000 0.437 237 I N 3.280 123.924 120.570 0.123 0.000 2.465 237 I HA 0.441 4.616 4.170 0.007 0.000 0.291 237 I C -0.352 175.812 176.117 0.078 0.000 1.014 237 I CA -0.659 60.691 61.300 0.084 0.000 1.093 237 I CB 1.935 39.961 38.000 0.043 0.000 1.267 237 I HN 0.488 nan 8.210 nan 0.000 0.431 238 K N 6.632 127.041 120.400 0.013 0.000 2.248 238 K HA 0.417 4.742 4.320 0.007 0.000 0.281 238 K C -0.642 175.859 176.600 -0.165 0.000 1.054 238 K CA -0.509 55.669 56.287 -0.183 0.000 0.903 238 K CB 1.276 33.656 32.500 -0.199 0.000 1.077 238 K HN 0.414 nan 8.250 nan 0.000 0.474 239 V N 5.210 125.034 119.914 -0.150 0.000 2.521 239 V HA 0.345 4.470 4.120 0.007 0.000 0.286 239 V C -2.353 173.662 176.094 -0.132 0.000 1.034 239 V CA -1.660 60.600 62.300 -0.067 0.000 1.045 239 V CB 0.091 31.944 31.823 0.049 0.000 0.974 239 V HN 0.789 nan 8.190 nan 0.000 0.480 240 P HA 0.197 nan 4.420 nan 0.000 0.260 240 P C -0.171 177.025 177.300 -0.173 0.000 1.185 240 P CA 0.509 63.408 63.100 -0.336 0.000 0.763 240 P CB -0.283 31.293 31.700 -0.207 0.000 0.776 241 F N -0.029 119.881 119.950 -0.068 0.000 2.988 241 F HA -0.233 4.298 4.527 0.007 0.000 0.287 241 F C 0.101 175.843 175.800 -0.097 0.000 0.781 241 F CA 0.269 58.227 58.000 -0.069 0.000 1.221 241 F CB -1.944 37.031 39.000 -0.041 0.000 1.392 241 F HN 0.234 nan 8.300 nan 0.000 0.425 242 L N 0.862 122.052 121.223 -0.056 0.000 2.445 242 L HA 0.453 4.798 4.340 0.007 0.000 0.262 242 L C -2.024 174.587 176.870 -0.431 0.000 0.974 242 L CA -1.841 52.887 54.840 -0.187 0.000 0.822 242 L CB 2.371 44.417 42.059 -0.021 0.000 1.339 242 L HN -0.409 nan 8.230 nan 0.000 0.409 243 P HA 0.083 nan 4.420 nan 0.000 0.249 243 P C -0.934 175.924 177.300 -0.737 0.000 1.686 243 P CA 0.534 63.281 63.100 -0.589 0.000 0.873 243 P CB -0.787 30.633 31.700 -0.467 0.000 1.828 244 F N 0.211 119.995 119.950 -0.277 0.000 2.540 244 F HA 0.457 4.988 4.527 0.007 0.000 0.317 244 F C 0.050 175.603 175.800 -0.413 0.000 1.104 244 F CA -1.214 56.672 58.000 -0.189 0.000 0.913 244 F CB 1.854 40.807 39.000 -0.078 0.000 1.170 244 F HN -0.133 nan 8.300 nan 0.000 0.450 245 Y N 1.808 122.251 120.300 0.238 0.000 2.361 245 Y HA 0.638 5.192 4.550 0.007 0.000 0.337 245 Y C -0.638 175.330 175.900 0.114 0.000 0.965 245 Y CA -1.215 56.965 58.100 0.134 0.000 1.091 245 Y CB 1.991 40.513 38.460 0.102 0.000 1.182 245 Y HN 0.220 nan 8.280 nan 0.000 0.450 246 V N 2.449 122.484 119.914 0.201 0.000 2.581 246 V HA 0.764 4.889 4.120 0.007 0.000 0.303 246 V C -0.219 175.936 176.094 0.101 0.000 1.041 246 V CA -0.474 61.895 62.300 0.114 0.000 0.907 246 V CB 1.985 33.844 31.823 0.060 0.000 0.994 246 V HN 0.861 nan 8.190 nan 0.000 0.442 247 T N 3.801 118.396 114.554 0.068 0.000 2.853 247 T HA 0.531 4.886 4.350 0.007 0.000 0.311 247 T C -1.125 173.586 174.700 0.017 0.000 1.307 247 T CA -0.551 61.579 62.100 0.050 0.000 1.019 247 T CB 1.221 70.128 68.868 0.065 0.000 1.264 247 T HN 0.457 nan 8.240 nan 0.000 0.497 248 L N 2.846 124.076 121.223 0.012 0.000 2.456 248 L HA 0.190 4.534 4.340 0.007 0.000 0.272 248 L C 1.785 178.646 176.870 -0.015 0.000 1.189 248 L CA -0.677 54.163 54.840 -0.000 0.000 0.846 248 L CB 0.500 42.561 42.059 0.004 0.000 1.111 248 L HN 0.880 nan 8.230 nan 0.000 0.475 249 c N 0.963 119.545 118.600 -0.029 0.000 2.419 249 c HA -0.105 4.469 4.570 0.007 0.000 0.281 249 c C 2.015 176.085 174.090 -0.034 0.000 1.336 249 c CA 0.792 57.086 56.329 -0.059 0.000 1.770 249 c CB -1.445 41.040 42.510 -0.042 0.000 1.929 249 c HN 0.983 nan 8.230 nan 0.000 0.509 250 N N 0.817 119.509 118.700 -0.013 0.000 2.270 250 N HA -0.036 4.708 4.740 0.007 0.000 0.198 250 N C 0.028 175.532 175.510 -0.010 0.000 1.117 250 N CA 0.037 53.081 53.050 -0.011 0.000 0.845 250 N CB -1.060 37.425 38.487 -0.003 0.000 0.980 250 N HN 0.312 nan 8.380 nan 0.000 0.486 251 N N 1.626 120.322 118.700 -0.008 0.000 2.381 251 N HA -0.117 4.627 4.740 0.007 0.000 0.288 251 N C 0.676 176.185 175.510 -0.002 0.000 1.346 251 N CA 0.348 53.398 53.050 0.000 0.000 0.970 251 N CB 0.145 38.639 38.487 0.011 0.000 1.351 251 N HN 0.396 nan 8.380 nan 0.000 0.488 252 S N 2.639 118.337 115.700 -0.002 0.000 2.603 252 S HA -0.000 4.474 4.470 0.007 0.000 0.229 252 S C 0.966 175.566 174.600 -0.000 0.000 0.972 252 S CA 0.532 58.730 58.200 -0.003 0.000 0.935 252 S CB -0.035 63.163 63.200 -0.004 0.000 0.769 252 S HN 0.572 nan 8.310 nan 0.000 0.536 253 K N 0.514 120.916 120.400 0.003 0.000 2.404 253 K HA 0.324 4.649 4.320 0.007 0.000 0.194 253 K C -0.040 176.565 176.600 0.008 0.000 1.023 253 K CA -0.164 56.124 56.287 0.001 0.000 1.094 253 K CB 0.010 32.508 32.500 -0.002 0.000 0.841 253 K HN 0.388 nan 8.250 nan 0.000 0.523 254 L N 3.983 125.222 121.223 0.026 0.000 2.499 254 L HA 0.072 4.416 4.340 0.007 0.000 0.273 254 L C -1.894 175.017 176.870 0.068 0.000 1.195 254 L CA -1.487 53.395 54.840 0.069 0.000 0.882 254 L CB -0.194 41.922 42.059 0.095 0.000 1.133 254 L HN -0.011 nan 8.230 nan 0.000 0.483 255 P HA 0.255 nan 4.420 nan 0.000 0.281 255 P C -0.788 176.554 177.300 0.070 0.000 1.264 255 P CA -0.556 62.540 63.100 -0.007 0.000 0.824 255 P CB 1.236 32.856 31.700 -0.133 0.000 1.092 256 T N 1.340 115.911 114.554 0.028 0.000 2.829 256 T HA 0.443 4.798 4.350 0.007 0.000 0.282 256 T C -0.142 174.576 174.700 0.031 0.000 0.990 256 T CA 0.005 62.190 62.100 0.142 0.000 1.028 256 T CB -0.088 68.854 68.868 0.123 0.000 0.951 256 T HN 0.105 nan 8.240 nan 0.000 0.460 257 F N 2.075 122.107 119.950 0.136 0.000 2.389 257 F HA 0.342 4.874 4.527 0.008 0.000 0.337 257 F C 1.220 176.920 175.800 -0.166 0.000 1.112 257 F CA -0.294 57.670 58.000 -0.061 0.000 1.192 257 F CB 0.794 39.812 39.000 0.030 0.000 1.185 257 F HN 0.439 nan 8.300 nan 0.000 0.552 258 E N 2.715 122.772 120.200 -0.238 0.000 2.241 258 E HA 0.344 4.698 4.350 0.007 0.000 0.263 258 E C -1.602 174.739 176.600 -0.432 0.000 0.882 258 E CA -0.630 55.675 56.400 -0.159 0.000 0.769 258 E CB 1.499 31.228 29.700 0.049 0.000 1.185 258 E HN 0.302 nan 8.360 nan 0.000 0.415 259 F N 1.500 121.540 119.950 0.151 0.000 2.449 259 F HA 0.358 4.889 4.527 0.008 0.000 0.342 259 F C 0.426 176.257 175.800 0.051 0.000 1.127 259 F CA -0.667 57.383 58.000 0.084 0.000 0.975 259 F CB 1.941 41.006 39.000 0.108 0.000 1.146 259 F HN 0.154 nan 8.300 nan 0.000 0.444 260 T N -0.782 113.863 114.554 0.151 0.000 2.876 260 T HA 0.800 5.155 4.350 0.007 0.000 0.289 260 T C -0.381 174.346 174.700 0.045 0.000 1.014 260 T CA -0.762 61.352 62.100 0.022 0.000 0.986 260 T CB 1.747 70.605 68.868 -0.017 0.000 1.021 260 T HN 0.616 nan 8.240 nan 0.000 0.458 261 S N 1.206 116.910 115.700 0.007 0.000 2.745 261 S HA 0.449 4.923 4.470 0.007 0.000 0.306 261 S C 1.185 175.782 174.600 -0.005 0.000 1.137 261 S CA -0.608 57.608 58.200 0.026 0.000 0.900 261 S CB 1.467 64.709 63.200 0.070 0.000 1.176 261 S HN 0.883 nan 8.310 nan 0.000 0.520 262 E N 1.564 121.768 120.200 0.006 0.000 2.070 262 E HA -0.275 4.079 4.350 0.007 0.000 0.197 262 E C 1.156 177.754 176.600 -0.003 0.000 1.004 262 E CA 1.684 58.085 56.400 0.001 0.000 0.805 262 E CB -0.765 28.941 29.700 0.009 0.000 0.744 262 E HN 0.660 nan 8.360 nan 0.000 0.451 263 N N 1.233 119.940 118.700 0.013 0.000 2.270 263 N HA 0.015 4.759 4.740 0.007 0.000 0.181 263 N C 0.912 176.410 175.510 -0.020 0.000 1.016 263 N CA 1.248 54.311 53.050 0.021 0.000 0.870 263 N CB 0.350 38.877 38.487 0.067 0.000 0.979 263 N HN 0.272 nan 8.380 nan 0.000 0.431 264 G N -0.185 108.560 108.800 -0.092 0.000 2.684 264 G HA2 0.502 4.466 3.960 0.007 0.000 0.290 264 G HA3 0.502 4.466 3.960 0.007 0.000 0.290 264 G C -1.728 172.836 174.900 -0.561 0.000 1.425 264 G CA -0.568 44.350 45.100 -0.302 0.000 0.822 264 G HN 0.044 nan 8.290 nan 0.000 0.482 265 K N 0.023 119.957 120.400 -0.777 0.000 2.541 265 K HA 0.632 4.956 4.320 0.007 0.000 0.250 265 K C -1.865 174.304 176.600 -0.718 0.000 0.950 265 K CA -0.788 55.135 56.287 -0.606 0.000 0.805 265 K CB 1.438 33.809 32.500 -0.215 0.000 1.166 265 K HN 0.487 nan 8.250 nan 0.000 0.430 266 Y N 1.237 121.593 120.300 0.094 0.000 2.376 266 Y HA 0.401 4.955 4.550 0.008 0.000 0.340 266 Y C 0.024 176.106 175.900 0.303 0.000 0.965 266 Y CA -0.913 57.229 58.100 0.071 0.000 1.078 266 Y CB 2.228 40.608 38.460 -0.133 0.000 1.193 266 Y HN 0.580 nan 8.280 nan 0.000 0.452 267 T N 0.580 115.435 114.554 0.502 0.000 2.887 267 T HA 0.732 5.086 4.350 0.007 0.000 0.288 267 T C -1.434 173.558 174.700 0.486 0.000 1.021 267 T CA -0.797 61.562 62.100 0.432 0.000 1.000 267 T CB 1.915 70.954 68.868 0.284 0.000 1.034 267 T HN 0.489 nan 8.240 nan 0.000 0.467 268 L N 2.013 123.546 121.223 0.516 0.000 2.415 268 L HA 0.577 4.921 4.340 0.007 0.000 0.268 268 L C -0.667 176.574 176.870 0.619 0.000 0.984 268 L CA -0.404 54.742 54.840 0.509 0.000 0.853 268 L CB 1.432 43.824 42.059 0.555 0.000 1.215 268 L HN 0.724 nan 8.230 nan 0.000 0.419 269 E N 5.179 125.697 120.200 0.529 0.000 2.349 269 E HA 0.308 4.662 4.350 0.007 0.000 0.262 269 E C -1.777 174.889 176.600 0.111 0.000 1.088 269 E CA -1.486 55.125 56.400 0.352 0.000 0.899 269 E CB 0.406 30.258 29.700 0.252 0.000 1.044 269 E HN 0.348 nan 8.360 nan 0.000 0.420 270 P HA -0.304 nan 4.420 nan 0.000 0.218 270 P C 0.948 177.871 177.300 -0.628 0.000 1.154 270 P CA 1.739 64.388 63.100 -0.752 0.000 0.872 270 P CB 0.095 31.608 31.700 -0.313 0.000 0.790 271 E N -1.339 118.643 120.200 -0.365 0.000 2.333 271 E HA -0.217 4.138 4.350 0.007 0.000 0.198 271 E C 1.148 177.514 176.600 -0.391 0.000 1.007 271 E CA 1.159 57.338 56.400 -0.369 0.000 0.845 271 E CB -0.844 28.610 29.700 -0.410 0.000 0.766 271 E HN 0.372 nan 8.360 nan 0.000 0.507 272 Y N -0.170 120.073 120.300 -0.094 0.000 2.503 272 Y HA 0.003 4.558 4.550 0.007 0.000 0.278 272 Y C 1.384 177.355 175.900 0.118 0.000 1.111 272 Y CA 0.692 58.808 58.100 0.025 0.000 1.270 272 Y CB 0.162 38.666 38.460 0.073 0.000 1.063 272 Y HN 0.231 nan 8.280 nan 0.000 0.548 273 Y N -1.802 118.650 120.300 0.255 0.000 2.636 273 Y HA 0.540 5.095 4.550 0.007 0.000 0.260 273 Y C -0.567 175.418 175.900 0.141 0.000 1.177 273 Y CA -0.799 57.429 58.100 0.213 0.000 1.209 273 Y CB -0.419 38.204 38.460 0.272 0.000 1.166 273 Y HN -0.206 nan 8.280 nan 0.000 0.531 274 L N 2.330 123.589 121.223 0.061 0.000 2.307 274 L HA 0.416 4.761 4.340 0.007 0.000 0.282 274 L C -0.480 176.375 176.870 -0.024 0.000 1.051 274 L CA -0.696 54.135 54.840 -0.015 0.000 0.804 274 L CB 1.815 43.734 42.059 -0.232 0.000 1.197 274 L HN 0.209 nan 8.230 nan 0.000 0.431 275 Q N 2.596 122.391 119.800 -0.008 0.000 2.314 275 Q HA 0.293 4.637 4.340 0.007 0.000 0.259 275 Q C -0.940 175.007 176.000 -0.088 0.000 0.951 275 Q CA -0.521 55.288 55.803 0.011 0.000 0.909 275 Q CB 1.304 30.074 28.738 0.054 0.000 1.236 275 Q HN 0.435 nan 8.270 nan 0.000 0.444 276 H N 3.953 123.015 119.070 -0.013 0.000 2.800 276 H HA 0.094 4.655 4.556 0.007 0.000 0.291 276 H C 0.682 175.986 175.328 -0.041 0.000 1.076 276 H CA 0.173 56.203 56.048 -0.030 0.000 1.452 276 H CB 0.902 30.635 29.762 -0.048 0.000 1.461 276 H HN 0.671 nan 8.280 nan 0.000 0.488 277 I N 1.193 121.783 120.570 0.033 0.000 2.480 277 I HA -0.070 4.104 4.170 0.007 0.000 0.251 277 I C 1.074 177.196 176.117 0.008 0.000 1.124 277 I CA 0.930 62.231 61.300 0.001 0.000 1.444 277 I CB 0.405 38.391 38.000 -0.023 0.000 1.098 277 I HN 0.531 nan 8.210 nan 0.000 0.428 278 E N 0.481 120.699 120.200 0.030 0.000 2.378 278 E HA 0.083 4.437 4.350 0.007 0.000 0.283 278 E C -1.402 175.222 176.600 0.041 0.000 0.979 278 E CA -0.274 56.137 56.400 0.018 0.000 0.795 278 E CB 1.620 31.320 29.700 -0.000 0.000 1.221 278 E HN -0.006 nan 8.360 nan 0.000 0.428 279 D N 1.895 122.308 120.400 0.021 0.000 2.431 279 D HA 0.128 4.772 4.640 0.007 0.000 0.213 279 D C 0.389 176.693 176.300 0.007 0.000 1.130 279 D CA 0.102 54.117 54.000 0.025 0.000 0.834 279 D CB 0.928 41.719 40.800 -0.014 0.000 0.985 279 D HN 0.186 nan 8.370 nan 0.000 0.504 280 V N 2.229 122.144 119.914 0.002 0.000 2.456 280 V HA 0.060 4.184 4.120 0.007 0.000 0.247 280 V C 1.515 177.611 176.094 0.003 0.000 1.056 280 V CA -0.141 62.158 62.300 -0.002 0.000 1.203 280 V CB -0.851 30.970 31.823 -0.004 0.000 1.185 280 V HN 0.064 nan 8.190 nan 0.000 0.477 281 G N 6.444 115.246 108.800 0.003 0.000 2.287 281 G HA2 0.166 4.130 3.960 0.007 0.000 0.235 281 G HA3 0.166 4.130 3.960 0.007 0.000 0.235 281 G C -0.387 174.515 174.900 0.005 0.000 1.258 281 G CA -0.491 44.613 45.100 0.007 0.000 0.884 281 G HN 0.684 nan 8.290 nan 0.000 0.518 282 P HA 0.175 nan 4.420 nan 0.000 0.245 282 P C 0.888 178.199 177.300 0.017 0.000 1.212 282 P CA 0.829 63.934 63.100 0.009 0.000 0.774 282 P CB -0.005 31.698 31.700 0.005 0.000 0.999 283 G N 0.235 109.047 108.800 0.020 0.000 2.716 283 G HA2 -0.156 3.808 3.960 0.007 0.000 0.686 283 G HA3 -0.156 3.808 3.960 0.007 0.000 0.686 283 G C -1.223 173.685 174.900 0.013 0.000 1.337 283 G CA -0.827 44.292 45.100 0.033 0.000 0.829 283 G HN 0.260 nan 8.290 nan 0.000 0.599 284 L N 0.499 121.728 121.223 0.010 0.000 2.307 284 L HA 0.649 4.993 4.340 0.007 0.000 0.284 284 L C 0.377 177.228 176.870 -0.032 0.000 1.023 284 L CA -0.779 54.056 54.840 -0.008 0.000 0.810 284 L CB 1.700 43.756 42.059 -0.006 0.000 1.231 284 L HN 0.796 nan 8.230 nan 0.000 0.423 285 c N 3.347 121.919 118.600 -0.048 0.000 2.889 285 c HA 0.654 5.228 4.570 0.007 0.000 0.307 285 c C -0.031 174.053 174.090 -0.009 0.000 1.251 285 c CA -0.773 55.505 56.329 -0.085 0.000 1.593 285 c CB 2.328 44.728 42.510 -0.183 0.000 2.104 285 c HN 0.715 nan 8.230 nan 0.000 0.476 286 M N 1.964 121.571 119.600 0.011 0.000 2.528 286 M HA 0.474 4.958 4.480 0.007 0.000 0.321 286 M C -1.208 175.191 176.300 0.166 0.000 1.153 286 M CA -0.707 54.654 55.300 0.102 0.000 0.951 286 M CB 1.441 34.090 32.600 0.082 0.000 1.705 286 M HN 0.268 nan 8.290 nan 0.000 0.451 287 L N 1.977 123.356 121.223 0.260 0.000 2.319 287 L HA 0.205 4.549 4.340 0.007 0.000 0.280 287 L C 0.524 177.576 176.870 0.304 0.000 1.099 287 L CA 0.462 55.488 54.840 0.310 0.000 0.828 287 L CB 0.094 42.305 42.059 0.253 0.000 1.150 287 L HN 0.657 nan 8.230 nan 0.000 0.442 288 N N 4.338 123.222 118.700 0.307 0.000 3.259 288 N HA 0.333 5.077 4.740 0.007 0.000 0.308 288 N C -1.014 174.617 175.510 0.202 0.000 1.334 288 N CA -0.030 53.176 53.050 0.259 0.000 1.202 288 N CB -0.033 38.610 38.487 0.259 0.000 1.485 288 N HN 0.450 nan 8.380 nan 0.000 0.549 289 I N 1.811 122.492 120.570 0.185 0.000 2.548 289 I HA 0.338 4.512 4.170 0.007 0.000 0.287 289 I C -0.812 175.387 176.117 0.136 0.000 1.103 289 I CA -0.635 60.734 61.300 0.115 0.000 1.049 289 I CB 2.040 40.065 38.000 0.041 0.000 1.232 289 I HN 0.018 nan 8.210 nan 0.000 0.429 290 I N 4.596 125.227 120.570 0.101 0.000 2.404 290 I HA 0.462 4.637 4.170 0.007 0.000 0.293 290 I C 0.757 176.903 176.117 0.049 0.000 0.992 290 I CA -0.577 60.773 61.300 0.084 0.000 1.149 290 I CB 1.944 39.975 38.000 0.052 0.000 1.315 290 I HN 0.611 nan 8.210 nan 0.000 0.446 291 G N 6.009 114.840 108.800 0.052 0.000 2.380 291 G HA2 0.498 4.462 3.960 0.007 0.000 0.262 291 G HA3 0.498 4.462 3.960 0.007 0.000 0.262 291 G C -1.086 173.799 174.900 -0.024 0.000 1.243 291 G CA -0.025 45.084 45.100 0.016 0.000 0.865 291 G HN 0.389 nan 8.290 nan 0.000 0.513 292 L N 1.998 123.189 121.223 -0.053 0.000 2.639 292 L HA 0.397 4.742 4.340 0.007 0.000 0.264 292 L C -1.686 175.098 176.870 -0.143 0.000 0.948 292 L CA -0.930 53.841 54.840 -0.116 0.000 0.912 292 L CB 2.169 44.175 42.059 -0.088 0.000 1.294 292 L HN 0.409 nan 8.230 nan 0.000 0.412 293 D N 5.118 125.391 120.400 -0.211 0.000 2.329 293 D HA 0.400 5.045 4.640 0.007 0.000 0.232 293 D C -0.619 175.518 176.300 -0.273 0.000 1.088 293 D CA 0.328 54.239 54.000 -0.148 0.000 0.835 293 D CB 1.041 41.789 40.800 -0.086 0.000 1.078 293 D HN 0.227 nan 8.370 nan 0.000 0.495 294 F N 1.499 121.418 119.950 -0.053 0.000 2.450 294 F HA 0.275 4.807 4.527 0.007 0.000 0.328 294 F C -1.006 174.781 175.800 -0.022 0.000 1.068 294 F CA -1.996 55.980 58.000 -0.041 0.000 1.007 294 F CB 0.832 39.798 39.000 -0.056 0.000 1.251 294 F HN 0.164 nan 8.300 nan 0.000 0.492 295 P HA -0.125 nan 4.420 nan 0.000 0.218 295 P C -0.335 177.025 177.300 0.101 0.000 1.146 295 P CA 1.073 64.235 63.100 0.104 0.000 0.813 295 P CB 0.181 31.938 31.700 0.095 0.000 0.778 296 V N -1.629 118.362 119.914 0.129 0.000 2.604 296 V HA 0.524 4.649 4.120 0.007 0.000 0.305 296 V C -2.812 173.347 176.094 0.109 0.000 1.043 296 V CA -3.020 59.339 62.300 0.097 0.000 0.888 296 V CB 1.945 33.813 31.823 0.074 0.000 0.995 296 V HN -0.217 nan 8.190 nan 0.000 0.429 297 P HA 0.225 nan 4.420 nan 0.000 0.260 297 P C -0.756 176.580 177.300 0.061 0.000 1.185 297 P CA 0.728 63.876 63.100 0.079 0.000 0.763 297 P CB 0.179 31.944 31.700 0.108 0.000 0.776 298 T N 3.428 117.979 114.554 -0.006 0.000 2.909 298 T HA 0.592 4.946 4.350 0.007 0.000 0.299 298 T C -0.820 173.776 174.700 -0.174 0.000 1.073 298 T CA -0.245 61.819 62.100 -0.059 0.000 0.999 298 T CB 0.842 69.541 68.868 -0.281 0.000 1.098 298 T HN 0.008 nan 8.240 nan 0.000 0.477 299 F N 1.265 121.129 119.950 -0.143 0.000 2.508 299 F HA 0.608 5.139 4.527 0.007 0.000 0.325 299 F C 0.099 175.767 175.800 -0.221 0.000 1.090 299 F CA -1.085 56.827 58.000 -0.147 0.000 0.945 299 F CB 1.420 40.315 39.000 -0.174 0.000 1.156 299 F HN 0.293 nan 8.300 nan 0.000 0.463 300 I N 4.913 125.470 120.570 -0.022 0.000 2.307 300 I HA 0.208 4.382 4.170 0.007 0.000 0.287 300 I C -0.645 175.401 176.117 -0.118 0.000 1.054 300 I CA -0.391 60.855 61.300 -0.089 0.000 1.218 300 I CB 0.772 38.748 38.000 -0.041 0.000 1.398 300 I HN 0.392 nan 8.210 nan 0.000 0.475 301 L N 6.980 128.047 121.223 -0.260 0.000 2.404 301 L HA 0.278 4.622 4.340 0.007 0.000 0.277 301 L C 1.129 177.904 176.870 -0.158 0.000 1.184 301 L CA -0.216 54.402 54.840 -0.371 0.000 1.013 301 L CB -0.373 41.124 42.059 -0.937 0.000 1.318 301 L HN 0.672 nan 8.230 nan 0.000 0.435 302 G N 0.633 109.416 108.800 -0.028 0.000 2.630 302 G HA2 0.076 4.041 3.960 0.007 0.000 0.223 302 G HA3 0.076 4.041 3.960 0.007 0.000 0.223 302 G C 0.475 175.434 174.900 0.099 0.000 1.434 302 G CA -0.214 44.907 45.100 0.035 0.000 1.057 302 G HN 0.452 nan 8.290 nan 0.000 0.570 303 D N 0.708 121.172 120.400 0.106 0.000 2.133 303 D HA -0.117 4.528 4.640 0.007 0.000 0.192 303 D C -0.075 176.307 176.300 0.137 0.000 1.001 303 D CA 1.616 55.695 54.000 0.132 0.000 0.844 303 D CB -1.364 39.532 40.800 0.159 0.000 0.944 303 D HN 0.131 nan 8.370 nan 0.000 0.447 304 P HA -0.133 nan 4.420 nan 0.000 0.215 304 P C 1.557 178.968 177.300 0.186 0.000 1.153 304 P CA 0.783 64.003 63.100 0.201 0.000 0.853 304 P CB -0.173 31.674 31.700 0.246 0.000 0.788 305 F N -0.394 119.576 119.950 0.033 0.000 2.146 305 F HA -0.087 4.444 4.527 0.007 0.000 0.298 305 F C 2.145 177.958 175.800 0.022 0.000 1.096 305 F CA 1.517 59.530 58.000 0.022 0.000 1.275 305 F CB -0.645 38.321 39.000 -0.058 0.000 1.008 305 F HN -0.248 nan 8.300 nan 0.000 0.480 306 M N -0.455 119.291 119.600 0.244 0.000 2.296 306 M HA -0.127 4.357 4.480 0.007 0.000 0.265 306 M C 2.172 178.462 176.300 -0.017 0.000 1.064 306 M CA 1.221 56.597 55.300 0.126 0.000 1.109 306 M CB -0.337 32.322 32.600 0.099 0.000 1.396 306 M HN 0.030 nan 8.290 nan 0.000 0.430 307 R N 0.187 120.666 120.500 -0.035 0.000 2.115 307 R HA -0.130 4.215 4.340 0.007 0.000 0.230 307 R C 2.220 178.443 176.300 -0.129 0.000 1.111 307 R CA 1.144 57.202 56.100 -0.069 0.000 0.976 307 R CB -0.107 30.205 30.300 0.020 0.000 0.870 307 R HN 0.340 nan 8.270 nan 0.000 0.445 308 K N -0.599 119.605 120.400 -0.328 0.000 2.202 308 K HA 0.004 4.329 4.320 0.007 0.000 0.201 308 K C -0.320 175.890 176.600 -0.650 0.000 1.051 308 K CA 0.554 56.450 56.287 -0.651 0.000 0.977 308 K CB 0.410 32.063 32.500 -1.412 0.000 0.792 308 K HN -0.004 nan 8.250 nan 0.000 0.469 309 Y N 0.359 120.427 120.300 -0.386 0.000 2.331 309 Y HA 0.215 4.769 4.550 0.007 0.000 0.338 309 Y C -0.333 175.540 175.900 -0.045 0.000 0.992 309 Y CA -1.390 56.538 58.100 -0.288 0.000 1.121 309 Y CB 1.041 39.100 38.460 -0.668 0.000 1.184 309 Y HN -0.047 nan 8.280 nan 0.000 0.469 310 F N 4.104 124.112 119.950 0.096 0.000 2.429 310 F HA 0.461 4.992 4.527 0.007 0.000 0.348 310 F C 0.014 175.815 175.800 0.001 0.000 1.109 310 F CA -0.140 57.931 58.000 0.117 0.000 1.232 310 F CB 0.687 39.814 39.000 0.213 0.000 1.157 310 F HN 0.482 nan 8.300 nan 0.000 0.564 311 T N 3.548 117.639 114.554 -0.772 0.000 2.886 311 T HA 0.655 5.009 4.350 0.007 0.000 0.292 311 T C -1.132 172.957 174.700 -1.018 0.000 1.012 311 T CA -0.907 60.732 62.100 -0.769 0.000 0.982 311 T CB 1.332 69.892 68.868 -0.512 0.000 1.018 311 T HN 0.463 nan 8.240 nan 0.000 0.451 312 V N 2.952 122.243 119.914 -1.038 0.000 2.417 312 V HA 0.549 4.673 4.120 0.007 0.000 0.291 312 V C -1.080 174.371 176.094 -1.071 0.000 1.024 312 V CA -0.864 60.950 62.300 -0.809 0.000 0.861 312 V CB 0.858 32.391 31.823 -0.482 0.000 0.985 312 V HN 0.898 nan 8.190 nan 0.000 0.436 313 F N 2.842 122.214 119.950 -0.962 0.000 2.347 313 F HA 0.468 5.000 4.527 0.007 0.000 0.366 313 F C 0.171 175.355 175.800 -1.027 0.000 1.107 313 F CA -0.499 56.601 58.000 -1.500 0.000 1.058 313 F CB 1.321 38.654 39.000 -2.777 0.000 1.236 313 F HN 0.391 nan 8.300 nan 0.000 0.456 314 D N 3.087 123.357 120.400 -0.217 0.000 2.453 314 D HA 0.150 4.794 4.640 0.007 0.000 0.238 314 D C 0.247 176.667 176.300 0.200 0.000 1.088 314 D CA -0.348 53.668 54.000 0.027 0.000 0.854 314 D CB 0.780 41.635 40.800 0.090 0.000 1.076 314 D HN 0.461 nan 8.370 nan 0.000 0.533 315 Y N 1.583 121.984 120.300 0.168 0.000 2.314 315 Y HA -0.103 4.451 4.550 0.007 0.000 0.293 315 Y C 1.930 177.764 175.900 -0.109 0.000 1.129 315 Y CA 0.636 58.696 58.100 -0.066 0.000 1.201 315 Y CB 0.321 38.628 38.460 -0.256 0.000 0.999 315 Y HN 0.362 nan 8.280 nan 0.000 0.541 316 D N -0.368 120.115 120.400 0.138 0.000 2.103 316 D HA -0.124 4.520 4.640 0.007 0.000 0.199 316 D C 1.136 177.525 176.300 0.149 0.000 0.978 316 D CA 1.135 55.204 54.000 0.115 0.000 0.829 316 D CB -0.336 40.524 40.800 0.100 0.000 0.981 316 D HN 0.374 nan 8.370 nan 0.000 0.464 317 N N 0.212 118.986 118.700 0.124 0.000 2.270 317 N HA -0.039 4.706 4.740 0.007 0.000 0.198 317 N C -0.526 175.135 175.510 0.252 0.000 1.117 317 N CA 0.056 53.192 53.050 0.142 0.000 0.845 317 N CB 0.222 38.699 38.487 -0.016 0.000 0.980 317 N HN 0.255 nan 8.380 nan 0.000 0.486 318 H N -0.084 119.127 119.070 0.235 0.000 2.592 318 H HA -0.162 4.399 4.556 0.008 0.000 0.323 318 H C -0.298 175.146 175.328 0.193 0.000 1.117 318 H CA 0.820 57.011 56.048 0.239 0.000 1.120 318 H CB -1.654 28.152 29.762 0.074 0.000 1.561 318 H HN 0.338 nan 8.280 nan 0.000 0.409 319 S N -2.160 113.748 115.700 0.347 0.000 2.615 319 S HA 0.744 5.219 4.470 0.007 0.000 0.269 319 S C -0.749 174.010 174.600 0.266 0.000 1.161 319 S CA -0.765 57.605 58.200 0.284 0.000 0.817 319 S CB 2.347 65.691 63.200 0.239 0.000 1.131 319 S HN 0.190 nan 8.310 nan 0.000 0.467 320 V N 1.025 121.002 119.914 0.105 0.000 2.448 320 V HA 0.782 4.907 4.120 0.007 0.000 0.295 320 V C 0.720 176.631 176.094 -0.305 0.000 1.025 320 V CA -0.093 62.075 62.300 -0.220 0.000 0.859 320 V CB 1.448 33.084 31.823 -0.312 0.000 0.988 320 V HN 1.215 nan 8.190 nan 0.000 0.431 321 G N 4.622 113.073 108.800 -0.581 0.000 2.356 321 G HA2 0.761 4.725 3.960 0.007 0.000 0.322 321 G HA3 0.761 4.725 3.960 0.007 0.000 0.322 321 G C -0.934 173.558 174.900 -0.680 0.000 1.125 321 G CA -0.439 44.103 45.100 -0.931 0.000 0.885 321 G HN 0.609 nan 8.290 nan 0.000 0.467 322 I N 1.032 121.290 120.570 -0.521 0.000 2.498 322 I HA 0.690 4.865 4.170 0.007 0.000 0.290 322 I C 0.081 176.114 176.117 -0.140 0.000 1.032 322 I CA -0.764 60.313 61.300 -0.371 0.000 1.073 322 I CB 2.324 39.959 38.000 -0.607 0.000 1.251 322 I HN 0.655 nan 8.210 nan 0.000 0.426 323 A N 4.756 127.603 122.820 0.046 0.000 2.606 323 A HA 0.725 5.050 4.320 0.007 0.000 0.293 323 A C -1.492 176.332 177.584 0.400 0.000 1.082 323 A CA -0.639 51.519 52.037 0.202 0.000 0.685 323 A CB 1.510 20.503 19.000 -0.013 0.000 1.284 323 A HN 0.569 nan 8.150 nan 0.000 0.408 324 L N 1.692 123.131 121.223 0.359 0.000 2.462 324 L HA 0.484 4.828 4.340 0.007 0.000 0.272 324 L C 0.897 177.886 176.870 0.197 0.000 1.166 324 L CA 0.785 55.722 54.840 0.162 0.000 0.880 324 L CB 0.424 42.543 42.059 0.099 0.000 1.142 324 L HN 0.975 nan 8.230 nan 0.000 0.473 325 A N 5.820 128.725 122.820 0.141 0.000 2.425 325 A HA 0.230 4.554 4.320 0.007 0.000 0.249 325 A C 0.288 178.011 177.584 0.231 0.000 1.084 325 A CA -0.427 51.786 52.037 0.293 0.000 0.781 325 A CB 0.003 19.170 19.000 0.278 0.000 1.019 325 A HN 0.707 nan 8.150 nan 0.000 0.490 326 K N 1.553 122.114 120.400 0.268 0.000 2.401 326 K HA 0.048 4.372 4.320 0.007 0.000 0.278 326 K C 0.457 177.160 176.600 0.171 0.000 1.018 326 K CA -0.369 56.000 56.287 0.137 0.000 0.981 326 K CB 0.675 33.178 32.500 0.005 0.000 0.933 326 K HN 0.589 nan 8.250 nan 0.000 0.477 327 K N 1.458 121.922 120.400 0.106 0.000 2.283 327 K HA -0.027 4.297 4.320 0.007 0.000 0.202 327 K C 0.620 177.287 176.600 0.112 0.000 1.048 327 K CA 0.988 57.354 56.287 0.131 0.000 0.948 327 K CB -0.101 32.459 32.500 0.101 0.000 0.742 327 K HN 0.466 nan 8.250 nan 0.000 0.458 328 N N -0.206 118.509 118.700 0.025 0.000 2.416 328 N HA 0.293 5.037 4.740 0.007 0.000 0.276 328 N C -1.305 174.164 175.510 -0.068 0.000 1.261 328 N CA -0.613 52.424 53.050 -0.021 0.000 0.790 328 N CB 1.856 40.371 38.487 0.046 0.000 1.554 328 N HN -0.151 nan 8.380 nan 0.000 0.481 329 L N 0.000 121.202 121.223 -0.035 0.000 2.949 329 L HA 0.000 4.344 4.340 0.007 0.000 0.249 329 L CA 0.000 54.840 54.840 0.001 0.000 0.813 329 L CB 0.000 42.137 42.059 0.130 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502