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 1sme_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 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 2 S N 3.195 118.898 115.700 0.006 0.000 2.767 2 S HA 0.109 nan 4.470 nan 0.000 0.253 2 S C -1.444 173.165 174.600 0.015 0.000 1.082 2 S CA 0.585 58.790 58.200 0.009 0.000 1.148 2 S CB -0.525 62.682 63.200 0.011 0.000 0.808 2 S HN 0.316 8.632 8.310 0.009 0.000 0.466 3 N N -2.184 116.527 118.700 0.018 0.000 2.336 3 N HA 0.215 nan 4.740 nan 0.000 0.290 3 N C -1.397 174.129 175.510 0.026 0.000 1.058 3 N CA -0.552 52.516 53.050 0.030 0.000 0.865 3 N CB 2.342 40.862 38.487 0.054 0.000 1.581 3 N HN -0.920 7.354 8.380 0.011 0.112 0.480 4 D N 2.383 122.799 120.400 0.026 0.000 2.274 4 D HA -0.108 nan 4.640 nan 0.000 0.256 4 D C -0.563 175.774 176.300 0.062 0.000 1.274 4 D CA 0.536 54.554 54.000 0.030 0.000 0.998 4 D CB 0.731 41.539 40.800 0.013 0.000 1.139 4 D HN 0.210 8.592 8.370 0.020 0.000 0.540 5 N N -2.309 116.451 118.700 0.101 0.000 3.507 5 N HA 0.026 nan 4.740 nan 0.000 0.212 5 N C -1.557 174.155 175.510 0.337 0.000 1.340 5 N CA 0.243 53.424 53.050 0.220 0.000 0.844 5 N CB 1.108 39.624 38.487 0.049 0.000 1.647 5 N HN 0.086 8.520 8.380 0.090 0.000 0.694 6 I N 4.183 124.912 120.570 0.265 0.000 2.301 6 I HA 0.005 nan 4.170 nan 0.000 0.292 6 I C -1.150 175.042 176.117 0.126 0.000 1.046 6 I CA -0.756 60.647 61.300 0.172 0.000 1.282 6 I CB 0.866 38.901 38.000 0.059 0.000 1.409 6 I HN 0.639 8.850 8.210 0.191 0.114 0.484 7 E N 8.831 129.051 120.200 0.034 0.000 2.351 7 E HA -0.062 nan 4.350 nan 0.000 0.266 7 E C -1.096 175.382 176.600 -0.203 0.000 1.031 7 E CA -0.065 56.067 56.400 -0.447 0.000 0.911 7 E CB 0.194 29.729 29.700 -0.276 0.000 0.986 7 E HN 0.303 8.762 8.360 0.165 0.000 0.446 8 L N 5.529 126.607 121.223 -0.242 0.000 2.421 8 L HA 0.571 nan 4.340 nan 0.000 0.263 8 L C -0.894 175.972 176.870 -0.006 0.000 1.122 8 L CA -0.610 54.226 54.840 -0.006 0.000 0.804 8 L CB 1.312 43.351 42.059 -0.032 0.000 1.150 8 L HN 0.133 7.966 8.230 -0.465 0.118 0.457 9 V N 0.080 120.075 119.914 0.134 0.000 2.686 9 V HA 0.195 nan 4.120 nan 0.000 0.306 9 V C -1.362 174.817 176.094 0.142 0.000 1.065 9 V CA -1.343 61.019 62.300 0.103 0.000 0.894 9 V CB 3.339 35.229 31.823 0.111 0.000 1.004 9 V HN 0.908 9.140 8.190 0.261 0.114 0.424 10 D N 5.492 125.954 120.400 0.104 0.000 2.525 10 D HA -0.156 nan 4.640 nan 0.000 0.235 10 D C -1.304 175.029 176.300 0.056 0.000 1.137 10 D CA 1.691 55.754 54.000 0.105 0.000 0.868 10 D CB 0.626 41.517 40.800 0.151 0.000 1.180 10 D HN 0.268 8.679 8.370 0.068 0.000 0.465 11 F N 6.444 126.252 119.950 -0.237 0.000 2.434 11 F HA 0.287 nan 4.527 nan 0.000 0.355 11 F C -1.684 173.995 175.800 -0.202 0.000 1.115 11 F CA -0.827 56.964 58.000 -0.350 0.000 1.010 11 F CB 2.173 40.661 39.000 -0.852 0.000 1.234 11 F HN 0.302 8.490 8.300 -0.003 0.110 0.439 12 Q N 6.232 125.550 119.800 -0.804 0.000 2.457 12 Q HA -0.510 nan 4.340 nan 0.000 0.283 12 Q C -0.578 175.164 176.000 -0.431 0.000 1.234 12 Q CA 1.126 56.500 55.803 -0.715 0.000 0.877 12 Q CB -1.337 26.814 28.738 -0.979 0.000 1.250 12 Q HN 0.694 8.629 8.270 -0.559 0.000 0.481 13 N N -3.099 115.387 118.700 -0.357 0.000 2.702 13 N HA -0.400 nan 4.740 nan 0.000 0.255 13 N C -1.463 173.978 175.510 -0.116 0.000 0.983 13 N CA 1.614 54.524 53.050 -0.233 0.000 0.768 13 N CB -0.338 37.955 38.487 -0.324 0.000 0.918 13 N HN -0.210 8.124 8.380 -0.366 -0.174 0.540 14 I N -5.305 115.218 120.570 -0.077 0.000 3.888 14 I HA 0.005 nan 4.170 nan 0.000 0.268 14 I C -0.469 175.681 176.117 0.055 0.000 1.118 14 I CA 1.158 62.455 61.300 -0.004 0.000 1.352 14 I CB 1.245 39.231 38.000 -0.022 0.000 1.742 14 I HN -0.576 7.558 8.210 -0.103 0.015 0.415 15 M N -1.948 117.675 119.600 0.040 0.000 2.734 15 M HA 0.244 nan 4.480 nan 0.000 0.264 15 M C -1.772 174.575 176.300 0.079 0.000 1.080 15 M CA -0.228 55.091 55.300 0.032 0.000 0.981 15 M CB 2.512 35.119 32.600 0.011 0.000 1.514 15 M HN -0.685 7.602 8.290 -0.006 0.000 0.569 16 F N -6.098 113.804 119.950 -0.080 0.000 2.713 16 F HA 0.658 nan 4.527 nan 0.000 0.311 16 F C -2.793 173.051 175.800 0.073 0.000 1.141 16 F CA -1.304 56.631 58.000 -0.108 0.000 0.939 16 F CB 2.597 41.586 39.000 -0.019 0.000 1.325 16 F HN -0.158 7.828 8.300 -0.522 0.000 0.453 17 Y N -2.383 118.093 120.300 0.294 0.000 2.633 17 Y HA 0.651 nan 4.550 nan 0.000 0.339 17 Y C -0.963 175.085 175.900 0.246 0.000 1.045 17 Y CA -3.233 54.967 58.100 0.166 0.000 1.098 17 Y CB 3.823 42.342 38.460 0.097 0.000 1.296 17 Y HN 0.804 9.202 8.280 0.398 0.121 0.494 18 G N -1.807 107.206 108.800 0.355 0.000 2.732 18 G HA2 0.252 nan 3.960 nan 0.000 0.296 18 G HA3 0.252 nan 3.960 nan 0.000 0.296 18 G C -2.817 172.225 174.900 0.236 0.000 1.448 18 G CA -0.258 44.992 45.100 0.251 0.000 0.911 18 G HN 0.213 8.689 8.290 0.309 0.000 0.528 19 D N 2.343 122.856 120.400 0.188 0.000 2.432 19 D HA 0.840 nan 4.640 nan 0.000 0.258 19 D C -1.299 175.152 176.300 0.252 0.000 1.146 19 D CA -0.517 53.623 54.000 0.234 0.000 1.015 19 D CB 2.167 43.038 40.800 0.118 0.000 1.107 19 D HN 0.260 8.716 8.370 0.144 0.000 0.529 20 A N -2.236 120.809 122.820 0.375 0.000 2.567 20 A HA 0.259 nan 4.320 nan 0.000 0.291 20 A C -3.074 174.744 177.584 0.389 0.000 1.048 20 A CA -0.390 51.789 52.037 0.236 0.000 0.661 20 A CB 2.724 21.656 19.000 -0.114 0.000 1.288 20 A HN 0.484 8.908 8.150 0.457 0.000 0.424 21 E N -2.059 118.274 120.200 0.222 0.000 2.340 21 E HA 0.724 nan 4.350 nan 0.000 0.273 21 E C -1.780 174.914 176.600 0.157 0.000 0.891 21 E CA -1.879 54.694 56.400 0.289 0.000 0.757 21 E CB 3.456 33.267 29.700 0.185 0.000 1.231 21 E HN -0.180 8.241 8.360 0.102 0.000 0.439 22 V N -0.705 119.321 119.914 0.187 0.000 3.103 22 V HA 0.683 nan 4.120 nan 0.000 0.318 22 V C -0.515 175.721 176.094 0.236 0.000 1.114 22 V CA -2.119 60.157 62.300 -0.039 0.000 1.020 22 V CB 1.672 33.077 31.823 -0.696 0.000 1.085 22 V HN -0.264 8.214 8.190 0.479 0.000 0.446 23 G N 1.935 110.927 108.800 0.320 0.000 2.721 23 G HA2 -0.233 nan 3.960 nan 0.000 0.686 23 G HA3 -0.233 nan 3.960 nan 0.000 0.686 23 G C -1.368 173.695 174.900 0.273 0.000 1.236 23 G CA -0.521 44.859 45.100 0.467 0.000 0.786 23 G HN -0.294 8.134 8.290 0.230 0.000 0.616 24 D N 0.769 121.312 120.400 0.238 0.000 2.219 24 D HA -0.247 nan 4.640 nan 0.000 0.205 24 D C 0.023 176.400 176.300 0.128 0.000 0.970 24 D CA 2.460 56.560 54.000 0.166 0.000 0.851 24 D CB 0.454 41.344 40.800 0.150 0.000 0.943 24 D HN 0.584 9.115 8.370 0.261 -0.004 0.488 25 N N -1.501 117.276 118.700 0.129 0.000 2.381 25 N HA -0.157 nan 4.740 nan 0.000 0.289 25 N C -0.525 175.046 175.510 0.101 0.000 1.288 25 N CA -0.306 52.801 53.050 0.095 0.000 0.960 25 N CB -0.440 38.095 38.487 0.079 0.000 1.116 25 N HN -0.328 8.122 8.380 0.151 0.021 0.557 26 Q N -0.724 119.121 119.800 0.075 0.000 1.890 26 Q HA -0.293 nan 4.340 nan 0.000 0.208 26 Q C -0.539 175.519 176.000 0.096 0.000 0.982 26 Q CA 1.974 57.819 55.803 0.070 0.000 0.856 26 Q CB 0.450 29.209 28.738 0.034 0.000 0.915 26 Q HN 0.052 8.357 8.270 0.058 0.000 0.427 27 Q N -2.825 117.003 119.800 0.046 0.000 2.438 27 Q HA -0.132 nan 4.340 nan 0.000 0.356 27 Q C -2.867 173.094 176.000 -0.065 0.000 1.438 27 Q CA -0.528 55.276 55.803 0.002 0.000 0.973 27 Q CB -1.096 27.769 28.738 0.212 0.000 1.151 27 Q HN 0.237 8.519 8.270 0.019 0.000 0.328 28 P HA 0.468 nan 4.420 nan 0.000 0.278 28 P C -1.396 175.575 177.300 -0.548 0.000 1.238 28 P CA -0.277 62.687 63.100 -0.226 0.000 0.794 28 P CB 0.776 32.334 31.700 -0.237 0.000 0.955 29 F N -0.203 119.603 119.950 -0.240 0.000 2.608 29 F HA 0.288 nan 4.527 nan 0.000 0.309 29 F C -0.966 174.549 175.800 -0.475 0.000 1.103 29 F CA -0.736 56.990 58.000 -0.457 0.000 0.954 29 F CB 5.180 43.788 39.000 -0.654 0.000 1.267 29 F HN 0.434 8.827 8.300 0.156 0.000 0.444 30 T N 4.126 118.480 114.554 -0.333 0.000 2.799 30 T HA 0.622 nan 4.350 nan 0.000 0.286 30 T C -1.182 173.232 174.700 -0.477 0.000 0.973 30 T CA 0.410 62.368 62.100 -0.238 0.000 1.035 30 T CB 0.400 69.163 68.868 -0.175 0.000 0.932 30 T HN 0.597 9.020 8.240 -0.307 -0.367 0.469 31 F N 4.919 124.790 119.950 -0.131 0.000 2.618 31 F HA 0.799 nan 4.527 nan 0.000 0.332 31 F C -1.151 174.472 175.800 -0.294 0.000 1.061 31 F CA -2.028 55.832 58.000 -0.232 0.000 0.974 31 F CB 4.588 43.454 39.000 -0.223 0.000 1.310 31 F HN 0.973 9.277 8.300 0.197 0.114 0.491 32 I N 1.128 121.570 120.570 -0.213 0.000 2.330 32 I HA 0.263 nan 4.170 nan 0.000 0.289 32 I C -1.506 174.495 176.117 -0.193 0.000 1.001 32 I CA -0.916 60.193 61.300 -0.318 0.000 1.193 32 I CB 1.708 39.317 38.000 -0.652 0.000 1.345 32 I HN 0.072 8.144 8.210 -0.230 0.000 0.461 33 L N 7.517 128.680 121.223 -0.100 0.000 2.312 33 L HA 0.094 nan 4.340 nan 0.000 0.287 33 L C -1.129 175.699 176.870 -0.070 0.000 1.091 33 L CA -0.758 54.069 54.840 -0.021 0.000 0.846 33 L CB -0.323 41.867 42.059 0.219 0.000 1.219 33 L HN 0.388 8.560 8.230 -0.098 0.000 0.439 34 D N 5.181 125.526 120.400 -0.092 0.000 2.428 34 D HA 0.208 nan 4.640 nan 0.000 0.221 34 D C 1.168 177.484 176.300 0.027 0.000 1.123 34 D CA -0.962 53.009 54.000 -0.048 0.000 0.869 34 D CB 1.275 42.068 40.800 -0.012 0.000 1.032 34 D HN 0.389 8.581 8.370 -0.106 0.114 0.506 35 T N 2.274 116.844 114.554 0.027 0.000 3.163 35 T HA 0.047 nan 4.350 nan 0.000 0.260 35 T C 1.156 176.069 174.700 0.356 0.000 1.156 35 T CA 1.230 63.427 62.100 0.161 0.000 1.072 35 T CB -0.439 68.411 68.868 -0.029 0.000 0.937 35 T HN 0.392 8.595 8.240 -0.062 0.000 0.528 36 G N 0.089 109.042 108.800 0.256 0.000 3.434 36 G HA2 0.218 nan 3.960 nan 0.000 0.258 36 G HA3 0.218 nan 3.960 nan 0.000 0.258 36 G C -1.687 173.329 174.900 0.192 0.000 1.128 36 G CA -0.538 44.758 45.100 0.326 0.000 0.792 36 G HN -0.161 8.412 8.290 0.164 -0.185 0.539 37 S N -1.605 114.179 115.700 0.139 0.000 2.552 37 S HA 0.160 nan 4.470 nan 0.000 0.272 37 S C -1.967 172.686 174.600 0.089 0.000 1.150 37 S CA -0.524 57.727 58.200 0.084 0.000 0.849 37 S CB 2.491 65.830 63.200 0.232 0.000 1.113 37 S HN -0.617 7.735 8.310 0.163 0.055 0.458 38 A N 0.589 123.445 122.820 0.059 0.000 3.113 38 A HA 0.378 nan 4.320 nan 0.000 0.307 38 A C -2.088 175.565 177.584 0.115 0.000 1.025 38 A CA -0.876 51.218 52.037 0.096 0.000 1.012 38 A CB -0.086 18.973 19.000 0.097 0.000 1.085 38 A HN 0.445 8.600 8.150 0.010 0.000 0.519 39 N N -1.775 117.008 118.700 0.138 0.000 2.519 39 N HA 0.218 nan 4.740 nan 0.000 0.291 39 N C -1.120 174.517 175.510 0.213 0.000 1.107 39 N CA 0.393 53.548 53.050 0.175 0.000 0.904 39 N CB 2.852 41.428 38.487 0.148 0.000 1.500 39 N HN -0.343 8.122 8.380 0.141 0.000 0.510 40 L N 5.377 126.723 121.223 0.205 0.000 2.313 40 L HA 0.477 nan 4.340 nan 0.000 0.282 40 L C -1.335 175.688 176.870 0.255 0.000 1.092 40 L CA 0.054 54.972 54.840 0.130 0.000 0.831 40 L CB 1.013 43.152 42.059 0.133 0.000 1.159 40 L HN 0.373 8.741 8.230 0.231 0.000 0.442 41 W N 4.403 125.743 121.300 0.067 0.000 2.844 41 W HA 0.735 nan 4.660 nan 0.000 0.340 41 W C -2.823 173.686 176.519 -0.017 0.000 1.093 41 W CA -2.472 54.888 57.345 0.025 0.000 1.212 41 W CB 2.805 32.253 29.460 -0.020 0.000 1.422 41 W HN 0.055 8.192 8.180 -0.071 0.000 0.515 42 V N 1.370 121.449 119.914 0.276 0.000 3.049 42 V HA 0.461 nan 4.120 nan 0.000 0.309 42 V C -2.758 173.447 176.094 0.184 0.000 1.148 42 V CA -3.258 59.011 62.300 -0.052 0.000 0.990 42 V CB 4.093 35.496 31.823 -0.700 0.000 1.039 42 V HN 0.891 9.277 8.190 0.328 0.000 0.430 43 P HA 0.459 nan 4.420 nan 0.000 0.282 43 P C -1.710 175.764 177.300 0.289 0.000 1.262 43 P CA -0.841 62.438 63.100 0.299 0.000 0.773 43 P CB 0.404 32.320 31.700 0.359 0.000 0.879 44 S N 3.358 119.188 115.700 0.216 0.000 2.646 44 S HA 0.412 nan 4.470 nan 0.000 0.276 44 S C 1.935 176.637 174.600 0.171 0.000 1.222 44 S CA -2.068 56.273 58.200 0.235 0.000 1.014 44 S CB 1.284 64.589 63.200 0.175 0.000 0.991 44 S HN 0.108 8.509 8.310 0.151 0.000 0.533 45 V N 5.762 125.754 119.914 0.130 0.000 2.913 45 V HA -0.248 nan 4.120 nan 0.000 0.260 45 V C 1.048 177.187 176.094 0.075 0.000 1.098 45 V CA 2.718 65.064 62.300 0.076 0.000 1.121 45 V CB -0.646 31.193 31.823 0.026 0.000 0.714 45 V HN 0.294 8.556 8.190 0.120 0.000 0.487 46 K N -3.045 117.417 120.400 0.103 0.000 2.486 46 K HA -0.012 nan 4.320 nan 0.000 0.194 46 K C -0.453 176.205 176.600 0.097 0.000 1.033 46 K CA 0.066 56.419 56.287 0.110 0.000 1.004 46 K CB -0.600 32.009 32.500 0.181 0.000 0.798 46 K HN -0.346 7.941 8.250 0.126 0.039 0.495 47 c N -0.449 118.206 118.600 0.092 0.000 2.634 47 c HA -0.065 nan 4.570 nan 0.000 0.418 47 c C 1.567 175.694 174.090 0.062 0.000 1.373 47 c CA 1.018 57.393 56.329 0.078 0.000 1.756 47 c CB 0.214 42.784 42.510 0.099 0.000 2.589 47 c HN -0.268 7.821 8.230 0.102 0.202 0.602 48 T N 3.425 118.009 114.554 0.051 0.000 2.971 48 T HA 0.149 nan 4.350 nan 0.000 0.252 48 T C 0.704 175.426 174.700 0.036 0.000 1.022 48 T CA 0.082 62.206 62.100 0.039 0.000 0.980 48 T CB 0.672 69.559 68.868 0.033 0.000 1.044 48 T HN 0.214 8.483 8.240 0.048 0.000 0.501 49 T N 5.095 119.675 114.554 0.044 0.000 2.916 49 T HA 0.094 nan 4.350 nan 0.000 0.303 49 T C 1.195 175.931 174.700 0.060 0.000 1.025 49 T CA 0.891 63.021 62.100 0.049 0.000 1.142 49 T CB 0.702 69.602 68.868 0.053 0.000 0.947 49 T HN -0.724 7.543 8.240 0.046 0.000 0.544 50 A N 6.550 129.396 122.820 0.045 0.000 1.948 50 A HA -0.296 nan 4.320 nan 0.000 0.220 50 A C 1.993 179.598 177.584 0.035 0.000 1.177 50 A CA 2.849 54.903 52.037 0.029 0.000 0.636 50 A CB -0.340 18.669 19.000 0.015 0.000 0.815 50 A HN 0.823 8.995 8.150 0.037 0.000 0.449 51 G N -2.593 106.266 108.800 0.098 0.000 2.499 51 G HA2 -0.385 nan 3.960 nan 0.000 0.221 51 G HA3 -0.385 nan 3.960 nan 0.000 0.221 51 G C 1.116 176.046 174.900 0.049 0.000 1.109 51 G CA 1.840 47.027 45.100 0.144 0.000 0.749 51 G HN 0.387 8.726 8.290 0.114 0.020 0.568 52 c N 1.193 119.866 118.600 0.121 0.000 2.495 52 c HA -0.021 nan 4.570 nan 0.000 0.275 52 c C 2.147 176.219 174.090 -0.030 0.000 1.392 52 c CA 1.316 57.694 56.329 0.082 0.000 1.766 52 c CB -1.679 40.911 42.510 0.133 0.000 1.933 52 c HN -0.237 8.031 8.230 0.132 0.042 0.519 53 L N 0.710 121.906 121.223 -0.046 0.000 2.151 53 L HA -0.454 nan 4.340 nan 0.000 0.215 53 L C 0.832 177.633 176.870 -0.116 0.000 1.084 53 L CA 3.015 57.814 54.840 -0.069 0.000 0.764 53 L CB 0.090 42.113 42.059 -0.060 0.000 0.891 53 L HN 0.392 8.458 8.230 -0.025 0.149 0.435 54 T N -3.259 111.197 114.554 -0.163 0.000 3.051 54 T HA 0.041 nan 4.350 nan 0.000 0.255 54 T C 0.212 174.758 174.700 -0.256 0.000 1.085 54 T CA 0.528 62.503 62.100 -0.208 0.000 1.109 54 T CB 0.452 69.176 68.868 -0.241 0.000 0.921 54 T HN 0.063 8.172 8.240 -0.174 0.028 0.488 55 K N -0.203 120.057 120.400 -0.234 0.000 2.138 55 K HA 0.093 nan 4.320 nan 0.000 0.251 55 K C -0.139 176.341 176.600 -0.201 0.000 1.015 55 K CA -1.716 54.456 56.287 -0.192 0.000 0.917 55 K CB 0.496 32.954 32.500 -0.071 0.000 1.021 55 K HN -0.384 7.566 8.250 -0.195 0.183 0.485 56 H N 0.631 119.632 119.070 -0.116 0.000 2.527 56 H HA 0.047 nan 4.556 nan 0.000 0.321 56 H C -0.899 174.407 175.328 -0.037 0.000 1.087 56 H CA 0.361 56.285 56.048 -0.206 0.000 1.337 56 H CB 0.963 30.439 29.762 -0.477 0.000 1.440 56 H HN 0.003 8.632 8.280 0.053 -0.317 0.490 57 L N 1.880 123.154 121.223 0.085 0.000 2.330 57 L HA 0.238 nan 4.340 nan 0.000 0.271 57 L C -1.559 175.503 176.870 0.320 0.000 1.013 57 L CA -2.203 52.787 54.840 0.249 0.000 0.816 57 L CB 2.289 44.430 42.059 0.137 0.000 1.287 57 L HN 0.173 8.398 8.230 -0.008 0.000 0.435 58 Y N 2.692 123.193 120.300 0.335 0.000 2.320 58 Y HA 0.045 nan 4.550 nan 0.000 0.334 58 Y C -1.922 174.065 175.900 0.145 0.000 1.055 58 Y CA -0.971 57.320 58.100 0.319 0.000 1.143 58 Y CB 2.760 41.427 38.460 0.345 0.000 1.193 58 Y HN 0.672 9.176 8.280 0.552 0.108 0.477 59 D N 8.012 128.104 120.400 -0.512 0.000 2.461 59 D HA 0.307 nan 4.640 nan 0.000 0.240 59 D C 0.534 176.330 176.300 -0.841 0.000 1.094 59 D CA -2.076 51.599 54.000 -0.542 0.000 0.868 59 D CB 0.984 41.656 40.800 -0.215 0.000 1.062 59 D HN 0.514 9.177 8.370 -0.250 -0.442 0.530 60 S N 6.932 122.010 115.700 -1.037 0.000 2.356 60 S HA -0.324 nan 4.470 nan 0.000 0.223 60 S C 1.742 176.150 174.600 -0.320 0.000 1.032 60 S CA 3.728 61.418 58.200 -0.850 0.000 1.005 60 S CB -0.178 62.170 63.200 -1.419 0.000 0.867 60 S HN 0.435 8.207 8.310 -0.897 0.000 0.449 61 S N 2.565 118.125 115.700 -0.233 0.000 2.442 61 S HA -0.137 nan 4.470 nan 0.000 0.236 61 S C 1.092 175.675 174.600 -0.029 0.000 1.007 61 S CA 2.696 60.862 58.200 -0.057 0.000 0.965 61 S CB -0.233 62.941 63.200 -0.043 0.000 0.773 61 S HN -0.332 7.888 8.310 -0.295 -0.087 0.504 62 K N -0.165 120.190 120.400 -0.075 0.000 2.476 62 K HA 0.029 nan 4.320 nan 0.000 0.196 62 K C -1.138 175.476 176.600 0.023 0.000 1.025 62 K CA -0.223 56.049 56.287 -0.024 0.000 1.138 62 K CB 0.351 32.827 32.500 -0.040 0.000 0.860 62 K HN -0.618 7.477 8.250 -0.160 0.060 0.515 63 S N -0.961 114.772 115.700 0.054 0.000 2.659 63 S HA 0.219 nan 4.470 nan 0.000 0.312 63 S C 0.542 175.250 174.600 0.181 0.000 1.114 63 S CA -1.829 56.457 58.200 0.143 0.000 1.063 63 S CB 1.418 64.757 63.200 0.232 0.000 0.996 63 S HN -0.098 8.030 8.310 0.030 0.200 0.478 64 R N 7.771 128.357 120.500 0.143 0.000 2.103 64 R HA -0.303 nan 4.340 nan 0.000 0.242 64 R C 1.068 177.460 176.300 0.153 0.000 1.142 64 R CA 3.186 59.363 56.100 0.129 0.000 0.960 64 R CB -0.338 30.019 30.300 0.095 0.000 0.858 64 R HN 0.448 8.991 8.270 0.122 -0.199 0.439 65 T N -1.712 112.950 114.554 0.179 0.000 3.160 65 T HA -0.092 nan 4.350 nan 0.000 0.257 65 T C -0.258 174.584 174.700 0.237 0.000 1.147 65 T CA 0.739 62.947 62.100 0.181 0.000 1.064 65 T CB -0.450 68.523 68.868 0.175 0.000 0.949 65 T HN -0.108 8.231 8.240 0.181 0.010 0.526 66 Y N 3.319 123.727 120.300 0.179 0.000 2.770 66 Y HA -0.402 nan 4.550 nan 0.000 0.342 66 Y C -1.233 174.752 175.900 0.141 0.000 1.221 66 Y CA -0.243 57.985 58.100 0.213 0.000 1.560 66 Y CB -0.318 38.278 38.460 0.227 0.000 1.213 66 Y HN -0.657 7.788 8.280 0.384 0.066 0.525 67 E N 9.783 129.755 120.200 -0.380 0.000 2.092 67 E HA 0.307 nan 4.350 nan 0.000 0.271 67 E C -1.239 174.906 176.600 -0.757 0.000 0.919 67 E CA -1.628 54.501 56.400 -0.452 0.000 0.760 67 E CB 1.695 31.289 29.700 -0.177 0.000 1.106 67 E HN 0.673 8.870 8.360 -0.073 0.119 0.408 68 K N 5.013 124.890 120.400 -0.873 0.000 2.284 68 K HA -0.114 nan 4.320 nan 0.000 0.243 68 K C -0.726 175.786 176.600 -0.148 0.000 1.075 68 K CA 1.094 57.076 56.287 -0.509 0.000 0.868 68 K CB 0.535 32.905 32.500 -0.216 0.000 1.157 68 K HN 0.410 8.241 8.250 -0.698 0.000 0.512 69 D N -0.750 119.654 120.400 0.007 0.000 2.029 69 D HA 0.025 nan 4.640 nan 0.000 0.060 69 D C 0.230 176.560 176.300 0.049 0.000 1.461 69 D CA 0.313 54.333 54.000 0.033 0.000 0.987 69 D CB 1.142 41.996 40.800 0.090 0.000 2.954 69 D HN 0.087 8.493 8.370 0.060 0.000 0.197 70 G N 1.187 110.073 108.800 0.143 0.000 2.157 70 G HA2 -0.268 nan 3.960 nan 0.000 0.239 70 G HA3 -0.268 nan 3.960 nan 0.000 0.239 70 G C -0.323 174.659 174.900 0.136 0.000 0.982 70 G CA 0.260 45.358 45.100 -0.004 0.000 0.650 70 G HN 0.162 8.645 8.290 0.321 0.000 0.527 71 T N 0.555 115.252 114.554 0.239 0.000 2.761 71 T HA -0.081 nan 4.350 nan 0.000 0.287 71 T C 0.442 175.306 174.700 0.274 0.000 0.931 71 T CA -0.632 61.613 62.100 0.243 0.000 1.164 71 T CB -0.584 68.462 68.868 0.296 0.000 0.876 71 T HN -0.452 8.125 8.240 0.273 -0.172 0.534 72 K N 6.473 126.973 120.400 0.166 0.000 2.518 72 K HA 0.016 nan 4.320 nan 0.000 0.276 72 K C -0.586 176.031 176.600 0.029 0.000 0.974 72 K CA 1.485 57.836 56.287 0.107 0.000 0.986 72 K CB 0.445 32.985 32.500 0.067 0.000 0.901 72 K HN 0.122 8.446 8.250 0.125 0.000 0.497 73 V N 0.642 120.496 119.914 -0.101 0.000 3.181 73 V HA 0.365 nan 4.120 nan 0.000 0.308 73 V C -2.049 173.923 176.094 -0.203 0.000 1.214 73 V CA -1.968 60.220 62.300 -0.186 0.000 1.053 73 V CB 4.264 35.801 31.823 -0.478 0.000 1.069 73 V HN 0.667 8.695 8.190 -0.105 0.099 0.441 74 E N 1.032 121.113 120.200 -0.197 0.000 2.343 74 E HA 0.431 nan 4.350 nan 0.000 0.260 74 E C -1.873 174.575 176.600 -0.254 0.000 0.908 74 E CA -1.099 55.173 56.400 -0.213 0.000 0.814 74 E CB 2.611 32.225 29.700 -0.145 0.000 1.302 74 E HN 0.135 8.395 8.360 -0.167 0.000 0.408 75 M N 7.717 127.105 119.600 -0.353 0.000 2.135 75 M HA 0.108 nan 4.480 nan 0.000 0.345 75 M C -1.913 174.098 176.300 -0.482 0.000 1.340 75 M CA -1.630 53.409 55.300 -0.435 0.000 1.162 75 M CB 0.572 32.874 32.600 -0.496 0.000 1.570 75 M HN 0.743 8.794 8.290 -0.399 0.000 0.454 76 N N 6.386 124.819 118.700 -0.446 0.000 2.426 76 N HA 0.434 nan 4.740 nan 0.000 0.275 76 N C -1.280 173.966 175.510 -0.439 0.000 1.019 76 N CA -0.019 52.834 53.050 -0.328 0.000 0.941 76 N CB 1.738 40.118 38.487 -0.178 0.000 1.123 76 N HN 0.248 8.393 8.380 -0.391 0.000 0.486 77 Y N 3.577 123.834 120.300 -0.072 0.000 2.650 77 Y HA 0.060 nan 4.550 nan 0.000 0.331 77 Y C -0.331 175.589 175.900 0.033 0.000 1.082 77 Y CA -0.784 57.313 58.100 -0.004 0.000 1.171 77 Y CB 2.206 40.659 38.460 -0.012 0.000 1.326 77 Y HN 0.496 8.703 8.280 0.046 0.101 0.513 78 V N -1.327 118.737 119.914 0.250 0.000 2.809 78 V HA -0.113 nan 4.120 nan 0.000 0.256 78 V C 0.989 177.184 176.094 0.169 0.000 1.080 78 V CA 1.997 64.382 62.300 0.143 0.000 1.102 78 V CB -0.877 31.014 31.823 0.112 0.000 0.705 78 V HN 0.435 8.816 8.190 0.319 0.000 0.475 79 S N -2.895 112.958 115.700 0.255 0.000 2.511 79 S HA 0.111 nan 4.470 nan 0.000 0.214 79 S C -0.163 174.668 174.600 0.386 0.000 0.997 79 S CA 0.062 58.429 58.200 0.279 0.000 0.908 79 S CB 1.170 64.543 63.200 0.289 0.000 0.803 79 S HN 0.034 8.500 8.310 0.313 0.031 0.504 80 G N -1.670 107.366 108.800 0.393 0.000 2.451 80 G HA2 0.013 nan 3.960 nan 0.000 0.292 80 G HA3 0.013 nan 3.960 nan 0.000 0.292 80 G C -3.047 171.933 174.900 0.133 0.000 1.427 80 G CA 0.377 45.715 45.100 0.397 0.000 0.792 80 G HN -0.743 7.645 8.290 0.345 0.109 0.498 81 T N 0.970 115.538 114.554 0.022 0.000 2.908 81 T HA 0.731 nan 4.350 nan 0.000 0.290 81 T C -2.239 172.309 174.700 -0.255 0.000 1.034 81 T CA -0.782 61.244 62.100 -0.123 0.000 1.010 81 T CB 2.568 71.382 68.868 -0.090 0.000 1.068 81 T HN -0.183 8.003 8.240 0.104 0.116 0.481 82 V N 3.223 122.895 119.914 -0.404 0.000 2.612 82 V HA 0.484 nan 4.120 nan 0.000 0.301 82 V C -1.976 173.826 176.094 -0.487 0.000 1.059 82 V CA -0.725 61.230 62.300 -0.574 0.000 0.886 82 V CB 3.645 34.785 31.823 -1.139 0.000 1.007 82 V HN 0.449 8.407 8.190 -0.387 0.000 0.426 83 S N 7.485 122.974 115.700 -0.352 0.000 2.651 83 S HA 0.907 nan 4.470 nan 0.000 0.291 83 S C -1.215 173.221 174.600 -0.273 0.000 1.141 83 S CA -1.252 56.787 58.200 -0.268 0.000 1.027 83 S CB 2.465 65.570 63.200 -0.158 0.000 1.043 83 S HN 0.170 8.296 8.310 -0.306 0.000 0.530 84 G N 0.061 108.719 108.800 -0.236 0.000 2.441 84 G HA2 0.459 nan 3.960 nan 0.000 0.225 84 G HA3 0.459 nan 3.960 nan 0.000 0.225 84 G C -3.390 171.407 174.900 -0.172 0.000 1.200 84 G CA 1.006 45.949 45.100 -0.261 0.000 0.947 84 G HN 0.118 8.285 8.290 -0.205 0.000 0.484 85 F N -4.720 115.137 119.950 -0.155 0.000 2.654 85 F HA 0.805 nan 4.527 nan 0.000 0.308 85 F C -2.023 173.669 175.800 -0.180 0.000 1.108 85 F CA -2.579 55.334 58.000 -0.145 0.000 0.957 85 F CB 2.496 41.487 39.000 -0.016 0.000 1.309 85 F HN -0.271 7.431 8.300 -0.997 0.000 0.446 86 F N 0.141 120.182 119.950 0.152 0.000 2.450 86 F HA 0.227 nan 4.527 nan 0.000 0.339 86 F C -0.062 175.790 175.800 0.086 0.000 1.146 86 F CA 1.423 59.417 58.000 -0.010 0.000 1.267 86 F CB 0.696 39.660 39.000 -0.059 0.000 1.178 86 F HN 0.300 8.671 8.300 0.297 0.108 0.585 87 S N -0.384 115.307 115.700 -0.016 0.000 2.567 87 S HA 0.616 nan 4.470 nan 0.000 0.270 87 S C -2.675 171.618 174.600 -0.512 0.000 1.152 87 S CA 0.107 58.277 58.200 -0.050 0.000 0.835 87 S CB 3.836 67.166 63.200 0.216 0.000 1.115 87 S HN 0.096 8.286 8.310 -0.199 0.000 0.459 88 K N 0.227 120.502 120.400 -0.208 0.000 2.375 88 K HA 0.832 nan 4.320 nan 0.000 0.249 88 K C -2.398 174.330 176.600 0.213 0.000 0.942 88 K CA -1.358 54.854 56.287 -0.124 0.000 0.806 88 K CB 3.413 35.857 32.500 -0.093 0.000 1.227 88 K HN 0.626 8.846 8.250 -0.050 0.000 0.430 89 D N 1.931 122.553 120.400 0.371 0.000 2.769 89 D HA 0.250 nan 4.640 nan 0.000 0.309 89 D C -2.536 173.968 176.300 0.339 0.000 1.315 89 D CA -0.303 53.958 54.000 0.435 0.000 0.780 89 D CB 3.580 44.767 40.800 0.644 0.000 1.312 89 D HN 0.290 8.866 8.370 0.344 0.000 0.437 90 L N -0.237 121.141 121.223 0.259 0.000 2.464 90 L HA 0.366 nan 4.340 nan 0.000 0.264 90 L C -1.472 175.489 176.870 0.152 0.000 1.199 90 L CA 0.661 55.609 54.840 0.181 0.000 0.818 90 L CB 1.262 43.407 42.059 0.144 0.000 1.102 90 L HN 0.349 8.741 8.230 0.270 0.000 0.473 91 V N 2.206 122.176 119.914 0.093 0.000 2.524 91 V HA 0.236 nan 4.120 nan 0.000 0.297 91 V C -1.401 174.684 176.094 -0.014 0.000 1.035 91 V CA -0.587 61.723 62.300 0.017 0.000 0.867 91 V CB 2.645 34.462 31.823 -0.012 0.000 1.004 91 V HN -0.191 8.049 8.190 0.083 0.000 0.426 92 T N 9.142 123.696 114.554 0.000 0.000 3.145 92 T HA 0.307 nan 4.350 nan 0.000 0.348 92 T C -0.399 174.288 174.700 -0.023 0.000 1.299 92 T CA -0.638 61.462 62.100 -0.001 0.000 1.037 92 T CB -0.812 68.076 68.868 0.033 0.000 1.122 92 T HN 0.366 8.620 8.240 0.023 0.000 0.600 93 V N 4.554 124.427 119.914 -0.069 0.000 2.405 93 V HA 0.112 nan 4.120 nan 0.000 0.264 93 V C 1.242 177.310 176.094 -0.042 0.000 1.048 93 V CA -0.857 61.391 62.300 -0.087 0.000 0.966 93 V CB -1.489 30.240 31.823 -0.156 0.000 1.015 93 V HN -0.091 8.051 8.190 -0.081 0.000 0.477 94 G N 9.228 118.024 108.800 -0.007 0.000 2.934 94 G HA2 -0.468 nan 3.960 nan 0.000 0.231 94 G HA3 -0.468 nan 3.960 nan 0.000 0.231 94 G C -0.504 174.410 174.900 0.024 0.000 1.235 94 G CA 2.195 47.308 45.100 0.021 0.000 0.812 94 G HN 0.525 8.816 8.290 0.002 0.000 0.521 95 N N -2.498 116.207 118.700 0.008 0.000 2.179 95 N HA -0.071 nan 4.740 nan 0.000 0.315 95 N C -0.816 174.695 175.510 0.002 0.000 1.141 95 N CA 0.685 53.742 53.050 0.012 0.000 0.892 95 N CB 0.796 39.292 38.487 0.016 0.000 1.942 95 N HN 0.209 8.499 8.380 -0.006 0.087 0.827 96 L N 1.310 122.526 121.223 -0.012 0.000 2.375 96 L HA 0.237 nan 4.340 nan 0.000 0.271 96 L C -1.222 175.632 176.870 -0.027 0.000 1.107 96 L CA 0.312 55.139 54.840 -0.022 0.000 0.806 96 L CB 0.826 42.862 42.059 -0.039 0.000 1.146 96 L HN -0.431 7.935 8.230 -0.017 -0.147 0.447 97 S N 0.376 116.066 115.700 -0.018 0.000 2.599 97 S HA 0.751 nan 4.470 nan 0.000 0.287 97 S C -1.812 172.783 174.600 -0.009 0.000 1.105 97 S CA -0.932 57.263 58.200 -0.008 0.000 0.899 97 S CB 2.676 65.888 63.200 0.020 0.000 1.100 97 S HN -0.102 8.201 8.310 -0.013 0.000 0.482 98 L N -3.802 117.425 121.223 0.007 0.000 2.643 98 L HA 0.538 nan 4.340 nan 0.000 0.256 98 L C -3.147 173.780 176.870 0.094 0.000 0.931 98 L CA -2.120 52.735 54.840 0.025 0.000 0.895 98 L CB 2.925 44.968 42.059 -0.026 0.000 1.430 98 L HN -0.113 8.127 8.230 0.017 0.000 0.419 99 P HA 0.018 nan 4.420 nan 0.000 0.264 99 P C -2.027 175.416 177.300 0.238 0.000 1.236 99 P CA 0.568 63.757 63.100 0.148 0.000 0.811 99 P CB -0.491 31.266 31.700 0.095 0.000 0.840 100 Y N 6.991 127.345 120.300 0.090 0.000 2.485 100 Y HA 0.166 nan 4.550 nan 0.000 0.345 100 Y C -1.923 174.071 175.900 0.157 0.000 0.998 100 Y CA -2.004 56.155 58.100 0.098 0.000 1.059 100 Y CB 5.035 43.543 38.460 0.079 0.000 1.234 100 Y HN 0.832 9.211 8.280 0.327 0.097 0.461 101 K N 5.387 125.509 120.400 -0.464 0.000 2.183 101 K HA 0.615 nan 4.320 nan 0.000 0.274 101 K C -1.293 175.117 176.600 -0.317 0.000 1.009 101 K CA -0.699 55.355 56.287 -0.388 0.000 0.888 101 K CB 1.435 33.700 32.500 -0.391 0.000 1.078 101 K HN 0.234 7.897 8.250 -0.979 0.000 0.459 102 F N 1.342 121.270 119.950 -0.037 0.000 2.980 102 F HA 0.788 nan 4.527 nan 0.000 0.335 102 F C -2.255 173.565 175.800 0.033 0.000 1.210 102 F CA -2.579 55.425 58.000 0.007 0.000 0.986 102 F CB 2.200 41.176 39.000 -0.040 0.000 1.469 102 F HN 0.344 8.200 8.300 -0.741 0.000 0.519 103 I N -1.794 118.919 120.570 0.239 0.000 2.465 103 I HA 0.303 nan 4.170 nan 0.000 0.291 103 I C -1.550 174.611 176.117 0.073 0.000 1.014 103 I CA -0.829 60.400 61.300 -0.118 0.000 1.093 103 I CB 2.691 40.526 38.000 -0.274 0.000 1.267 103 I HN -0.015 8.481 8.210 0.476 0.000 0.431 104 E N 7.082 127.126 120.200 -0.260 0.000 1.963 104 E HA 0.297 nan 4.350 nan 0.000 0.274 104 E C -0.590 175.764 176.600 -0.410 0.000 1.061 104 E CA -0.806 55.438 56.400 -0.260 0.000 0.847 104 E CB 0.536 29.915 29.700 -0.535 0.000 1.083 104 E HN 0.382 8.412 8.360 -0.550 0.000 0.402 105 V N 5.718 125.539 119.914 -0.156 0.000 2.614 105 V HA 0.214 nan 4.120 nan 0.000 0.291 105 V C -0.097 175.928 176.094 -0.114 0.000 1.049 105 V CA 1.206 63.376 62.300 -0.217 0.000 1.038 105 V CB 0.186 31.827 31.823 -0.303 0.000 0.980 105 V HN 0.805 9.004 8.190 0.016 0.000 0.481 106 I N -1.978 118.522 120.570 -0.116 0.000 4.526 106 I HA 0.528 nan 4.170 nan 0.000 0.330 106 I C -1.401 174.704 176.117 -0.020 0.000 1.323 106 I CA -0.095 61.194 61.300 -0.019 0.000 1.218 106 I CB 2.312 40.338 38.000 0.043 0.000 1.233 106 I HN 0.621 8.728 8.210 -0.171 0.000 0.430 107 D N 1.430 121.783 120.400 -0.078 0.000 2.620 107 D HA 0.321 nan 4.640 nan 0.000 0.252 107 D C -1.462 174.764 176.300 -0.124 0.000 1.207 107 D CA -0.437 53.525 54.000 -0.064 0.000 0.884 107 D CB 3.363 44.128 40.800 -0.058 0.000 1.262 107 D HN -0.648 7.639 8.370 -0.138 0.000 0.552 108 T N 0.619 115.130 114.554 -0.071 0.000 3.215 108 T HA 0.387 nan 4.350 nan 0.000 0.271 108 T C 1.373 176.088 174.700 0.026 0.000 1.012 108 T CA -1.223 60.817 62.100 -0.099 0.000 0.899 108 T CB -0.335 68.486 68.868 -0.079 0.000 1.089 108 T HN 0.385 8.620 8.240 -0.009 0.000 0.552 109 N N 3.735 122.444 118.700 0.015 0.000 2.188 109 N HA -0.166 nan 4.740 nan 0.000 0.184 109 N C 1.745 177.288 175.510 0.055 0.000 1.018 109 N CA 2.966 56.039 53.050 0.038 0.000 0.858 109 N CB -0.322 38.175 38.487 0.017 0.000 0.989 109 N HN 0.226 8.811 8.380 -0.017 -0.216 0.426 110 G N -3.658 105.171 108.800 0.048 0.000 3.181 110 G HA2 -0.035 nan 3.960 nan 0.000 0.219 110 G HA3 -0.035 nan 3.960 nan 0.000 0.219 110 G C -0.956 174.057 174.900 0.189 0.000 1.182 110 G CA -0.045 45.100 45.100 0.075 0.000 0.791 110 G HN 0.155 8.451 8.290 0.010 0.000 0.537 111 F N 1.091 121.032 119.950 -0.014 0.000 2.835 111 F HA 0.448 nan 4.527 nan 0.000 0.342 111 F C -2.412 173.443 175.800 0.091 0.000 1.202 111 F CA -2.919 55.096 58.000 0.025 0.000 1.240 111 F CB 0.870 39.837 39.000 -0.055 0.000 1.005 111 F HN -0.637 7.702 8.300 0.211 0.088 0.507 112 E N 0.418 120.667 120.200 0.081 0.000 2.235 112 E HA 0.456 nan 4.350 nan 0.000 0.265 112 E C -1.477 175.121 176.600 -0.004 0.000 0.940 112 E CA -2.748 53.658 56.400 0.009 0.000 0.819 112 E CB 0.313 30.037 29.700 0.040 0.000 1.206 112 E HN -0.439 7.927 8.360 0.119 0.065 0.409 113 P HA 0.078 nan 4.420 nan 0.000 0.236 113 P C 0.660 177.912 177.300 -0.079 0.000 1.177 113 P CA 0.621 63.699 63.100 -0.036 0.000 0.773 113 P CB 0.893 32.579 31.700 -0.024 0.000 0.878 114 T N 2.661 117.130 114.554 -0.141 0.000 2.567 114 T HA -0.495 nan 4.350 nan 0.000 0.261 114 T C 1.708 176.275 174.700 -0.222 0.000 1.123 114 T CA 4.940 66.909 62.100 -0.219 0.000 1.166 114 T CB -0.344 68.231 68.868 -0.488 0.000 0.860 114 T HN -0.199 7.913 8.240 -0.127 0.052 0.436 115 Y N -0.024 119.956 120.300 -0.533 0.000 2.053 115 Y HA -0.444 nan 4.550 nan 0.000 0.277 115 Y C 1.800 177.522 175.900 -0.298 0.000 1.159 115 Y CA 3.032 60.883 58.100 -0.417 0.000 1.125 115 Y CB -0.264 38.087 38.460 -0.183 0.000 0.969 115 Y HN 0.134 8.144 8.280 -0.449 0.000 0.492 116 T N 0.161 114.614 114.554 -0.168 0.000 2.881 116 T HA -0.377 nan 4.350 nan 0.000 0.270 116 T C 1.155 175.744 174.700 -0.185 0.000 1.068 116 T CA 4.158 66.133 62.100 -0.210 0.000 1.131 116 T CB -0.509 68.307 68.868 -0.088 0.000 0.871 116 T HN -0.410 8.239 8.240 -0.020 -0.421 0.479 117 A N -0.876 121.866 122.820 -0.130 0.000 2.132 117 A HA 0.170 nan 4.320 nan 0.000 0.213 117 A C -0.194 177.390 177.584 -0.001 0.000 1.154 117 A CA 0.999 53.008 52.037 -0.047 0.000 0.753 117 A CB 0.441 19.440 19.000 -0.001 0.000 0.826 117 A HN -0.139 7.801 8.150 -0.125 0.135 0.469 118 S N -2.416 113.200 115.700 -0.140 0.000 2.687 118 S HA 0.207 nan 4.470 nan 0.000 0.283 118 S C 0.157 174.511 174.600 -0.411 0.000 1.170 118 S CA -1.589 56.484 58.200 -0.212 0.000 1.008 118 S CB 1.967 65.107 63.200 -0.100 0.000 1.026 118 S HN -0.546 7.455 8.310 -0.249 0.160 0.541 119 T N 1.574 115.860 114.554 -0.448 0.000 3.086 119 T HA 0.186 nan 4.350 nan 0.000 0.250 119 T C -0.764 173.676 174.700 -0.434 0.000 1.074 119 T CA 0.208 62.138 62.100 -0.283 0.000 0.988 119 T CB -0.088 68.792 68.868 0.021 0.000 0.988 119 T HN 0.066 7.857 8.240 -0.748 0.000 0.530 120 F N -0.826 118.688 119.950 -0.728 0.000 2.380 120 F HA 0.190 nan 4.527 nan 0.000 0.325 120 F C -0.831 174.716 175.800 -0.423 0.000 1.136 120 F CA -1.986 55.520 58.000 -0.823 0.000 1.171 120 F CB 1.291 39.610 39.000 -1.135 0.000 1.230 120 F HN -0.906 6.913 8.300 -0.714 0.052 0.554 121 D N 0.621 120.843 120.400 -0.297 0.000 2.490 121 D HA 0.237 nan 4.640 nan 0.000 0.244 121 D C 0.403 176.655 176.300 -0.080 0.000 0.979 121 D CA 2.184 56.081 54.000 -0.171 0.000 0.924 121 D CB 2.228 42.996 40.800 -0.054 0.000 1.075 121 D HN 0.534 8.615 8.370 -0.295 0.112 0.488 122 G N -2.684 105.894 108.800 -0.369 0.000 2.949 122 G HA2 0.715 nan 3.960 nan 0.000 0.285 122 G HA3 0.715 nan 3.960 nan 0.000 0.285 122 G C -3.008 171.532 174.900 -0.601 0.000 1.395 122 G CA -0.811 43.803 45.100 -0.810 0.000 0.901 122 G HN -0.349 7.632 8.290 -0.514 0.000 0.519 123 I N -1.053 118.871 120.570 -1.075 0.000 2.447 123 I HA 0.444 nan 4.170 nan 0.000 0.287 123 I C -1.877 174.032 176.117 -0.347 0.000 1.023 123 I CA -0.718 60.220 61.300 -0.602 0.000 1.083 123 I CB 2.918 40.575 38.000 -0.571 0.000 1.245 123 I HN -0.356 6.681 8.210 -1.955 0.000 0.434 124 L N 7.865 128.937 121.223 -0.252 0.000 2.277 124 L HA 0.543 nan 4.340 nan 0.000 0.284 124 L C -1.277 175.483 176.870 -0.183 0.000 1.028 124 L CA -1.907 52.727 54.840 -0.343 0.000 0.835 124 L CB 2.418 44.058 42.059 -0.698 0.000 1.215 124 L HN 0.645 8.756 8.230 -0.198 0.000 0.425 125 G N 4.314 113.075 108.800 -0.066 0.000 2.406 125 G HA2 0.121 nan 3.960 nan 0.000 0.251 125 G HA3 0.121 nan 3.960 nan 0.000 0.251 125 G C -1.398 173.479 174.900 -0.038 0.000 1.271 125 G CA -0.183 44.919 45.100 0.003 0.000 0.859 125 G HN 0.264 8.538 8.290 -0.027 0.000 0.540 126 L N 3.348 124.555 121.223 -0.026 0.000 3.218 126 L HA 0.356 nan 4.340 nan 0.000 0.279 126 L C -0.557 176.528 176.870 0.358 0.000 1.287 126 L CA -1.307 53.486 54.840 -0.079 0.000 1.024 126 L CB 0.005 41.704 42.059 -0.600 0.000 1.409 126 L HN 0.633 8.760 8.230 0.025 0.118 0.580 127 G N -0.140 108.862 108.800 0.338 0.000 2.702 127 G HA2 0.439 nan 3.960 nan 0.000 0.254 127 G HA3 0.439 nan 3.960 nan 0.000 0.254 127 G C -1.465 173.536 174.900 0.168 0.000 1.380 127 G CA -1.107 44.225 45.100 0.387 0.000 1.042 127 G HN -0.699 7.650 8.290 0.204 0.063 0.557 128 W N -1.370 119.933 121.300 0.004 0.000 2.381 128 W HA 0.200 nan 4.660 nan 0.000 0.329 128 W C 1.482 178.019 176.519 0.030 0.000 1.157 128 W CA -1.004 56.344 57.345 0.005 0.000 1.240 128 W CB 1.109 30.457 29.460 -0.187 0.000 1.199 128 W HN -0.033 8.272 8.180 0.208 0.000 0.579 129 K N 3.798 124.404 120.400 0.343 0.000 2.052 129 K HA -0.517 nan 4.320 nan 0.000 0.215 129 K C 1.668 178.348 176.600 0.133 0.000 1.053 129 K CA 3.728 60.136 56.287 0.202 0.000 0.934 129 K CB -0.338 32.284 32.500 0.203 0.000 0.717 129 K HN 0.427 8.956 8.250 0.465 0.000 0.450 130 D N -2.078 118.401 120.400 0.132 0.000 2.351 130 D HA -0.211 nan 4.640 nan 0.000 0.216 130 D C 1.475 177.787 176.300 0.021 0.000 0.968 130 D CA 2.488 56.525 54.000 0.061 0.000 0.899 130 D CB -0.454 40.372 40.800 0.043 0.000 0.907 130 D HN -0.079 8.404 8.370 0.189 0.000 0.514 131 L N -1.908 119.321 121.223 0.010 0.000 2.567 131 L HA 0.097 nan 4.340 nan 0.000 0.225 131 L C -0.483 176.358 176.870 -0.048 0.000 1.119 131 L CA -0.189 54.600 54.840 -0.084 0.000 0.871 131 L CB 0.912 42.850 42.059 -0.200 0.000 1.036 131 L HN -0.158 7.913 8.230 0.065 0.197 0.459 132 S N -0.490 115.216 115.700 0.010 0.000 2.646 132 S HA 0.228 nan 4.470 nan 0.000 0.276 132 S C -0.122 174.494 174.600 0.027 0.000 1.222 132 S CA -1.306 56.910 58.200 0.028 0.000 1.014 132 S CB 1.745 64.982 63.200 0.060 0.000 0.991 132 S HN -0.033 8.114 8.310 0.033 0.182 0.533 133 I N 2.970 123.575 120.570 0.059 0.000 2.354 133 I HA 0.021 nan 4.170 nan 0.000 0.292 133 I C 0.217 176.435 176.117 0.169 0.000 0.989 133 I CA -0.181 61.176 61.300 0.095 0.000 1.188 133 I CB 0.534 38.584 38.000 0.085 0.000 1.342 133 I HN 0.494 9.146 8.210 0.075 -0.397 0.457 134 G N 6.618 115.440 108.800 0.037 0.000 2.157 134 G HA2 -0.246 nan 3.960 nan 0.000 0.239 134 G HA3 -0.246 nan 3.960 nan 0.000 0.239 134 G C 0.010 174.809 174.900 -0.168 0.000 0.982 134 G CA -0.379 44.612 45.100 -0.182 0.000 0.650 134 G HN 0.636 8.941 8.290 0.025 0.000 0.527 135 S N -1.665 113.998 115.700 -0.062 0.000 3.310 135 S HA -0.554 nan 4.470 nan 0.000 0.381 135 S C -0.528 174.039 174.600 -0.054 0.000 0.908 135 S CA 1.202 59.380 58.200 -0.037 0.000 1.333 135 S CB -1.860 61.320 63.200 -0.034 0.000 0.931 135 S HN -0.285 7.960 8.310 -0.021 0.053 0.570 136 V N 1.254 121.149 119.914 -0.031 0.000 2.539 136 V HA 0.092 nan 4.120 nan 0.000 0.292 136 V C -0.393 175.733 176.094 0.054 0.000 1.045 136 V CA -0.916 61.359 62.300 -0.041 0.000 0.945 136 V CB 0.932 32.700 31.823 -0.092 0.000 0.993 136 V HN -0.227 7.965 8.190 0.004 0.000 0.464 137 D N 4.625 125.071 120.400 0.078 0.000 2.350 137 D HA 0.291 nan 4.640 nan 0.000 0.249 137 D C -1.383 175.000 176.300 0.137 0.000 1.119 137 D CA -1.473 52.581 54.000 0.092 0.000 0.886 137 D CB 1.507 42.345 40.800 0.065 0.000 1.195 137 D HN 0.081 8.480 8.370 0.049 0.000 0.437 138 P HA -0.051 nan 4.420 nan 0.000 0.264 138 P C 0.293 177.470 177.300 -0.204 0.000 1.183 138 P CA 0.636 63.697 63.100 -0.065 0.000 0.763 138 P CB 0.481 32.030 31.700 -0.252 0.000 0.807 139 I N 3.257 123.642 120.570 -0.309 0.000 2.087 139 I HA -0.582 nan 4.170 nan 0.000 0.240 139 I C 1.675 177.561 176.117 -0.385 0.000 1.054 139 I CA 4.243 65.219 61.300 -0.540 0.000 1.311 139 I CB -0.056 37.571 38.000 -0.621 0.000 1.024 139 I HN 0.467 8.552 8.210 -0.209 0.000 0.402 140 V N -2.766 116.923 119.914 -0.374 0.000 2.490 140 V HA -0.319 nan 4.120 nan 0.000 0.250 140 V C 2.218 178.059 176.094 -0.422 0.000 1.061 140 V CA 3.460 65.564 62.300 -0.327 0.000 1.064 140 V CB -0.757 30.972 31.823 -0.157 0.000 0.670 140 V HN 0.204 8.180 8.190 -0.356 0.000 0.461 141 V N -0.341 119.192 119.914 -0.635 0.000 2.453 141 V HA -0.294 nan 4.120 nan 0.000 0.247 141 V C 1.877 177.838 176.094 -0.221 0.000 1.048 141 V CA 3.497 65.512 62.300 -0.474 0.000 1.049 141 V CB -0.653 30.878 31.823 -0.486 0.000 0.672 141 V HN -0.498 7.132 8.190 -0.730 0.123 0.457 142 E N -0.369 119.719 120.200 -0.186 0.000 2.107 142 E HA -0.209 nan 4.350 nan 0.000 0.191 142 E C 2.633 179.177 176.600 -0.094 0.000 0.982 142 E CA 2.373 58.717 56.400 -0.093 0.000 0.809 142 E CB -0.452 29.226 29.700 -0.037 0.000 0.756 142 E HN 0.218 8.240 8.360 -0.237 0.195 0.459 143 L N -0.307 120.834 121.223 -0.137 0.000 2.042 143 L HA -0.415 nan 4.340 nan 0.000 0.210 143 L C 1.898 178.728 176.870 -0.067 0.000 1.076 143 L CA 3.339 58.117 54.840 -0.103 0.000 0.749 143 L CB -0.485 41.500 42.059 -0.122 0.000 0.893 143 L HN 0.654 8.665 8.230 -0.192 0.104 0.432 144 K N -0.860 119.495 120.400 -0.074 0.000 1.991 144 K HA -0.416 nan 4.320 nan 0.000 0.212 144 K C 2.466 179.052 176.600 -0.023 0.000 1.049 144 K CA 3.052 59.316 56.287 -0.038 0.000 0.932 144 K CB -0.518 31.961 32.500 -0.035 0.000 0.717 144 K HN -0.531 7.652 8.250 -0.112 0.000 0.441 145 N N -0.984 117.700 118.700 -0.027 0.000 2.073 145 N HA -0.339 nan 4.740 nan 0.000 0.199 145 N C 3.125 178.631 175.510 -0.007 0.000 1.023 145 N CA 2.638 55.682 53.050 -0.010 0.000 0.880 145 N CB -0.367 38.115 38.487 -0.009 0.000 1.052 145 N HN -0.465 7.888 8.380 -0.044 0.000 0.449 146 Q N -0.674 119.117 119.800 -0.014 0.000 2.362 146 Q HA -0.081 nan 4.340 nan 0.000 0.215 146 Q C -0.159 175.835 176.000 -0.009 0.000 0.944 146 Q CA 0.274 56.072 55.803 -0.009 0.000 0.964 146 Q CB -1.238 27.492 28.738 -0.013 0.000 0.998 146 Q HN -0.119 8.137 8.270 -0.025 -0.001 0.488 147 N N -1.768 116.928 118.700 -0.006 0.000 2.666 147 N HA -0.433 nan 4.740 nan 0.000 0.249 147 N C -0.071 175.436 175.510 -0.004 0.000 1.063 147 N CA 1.894 54.943 53.050 -0.002 0.000 0.750 147 N CB -1.789 36.700 38.487 0.003 0.000 0.992 147 N HN 0.427 8.613 8.380 -0.005 0.191 0.542 148 K N -4.940 115.453 120.400 -0.012 0.000 2.314 148 K HA -0.051 nan 4.320 nan 0.000 0.198 148 K C -0.476 176.117 176.600 -0.011 0.000 1.045 148 K CA 0.854 57.133 56.287 -0.014 0.000 0.988 148 K CB 1.223 33.708 32.500 -0.024 0.000 0.783 148 K HN -0.148 8.034 8.250 -0.018 0.057 0.484 149 I N -6.496 114.068 120.570 -0.010 0.000 2.722 149 I HA 0.299 nan 4.170 nan 0.000 0.295 149 I C -0.950 175.172 176.117 0.009 0.000 1.161 149 I CA -2.087 59.214 61.300 0.000 0.000 1.032 149 I CB 3.312 41.310 38.000 -0.003 0.000 1.244 149 I HN -0.801 7.370 8.210 -0.014 0.031 0.421 150 E N 0.780 120.992 120.200 0.020 0.000 2.028 150 E HA -0.215 nan 4.350 nan 0.000 0.190 150 E C 0.546 177.169 176.600 0.038 0.000 0.984 150 E CA 1.576 57.992 56.400 0.026 0.000 0.800 150 E CB 0.325 30.042 29.700 0.028 0.000 0.758 150 E HN 0.425 8.798 8.360 0.021 0.000 0.448 151 N N -0.331 118.399 118.700 0.050 0.000 2.419 151 N HA 0.100 nan 4.740 nan 0.000 0.277 151 N C -0.907 174.652 175.510 0.082 0.000 1.006 151 N CA -0.677 52.415 53.050 0.071 0.000 0.923 151 N CB 0.912 39.449 38.487 0.083 0.000 1.140 151 N HN -0.749 7.660 8.380 0.049 0.000 0.488 152 A N 5.307 128.184 122.820 0.094 0.000 3.048 152 A HA 0.139 nan 4.320 nan 0.000 0.264 152 A C -2.229 175.510 177.584 0.259 0.000 1.796 152 A CA -0.100 51.999 52.037 0.103 0.000 1.445 152 A CB -1.405 17.620 19.000 0.042 0.000 1.074 152 A HN 0.472 8.963 8.150 0.096 -0.284 0.621 153 L N -3.534 117.822 121.223 0.221 0.000 2.415 153 L HA 1.064 nan 4.340 nan 0.000 0.256 153 L C -2.564 174.428 176.870 0.204 0.000 1.010 153 L CA -1.490 53.469 54.840 0.198 0.000 0.826 153 L CB 2.883 45.005 42.059 0.105 0.000 1.405 153 L HN -0.206 8.070 8.230 0.162 0.051 0.410 154 F N -4.663 115.305 119.950 0.030 0.000 2.565 154 F HA 0.754 nan 4.527 nan 0.000 0.313 154 F C -1.630 174.133 175.800 -0.062 0.000 1.091 154 F CA -2.614 55.341 58.000 -0.075 0.000 0.915 154 F CB 2.472 41.348 39.000 -0.208 0.000 1.208 154 F HN 0.342 8.374 8.300 -0.447 0.000 0.453 155 T N 3.094 117.707 114.554 0.099 0.000 2.934 155 T HA 0.649 nan 4.350 nan 0.000 0.283 155 T C -1.548 173.110 174.700 -0.069 0.000 1.005 155 T CA -0.061 62.050 62.100 0.019 0.000 1.041 155 T CB 1.632 70.663 68.868 0.271 0.000 1.042 155 T HN 0.454 8.766 8.240 0.121 0.000 0.505 156 F N 3.601 123.519 119.950 -0.053 0.000 2.585 156 F HA 0.347 nan 4.527 nan 0.000 0.319 156 F C -2.293 173.504 175.800 -0.004 0.000 1.165 156 F CA -0.788 57.211 58.000 -0.002 0.000 0.949 156 F CB 4.720 43.767 39.000 0.078 0.000 1.218 156 F HN 0.040 8.203 8.300 -0.228 0.000 0.453 157 Y N 5.504 125.829 120.300 0.041 0.000 2.426 157 Y HA 0.333 nan 4.550 nan 0.000 0.325 157 Y C -2.197 173.658 175.900 -0.075 0.000 0.989 157 Y CA -2.105 55.996 58.100 0.003 0.000 1.284 157 Y CB 1.933 40.220 38.460 -0.289 0.000 1.104 157 Y HN 0.628 9.018 8.280 0.183 0.000 0.481 158 L N 8.136 129.141 121.223 -0.364 0.000 2.453 158 L HA 0.007 nan 4.340 nan 0.000 0.272 158 L C -1.742 174.880 176.870 -0.414 0.000 1.182 158 L CA -1.241 53.307 54.840 -0.486 0.000 0.858 158 L CB -0.952 40.878 42.059 -0.381 0.000 1.120 158 L HN 0.305 8.368 8.230 -0.279 0.000 0.474 159 P HA 0.046 nan 4.420 nan 0.000 0.275 159 P C -2.105 174.975 177.300 -0.366 0.000 1.228 159 P CA -0.550 62.373 63.100 -0.294 0.000 0.786 159 P CB 1.110 32.708 31.700 -0.170 0.000 0.927 160 V N 1.571 121.091 119.914 -0.656 0.000 2.257 160 V HA 0.301 nan 4.120 nan 0.000 0.269 160 V C 0.989 176.944 176.094 -0.233 0.000 1.040 160 V CA -1.490 60.581 62.300 -0.380 0.000 0.813 160 V CB -0.335 31.273 31.823 -0.359 0.000 1.065 160 V HN 0.139 7.660 8.190 -1.115 0.000 0.457 161 H N 8.858 127.815 119.070 -0.189 0.000 1.455 161 H HA -0.521 nan 4.556 nan 0.000 0.090 161 H C 1.222 176.487 175.328 -0.104 0.000 1.011 161 H CA 3.545 59.519 56.048 -0.123 0.000 1.901 161 H CB -0.106 29.602 29.762 -0.091 0.000 2.257 161 H HN 0.044 8.463 8.280 0.014 -0.131 0.961 162 D N 0.748 120.997 120.400 -0.252 0.000 2.368 162 D HA -0.064 nan 4.640 nan 0.000 0.250 162 D C -0.060 176.179 176.300 -0.102 0.000 1.142 162 D CA 1.048 54.909 54.000 -0.231 0.000 0.925 162 D CB -0.619 40.112 40.800 -0.116 0.000 0.896 162 D HN 0.281 8.661 8.370 0.017 0.000 0.525 163 K N -1.572 118.768 120.400 -0.099 0.000 2.274 163 K HA 0.047 nan 4.320 nan 0.000 0.219 163 K C -0.686 175.959 176.600 0.075 0.000 1.058 163 K CA 1.130 57.418 56.287 0.001 0.000 0.920 163 K CB 2.689 35.215 32.500 0.042 0.000 1.124 163 K HN 0.341 8.267 8.250 -0.163 0.226 0.464 164 H N -4.922 114.173 119.070 0.042 0.000 3.037 164 H HA 0.292 nan 4.556 nan 0.000 0.355 164 H C -1.337 174.031 175.328 0.066 0.000 1.263 164 H CA -1.324 54.779 56.048 0.090 0.000 1.129 164 H CB 2.765 32.642 29.762 0.192 0.000 1.861 164 H HN -0.526 7.461 8.280 -0.488 0.000 0.546 165 T N -2.092 112.565 114.554 0.172 0.000 2.771 165 T HA 0.387 nan 4.350 nan 0.000 0.290 165 T C 0.060 174.860 174.700 0.168 0.000 1.005 165 T CA -1.506 60.611 62.100 0.028 0.000 0.944 165 T CB 0.647 69.472 68.868 -0.072 0.000 1.147 165 T HN 0.308 8.694 8.240 0.242 0.000 0.534 166 G N -1.341 107.408 108.800 -0.084 0.000 2.816 166 G HA2 0.659 nan 3.960 nan 0.000 0.288 166 G HA3 0.659 nan 3.960 nan 0.000 0.288 166 G C -2.883 171.804 174.900 -0.356 0.000 1.334 166 G CA -0.871 44.271 45.100 0.070 0.000 0.978 166 G HN -0.347 7.798 8.290 -0.242 0.000 0.493 167 F N -3.168 116.807 119.950 0.041 0.000 2.601 167 F HA 0.474 nan 4.527 nan 0.000 0.309 167 F C -1.853 173.857 175.800 -0.149 0.000 1.089 167 F CA -0.904 57.061 58.000 -0.058 0.000 0.940 167 F CB 5.255 44.230 39.000 -0.042 0.000 1.273 167 F HN -0.121 8.283 8.300 0.174 0.000 0.450 168 L N 3.655 124.908 121.223 0.049 0.000 2.371 168 L HA 0.525 nan 4.340 nan 0.000 0.262 168 L C -1.544 175.303 176.870 -0.038 0.000 1.054 168 L CA -1.872 52.833 54.840 -0.225 0.000 0.924 168 L CB 0.749 42.603 42.059 -0.342 0.000 1.295 168 L HN 0.390 8.598 8.230 0.143 0.108 0.441 169 T N 9.078 123.656 114.554 0.040 0.000 2.884 169 T HA 0.175 nan 4.350 nan 0.000 0.298 169 T C -1.311 173.430 174.700 0.069 0.000 0.998 169 T CA 1.113 63.289 62.100 0.128 0.000 1.124 169 T CB 0.248 69.278 68.868 0.271 0.000 0.931 169 T HN 0.031 8.282 8.240 0.019 0.000 0.531 170 I N 4.960 125.563 120.570 0.055 0.000 2.382 170 I HA 0.252 nan 4.170 nan 0.000 0.285 170 I C 0.011 176.166 176.117 0.063 0.000 1.007 170 I CA -1.161 60.167 61.300 0.047 0.000 1.142 170 I CB 1.000 38.985 38.000 -0.025 0.000 1.289 170 I HN 0.418 8.627 8.210 0.058 0.036 0.453 171 G N 5.439 114.296 108.800 0.095 0.000 2.201 171 G HA2 -0.308 nan 3.960 nan 0.000 0.212 171 G HA3 -0.308 nan 3.960 nan 0.000 0.212 171 G C -1.883 173.073 174.900 0.093 0.000 0.994 171 G CA 0.281 45.429 45.100 0.081 0.000 0.644 171 G HN 0.899 9.267 8.290 0.130 0.000 0.508 172 G N -2.877 105.994 108.800 0.120 0.000 2.576 172 G HA2 0.228 nan 3.960 nan 0.000 0.290 172 G HA3 0.228 nan 3.960 nan 0.000 0.290 172 G C -2.370 172.647 174.900 0.195 0.000 1.442 172 G CA -0.483 44.696 45.100 0.132 0.000 0.792 172 G HN -0.702 7.669 8.290 0.135 0.000 0.491 173 I N -0.453 120.244 120.570 0.210 0.000 2.330 173 I HA 0.018 nan 4.170 nan 0.000 0.289 173 I C -1.011 175.250 176.117 0.241 0.000 1.001 173 I CA -0.442 61.047 61.300 0.314 0.000 1.193 173 I CB 1.645 39.842 38.000 0.328 0.000 1.345 173 I HN 0.171 8.483 8.210 0.170 0.000 0.461 174 E N 8.123 128.469 120.200 0.243 0.000 2.081 174 E HA 0.109 nan 4.350 nan 0.000 0.281 174 E C 0.284 176.763 176.600 -0.201 0.000 0.986 174 E CA -0.966 55.394 56.400 -0.066 0.000 0.796 174 E CB 0.770 30.260 29.700 -0.349 0.000 1.085 174 E HN 0.482 9.114 8.360 0.453 0.000 0.398 175 E N 6.319 126.383 120.200 -0.228 0.000 2.331 175 E HA -0.423 nan 4.350 nan 0.000 0.199 175 E C 1.125 177.373 176.600 -0.586 0.000 1.008 175 E CA 3.073 59.172 56.400 -0.501 0.000 0.843 175 E CB 0.019 29.464 29.700 -0.426 0.000 0.761 175 E HN 0.632 8.905 8.360 -0.146 0.000 0.507 176 R N -2.953 117.187 120.500 -0.601 0.000 2.159 176 R HA -0.236 nan 4.340 nan 0.000 0.237 176 R C 1.414 177.350 176.300 -0.606 0.000 1.131 176 R CA 2.391 58.111 56.100 -0.633 0.000 0.982 176 R CB -0.835 29.008 30.300 -0.762 0.000 0.868 176 R HN 0.025 7.889 8.270 -0.590 0.052 0.453 177 F N -3.532 116.122 119.950 -0.492 0.000 2.387 177 F HA -0.012 nan 4.527 nan 0.000 0.294 177 F C -1.123 174.466 175.800 -0.352 0.000 1.093 177 F CA 0.827 58.468 58.000 -0.598 0.000 1.420 177 F CB 0.762 39.397 39.000 -0.608 0.000 1.086 177 F HN -0.357 7.473 8.300 -0.720 0.038 0.531 178 Y N -5.435 114.634 120.300 -0.386 0.000 2.509 178 Y HA 0.554 nan 4.550 nan 0.000 0.341 178 Y C -1.785 174.058 175.900 -0.094 0.000 1.038 178 Y CA -3.635 54.337 58.100 -0.214 0.000 1.089 178 Y CB 2.452 40.729 38.460 -0.305 0.000 1.241 178 Y HN -0.800 7.073 8.280 -0.516 0.097 0.468 179 E N 2.059 122.322 120.200 0.105 0.000 2.191 179 E HA 0.287 nan 4.350 nan 0.000 0.274 179 E C -0.695 176.010 176.600 0.174 0.000 0.948 179 E CA -1.539 54.886 56.400 0.041 0.000 0.802 179 E CB 3.145 32.872 29.700 0.044 0.000 1.137 179 E HN 0.716 9.095 8.360 0.221 0.114 0.397 180 G N 3.409 112.275 108.800 0.110 0.000 2.855 180 G HA2 -0.327 nan 3.960 nan 0.000 0.352 180 G HA3 -0.327 nan 3.960 nan 0.000 0.352 180 G C -2.833 172.229 174.900 0.271 0.000 1.415 180 G CA -0.930 44.265 45.100 0.158 0.000 0.871 180 G HN 0.225 8.529 8.290 0.023 0.000 0.543 181 P HA 0.053 nan 4.420 nan 0.000 0.274 181 P C -1.276 176.138 177.300 0.190 0.000 1.231 181 P CA -0.380 62.859 63.100 0.231 0.000 0.790 181 P CB 0.897 32.689 31.700 0.153 0.000 0.951 182 L N 0.813 122.105 121.223 0.116 0.000 2.375 182 L HA 0.225 nan 4.340 nan 0.000 0.271 182 L C 0.102 176.956 176.870 -0.027 0.000 1.107 182 L CA -0.333 54.450 54.840 -0.096 0.000 0.806 182 L CB 1.394 43.301 42.059 -0.254 0.000 1.146 182 L HN 0.170 8.512 8.230 0.186 0.000 0.447 183 T N 3.667 118.151 114.554 -0.117 0.000 2.848 183 T HA 0.311 nan 4.350 nan 0.000 0.285 183 T C -1.724 172.873 174.700 -0.171 0.000 0.995 183 T CA -0.795 61.311 62.100 0.010 0.000 0.970 183 T CB 1.996 70.952 68.868 0.146 0.000 0.976 183 T HN 0.329 8.455 8.240 -0.190 0.000 0.441 184 Y N 2.671 122.993 120.300 0.037 0.000 2.342 184 Y HA 0.426 nan 4.550 nan 0.000 0.334 184 Y C -0.445 175.468 175.900 0.022 0.000 1.067 184 Y CA -1.283 56.821 58.100 0.007 0.000 1.128 184 Y CB 1.786 40.253 38.460 0.013 0.000 1.200 184 Y HN 0.358 8.828 8.280 0.315 0.000 0.464 185 E N 3.973 124.234 120.200 0.101 0.000 2.186 185 E HA 0.271 nan 4.350 nan 0.000 0.255 185 E C -0.930 175.716 176.600 0.076 0.000 0.881 185 E CA -2.118 54.322 56.400 0.067 0.000 0.752 185 E CB 1.394 31.090 29.700 -0.007 0.000 1.176 185 E HN 0.972 9.249 8.360 0.043 0.109 0.421 186 K N 3.820 124.265 120.400 0.075 0.000 2.436 186 K HA -0.046 nan 4.320 nan 0.000 0.275 186 K C -0.045 176.564 176.600 0.015 0.000 0.999 186 K CA -0.064 56.259 56.287 0.060 0.000 0.980 186 K CB 0.210 32.726 32.500 0.027 0.000 0.919 186 K HN 0.595 8.887 8.250 0.071 0.000 0.484 187 L N 1.311 122.542 121.223 0.014 0.000 2.461 187 L HA -0.131 nan 4.340 nan 0.000 0.272 187 L C 0.716 177.498 176.870 -0.146 0.000 1.197 187 L CA 0.620 55.424 54.840 -0.060 0.000 0.836 187 L CB 0.013 41.992 42.059 -0.132 0.000 1.105 187 L HN -0.080 8.186 8.230 0.060 0.000 0.477 188 N N 1.195 119.782 118.700 -0.189 0.000 2.299 188 N HA -0.001 nan 4.740 nan 0.000 0.187 188 N C -0.344 174.747 175.510 -0.698 0.000 1.099 188 N CA 0.568 53.407 53.050 -0.352 0.000 0.867 188 N CB 1.599 39.925 38.487 -0.268 0.000 0.974 188 N HN 0.618 8.921 8.380 -0.129 0.000 0.477 189 H N -0.836 118.129 119.070 -0.175 0.000 3.094 189 H HA 0.124 nan 4.556 nan 0.000 0.346 189 H C -1.507 173.559 175.328 -0.437 0.000 1.238 189 H CA -0.138 55.776 56.048 -0.223 0.000 1.209 189 H CB 3.493 33.179 29.762 -0.127 0.000 1.911 189 H HN -0.862 7.244 8.280 -0.205 0.051 0.540 190 D N 4.149 124.297 120.400 -0.421 0.000 2.767 190 D HA 0.206 nan 4.640 nan 0.000 0.241 190 D C -1.372 174.636 176.300 -0.487 0.000 1.187 190 D CA 0.407 53.785 54.000 -1.037 0.000 0.999 190 D CB -1.273 39.003 40.800 -0.872 0.000 1.042 190 D HN 0.355 8.596 8.370 -0.214 0.000 0.510 191 L N -0.662 120.388 121.223 -0.289 0.000 3.794 191 L HA 0.303 nan 4.340 nan 0.000 0.185 191 L C -1.845 175.070 176.870 0.076 0.000 1.179 191 L CA 0.290 55.134 54.840 0.007 0.000 0.903 191 L CB 2.173 44.306 42.059 0.124 0.000 1.582 191 L HN -0.781 7.166 8.230 -0.388 0.051 0.677 192 Y N -4.046 116.268 120.300 0.024 0.000 2.496 192 Y HA 0.208 nan 4.550 nan 0.000 0.325 192 Y C 1.147 177.046 175.900 -0.002 0.000 1.271 192 Y CA -0.558 57.606 58.100 0.106 0.000 1.368 192 Y CB 1.236 39.780 38.460 0.139 0.000 1.415 192 Y HN -0.852 7.915 8.280 0.447 -0.219 0.527 193 W N 0.391 121.968 121.300 0.460 0.000 1.664 193 W HA 0.075 nan 4.660 nan 0.000 0.428 193 W C -1.431 175.189 176.519 0.167 0.000 0.726 193 W CA -0.819 56.738 57.345 0.354 0.000 1.774 193 W CB -1.733 27.999 29.460 0.453 0.000 1.801 193 W HN 0.746 9.357 8.180 0.719 0.000 0.243 194 Q N 0.858 120.757 119.800 0.166 0.000 2.372 194 Q HA 0.691 nan 4.340 nan 0.000 0.259 194 Q C -1.224 174.771 176.000 -0.009 0.000 0.993 194 Q CA -1.616 54.213 55.803 0.043 0.000 0.854 194 Q CB 0.773 29.520 28.738 0.014 0.000 1.231 194 Q HN 0.080 8.366 8.270 0.087 0.037 0.462 195 I N -2.071 118.471 120.570 -0.047 0.000 2.822 195 I HA 0.770 nan 4.170 nan 0.000 0.312 195 I C -1.340 174.726 176.117 -0.085 0.000 1.011 195 I CA -2.776 58.486 61.300 -0.063 0.000 1.105 195 I CB 2.590 40.547 38.000 -0.072 0.000 1.291 195 I HN 0.358 8.523 8.210 -0.074 0.000 0.474 196 T N 3.078 117.592 114.554 -0.066 0.000 2.794 196 T HA 0.599 nan 4.350 nan 0.000 0.280 196 T C -0.617 174.061 174.700 -0.038 0.000 0.987 196 T CA 0.206 62.272 62.100 -0.057 0.000 0.993 196 T CB -0.026 68.814 68.868 -0.046 0.000 0.939 196 T HN 0.202 8.409 8.240 -0.054 0.000 0.449 197 L N 4.203 125.403 121.223 -0.039 0.000 2.403 197 L HA 0.567 nan 4.340 nan 0.000 0.253 197 L C -2.080 174.795 176.870 0.007 0.000 1.045 197 L CA -1.484 53.359 54.840 0.005 0.000 0.845 197 L CB 4.709 46.791 42.059 0.037 0.000 1.447 197 L HN 0.556 8.752 8.230 -0.058 0.000 0.411 198 D N -0.302 120.116 120.400 0.030 0.000 2.232 198 D HA 0.306 nan 4.640 nan 0.000 0.242 198 D C -1.327 174.963 176.300 -0.016 0.000 1.093 198 D CA -0.628 53.380 54.000 0.013 0.000 0.845 198 D CB 1.196 42.010 40.800 0.024 0.000 1.124 198 D HN -0.165 8.233 8.370 0.046 0.000 0.467 199 A N 3.422 126.185 122.820 -0.096 0.000 2.290 199 A HA 0.362 nan 4.320 nan 0.000 0.310 199 A C -2.364 175.199 177.584 -0.035 0.000 1.202 199 A CA -1.151 50.708 52.037 -0.298 0.000 0.837 199 A CB 1.849 20.435 19.000 -0.689 0.000 1.139 199 A HN 0.332 8.448 8.150 -0.058 0.000 0.509 200 H N 3.732 122.682 119.070 -0.201 0.000 3.096 200 H HA 0.332 nan 4.556 nan 0.000 0.335 200 H C -1.496 173.781 175.328 -0.085 0.000 0.990 200 H CA -0.365 55.646 56.048 -0.062 0.000 1.393 200 H CB 2.776 32.483 29.762 -0.093 0.000 1.742 200 H HN -0.156 7.926 8.280 -0.331 0.000 0.501 201 V N 5.428 125.311 119.914 -0.051 0.000 3.149 201 V HA 0.121 nan 4.120 nan 0.000 0.217 201 V C 0.619 176.657 176.094 -0.094 0.000 1.152 201 V CA 1.046 63.274 62.300 -0.119 0.000 1.286 201 V CB 0.688 32.347 31.823 -0.273 0.000 1.179 201 V HN 0.295 8.366 8.190 -0.198 0.000 0.509 202 G N -1.443 107.228 108.800 -0.214 0.000 3.142 202 G HA2 0.066 nan 3.960 nan 0.000 0.178 202 G HA3 0.066 nan 3.960 nan 0.000 0.178 202 G C -0.873 173.930 174.900 -0.162 0.000 1.941 202 G CA 0.939 45.958 45.100 -0.135 0.000 0.902 202 G HN -0.250 7.847 8.290 -0.321 0.000 0.517 203 N N -0.236 118.338 118.700 -0.210 0.000 2.328 203 N HA 0.066 nan 4.740 nan 0.000 0.247 203 N C -1.264 174.031 175.510 -0.359 0.000 1.165 203 N CA -0.726 52.175 53.050 -0.249 0.000 0.873 203 N CB 0.418 38.851 38.487 -0.090 0.000 1.125 203 N HN 0.133 8.400 8.380 -0.189 0.000 0.513 204 I N -0.233 120.075 120.570 -0.436 0.000 2.352 204 I HA -0.019 nan 4.170 nan 0.000 0.290 204 I C -1.742 174.144 176.117 -0.386 0.000 1.036 204 I CA -0.188 60.870 61.300 -0.402 0.000 1.336 204 I CB 0.665 38.304 38.000 -0.602 0.000 1.407 204 I HN -0.263 7.662 8.210 -0.439 0.022 0.497 205 M N 7.224 126.709 119.600 -0.192 0.000 2.326 205 M HA 0.422 nan 4.480 nan 0.000 0.292 205 M C -1.881 174.481 176.300 0.103 0.000 1.081 205 M CA -0.886 54.384 55.300 -0.050 0.000 0.919 205 M CB 3.161 35.723 32.600 -0.064 0.000 1.634 205 M HN 0.253 8.456 8.290 -0.145 0.000 0.451 206 L N 7.974 129.319 121.223 0.202 0.000 2.408 206 L HA 0.487 nan 4.340 nan 0.000 0.257 206 L C -1.836 175.094 176.870 0.100 0.000 1.053 206 L CA -1.831 53.125 54.840 0.193 0.000 0.922 206 L CB 0.963 43.221 42.059 0.333 0.000 1.261 206 L HN 0.759 9.011 8.230 0.214 0.107 0.458 207 E N 3.208 123.451 120.200 0.071 0.000 2.398 207 E HA -0.128 nan 4.350 nan 0.000 0.263 207 E C -0.409 176.213 176.600 0.036 0.000 1.046 207 E CA -0.042 56.385 56.400 0.046 0.000 0.908 207 E CB 0.118 29.842 29.700 0.040 0.000 0.963 207 E HN 0.179 8.581 8.360 0.071 0.000 0.431 208 K N -2.895 117.517 120.400 0.019 0.000 3.129 208 K HA -0.517 nan 4.320 nan 0.000 0.273 208 K C -1.031 175.575 176.600 0.009 0.000 1.123 208 K CA 0.398 56.690 56.287 0.009 0.000 0.800 208 K CB -2.417 30.090 32.500 0.011 0.000 1.238 208 K HN 0.547 9.111 8.250 0.016 -0.304 0.492 209 A N -3.076 119.749 122.820 0.007 0.000 2.425 209 A HA 0.067 nan 4.320 nan 0.000 0.242 209 A C -0.761 176.810 177.584 -0.020 0.000 1.077 209 A CA -0.029 52.022 52.037 0.023 0.000 0.781 209 A CB 1.144 20.165 19.000 0.036 0.000 1.020 209 A HN -0.304 7.817 8.150 -0.003 0.027 0.494 210 N N -0.842 117.846 118.700 -0.020 0.000 2.488 210 N HA 0.306 nan 4.740 nan 0.000 0.274 210 N C -1.533 173.897 175.510 -0.134 0.000 1.111 210 N CA 0.003 53.003 53.050 -0.084 0.000 0.974 210 N CB 1.704 40.123 38.487 -0.114 0.000 1.089 210 N HN -0.217 8.170 8.380 0.013 0.000 0.465 211 C N 6.512 125.703 119.300 -0.183 0.000 2.321 211 C HA 0.499 nan 4.460 nan 0.000 0.323 211 C C -1.146 173.693 174.990 -0.251 0.000 1.191 211 C CA -1.198 57.657 59.018 -0.271 0.000 1.455 211 C CB 1.013 28.532 27.740 -0.369 0.000 2.083 211 C HN 0.737 8.876 8.230 -0.152 0.000 0.442 212 I N 6.097 126.512 120.570 -0.259 0.000 2.297 212 I HA 0.282 nan 4.170 nan 0.000 0.291 212 I C -0.918 175.147 176.117 -0.087 0.000 1.033 212 I CA -0.398 60.816 61.300 -0.143 0.000 1.253 212 I CB 0.975 38.855 38.000 -0.201 0.000 1.396 212 I HN 0.488 8.521 8.210 -0.295 0.000 0.476 213 V N 9.520 129.441 119.914 0.013 0.000 2.364 213 V HA -0.127 nan 4.120 nan 0.000 0.252 213 V C -1.247 174.997 176.094 0.252 0.000 1.075 213 V CA 0.258 62.586 62.300 0.047 0.000 1.033 213 V CB -1.880 29.973 31.823 0.050 0.000 1.116 213 V HN 0.298 8.541 8.190 0.088 0.000 0.488 214 D N 7.584 128.074 120.400 0.151 0.000 2.408 214 D HA 0.274 nan 4.640 nan 0.000 0.243 214 D C 0.800 177.153 176.300 0.088 0.000 1.075 214 D CA -1.604 52.498 54.000 0.171 0.000 0.832 214 D CB 2.306 43.211 40.800 0.175 0.000 1.162 214 D HN -0.217 8.188 8.370 0.060 0.000 0.515 215 S N 7.108 122.811 115.700 0.005 0.000 2.470 215 S HA 0.060 nan 4.470 nan 0.000 0.225 215 S C 1.378 175.884 174.600 -0.156 0.000 1.006 215 S CA 2.053 60.184 58.200 -0.115 0.000 0.934 215 S CB 0.458 63.423 63.200 -0.391 0.000 0.778 215 S HN 0.656 8.977 8.310 0.018 0.000 0.517 216 G N 1.951 110.700 108.800 -0.085 0.000 2.744 216 G HA2 0.051 nan 3.960 nan 0.000 0.211 216 G HA3 0.051 nan 3.960 nan 0.000 0.211 216 G C -0.911 173.972 174.900 -0.029 0.000 1.143 216 G CA 0.135 45.176 45.100 -0.098 0.000 0.788 216 G HN -0.430 8.160 8.290 -0.014 -0.309 0.534 217 T N 4.055 118.623 114.554 0.024 0.000 2.749 217 T HA 0.285 nan 4.350 nan 0.000 0.287 217 T C 0.330 175.062 174.700 0.054 0.000 0.970 217 T CA -0.183 61.955 62.100 0.063 0.000 0.980 217 T CB 0.792 69.717 68.868 0.095 0.000 0.924 217 T HN -0.913 7.284 8.240 0.028 0.060 0.456 218 S N 6.451 122.188 115.700 0.062 0.000 2.453 218 S HA -0.173 nan 4.470 nan 0.000 0.231 218 S C -0.810 173.848 174.600 0.096 0.000 1.005 218 S CA 2.813 61.057 58.200 0.072 0.000 0.949 218 S CB -0.045 63.201 63.200 0.076 0.000 0.774 218 S HN 0.707 9.059 8.310 0.069 0.000 0.510 219 A N 0.118 122.998 122.820 0.100 0.000 2.312 219 A HA 0.336 nan 4.320 nan 0.000 0.310 219 A C -2.007 175.629 177.584 0.086 0.000 1.139 219 A CA -1.616 50.487 52.037 0.111 0.000 0.886 219 A CB 2.778 21.852 19.000 0.123 0.000 1.350 219 A HN -0.846 7.320 8.150 0.095 0.041 0.479 220 I N -1.439 119.171 120.570 0.067 0.000 2.307 220 I HA 0.206 nan 4.170 nan 0.000 0.289 220 I C -0.627 175.495 176.117 0.008 0.000 1.021 220 I CA -1.860 59.435 61.300 -0.008 0.000 1.224 220 I CB -0.680 37.235 38.000 -0.142 0.000 1.376 220 I HN -0.253 8.013 8.210 0.093 0.000 0.470 221 T N 9.532 124.085 114.554 -0.002 0.000 2.904 221 T HA 0.461 nan 4.350 nan 0.000 0.290 221 T C -1.062 173.535 174.700 -0.171 0.000 1.018 221 T CA 0.511 62.604 62.100 -0.012 0.000 1.075 221 T CB 1.019 69.915 68.868 0.047 0.000 0.986 221 T HN 0.112 8.346 8.240 -0.011 0.000 0.523 222 V N 2.835 122.609 119.914 -0.232 0.000 2.932 222 V HA 0.421 nan 4.120 nan 0.000 0.307 222 V C -2.602 173.261 176.094 -0.385 0.000 1.147 222 V CA -2.885 59.066 62.300 -0.582 0.000 0.951 222 V CB 4.093 35.767 31.823 -0.248 0.000 1.031 222 V HN 0.608 8.741 8.190 -0.095 0.000 0.426 223 P HA 0.105 nan 4.420 nan 0.000 0.263 223 P C 0.807 178.099 177.300 -0.014 0.000 1.195 223 P CA 0.173 63.180 63.100 -0.155 0.000 0.762 223 P CB -0.010 31.624 31.700 -0.109 0.000 0.799 224 T N 7.042 121.610 114.554 0.023 0.000 2.653 224 T HA -0.500 nan 4.350 nan 0.000 0.267 224 T C 1.776 176.508 174.700 0.053 0.000 1.037 224 T CA 5.328 67.454 62.100 0.043 0.000 1.159 224 T CB -0.424 68.473 68.868 0.048 0.000 0.859 224 T HN 0.194 8.625 8.240 0.026 -0.175 0.449 225 D N 1.111 121.551 120.400 0.067 0.000 2.144 225 D HA -0.263 nan 4.640 nan 0.000 0.199 225 D C 1.460 177.798 176.300 0.064 0.000 0.984 225 D CA 2.900 56.933 54.000 0.056 0.000 0.834 225 D CB -0.204 40.633 40.800 0.062 0.000 0.955 225 D HN -0.094 8.318 8.370 0.069 0.000 0.465 226 F N 0.568 120.494 119.950 -0.040 0.000 2.102 226 F HA -0.341 nan 4.527 nan 0.000 0.298 226 F C 1.453 177.210 175.800 -0.071 0.000 1.105 226 F CA 3.427 61.406 58.000 -0.035 0.000 1.239 226 F CB 0.152 39.140 39.000 -0.019 0.000 0.991 226 F HN -0.560 7.796 8.300 0.251 0.094 0.474 227 L N -0.650 120.676 121.223 0.172 0.000 1.989 227 L HA -0.523 nan 4.340 nan 0.000 0.211 227 L C 1.539 178.350 176.870 -0.097 0.000 1.071 227 L CA 3.595 58.447 54.840 0.020 0.000 0.749 227 L CB -0.501 41.540 42.059 -0.031 0.000 0.890 227 L HN -0.158 8.119 8.230 0.188 0.066 0.431 228 N N -1.022 117.636 118.700 -0.071 0.000 2.223 228 N HA -0.288 nan 4.740 nan 0.000 0.185 228 N C 2.100 177.544 175.510 -0.110 0.000 1.016 228 N CA 2.833 55.832 53.050 -0.083 0.000 0.863 228 N CB -0.318 38.144 38.487 -0.041 0.000 0.983 228 N HN -0.008 8.357 8.380 -0.025 0.000 0.429 229 K N -0.980 119.334 120.400 -0.142 0.000 2.186 229 K HA -0.093 nan 4.320 nan 0.000 0.202 229 K C 2.025 178.486 176.600 -0.232 0.000 1.052 229 K CA 2.138 58.314 56.287 -0.184 0.000 0.965 229 K CB 0.394 32.761 32.500 -0.222 0.000 0.746 229 K HN -0.157 7.904 8.250 -0.132 0.109 0.457 230 M N 1.338 120.765 119.600 -0.289 0.000 2.086 230 M HA -0.308 nan 4.480 nan 0.000 0.261 230 M C 1.284 177.473 176.300 -0.186 0.000 1.067 230 M CA 3.793 58.921 55.300 -0.288 0.000 1.116 230 M CB 0.487 32.920 32.600 -0.279 0.000 1.348 230 M HN -0.044 8.075 8.290 -0.284 0.000 0.407 231 L N -5.002 116.123 121.223 -0.162 0.000 2.682 231 L HA -0.075 nan 4.340 nan 0.000 0.240 231 L C 0.694 177.506 176.870 -0.095 0.000 1.178 231 L CA 0.104 54.868 54.840 -0.126 0.000 0.970 231 L CB -1.564 40.395 42.059 -0.168 0.000 1.179 231 L HN -0.456 7.669 8.230 -0.175 0.000 0.435 232 Q N -1.359 118.381 119.800 -0.100 0.000 2.061 232 Q HA -0.117 nan 4.340 nan 0.000 0.195 232 Q C 1.288 177.251 176.000 -0.061 0.000 0.967 232 Q CA 1.914 57.670 55.803 -0.078 0.000 0.829 232 Q CB -0.036 28.652 28.738 -0.084 0.000 0.900 232 Q HN -0.614 7.487 8.270 -0.122 0.096 0.450 233 N N -2.346 116.316 118.700 -0.064 0.000 2.373 233 N HA 0.071 nan 4.740 nan 0.000 0.181 233 N C -0.591 174.897 175.510 -0.037 0.000 1.082 233 N CA -0.200 52.821 53.050 -0.048 0.000 0.885 233 N CB 1.035 39.493 38.487 -0.048 0.000 0.977 233 N HN 0.022 8.355 8.380 -0.078 0.000 0.462 234 L N -2.452 118.749 121.223 -0.037 0.000 2.468 234 L HA -0.057 nan 4.340 nan 0.000 0.253 234 L C 0.446 177.305 176.870 -0.018 0.000 1.237 234 L CA 0.595 55.422 54.840 -0.021 0.000 0.823 234 L CB 0.405 42.457 42.059 -0.012 0.000 1.124 234 L HN -0.436 7.723 8.230 -0.050 0.042 0.504 235 D N 0.795 121.189 120.400 -0.010 0.000 3.133 235 D HA 0.088 nan 4.640 nan 0.000 0.288 235 D C -1.452 174.842 176.300 -0.009 0.000 1.346 235 D CA 0.002 53.995 54.000 -0.012 0.000 0.934 235 D CB -1.401 39.392 40.800 -0.012 0.000 1.042 235 D HN -0.090 8.483 8.370 -0.004 -0.205 0.506 236 V N 0.158 120.069 119.914 -0.005 0.000 2.439 236 V HA 0.178 nan 4.120 nan 0.000 0.282 236 V C -0.467 175.629 176.094 0.005 0.000 1.039 236 V CA -0.844 61.461 62.300 0.008 0.000 0.913 236 V CB 1.458 33.297 31.823 0.026 0.000 0.983 236 V HN -0.644 7.473 8.190 -0.011 0.067 0.460 237 I N 8.355 128.919 120.570 -0.010 0.000 2.328 237 I HA 0.224 nan 4.170 nan 0.000 0.287 237 I C -1.636 174.475 176.117 -0.009 0.000 1.012 237 I CA -0.808 60.477 61.300 -0.025 0.000 1.195 237 I CB 1.391 39.351 38.000 -0.067 0.000 1.350 237 I HN 0.525 8.717 8.210 -0.028 0.000 0.464 238 K N 7.781 128.222 120.400 0.068 0.000 2.248 238 K HA 0.210 nan 4.320 nan 0.000 0.281 238 K C -0.889 175.731 176.600 0.034 0.000 1.054 238 K CA -0.749 55.622 56.287 0.140 0.000 0.903 238 K CB 0.951 33.634 32.500 0.304 0.000 1.077 238 K HN 0.090 8.374 8.250 0.056 0.000 0.474 239 V N 8.484 128.407 119.914 0.016 0.000 2.655 239 V HA 0.067 nan 4.120 nan 0.000 0.300 239 V C -1.431 174.678 176.094 0.025 0.000 1.044 239 V CA -1.905 60.425 62.300 0.051 0.000 1.095 239 V CB -0.236 31.691 31.823 0.175 0.000 0.952 239 V HN 0.201 8.382 8.190 -0.015 0.000 0.485 240 P HA -0.063 nan 4.420 nan 0.000 0.260 240 P C -1.028 176.218 177.300 -0.090 0.000 1.185 240 P CA 1.905 64.882 63.100 -0.205 0.000 0.763 240 P CB 0.083 31.640 31.700 -0.238 0.000 0.776 241 F N -3.884 116.105 119.950 0.065 0.000 2.748 241 F HA -0.349 nan 4.527 nan 0.000 0.370 241 F C -1.177 174.654 175.800 0.052 0.000 0.620 241 F CA 1.034 59.068 58.000 0.057 0.000 1.233 241 F CB -1.498 37.527 39.000 0.041 0.000 1.708 241 F HN 0.190 8.281 8.300 -0.349 0.000 0.298 242 L N -0.879 120.449 121.223 0.175 0.000 2.334 242 L HA 0.466 nan 4.340 nan 0.000 0.276 242 L C -1.223 175.654 176.870 0.012 0.000 1.014 242 L CA -2.815 52.090 54.840 0.107 0.000 0.815 242 L CB 1.741 43.864 42.059 0.107 0.000 1.268 242 L HN -0.310 7.917 8.230 0.127 0.079 0.428 243 P HA 0.105 nan 4.420 nan 0.000 0.231 243 P C -1.883 175.119 177.300 -0.498 0.000 1.811 243 P CA -0.536 62.381 63.100 -0.306 0.000 1.051 243 P CB -1.522 30.168 31.700 -0.016 0.000 1.951 244 F N 4.284 123.771 119.950 -0.770 0.000 2.646 244 F HA 0.274 nan 4.527 nan 0.000 0.364 244 F C -3.015 172.505 175.800 -0.466 0.000 1.137 244 F CA -1.937 55.777 58.000 -0.477 0.000 1.085 244 F CB 2.110 40.990 39.000 -0.199 0.000 1.331 244 F HN -0.362 7.592 8.300 -0.490 0.052 0.472 245 Y N 5.196 125.496 120.300 0.001 0.000 2.595 245 Y HA 0.224 nan 4.550 nan 0.000 0.336 245 Y C -0.993 174.786 175.900 -0.203 0.000 0.996 245 Y CA -2.696 55.348 58.100 -0.094 0.000 1.260 245 Y CB -1.079 37.395 38.460 0.024 0.000 1.108 245 Y HN -0.124 7.932 8.280 -0.372 0.000 0.509 246 V N 5.618 125.350 119.914 -0.303 0.000 2.498 246 V HA 0.423 nan 4.120 nan 0.000 0.279 246 V C -0.580 175.446 176.094 -0.114 0.000 1.048 246 V CA -0.190 61.931 62.300 -0.298 0.000 0.967 246 V CB -0.779 30.759 31.823 -0.476 0.000 0.988 246 V HN 0.514 8.487 8.190 -0.362 0.000 0.473 247 T N 4.407 118.919 114.554 -0.069 0.000 2.901 247 T HA 0.512 nan 4.350 nan 0.000 0.293 247 T C -1.800 172.870 174.700 -0.050 0.000 1.084 247 T CA -2.108 59.970 62.100 -0.037 0.000 1.008 247 T CB 2.913 71.780 68.868 -0.002 0.000 1.170 247 T HN 0.907 8.984 8.240 -0.072 0.120 0.509 248 L N -0.748 120.453 121.223 -0.038 0.000 2.331 248 L HA 0.401 nan 4.340 nan 0.000 0.278 248 L C 1.435 178.274 176.870 -0.052 0.000 1.106 248 L CA -0.976 53.842 54.840 -0.037 0.000 0.824 248 L CB 1.898 43.944 42.059 -0.022 0.000 1.142 248 L HN 0.173 8.386 8.230 -0.028 0.000 0.443 249 c N 6.587 125.140 118.600 -0.078 0.000 2.449 249 c HA -0.178 nan 4.570 nan 0.000 0.283 249 c C 0.631 174.684 174.090 -0.063 0.000 1.453 249 c CA 1.169 57.426 56.329 -0.120 0.000 1.779 249 c CB -1.883 40.506 42.510 -0.202 0.000 1.779 249 c HN 0.742 8.932 8.230 -0.067 0.000 0.546 250 N N -1.749 116.933 118.700 -0.031 0.000 2.280 250 N HA 0.060 nan 4.740 nan 0.000 0.192 250 N C -1.288 174.214 175.510 -0.013 0.000 1.109 250 N CA 0.190 53.231 53.050 -0.016 0.000 0.855 250 N CB 0.762 39.247 38.487 -0.004 0.000 0.974 250 N HN -0.071 8.242 8.380 -0.027 0.051 0.482 251 N N 2.183 120.874 118.700 -0.016 0.000 2.332 251 N HA -0.176 nan 4.740 nan 0.000 0.274 251 N C 1.260 176.770 175.510 -0.000 0.000 1.351 251 N CA 0.555 53.601 53.050 -0.006 0.000 0.875 251 N CB 0.654 39.140 38.487 -0.002 0.000 1.140 251 N HN -0.631 7.561 8.380 -0.025 0.173 0.489 252 S N 5.570 121.271 115.700 0.002 0.000 2.555 252 S HA -0.092 nan 4.470 nan 0.000 0.230 252 S C 0.212 174.819 174.600 0.011 0.000 0.978 252 S CA 2.421 60.624 58.200 0.006 0.000 0.934 252 S CB -0.294 62.909 63.200 0.004 0.000 0.766 252 S HN 0.501 8.811 8.310 -0.000 0.000 0.533 253 K N -0.809 119.597 120.400 0.010 0.000 2.393 253 K HA 0.046 nan 4.320 nan 0.000 0.193 253 K C -0.596 176.020 176.600 0.027 0.000 1.026 253 K CA -0.181 56.113 56.287 0.011 0.000 1.064 253 K CB 0.043 32.544 32.500 0.001 0.000 0.833 253 K HN -0.329 7.853 8.250 0.008 0.072 0.521 254 L N 2.626 123.876 121.223 0.044 0.000 2.534 254 L HA 0.026 nan 4.340 nan 0.000 0.271 254 L C -0.921 176.019 176.870 0.118 0.000 1.178 254 L CA -1.283 53.615 54.840 0.096 0.000 0.907 254 L CB -0.930 41.183 42.059 0.089 0.000 1.164 254 L HN -0.723 7.476 8.230 0.032 0.049 0.482 255 P HA 0.088 nan 4.420 nan 0.000 0.273 255 P C -1.185 176.239 177.300 0.207 0.000 1.250 255 P CA -0.560 62.591 63.100 0.084 0.000 0.793 255 P CB 0.840 32.505 31.700 -0.058 0.000 1.011 256 T N 0.938 115.589 114.554 0.162 0.000 2.864 256 T HA 0.347 nan 4.350 nan 0.000 0.310 256 T C -0.397 174.448 174.700 0.242 0.000 1.040 256 T CA -0.270 62.002 62.100 0.287 0.000 0.977 256 T CB 0.707 69.703 68.868 0.214 0.000 0.976 256 T HN 0.070 8.364 8.240 0.089 0.000 0.459 257 F N 6.406 126.485 119.950 0.215 0.000 2.595 257 F HA -0.122 nan 4.527 nan 0.000 0.359 257 F C -0.461 175.280 175.800 -0.098 0.000 1.147 257 F CA 1.316 59.324 58.000 0.014 0.000 1.341 257 F CB 1.168 40.243 39.000 0.125 0.000 1.104 257 F HN 0.082 8.925 8.300 0.905 0.000 0.603 258 E N 2.597 122.649 120.200 -0.247 0.000 2.542 258 E HA 0.212 nan 4.350 nan 0.000 0.298 258 E C -1.702 174.663 176.600 -0.393 0.000 0.980 258 E CA -0.854 55.437 56.400 -0.182 0.000 0.792 258 E CB 2.413 32.068 29.700 -0.076 0.000 1.463 258 E HN -0.160 7.922 8.360 -0.463 0.000 0.389 259 F N 4.693 124.700 119.950 0.096 0.000 2.399 259 F HA 0.385 nan 4.527 nan 0.000 0.334 259 F C -1.101 174.691 175.800 -0.012 0.000 1.097 259 F CA -1.067 56.938 58.000 0.008 0.000 1.076 259 F CB 2.006 40.989 39.000 -0.028 0.000 1.162 259 F HN 0.532 8.919 8.300 0.145 0.000 0.495 260 T N -2.079 112.525 114.554 0.083 0.000 2.894 260 T HA 0.730 nan 4.350 nan 0.000 0.309 260 T C -1.236 173.458 174.700 -0.009 0.000 1.208 260 T CA -1.474 60.598 62.100 -0.045 0.000 1.016 260 T CB 3.128 71.945 68.868 -0.086 0.000 1.192 260 T HN 0.193 8.486 8.240 0.088 0.000 0.491 261 S N 2.039 117.713 115.700 -0.044 0.000 2.921 261 S HA 0.411 nan 4.470 nan 0.000 0.315 261 S C -0.455 174.128 174.600 -0.028 0.000 1.087 261 S CA -1.909 56.289 58.200 -0.003 0.000 0.877 261 S CB 2.309 65.534 63.200 0.042 0.000 1.340 261 S HN 0.693 8.926 8.310 -0.128 0.000 0.622 262 E N -0.046 120.148 120.200 -0.009 0.000 2.474 262 E HA 0.162 nan 4.350 nan 0.000 0.195 262 E C -0.257 176.338 176.600 -0.008 0.000 1.039 262 E CA 0.861 57.253 56.400 -0.013 0.000 0.881 262 E CB -0.063 29.635 29.700 -0.004 0.000 0.970 262 E HN 0.275 8.638 8.360 0.005 0.000 0.486 263 N N -0.840 117.859 118.700 -0.002 0.000 2.499 263 N HA 0.097 nan 4.740 nan 0.000 0.182 263 N C -0.185 175.312 175.510 -0.021 0.000 1.034 263 N CA 0.630 53.690 53.050 0.017 0.000 0.882 263 N CB 1.458 39.985 38.487 0.067 0.000 1.125 263 N HN -0.073 8.237 8.380 0.001 0.071 0.436 264 G N -2.086 106.650 108.800 -0.107 0.000 2.687 264 G HA2 0.238 nan 3.960 nan 0.000 0.291 264 G HA3 0.238 nan 3.960 nan 0.000 0.291 264 G C -3.411 171.159 174.900 -0.550 0.000 1.420 264 G CA -0.472 44.458 45.100 -0.284 0.000 0.796 264 G HN -0.330 7.904 8.290 -0.094 0.000 0.485 265 K N 0.225 120.229 120.400 -0.660 0.000 2.545 265 K HA 0.673 nan 4.320 nan 0.000 0.252 265 K C -1.301 174.955 176.600 -0.574 0.000 0.948 265 K CA -0.971 55.000 56.287 -0.527 0.000 0.827 265 K CB 2.372 34.744 32.500 -0.213 0.000 1.128 265 K HN 0.076 8.010 8.250 -0.527 0.000 0.429 266 Y N 5.538 125.892 120.300 0.091 0.000 2.352 266 Y HA 0.325 nan 4.550 nan 0.000 0.339 266 Y C -1.188 174.890 175.900 0.297 0.000 0.992 266 Y CA -2.095 56.075 58.100 0.115 0.000 1.100 266 Y CB 1.847 40.319 38.460 0.020 0.000 1.192 266 Y HN 0.965 8.958 8.280 -0.303 0.105 0.458 267 T N -0.484 114.372 114.554 0.503 0.000 2.907 267 T HA 0.641 nan 4.350 nan 0.000 0.292 267 T C -2.094 172.917 174.700 0.518 0.000 1.043 267 T CA -2.446 59.920 62.100 0.444 0.000 1.003 267 T CB 2.998 72.030 68.868 0.273 0.000 1.084 267 T HN 0.748 9.351 8.240 0.606 0.000 0.483 268 L N 3.943 125.491 121.223 0.541 0.000 2.427 268 L HA 0.470 nan 4.340 nan 0.000 0.264 268 L C -2.178 175.063 176.870 0.617 0.000 0.989 268 L CA -1.209 53.944 54.840 0.523 0.000 0.865 268 L CB 2.904 45.287 42.059 0.540 0.000 1.209 268 L HN 0.289 8.746 8.230 0.557 0.107 0.430 269 E N 4.463 124.964 120.200 0.500 0.000 2.374 269 E HA 0.173 nan 4.350 nan 0.000 0.260 269 E C -0.971 175.764 176.600 0.225 0.000 1.101 269 E CA -2.743 53.889 56.400 0.387 0.000 0.907 269 E CB -1.164 28.695 29.700 0.266 0.000 1.014 269 E HN 0.148 8.790 8.360 0.470 0.000 0.427 270 P HA -0.361 nan 4.420 nan 0.000 0.219 270 P C 0.504 177.538 177.300 -0.443 0.000 1.153 270 P CA 3.374 66.117 63.100 -0.595 0.000 0.865 270 P CB -0.355 31.191 31.700 -0.256 0.000 0.788 271 E N -2.830 117.249 120.200 -0.202 0.000 2.209 271 E HA -0.278 nan 4.350 nan 0.000 0.196 271 E C 1.169 177.562 176.600 -0.345 0.000 0.993 271 E CA 2.521 58.763 56.400 -0.262 0.000 0.819 271 E CB -0.591 28.928 29.700 -0.301 0.000 0.745 271 E HN 0.158 8.431 8.360 -0.104 0.025 0.477 272 Y N -3.699 116.591 120.300 -0.015 0.000 2.497 272 Y HA -0.087 nan 4.550 nan 0.000 0.265 272 Y C 0.428 176.416 175.900 0.146 0.000 1.111 272 Y CA 1.343 59.486 58.100 0.070 0.000 1.288 272 Y CB 1.120 39.650 38.460 0.117 0.000 1.082 272 Y HN 0.266 8.465 8.280 0.119 0.153 0.536 273 Y N -5.439 115.015 120.300 0.256 0.000 2.462 273 Y HA 0.251 nan 4.550 nan 0.000 0.253 273 Y C -0.485 175.513 175.900 0.163 0.000 1.095 273 Y CA -0.828 57.398 58.100 0.210 0.000 1.283 273 Y CB 0.719 39.322 38.460 0.237 0.000 1.138 273 Y HN -0.774 7.347 8.280 -0.093 0.104 0.522 274 L N 0.340 121.528 121.223 -0.057 0.000 2.417 274 L HA -0.056 nan 4.340 nan 0.000 0.268 274 L C -0.331 176.547 176.870 0.015 0.000 1.158 274 L CA 0.156 54.981 54.840 -0.025 0.000 0.819 274 L CB 0.605 42.550 42.059 -0.189 0.000 1.112 274 L HN -0.402 7.666 8.230 -0.269 0.000 0.458 275 Q N 0.839 120.655 119.800 0.026 0.000 2.309 275 Q HA 0.263 nan 4.340 nan 0.000 0.270 275 Q C -1.147 174.853 176.000 -0.000 0.000 1.023 275 Q CA -1.760 54.074 55.803 0.050 0.000 0.758 275 Q CB 3.126 31.922 28.738 0.097 0.000 1.247 275 Q HN 0.506 8.799 8.270 0.039 0.000 0.455 276 H N 5.513 124.594 119.070 0.018 0.000 2.928 276 H HA -0.053 nan 4.556 nan 0.000 0.338 276 H C -0.608 174.738 175.328 0.030 0.000 1.047 276 H CA 2.213 58.269 56.048 0.014 0.000 1.435 276 H CB 0.406 30.163 29.762 -0.008 0.000 1.428 276 H HN 0.558 8.967 8.280 0.214 0.000 0.590 277 I N 4.616 125.258 120.570 0.121 0.000 2.913 277 I HA 0.126 nan 4.170 nan 0.000 0.334 277 I C -1.144 175.032 176.117 0.099 0.000 1.449 277 I CA -1.678 59.691 61.300 0.114 0.000 0.867 277 I CB 0.853 38.943 38.000 0.150 0.000 1.918 277 I HN 0.467 8.726 8.210 0.080 0.000 0.556 278 E N 2.349 122.612 120.200 0.106 0.000 2.209 278 E HA -0.348 nan 4.350 nan 0.000 0.196 278 E C -0.180 176.453 176.600 0.055 0.000 0.993 278 E CA 3.028 59.477 56.400 0.082 0.000 0.819 278 E CB -0.505 29.241 29.700 0.077 0.000 0.745 278 E HN 0.539 8.977 8.360 0.131 0.000 0.477 279 D N -2.295 118.134 120.400 0.048 0.000 2.144 279 D HA -0.224 nan 4.640 nan 0.000 0.200 279 D C 0.594 176.920 176.300 0.043 0.000 0.978 279 D CA 1.548 55.569 54.000 0.035 0.000 0.833 279 D CB -0.070 40.744 40.800 0.024 0.000 0.961 279 D HN 0.102 8.469 8.370 0.053 0.035 0.470 280 V N -1.491 118.462 119.914 0.065 0.000 2.283 280 V HA -0.089 nan 4.120 nan 0.000 0.243 280 V C 0.603 176.735 176.094 0.064 0.000 1.039 280 V CA 1.550 63.900 62.300 0.083 0.000 1.016 280 V CB 0.664 32.578 31.823 0.151 0.000 0.650 280 V HN -0.600 7.619 8.190 0.074 0.016 0.449 281 G N -4.132 104.702 108.800 0.057 0.000 2.746 281 G HA2 0.407 nan 3.960 nan 0.000 0.297 281 G HA3 0.407 nan 3.960 nan 0.000 0.297 281 G C -3.429 171.494 174.900 0.038 0.000 1.426 281 G CA -1.437 43.687 45.100 0.039 0.000 0.989 281 G HN -0.403 7.927 8.290 0.066 0.000 0.520 282 P HA -0.080 nan 4.420 nan 0.000 0.271 282 P C -0.116 177.205 177.300 0.035 0.000 1.216 282 P CA -0.388 62.733 63.100 0.035 0.000 0.776 282 P CB 0.060 31.774 31.700 0.025 0.000 0.881 283 G N 3.620 112.451 108.800 0.052 0.000 2.189 283 G HA2 -0.441 nan 3.960 nan 0.000 0.267 283 G HA3 -0.441 nan 3.960 nan 0.000 0.267 283 G C -0.567 174.341 174.900 0.015 0.000 0.975 283 G CA 0.844 45.970 45.100 0.043 0.000 0.644 283 G HN 0.426 9.197 8.290 0.068 -0.441 0.537 284 L N -0.931 120.301 121.223 0.016 0.000 2.379 284 L HA 0.749 nan 4.340 nan 0.000 0.269 284 L C -1.229 175.606 176.870 -0.058 0.000 1.084 284 L CA -0.163 54.666 54.840 -0.018 0.000 0.802 284 L CB 1.537 43.596 42.059 -0.001 0.000 1.175 284 L HN -0.678 7.512 8.230 0.039 0.064 0.448 285 c N 1.750 120.297 118.600 -0.088 0.000 3.173 285 c HA 0.776 nan 4.570 nan 0.000 0.310 285 c C -1.925 172.142 174.090 -0.039 0.000 1.306 285 c CA -0.717 55.541 56.329 -0.118 0.000 1.426 285 c CB 4.262 46.639 42.510 -0.222 0.000 1.800 285 c HN 1.112 9.208 8.230 -0.075 0.089 0.470 286 M N -1.230 118.387 119.600 0.028 0.000 2.602 286 M HA 0.769 nan 4.480 nan 0.000 0.312 286 M C -0.063 176.346 176.300 0.181 0.000 1.181 286 M CA -1.312 54.046 55.300 0.097 0.000 0.910 286 M CB 2.281 34.999 32.600 0.198 0.000 1.723 286 M HN 0.897 9.087 8.290 0.026 0.116 0.459 287 L N 1.583 122.973 121.223 0.278 0.000 2.131 287 L HA -0.329 nan 4.340 nan 0.000 0.210 287 L C 0.209 177.336 176.870 0.429 0.000 1.092 287 L CA 2.546 57.636 54.840 0.417 0.000 0.759 287 L CB -0.939 41.382 42.059 0.438 0.000 0.903 287 L HN 0.131 8.522 8.230 0.270 0.000 0.435 288 N N -3.480 115.418 118.700 0.329 0.000 2.740 288 N HA -0.262 nan 4.740 nan 0.000 0.248 288 N C -1.972 173.693 175.510 0.259 0.000 1.062 288 N CA 0.851 54.063 53.050 0.269 0.000 0.704 288 N CB -0.506 38.130 38.487 0.249 0.000 0.968 288 N HN 0.108 8.672 8.380 0.308 0.000 0.547 289 I N -3.688 117.059 120.570 0.295 0.000 2.769 289 I HA 0.509 nan 4.170 nan 0.000 0.298 289 I C -1.424 174.881 176.117 0.312 0.000 1.128 289 I CA -1.472 59.969 61.300 0.235 0.000 1.031 289 I CB 2.957 41.076 38.000 0.198 0.000 1.235 289 I HN -0.752 7.682 8.210 0.378 0.003 0.423 290 I N 3.434 124.134 120.570 0.217 0.000 2.686 290 I HA 0.282 nan 4.170 nan 0.000 0.295 290 I C -1.487 174.716 176.117 0.143 0.000 1.114 290 I CA -2.213 59.226 61.300 0.232 0.000 1.038 290 I CB 4.829 42.935 38.000 0.177 0.000 1.238 290 I HN 0.137 8.435 8.210 0.145 0.000 0.420 291 G N 3.982 112.877 108.800 0.159 0.000 2.355 291 G HA2 0.310 nan 3.960 nan 0.000 0.276 291 G HA3 0.310 nan 3.960 nan 0.000 0.276 291 G C -2.028 172.922 174.900 0.084 0.000 1.198 291 G CA -0.085 45.069 45.100 0.090 0.000 0.876 291 G HN 0.306 8.739 8.290 0.237 0.000 0.478 292 L N 4.032 125.291 121.223 0.059 0.000 2.639 292 L HA 0.203 nan 4.340 nan 0.000 0.264 292 L C -2.239 174.698 176.870 0.112 0.000 0.948 292 L CA 0.162 55.050 54.840 0.080 0.000 0.912 292 L CB 3.651 45.782 42.059 0.119 0.000 1.294 292 L HN 0.671 8.915 8.230 0.024 0.000 0.412 293 D N 6.016 126.462 120.400 0.077 0.000 2.359 293 D HA 0.202 nan 4.640 nan 0.000 0.230 293 D C -0.933 175.437 176.300 0.116 0.000 1.118 293 D CA -0.223 53.841 54.000 0.106 0.000 0.844 293 D CB 0.808 41.643 40.800 0.058 0.000 1.059 293 D HN 0.184 8.577 8.370 0.038 0.000 0.493 294 F N 3.597 123.525 119.950 -0.036 0.000 2.362 294 F HA 0.207 nan 4.527 nan 0.000 0.311 294 F C -0.548 175.239 175.800 -0.021 0.000 1.161 294 F CA -2.308 55.671 58.000 -0.036 0.000 1.085 294 F CB -0.510 38.451 39.000 -0.064 0.000 1.311 294 F HN -0.100 8.476 8.300 0.459 0.000 0.524 295 P HA -0.133 nan 4.420 nan 0.000 0.216 295 P C -1.463 175.891 177.300 0.091 0.000 1.150 295 P CA 1.466 64.623 63.100 0.095 0.000 0.837 295 P CB 0.083 31.827 31.700 0.074 0.000 0.786 296 V N -1.730 118.248 119.914 0.107 0.000 2.487 296 V HA 0.253 nan 4.120 nan 0.000 0.298 296 V C -2.686 173.445 176.094 0.061 0.000 1.028 296 V CA -3.138 59.203 62.300 0.068 0.000 0.860 296 V CB 1.036 32.886 31.823 0.045 0.000 0.991 296 V HN -0.205 8.060 8.190 0.154 0.017 0.427 297 P HA -0.161 nan 4.420 nan 0.000 0.220 297 P C -1.289 176.021 177.300 0.016 0.000 1.000 297 P CA 0.779 63.914 63.100 0.057 0.000 1.063 297 P CB -0.182 31.570 31.700 0.086 0.000 1.023 298 T N 3.232 117.736 114.554 -0.084 0.000 2.888 298 T HA 0.675 nan 4.350 nan 0.000 0.284 298 T C -0.753 173.804 174.700 -0.239 0.000 1.017 298 T CA -0.506 61.433 62.100 -0.268 0.000 1.022 298 T CB 3.034 71.380 68.868 -0.871 0.000 1.013 298 T HN -0.288 7.932 8.240 -0.034 0.000 0.465 299 F N 2.383 122.120 119.950 -0.354 0.000 2.522 299 F HA 0.497 nan 4.527 nan 0.000 0.324 299 F C -1.472 174.114 175.800 -0.358 0.000 1.077 299 F CA -1.785 56.040 58.000 -0.292 0.000 0.944 299 F CB 4.766 43.598 39.000 -0.279 0.000 1.175 299 F HN 0.736 9.021 8.300 -0.025 0.000 0.468 300 I N 1.745 122.246 120.570 -0.115 0.000 2.411 300 I HA 0.343 nan 4.170 nan 0.000 0.284 300 I C -1.112 174.920 176.117 -0.142 0.000 1.012 300 I CA -0.982 60.237 61.300 -0.136 0.000 1.119 300 I CB 1.774 39.749 38.000 -0.041 0.000 1.261 300 I HN 0.106 8.160 8.210 -0.087 0.104 0.448 301 L N 8.517 129.586 121.223 -0.257 0.000 2.404 301 L HA 0.220 nan 4.340 nan 0.000 0.277 301 L C -0.026 176.809 176.870 -0.059 0.000 1.184 301 L CA -0.753 53.894 54.840 -0.322 0.000 1.013 301 L CB -2.101 39.440 42.059 -0.863 0.000 1.318 301 L HN 0.298 8.258 8.230 -0.279 0.103 0.435 302 G N 1.962 110.779 108.800 0.028 0.000 2.504 302 G HA2 0.119 nan 3.960 nan 0.000 0.257 302 G HA3 0.119 nan 3.960 nan 0.000 0.257 302 G C 0.186 175.173 174.900 0.144 0.000 1.451 302 G CA -0.965 44.186 45.100 0.085 0.000 1.059 302 G HN -0.364 7.911 8.290 0.008 0.021 0.550 303 D N 0.722 121.200 120.400 0.131 0.000 2.157 303 D HA -0.268 nan 4.640 nan 0.000 0.191 303 D C 0.577 176.979 176.300 0.170 0.000 1.004 303 D CA 5.237 59.337 54.000 0.166 0.000 0.854 303 D CB -2.144 38.754 40.800 0.163 0.000 0.936 303 D HN 0.096 8.525 8.370 0.099 0.000 0.446 304 P HA -0.214 nan 4.420 nan 0.000 0.216 304 P C 0.993 178.416 177.300 0.204 0.000 1.153 304 P CA 2.351 65.578 63.100 0.212 0.000 0.858 304 P CB -0.131 31.709 31.700 0.234 0.000 0.789 305 F N -0.995 118.996 119.950 0.069 0.000 2.039 305 F HA -0.328 nan 4.527 nan 0.000 0.294 305 F C 1.351 177.206 175.800 0.092 0.000 1.130 305 F CA 3.493 61.537 58.000 0.072 0.000 1.189 305 F CB 0.230 39.217 39.000 -0.022 0.000 0.983 305 F HN -0.612 7.875 8.300 0.311 0.000 0.471 306 M N -2.329 117.397 119.600 0.210 0.000 2.337 306 M HA -0.525 nan 4.480 nan 0.000 0.261 306 M C 2.202 178.479 176.300 -0.037 0.000 1.067 306 M CA 3.683 59.030 55.300 0.079 0.000 1.074 306 M CB -0.423 32.262 32.600 0.141 0.000 1.395 306 M HN -0.610 7.916 8.290 0.393 0.000 0.431 307 R N -2.652 117.836 120.500 -0.019 0.000 2.235 307 R HA -0.215 nan 4.340 nan 0.000 0.213 307 R C 0.993 177.234 176.300 -0.098 0.000 1.059 307 R CA 2.361 58.441 56.100 -0.034 0.000 0.997 307 R CB 0.018 30.358 30.300 0.066 0.000 0.884 307 R HN -0.026 8.117 8.270 0.046 0.155 0.462 308 K N -2.755 117.471 120.400 -0.290 0.000 2.262 308 K HA -0.016 nan 4.320 nan 0.000 0.200 308 K C 0.024 176.248 176.600 -0.627 0.000 1.058 308 K CA 1.361 57.287 56.287 -0.601 0.000 0.974 308 K CB 2.282 34.005 32.500 -1.295 0.000 0.910 308 K HN -0.188 7.731 8.250 -0.286 0.160 0.484 309 Y N -1.791 118.247 120.300 -0.436 0.000 2.328 309 Y HA 0.143 nan 4.550 nan 0.000 0.337 309 Y C -0.668 175.151 175.900 -0.135 0.000 1.008 309 Y CA -0.562 57.329 58.100 -0.348 0.000 1.129 309 Y CB 0.789 38.809 38.460 -0.734 0.000 1.185 309 Y HN -0.453 7.559 8.280 -0.448 0.000 0.476 310 F N 7.066 127.052 119.950 0.059 0.000 2.504 310 F HA 0.044 nan 4.527 nan 0.000 0.369 310 F C -1.619 174.184 175.800 0.005 0.000 1.082 310 F CA 0.101 58.170 58.000 0.116 0.000 1.216 310 F CB 1.147 40.285 39.000 0.230 0.000 1.108 310 F HN 0.355 8.932 8.300 0.342 -0.072 0.554 311 T N 4.965 119.099 114.554 -0.699 0.000 2.885 311 T HA 0.619 nan 4.350 nan 0.000 0.285 311 T C -1.806 172.354 174.700 -0.900 0.000 1.019 311 T CA -2.246 59.424 62.100 -0.716 0.000 1.010 311 T CB 2.314 70.887 68.868 -0.492 0.000 1.022 311 T HN -0.136 7.783 8.240 -0.535 0.000 0.466 312 V N 2.175 121.578 119.914 -0.852 0.000 2.407 312 V HA 0.716 nan 4.120 nan 0.000 0.291 312 V C -1.407 174.245 176.094 -0.737 0.000 1.018 312 V CA -0.979 60.969 62.300 -0.586 0.000 0.842 312 V CB 1.475 33.094 31.823 -0.341 0.000 0.996 312 V HN 0.878 8.452 8.190 -0.854 0.104 0.426 313 F N 7.065 126.468 119.950 -0.911 0.000 2.361 313 F HA 0.429 nan 4.527 nan 0.000 0.364 313 F C -1.421 173.805 175.800 -0.958 0.000 1.120 313 F CA -2.413 54.745 58.000 -1.403 0.000 1.102 313 F CB 0.659 37.938 39.000 -2.868 0.000 1.183 313 F HN 0.833 8.897 8.300 -0.392 0.000 0.476 314 D N 4.601 124.945 120.400 -0.094 0.000 2.373 314 D HA 0.271 nan 4.640 nan 0.000 0.227 314 D C 0.351 176.901 176.300 0.418 0.000 1.091 314 D CA -1.796 52.312 54.000 0.179 0.000 0.840 314 D CB 1.572 42.505 40.800 0.222 0.000 1.060 314 D HN 0.464 8.870 8.370 0.059 0.000 0.502 315 Y N 6.271 126.752 120.300 0.302 0.000 2.242 315 Y HA -0.346 nan 4.550 nan 0.000 0.291 315 Y C 1.018 176.993 175.900 0.125 0.000 1.137 315 Y CA 2.975 61.151 58.100 0.127 0.000 1.181 315 Y CB 0.233 38.592 38.460 -0.167 0.000 0.989 315 Y HN 0.430 9.003 8.280 0.489 0.000 0.527 316 D N -1.931 118.652 120.400 0.306 0.000 2.097 316 D HA -0.174 nan 4.640 nan 0.000 0.197 316 D C 1.084 177.599 176.300 0.359 0.000 0.984 316 D CA 2.967 57.128 54.000 0.268 0.000 0.826 316 D CB -0.258 40.658 40.800 0.194 0.000 0.973 316 D HN -0.049 8.624 8.370 0.314 -0.114 0.460 317 N N -4.201 114.686 118.700 0.312 0.000 2.415 317 N HA -0.070 nan 4.740 nan 0.000 0.176 317 N C -0.668 175.113 175.510 0.453 0.000 1.042 317 N CA 0.047 53.276 53.050 0.298 0.000 0.902 317 N CB 1.143 39.710 38.487 0.133 0.000 0.986 317 N HN -0.582 8.257 8.380 0.261 -0.303 0.447 318 H N -3.394 115.839 119.070 0.271 0.000 3.054 318 H HA -0.332 nan 4.556 nan 0.000 0.354 318 H C -1.688 173.754 175.328 0.191 0.000 1.271 318 H CA 0.717 56.905 56.048 0.234 0.000 1.210 318 H CB -2.460 27.307 29.762 0.008 0.000 1.562 318 H HN -0.157 8.323 8.280 0.387 0.032 0.440 319 S N -5.092 110.850 115.700 0.403 0.000 2.587 319 S HA 0.643 nan 4.470 nan 0.000 0.269 319 S C -2.245 172.545 174.600 0.316 0.000 1.154 319 S CA -0.427 57.963 58.200 0.318 0.000 0.824 319 S CB 3.115 66.482 63.200 0.278 0.000 1.118 319 S HN -0.433 8.175 8.310 0.497 0.000 0.462 320 V N -1.270 118.716 119.914 0.120 0.000 2.732 320 V HA 0.759 nan 4.120 nan 0.000 0.310 320 V C -1.206 174.700 176.094 -0.314 0.000 1.053 320 V CA -1.875 60.295 62.300 -0.217 0.000 0.957 320 V CB 2.876 34.508 31.823 -0.320 0.000 1.018 320 V HN 0.386 8.637 8.190 0.102 0.000 0.452 321 G N 1.998 110.445 108.800 -0.589 0.000 2.609 321 G HA2 0.934 nan 3.960 nan 0.000 0.308 321 G HA3 0.934 nan 3.960 nan 0.000 0.308 321 G C -2.581 171.924 174.900 -0.658 0.000 1.369 321 G CA -1.087 43.500 45.100 -0.855 0.000 0.958 321 G HN 0.568 8.338 8.290 -0.694 0.104 0.499 322 I N 4.143 124.400 120.570 -0.522 0.000 2.433 322 I HA 0.800 nan 4.170 nan 0.000 0.292 322 I C -2.192 173.837 176.117 -0.148 0.000 1.001 322 I CA -1.366 59.697 61.300 -0.395 0.000 1.119 322 I CB 2.186 39.770 38.000 -0.695 0.000 1.289 322 I HN 1.000 8.921 8.210 -0.483 0.000 0.438 323 A N 6.075 128.910 122.820 0.025 0.000 2.566 323 A HA 0.838 nan 4.320 nan 0.000 0.292 323 A C -2.600 175.197 177.584 0.355 0.000 1.112 323 A CA -1.769 50.379 52.037 0.184 0.000 0.707 323 A CB 3.810 22.816 19.000 0.011 0.000 1.302 323 A HN 0.601 8.769 8.150 0.030 0.000 0.409 324 L N -0.334 121.081 121.223 0.320 0.000 2.367 324 L HA 0.269 nan 4.340 nan 0.000 0.275 324 L C -1.037 175.967 176.870 0.224 0.000 1.129 324 L CA -0.872 54.063 54.840 0.158 0.000 0.839 324 L CB 1.897 44.006 42.059 0.085 0.000 1.133 324 L HN -0.183 8.234 8.230 0.312 0.000 0.453 325 A N 6.479 129.402 122.820 0.172 0.000 2.366 325 A HA 0.295 nan 4.320 nan 0.000 0.249 325 A C -0.972 176.759 177.584 0.246 0.000 1.084 325 A CA -0.106 52.123 52.037 0.320 0.000 0.794 325 A CB 0.698 19.840 19.000 0.237 0.000 1.034 325 A HN 0.296 8.443 8.150 -0.006 0.000 0.491 326 K N -0.146 120.462 120.400 0.346 0.000 2.276 326 K HA 0.052 nan 4.320 nan 0.000 0.283 326 K C 1.700 178.404 176.600 0.173 0.000 1.044 326 K CA -0.977 55.418 56.287 0.180 0.000 0.944 326 K CB 0.475 33.025 32.500 0.083 0.000 1.012 326 K HN 0.304 8.897 8.250 0.572 0.000 0.472 327 K N 2.512 122.974 120.400 0.104 0.000 2.160 327 K HA -0.382 nan 4.320 nan 0.000 0.206 327 K C -0.385 176.272 176.600 0.096 0.000 1.047 327 K CA 3.018 59.376 56.287 0.117 0.000 0.930 327 K CB 0.374 32.928 32.500 0.091 0.000 0.720 327 K HN 0.460 8.759 8.250 0.081 0.000 0.450 328 N N -4.751 113.949 118.700 -0.000 0.000 2.396 328 N HA 0.064 nan 4.740 nan 0.000 0.275 328 N C -1.728 173.724 175.510 -0.097 0.000 1.218 328 N CA -1.226 51.766 53.050 -0.096 0.000 0.812 328 N CB 1.494 40.013 38.487 0.052 0.000 1.592 328 N HN -0.715 7.657 8.380 0.020 0.020 0.480 329 L N 0.000 121.160 121.223 -0.105 0.000 2.949 329 L HA 0.000 nan 4.340 nan 0.000 0.249 329 L CA 0.000 54.797 54.840 -0.071 0.000 0.813 329 L CB 0.000 42.080 42.059 0.035 0.000 0.961 329 L HN 0.000 8.173 8.230 -0.095 0.000 0.502