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 2rkw_1_A DATA FIRST_RESID 11 DATA SEQUENCE IAGPLIFVEK TEPVGYNEIV NIKMGDGTVR RGQVLDSSAD IVVVQXXXXX DATA SEQUENCE XXXXXXXXXI FTGETLKLPA SVDLLGRILS GSGEPRDGGP RIVPDQLLDI DATA SEQUENCE NGAAMNPYAR LPPKDFIQTG ISTIDGTNTL VRGQKLPIFS ASGLPHNEIA DATA SEQUENCE LQIARQASVP GSESAFAVVF AAMGITNEEA QYFMSDFEKT GALERAVVFL DATA SEQUENCE NLADDPAVER IVTPRMALTA AEYLAYEHGM HVLVILTDIT NYAEALRQMG DATA SEQUENCE XXXXXXXXXX XYPGYMYTDL ATLYERAGIV KGAKGSVTQI PILSMPGDDI DATA SEQUENCE THPIPDLSGY ITEGQIVVAR ELHRKGIYPP INVLPSLSRL MNSGIGAGKT DATA SEQUENCE REDHKAVSDQ MYAGYAEGRD LRGLVAIVGK EALSERDTKF LEFADLFEDK DATA SEQUENCE FVRQGWNENR TIEDTLEIGW QILTHLPENQ LGRIDNKYIQ KYHPAHR 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.025 176.117 -0.153 0.000 1.063 11 I CA 0.000 61.257 61.300 -0.072 0.000 1.566 11 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 12 A N 4.473 127.219 122.820 -0.122 0.000 1.821 12 A HA 0.433 4.835 4.320 0.136 0.000 0.215 12 A C 1.667 179.138 177.584 -0.188 0.000 1.216 12 A CA 1.550 53.501 52.037 -0.142 0.000 0.615 12 A CB -1.464 17.480 19.000 -0.094 0.000 0.862 12 A HN 2.560 nan 8.150 nan 0.000 0.450 13 G N 0.045 108.760 108.800 -0.141 0.000 2.330 13 G HA2 -0.050 3.992 3.960 0.136 0.000 0.239 13 G HA3 -0.050 3.992 3.960 0.136 0.000 0.239 13 G C -2.377 172.433 174.900 -0.151 0.000 0.818 13 G CA 0.015 45.031 45.100 -0.139 0.000 1.189 13 G HN 0.503 nan 8.290 nan 0.000 0.337 14 P HA 0.350 nan 4.420 nan 0.000 0.273 14 P C 0.337 177.539 177.300 -0.163 0.000 1.428 14 P CA -0.642 62.380 63.100 -0.129 0.000 0.995 14 P CB 0.700 32.337 31.700 -0.105 0.000 1.286 15 L N 4.805 125.916 121.223 -0.186 0.000 2.455 15 L HA 0.203 4.625 4.340 0.136 0.000 0.272 15 L C 0.537 177.123 176.870 -0.473 0.000 1.174 15 L CA 0.549 55.207 54.840 -0.303 0.000 0.869 15 L CB -0.072 41.834 42.059 -0.255 0.000 1.130 15 L HN 0.338 nan 8.230 nan 0.000 0.474 16 I N 2.877 123.090 120.570 -0.596 0.000 2.894 16 I HA 0.540 4.791 4.170 0.136 0.000 0.302 16 I C -1.472 174.231 176.117 -0.690 0.000 1.188 16 I CA -0.430 60.503 61.300 -0.611 0.000 1.014 16 I CB 1.790 39.636 38.000 -0.257 0.000 1.242 16 I HN 0.223 nan 8.210 nan 0.000 0.430 17 F N 6.036 125.966 119.950 -0.033 0.000 2.411 17 F HA 0.654 5.263 4.527 0.136 0.000 0.352 17 F C -0.140 175.637 175.800 -0.038 0.000 1.123 17 F CA -0.886 57.092 58.000 -0.035 0.000 1.044 17 F CB 1.541 40.521 39.000 -0.033 0.000 1.135 17 F HN 0.067 nan 8.300 nan 0.000 0.461 18 V N 2.338 122.311 119.914 0.098 0.000 2.483 18 V HA 0.211 4.413 4.120 0.136 0.000 0.295 18 V C 0.079 176.192 176.094 0.032 0.000 1.035 18 V CA -1.124 61.194 62.300 0.030 0.000 0.896 18 V CB 1.688 33.498 31.823 -0.022 0.000 0.986 18 V HN 0.710 nan 8.190 nan 0.000 0.447 19 E N 4.140 124.350 120.200 0.016 0.000 2.271 19 E HA 0.010 4.441 4.350 0.136 0.000 0.255 19 E C 0.162 176.762 176.600 -0.001 0.000 1.177 19 E CA -0.032 56.373 56.400 0.009 0.000 0.946 19 E CB 0.270 29.971 29.700 0.003 0.000 1.009 19 E HN 0.453 nan 8.360 nan 0.000 0.451 20 K N 3.333 123.735 120.400 0.003 0.000 2.379 20 K HA 0.010 4.412 4.320 0.136 0.000 0.284 20 K C 0.622 177.222 176.600 -0.001 0.000 1.044 20 K CA 0.368 56.654 56.287 -0.002 0.000 0.974 20 K CB 0.759 33.262 32.500 0.004 0.000 0.962 20 K HN 0.578 nan 8.250 nan 0.000 0.474 21 T N 0.839 115.391 114.554 -0.003 0.000 3.156 21 T HA 0.036 4.467 4.350 0.136 0.000 0.236 21 T C -0.114 174.591 174.700 0.009 0.000 0.978 21 T CA -0.172 61.929 62.100 0.003 0.000 1.240 21 T CB -0.083 68.787 68.868 0.003 0.000 0.951 21 T HN 0.639 nan 8.240 nan 0.000 0.420 22 E N 1.990 122.196 120.200 0.010 0.000 2.244 22 E HA 0.641 5.073 4.350 0.136 0.000 0.266 22 E C -3.232 173.377 176.600 0.015 0.000 0.914 22 E CA -2.966 53.445 56.400 0.019 0.000 0.794 22 E CB 0.082 29.802 29.700 0.033 0.000 1.210 22 E HN 0.085 nan 8.360 nan 0.000 0.414 23 P HA 0.077 nan 4.420 nan 0.000 0.263 23 P C -0.850 176.464 177.300 0.023 0.000 1.195 23 P CA -0.317 62.796 63.100 0.021 0.000 0.762 23 P CB 0.418 32.133 31.700 0.025 0.000 0.799 24 V N 1.120 121.044 119.914 0.016 0.000 2.604 24 V HA 0.856 5.057 4.120 0.136 0.000 0.305 24 V C 0.465 176.577 176.094 0.030 0.000 1.043 24 V CA -0.805 61.502 62.300 0.012 0.000 0.888 24 V CB 1.529 33.337 31.823 -0.025 0.000 0.995 24 V HN 0.605 nan 8.190 nan 0.000 0.429 25 G N 1.978 110.804 108.800 0.043 0.000 2.616 25 G HA2 0.371 4.412 3.960 0.136 0.000 0.268 25 G HA3 0.371 4.412 3.960 0.136 0.000 0.268 25 G C -0.939 174.019 174.900 0.096 0.000 1.213 25 G CA -0.555 44.592 45.100 0.078 0.000 0.926 25 G HN 0.943 nan 8.290 nan 0.000 0.523 26 Y N -0.292 120.014 120.300 0.011 0.000 2.411 26 Y HA 0.112 4.743 4.550 0.136 0.000 0.333 26 Y C 1.404 177.312 175.900 0.013 0.000 1.186 26 Y CA 1.033 59.141 58.100 0.013 0.000 1.381 26 Y CB 0.259 38.730 38.460 0.019 0.000 1.273 26 Y HN 0.868 nan 8.280 nan 0.000 0.546 27 N N 2.095 120.555 118.700 -0.400 0.000 2.741 27 N HA -0.291 4.530 4.740 0.136 0.000 0.250 27 N C -0.636 174.823 175.510 -0.086 0.000 1.115 27 N CA 0.777 53.691 53.050 -0.225 0.000 0.724 27 N CB -0.618 37.852 38.487 -0.029 0.000 1.090 27 N HN 0.731 nan 8.380 nan 0.000 0.558 28 E N 1.238 121.388 120.200 -0.083 0.000 2.366 28 E HA 0.306 4.738 4.350 0.136 0.000 0.266 28 E C 0.149 176.705 176.600 -0.072 0.000 1.051 28 E CA -0.513 55.860 56.400 -0.045 0.000 0.884 28 E CB 0.720 30.398 29.700 -0.036 0.000 1.006 28 E HN 0.327 nan 8.360 nan 0.000 0.417 29 I N 1.489 122.030 120.570 -0.047 0.000 2.336 29 I HA 0.450 4.701 4.170 0.136 0.000 0.292 29 I C -0.512 175.541 176.117 -0.106 0.000 0.991 29 I CA -0.912 60.352 61.300 -0.059 0.000 1.227 29 I CB 1.211 39.199 38.000 -0.019 0.000 1.366 29 I HN 0.145 nan 8.210 nan 0.000 0.466 30 V N 2.129 121.964 119.914 -0.131 0.000 2.925 30 V HA 0.594 4.796 4.120 0.136 0.000 0.311 30 V C -0.811 175.195 176.094 -0.148 0.000 1.104 30 V CA -0.723 61.458 62.300 -0.198 0.000 0.954 30 V CB 1.829 33.526 31.823 -0.210 0.000 1.022 30 V HN 0.771 nan 8.190 nan 0.000 0.427 31 N N 4.446 123.046 118.700 -0.166 0.000 2.424 31 N HA 0.686 5.507 4.740 0.136 0.000 0.271 31 N C -0.866 174.585 175.510 -0.098 0.000 0.985 31 N CA -0.317 52.674 53.050 -0.099 0.000 0.921 31 N CB 1.815 40.270 38.487 -0.054 0.000 1.149 31 N HN 0.925 nan 8.380 nan 0.000 0.492 32 I N -0.841 119.684 120.570 -0.075 0.000 2.534 32 I HA 0.455 4.707 4.170 0.136 0.000 0.288 32 I C -0.243 175.847 176.117 -0.046 0.000 1.077 32 I CA -1.048 60.213 61.300 -0.065 0.000 1.051 32 I CB 1.750 39.706 38.000 -0.073 0.000 1.234 32 I HN 0.282 nan 8.210 nan 0.000 0.425 33 K N 5.812 126.192 120.400 -0.034 0.000 2.172 33 K HA 0.593 4.995 4.320 0.136 0.000 0.276 33 K C -0.292 176.295 176.600 -0.022 0.000 1.013 33 K CA -0.765 55.508 56.287 -0.024 0.000 0.913 33 K CB 1.371 33.861 32.500 -0.016 0.000 1.055 33 K HN 0.438 nan 8.250 nan 0.000 0.461 34 M N 1.642 121.230 119.600 -0.020 0.000 2.055 34 M HA 0.114 4.676 4.480 0.136 0.000 0.279 34 M C 1.779 178.073 176.300 -0.010 0.000 1.236 34 M CA -0.204 55.086 55.300 -0.017 0.000 1.074 34 M CB -0.090 32.499 32.600 -0.018 0.000 1.394 34 M HN 1.028 nan 8.290 nan 0.000 0.492 35 G N 0.193 108.989 108.800 -0.006 0.000 2.469 35 G HA2 -0.200 3.842 3.960 0.136 0.000 0.220 35 G HA3 -0.200 3.842 3.960 0.136 0.000 0.220 35 G C 0.273 175.172 174.900 -0.001 0.000 1.136 35 G CA 0.964 46.062 45.100 -0.003 0.000 0.759 35 G HN 0.770 nan 8.290 nan 0.000 0.562 36 D N 0.403 120.802 120.400 -0.002 0.000 2.500 36 D HA 0.414 5.136 4.640 0.136 0.000 0.219 36 D C 0.901 177.197 176.300 -0.006 0.000 1.137 36 D CA -0.483 53.516 54.000 -0.002 0.000 0.946 36 D CB 0.155 40.955 40.800 -0.000 0.000 1.022 36 D HN 0.117 nan 8.370 nan 0.000 0.518 37 G N 3.165 111.962 108.800 -0.005 0.000 2.118 37 G HA2 0.167 4.209 3.960 0.136 0.000 0.268 37 G HA3 0.167 4.209 3.960 0.136 0.000 0.268 37 G C 0.308 175.203 174.900 -0.008 0.000 1.006 37 G CA 0.386 45.482 45.100 -0.007 0.000 1.066 37 G HN 0.532 nan 8.290 nan 0.000 0.388 38 T N 0.741 115.288 114.554 -0.013 0.000 1.796 38 T HA 0.635 5.066 4.350 0.136 0.000 0.177 38 T C -0.320 174.370 174.700 -0.017 0.000 0.689 38 T CA -0.102 61.990 62.100 -0.014 0.000 1.180 38 T CB 0.930 69.789 68.868 -0.015 0.000 3.041 38 T HN 0.659 nan 8.240 nan 0.000 0.426 39 V N -0.006 119.894 119.914 -0.022 0.000 3.242 39 V HA 0.831 5.033 4.120 0.136 0.000 0.298 39 V C -2.001 174.072 176.094 -0.036 0.000 1.352 39 V CA -0.770 61.514 62.300 -0.027 0.000 1.052 39 V CB 2.544 34.355 31.823 -0.020 0.000 1.101 39 V HN 0.674 nan 8.190 nan 0.000 0.446 40 R N 1.443 121.916 120.500 -0.044 0.000 2.707 40 R HA 0.505 4.927 4.340 0.136 0.000 0.272 40 R C -0.383 175.884 176.300 -0.056 0.000 1.011 40 R CA -0.710 55.358 56.100 -0.053 0.000 0.893 40 R CB 1.488 31.748 30.300 -0.065 0.000 1.233 40 R HN 0.605 nan 8.270 nan 0.000 0.464 41 R N 1.619 122.085 120.500 -0.057 0.000 4.432 41 R HA 0.105 4.526 4.340 0.136 0.000 0.165 41 R C -0.646 175.613 176.300 -0.069 0.000 1.929 41 R CA 0.448 56.515 56.100 -0.056 0.000 1.469 41 R CB -1.047 29.220 30.300 -0.054 0.000 1.368 41 R HN 0.717 nan 8.270 nan 0.000 0.811 42 G N 1.612 110.368 108.800 -0.074 0.000 2.356 42 G HA2 0.016 4.057 3.960 0.136 0.000 0.273 42 G HA3 0.016 4.057 3.960 0.136 0.000 0.273 42 G C -0.486 174.357 174.900 -0.095 0.000 1.213 42 G CA -0.187 44.858 45.100 -0.092 0.000 0.955 42 G HN 0.443 nan 8.290 nan 0.000 0.454 43 Q N 2.841 122.577 119.800 -0.107 0.000 2.294 43 Q HA 0.289 4.710 4.340 0.136 0.000 0.264 43 Q C -0.861 175.048 176.000 -0.153 0.000 0.992 43 Q CA -0.572 55.159 55.803 -0.120 0.000 0.747 43 Q CB 2.310 30.985 28.738 -0.106 0.000 1.262 43 Q HN 0.355 nan 8.270 nan 0.000 0.452 44 V N 5.962 125.775 119.914 -0.169 0.000 2.521 44 V HA 0.031 4.233 4.120 0.136 0.000 0.286 44 V C 1.328 177.249 176.094 -0.287 0.000 1.034 44 V CA 0.419 62.611 62.300 -0.181 0.000 1.045 44 V CB 0.694 32.433 31.823 -0.140 0.000 0.974 44 V HN 0.861 nan 8.190 nan 0.000 0.480 45 L N 2.212 123.305 121.223 -0.216 0.000 2.200 45 L HA 0.323 4.745 4.340 0.136 0.000 0.200 45 L C 0.821 177.641 176.870 -0.084 0.000 1.072 45 L CA 0.987 55.691 54.840 -0.227 0.000 0.787 45 L CB 0.330 42.332 42.059 -0.095 0.000 0.957 45 L HN 0.715 nan 8.230 nan 0.000 0.459 46 D N -1.221 119.174 120.400 -0.008 0.000 2.947 46 D HA 0.195 4.917 4.640 0.136 0.000 0.224 46 D C -1.539 174.789 176.300 0.047 0.000 1.230 46 D CA -0.022 54.017 54.000 0.066 0.000 0.871 46 D CB 2.523 43.365 40.800 0.070 0.000 1.671 46 D HN -0.217 nan 8.370 nan 0.000 0.507 47 S N 1.592 117.328 115.700 0.059 0.000 2.473 47 S HA 0.753 5.304 4.470 0.136 0.000 0.307 47 S C -0.483 174.137 174.600 0.033 0.000 1.094 47 S CA -0.123 58.101 58.200 0.040 0.000 1.070 47 S CB 1.363 64.587 63.200 0.040 0.000 1.019 47 S HN 0.459 nan 8.310 nan 0.000 0.480 48 S N 2.849 118.563 115.700 0.023 0.000 3.896 48 S HA 0.649 5.201 4.470 0.136 0.000 0.190 48 S C 0.969 175.573 174.600 0.008 0.000 1.171 48 S CA 0.092 58.300 58.200 0.013 0.000 1.368 48 S CB -0.683 62.520 63.200 0.005 0.000 1.688 48 S HN 0.869 nan 8.310 nan 0.000 0.791 49 A N 1.542 124.363 122.820 0.002 0.000 3.894 49 A HA 0.287 4.688 4.320 0.136 0.000 0.155 49 A C 0.494 178.079 177.584 0.002 0.000 1.539 49 A CA 0.764 52.801 52.037 -0.000 0.000 1.073 49 A CB -0.808 18.188 19.000 -0.007 0.000 1.250 49 A HN 0.524 nan 8.150 nan 0.000 0.538 50 D N -0.090 120.310 120.400 -0.000 0.000 2.690 50 D HA 0.409 5.130 4.640 0.136 0.000 0.236 50 D C -0.766 175.537 176.300 0.004 0.000 1.218 50 D CA 0.310 54.311 54.000 0.002 0.000 0.829 50 D CB -0.454 40.346 40.800 0.000 0.000 1.009 50 D HN 0.305 nan 8.370 nan 0.000 0.482 51 I N 0.035 120.610 120.570 0.009 0.000 2.692 51 I HA 0.247 4.499 4.170 0.136 0.000 0.293 51 I C -0.561 175.579 176.117 0.039 0.000 1.200 51 I CA -1.234 60.081 61.300 0.025 0.000 1.036 51 I CB 2.464 40.470 38.000 0.011 0.000 1.258 51 I HN -0.291 nan 8.210 nan 0.000 0.421 52 V N 3.134 123.082 119.914 0.056 0.000 2.823 52 V HA 0.696 4.898 4.120 0.136 0.000 0.312 52 V C -0.605 175.541 176.094 0.087 0.000 1.072 52 V CA -0.757 61.573 62.300 0.051 0.000 0.937 52 V CB 1.863 33.691 31.823 0.009 0.000 1.013 52 V HN 0.391 nan 8.190 nan 0.000 0.430 53 V N 4.254 124.213 119.914 0.075 0.000 2.370 53 V HA 0.649 4.851 4.120 0.136 0.000 0.279 53 V C 0.099 176.146 176.094 -0.078 0.000 1.029 53 V CA -0.237 62.092 62.300 0.049 0.000 0.870 53 V CB 1.067 32.965 31.823 0.125 0.000 0.984 53 V HN 0.806 nan 8.190 nan 0.000 0.451 54 V N 5.117 124.932 119.914 -0.165 0.000 3.074 54 V HA 0.638 4.840 4.120 0.136 0.000 0.314 54 V C -0.246 175.728 176.094 -0.201 0.000 1.117 54 V CA -0.697 61.504 62.300 -0.164 0.000 1.014 54 V CB 2.117 33.855 31.823 -0.142 0.000 1.057 54 V HN 1.019 nan 8.190 nan 0.000 0.438 71 F N 3.473 123.423 119.950 -0.001 0.000 2.623 71 F HA 0.525 5.134 4.527 0.136 0.000 0.323 71 F C -0.692 175.106 175.800 -0.004 0.000 1.158 71 F CA -0.032 57.967 58.000 -0.002 0.000 1.030 71 F CB 1.536 40.535 39.000 -0.002 0.000 1.280 71 F HN 0.509 nan 8.300 nan 0.000 0.474 72 T N 2.605 116.751 114.554 -0.680 0.000 1.654 72 T HA -0.015 4.417 4.350 0.136 0.000 0.631 72 T C 0.241 174.822 174.700 -0.198 0.000 0.940 72 T CA 0.287 62.084 62.100 -0.503 0.000 3.353 72 T CB -1.990 66.524 68.868 -0.590 0.000 1.933 72 T HN 1.573 nan 8.240 nan 0.000 0.395 73 G N 2.701 111.413 108.800 -0.146 0.000 2.504 73 G HA2 0.612 4.653 3.960 0.136 0.000 0.257 73 G HA3 0.612 4.653 3.960 0.136 0.000 0.257 73 G C 0.343 175.208 174.900 -0.058 0.000 1.451 73 G CA 0.018 45.073 45.100 -0.075 0.000 1.059 73 G HN 0.829 nan 8.290 nan 0.000 0.550 74 E N -1.729 118.448 120.200 -0.037 0.000 3.700 74 E HA 0.532 4.963 4.350 0.136 0.000 0.357 74 E C 0.002 176.587 176.600 -0.026 0.000 0.577 74 E CA -0.325 56.058 56.400 -0.028 0.000 1.888 74 E CB 0.089 29.779 29.700 -0.015 0.000 2.230 74 E HN 0.482 nan 8.360 nan 0.000 0.479 75 T N -0.587 113.960 114.554 -0.013 0.000 2.942 75 T HA 0.390 4.822 4.350 0.136 0.000 0.327 75 T C -1.982 172.724 174.700 0.010 0.000 1.360 75 T CA -0.817 61.282 62.100 -0.003 0.000 1.055 75 T CB 0.787 69.651 68.868 -0.007 0.000 1.261 75 T HN 0.308 nan 8.240 nan 0.000 0.485 76 L N 4.708 125.950 121.223 0.032 0.000 2.369 76 L HA 0.585 5.007 4.340 0.136 0.000 0.279 76 L C -0.487 176.396 176.870 0.022 0.000 1.108 76 L CA 0.541 55.399 54.840 0.031 0.000 0.852 76 L CB -0.247 41.842 42.059 0.051 0.000 1.169 76 L HN 0.542 nan 8.230 nan 0.000 0.452 77 K N 5.419 125.821 120.400 0.002 0.000 2.316 77 K HA 0.432 4.833 4.320 0.136 0.000 0.251 77 K C -1.158 175.428 176.600 -0.023 0.000 0.934 77 K CA -1.074 55.207 56.287 -0.009 0.000 0.802 77 K CB 2.402 34.894 32.500 -0.013 0.000 1.171 77 K HN 0.557 nan 8.250 nan 0.000 0.426 78 L N 4.516 125.718 121.223 -0.036 0.000 2.360 78 L HA 0.200 4.622 4.340 0.136 0.000 0.276 78 L C -2.237 174.591 176.870 -0.069 0.000 1.121 78 L CA -1.148 53.664 54.840 -0.047 0.000 0.845 78 L CB 0.385 42.409 42.059 -0.059 0.000 1.143 78 L HN 0.420 nan 8.230 nan 0.000 0.452 79 P HA 0.153 nan 4.420 nan 0.000 0.252 79 P C -0.798 176.407 177.300 -0.159 0.000 1.727 79 P CA -0.234 62.813 63.100 -0.088 0.000 1.134 79 P CB 0.327 31.997 31.700 -0.050 0.000 1.876 80 A N 3.001 125.644 122.820 -0.295 0.000 2.450 80 A HA 0.500 4.902 4.320 0.136 0.000 0.255 80 A C 0.281 177.485 177.584 -0.634 0.000 1.096 80 A CA 0.348 51.999 52.037 -0.643 0.000 0.778 80 A CB 0.025 18.355 19.000 -1.117 0.000 1.031 80 A HN 0.447 nan 8.150 nan 0.000 0.494 81 S N 0.803 116.245 115.700 -0.431 0.000 2.550 81 S HA 0.355 4.906 4.470 0.136 0.000 0.270 81 S C 0.932 175.646 174.600 0.189 0.000 1.145 81 S CA -0.396 57.781 58.200 -0.040 0.000 0.852 81 S CB 1.631 64.811 63.200 -0.034 0.000 1.119 81 S HN 0.600 nan 8.310 nan 0.000 0.465 82 V N 0.639 120.665 119.914 0.186 0.000 2.515 82 V HA -0.145 4.057 4.120 0.136 0.000 0.250 82 V C 1.066 177.136 176.094 -0.040 0.000 1.058 82 V CA 2.075 64.366 62.300 -0.015 0.000 1.064 82 V CB -1.022 30.816 31.823 0.026 0.000 0.675 82 V HN 0.983 nan 8.190 nan 0.000 0.461 83 D N -0.992 119.404 120.400 -0.005 0.000 2.894 83 D HA 0.157 4.878 4.640 0.136 0.000 0.248 83 D C 1.258 177.537 176.300 -0.035 0.000 1.291 83 D CA 0.004 53.989 54.000 -0.025 0.000 0.840 83 D CB -0.212 40.578 40.800 -0.018 0.000 1.044 83 D HN 0.267 nan 8.370 nan 0.000 0.484 84 L N 0.041 121.246 121.223 -0.029 0.000 2.156 84 L HA 0.075 4.497 4.340 0.136 0.000 0.208 84 L C 1.173 177.991 176.870 -0.086 0.000 1.095 84 L CA 0.217 55.026 54.840 -0.051 0.000 0.770 84 L CB -0.109 41.942 42.059 -0.013 0.000 0.914 84 L HN 0.407 nan 8.230 nan 0.000 0.439 85 L N -1.050 120.130 121.223 -0.071 0.000 2.499 85 L HA 0.358 4.780 4.340 0.136 0.000 0.273 85 L C 0.817 177.639 176.870 -0.081 0.000 1.195 85 L CA 0.570 55.359 54.840 -0.084 0.000 0.882 85 L CB 0.408 42.423 42.059 -0.072 0.000 1.133 85 L HN 0.269 nan 8.230 nan 0.000 0.483 86 G N 2.698 111.440 108.800 -0.097 0.000 2.184 86 G HA2 -0.162 3.879 3.960 0.136 0.000 0.206 86 G HA3 -0.162 3.879 3.960 0.136 0.000 0.206 86 G C 0.233 175.066 174.900 -0.112 0.000 0.995 86 G CA -0.265 44.786 45.100 -0.082 0.000 0.651 86 G HN 0.690 nan 8.290 nan 0.000 0.511 87 R N -0.327 120.075 120.500 -0.162 0.000 2.854 87 R HA 0.764 5.186 4.340 0.136 0.000 0.271 87 R C -0.586 175.548 176.300 -0.277 0.000 0.996 87 R CA -0.837 55.154 56.100 -0.182 0.000 0.961 87 R CB 1.611 31.817 30.300 -0.156 0.000 1.182 87 R HN 0.226 nan 8.270 nan 0.000 0.479 88 I N 3.390 123.815 120.570 -0.243 0.000 2.389 88 I HA 0.256 4.508 4.170 0.136 0.000 0.288 88 I C -0.142 175.834 176.117 -0.235 0.000 0.999 88 I CA -0.502 60.629 61.300 -0.282 0.000 1.129 88 I CB 1.206 39.085 38.000 -0.202 0.000 1.288 88 I HN 0.153 nan 8.210 nan 0.000 0.444 89 L N 3.940 124.970 121.223 -0.320 0.000 2.778 89 L HA 0.599 5.020 4.340 0.136 0.000 0.246 89 L C 0.971 177.850 176.870 0.015 0.000 1.820 89 L CA -0.186 54.567 54.840 -0.145 0.000 1.986 89 L CB 0.314 42.297 42.059 -0.127 0.000 2.298 89 L HN 0.699 nan 8.230 nan 0.000 0.580 90 S N -2.728 113.099 115.700 0.211 0.000 3.897 90 S HA 0.473 5.025 4.470 0.136 0.000 0.214 90 S C 0.563 175.268 174.600 0.176 0.000 1.102 90 S CA 0.587 58.904 58.200 0.195 0.000 1.116 90 S CB 1.512 64.762 63.200 0.083 0.000 1.288 90 S HN 1.039 nan 8.310 nan 0.000 0.458 91 G N 1.649 110.520 108.800 0.117 0.000 2.010 91 G HA2 0.250 4.292 3.960 0.136 0.000 0.088 91 G HA3 0.250 4.292 3.960 0.136 0.000 0.088 91 G C -0.492 174.408 174.900 -0.000 0.000 1.216 91 G CA 0.314 45.418 45.100 0.006 0.000 1.074 91 G HN 0.934 nan 8.290 nan 0.000 0.300 92 S N 0.525 116.218 115.700 -0.012 0.000 2.616 92 S HA 0.582 5.134 4.470 0.136 0.000 0.277 92 S C 1.212 175.814 174.600 0.004 0.000 1.234 92 S CA 1.242 59.437 58.200 -0.008 0.000 1.028 92 S CB 0.728 63.917 63.200 -0.018 0.000 0.988 92 S HN 2.460 nan 8.310 nan 0.000 0.522 93 G N 2.914 111.716 108.800 0.004 0.000 3.377 93 G HA2 -0.265 3.776 3.960 0.136 0.000 0.304 93 G HA3 -0.265 3.776 3.960 0.136 0.000 0.304 93 G C 0.373 175.279 174.900 0.010 0.000 1.366 93 G CA 1.525 46.628 45.100 0.006 0.000 1.020 93 G HN 1.133 nan 8.290 nan 0.000 0.621 94 E N -1.256 118.954 120.200 0.016 0.000 2.100 94 E HA 0.055 4.486 4.350 0.136 0.000 0.281 94 E C -2.680 173.928 176.600 0.013 0.000 1.061 94 E CA 0.830 57.246 56.400 0.028 0.000 2.102 94 E CB -0.946 28.769 29.700 0.026 0.000 2.840 94 E HN 0.646 nan 8.360 nan 0.000 1.121 95 P HA 0.371 nan 4.420 nan 0.000 0.279 95 P C -0.522 176.765 177.300 -0.022 0.000 1.239 95 P CA 0.218 63.301 63.100 -0.030 0.000 0.789 95 P CB 0.721 32.401 31.700 -0.033 0.000 0.933 96 R N 1.932 122.412 120.500 -0.033 0.000 2.613 96 R HA 0.104 4.525 4.340 0.136 0.000 0.361 96 R C -0.115 176.171 176.300 -0.023 0.000 1.072 96 R CA 0.190 56.279 56.100 -0.020 0.000 1.089 96 R CB 0.315 30.608 30.300 -0.011 0.000 1.343 96 R HN 0.562 nan 8.270 nan 0.000 0.571 97 D N -1.357 119.023 120.400 -0.032 0.000 2.480 97 D HA 0.039 4.761 4.640 0.136 0.000 0.243 97 D C 0.675 176.962 176.300 -0.022 0.000 1.120 97 D CA 0.204 54.186 54.000 -0.031 0.000 0.835 97 D CB 0.442 41.211 40.800 -0.050 0.000 1.204 97 D HN 0.072 nan 8.370 nan 0.000 0.513 98 G N -0.228 108.559 108.800 -0.021 0.000 3.115 98 G HA2 0.295 4.336 3.960 0.136 0.000 0.291 98 G HA3 0.295 4.336 3.960 0.136 0.000 0.291 98 G C 0.618 175.506 174.900 -0.021 0.000 1.012 98 G CA 0.069 45.159 45.100 -0.017 0.000 0.929 98 G HN 1.135 nan 8.290 nan 0.000 0.413 99 G N 1.791 110.578 108.800 -0.022 0.000 4.611 99 G HA2 0.399 4.441 3.960 0.136 0.000 0.220 99 G HA3 0.399 4.441 3.960 0.136 0.000 0.220 99 G C -1.786 173.103 174.900 -0.018 0.000 0.717 99 G CA 0.550 45.638 45.100 -0.020 0.000 0.953 99 G HN 1.000 nan 8.290 nan 0.000 0.728 100 P HA 0.491 nan 4.420 nan 0.000 0.274 100 P C 0.300 177.588 177.300 -0.020 0.000 1.504 100 P CA -0.715 62.375 63.100 -0.017 0.000 1.011 100 P CB 0.175 31.866 31.700 -0.015 0.000 1.366 101 R N 3.671 124.161 120.500 -0.018 0.000 2.500 101 R HA -0.018 4.404 4.340 0.136 0.000 0.281 101 R C 0.493 176.781 176.300 -0.020 0.000 0.953 101 R CA 0.137 56.226 56.100 -0.018 0.000 1.108 101 R CB -0.614 29.678 30.300 -0.012 0.000 0.901 101 R HN 0.308 nan 8.270 nan 0.000 0.410 102 I N 3.160 123.715 120.570 -0.025 0.000 2.845 102 I HA -0.040 4.212 4.170 0.136 0.000 0.296 102 I C 0.651 176.753 176.117 -0.025 0.000 1.216 102 I CA -0.332 60.951 61.300 -0.028 0.000 1.438 102 I CB -0.507 37.471 38.000 -0.037 0.000 1.342 102 I HN 0.602 nan 8.210 nan 0.000 0.577 103 V N 4.931 124.832 119.914 -0.020 0.000 2.455 103 V HA 0.354 4.556 4.120 0.136 0.000 0.273 103 V C -2.226 173.855 176.094 -0.022 0.000 1.045 103 V CA -1.511 60.779 62.300 -0.017 0.000 0.976 103 V CB 0.236 32.054 31.823 -0.009 0.000 0.993 103 V HN 0.625 nan 8.190 nan 0.000 0.475 104 P HA 0.435 nan 4.420 nan 0.000 0.276 104 P C -0.522 176.767 177.300 -0.018 0.000 1.252 104 P CA -0.300 62.773 63.100 -0.046 0.000 0.802 104 P CB 0.768 32.435 31.700 -0.054 0.000 1.035 105 D N -2.572 117.819 120.400 -0.015 0.000 2.527 105 D HA 0.136 4.858 4.640 0.136 0.000 0.224 105 D C -0.106 176.218 176.300 0.039 0.000 1.217 105 D CA -0.089 53.934 54.000 0.037 0.000 0.819 105 D CB 0.325 41.186 40.800 0.102 0.000 1.061 105 D HN 0.291 nan 8.370 nan 0.000 0.515 106 Q N 0.515 120.295 119.800 -0.033 0.000 2.507 106 Q HA 0.255 4.676 4.340 0.136 0.000 0.248 106 Q C -1.825 174.122 176.000 -0.088 0.000 0.941 106 Q CA -0.524 55.262 55.803 -0.028 0.000 1.003 106 Q CB 1.449 30.217 28.738 0.049 0.000 1.517 106 Q HN 0.157 nan 8.270 nan 0.000 0.443 107 L N 4.325 125.519 121.223 -0.048 0.000 2.305 107 L HA 0.561 4.983 4.340 0.136 0.000 0.281 107 L C -0.573 176.277 176.870 -0.033 0.000 1.085 107 L CA -0.266 54.545 54.840 -0.050 0.000 0.813 107 L CB 0.699 42.740 42.059 -0.029 0.000 1.157 107 L HN 0.458 nan 8.230 nan 0.000 0.436 108 L N 2.537 123.737 121.223 -0.039 0.000 2.436 108 L HA 0.384 4.805 4.340 0.136 0.000 0.268 108 L C -0.838 176.028 176.870 -0.007 0.000 0.974 108 L CA -0.929 53.903 54.840 -0.014 0.000 0.826 108 L CB 2.299 44.355 42.059 -0.006 0.000 1.291 108 L HN 0.458 nan 8.230 nan 0.000 0.406 109 D N 1.873 122.276 120.400 0.005 0.000 2.443 109 D HA 0.094 4.815 4.640 0.136 0.000 0.239 109 D C 1.161 177.474 176.300 0.022 0.000 1.136 109 D CA 0.162 54.170 54.000 0.014 0.000 0.879 109 D CB 1.381 42.188 40.800 0.011 0.000 1.195 109 D HN 0.487 nan 8.370 nan 0.000 0.443 110 I N 0.206 120.803 120.570 0.045 0.000 2.480 110 I HA -0.087 4.165 4.170 0.136 0.000 0.251 110 I C 1.378 177.535 176.117 0.067 0.000 1.124 110 I CA 0.345 61.669 61.300 0.040 0.000 1.444 110 I CB -0.295 37.724 38.000 0.031 0.000 1.098 110 I HN 0.139 nan 8.210 nan 0.000 0.428 111 N N 1.930 120.702 118.700 0.120 0.000 2.515 111 N HA 0.055 4.877 4.740 0.136 0.000 0.191 111 N C 1.302 176.846 175.510 0.057 0.000 1.182 111 N CA 0.928 54.054 53.050 0.127 0.000 0.879 111 N CB 0.382 38.962 38.487 0.156 0.000 0.984 111 N HN 0.657 nan 8.380 nan 0.000 0.453 112 G N -1.313 107.507 108.800 0.033 0.000 2.154 112 G HA2 -0.182 3.859 3.960 0.136 0.000 0.186 112 G HA3 -0.182 3.859 3.960 0.136 0.000 0.186 112 G C 0.812 175.706 174.900 -0.010 0.000 1.000 112 G CA 0.171 45.278 45.100 0.010 0.000 0.664 112 G HN 0.642 nan 8.290 nan 0.000 0.513 113 A N 0.276 123.092 122.820 -0.006 0.000 2.016 113 A HA 0.570 4.972 4.320 0.136 0.000 0.217 113 A C 2.768 180.343 177.584 -0.015 0.000 1.162 113 A CA 2.149 54.178 52.037 -0.015 0.000 0.662 113 A CB -0.660 18.331 19.000 -0.014 0.000 0.812 113 A HN 1.878 nan 8.150 nan 0.000 0.450 114 A N -0.212 122.604 122.820 -0.007 0.000 1.894 114 A HA -0.298 4.103 4.320 0.136 0.000 0.220 114 A C 2.186 179.780 177.584 0.017 0.000 1.237 114 A CA 2.588 54.631 52.037 0.010 0.000 0.660 114 A CB -0.472 18.543 19.000 0.026 0.000 0.835 114 A HN 0.548 nan 8.150 nan 0.000 0.461 115 M N -1.479 118.115 119.600 -0.010 0.000 2.749 115 M HA 0.132 4.693 4.480 0.136 0.000 0.240 115 M C 0.078 176.356 176.300 -0.037 0.000 1.285 115 M CA 0.542 55.849 55.300 0.011 0.000 1.267 115 M CB 0.105 32.746 32.600 0.067 0.000 1.184 115 M HN 0.551 nan 8.290 nan 0.000 0.526 116 N N 0.974 119.599 118.700 -0.125 0.000 2.362 116 N HA 0.321 5.142 4.740 0.136 0.000 0.298 116 N C -2.628 172.642 175.510 -0.401 0.000 1.048 116 N CA -1.482 51.439 53.050 -0.216 0.000 0.858 116 N CB 1.445 39.846 38.487 -0.143 0.000 1.218 116 N HN 0.012 nan 8.380 nan 0.000 0.488 117 P HA 0.131 nan 4.420 nan 0.000 0.257 117 P C -0.520 176.447 177.300 -0.556 0.000 1.241 117 P CA 0.150 62.724 63.100 -0.876 0.000 0.816 117 P CB 0.079 31.347 31.700 -0.719 0.000 1.150 118 Y N 0.947 121.127 120.300 -0.200 0.000 2.335 118 Y HA 0.427 5.059 4.550 0.136 0.000 0.331 118 Y C 1.157 177.001 175.900 -0.093 0.000 1.094 118 Y CA -1.376 56.658 58.100 -0.110 0.000 1.253 118 Y CB 0.774 39.198 38.460 -0.059 0.000 1.203 118 Y HN -0.080 nan 8.280 nan 0.000 0.508 119 A N 4.665 127.561 122.820 0.127 0.000 2.331 119 A HA 0.355 4.757 4.320 0.136 0.000 0.283 119 A C 0.207 177.826 177.584 0.058 0.000 1.142 119 A CA -0.843 51.232 52.037 0.064 0.000 0.812 119 A CB 0.293 19.328 19.000 0.058 0.000 1.074 119 A HN 0.860 nan 8.150 nan 0.000 0.497 120 R N 2.192 122.714 120.500 0.037 0.000 3.206 120 R HA 0.289 4.710 4.340 0.136 0.000 0.209 120 R C -1.151 175.161 176.300 0.019 0.000 1.632 120 R CA 0.399 56.512 56.100 0.022 0.000 1.234 120 R CB -0.697 29.613 30.300 0.016 0.000 1.270 120 R HN 0.611 nan 8.270 nan 0.000 0.665 121 L N 2.347 123.582 121.223 0.020 0.000 2.465 121 L HA 0.492 4.914 4.340 0.136 0.000 0.257 121 L C -2.250 174.630 176.870 0.017 0.000 0.988 121 L CA -2.272 52.582 54.840 0.023 0.000 0.827 121 L CB 2.962 45.042 42.059 0.036 0.000 1.397 121 L HN 0.264 nan 8.230 nan 0.000 0.410 122 P HA 0.302 nan 4.420 nan 0.000 0.279 122 P C -2.690 174.624 177.300 0.022 0.000 1.239 122 P CA -1.491 61.616 63.100 0.012 0.000 0.789 122 P CB 0.052 31.759 31.700 0.010 0.000 0.933 123 P HA 0.074 nan 4.420 nan 0.000 0.265 123 P C 0.549 177.870 177.300 0.036 0.000 1.187 123 P CA 0.280 63.399 63.100 0.031 0.000 0.766 123 P CB 0.757 32.471 31.700 0.023 0.000 0.820 124 K N 1.404 121.832 120.400 0.047 0.000 2.550 124 K HA 0.089 4.491 4.320 0.136 0.000 0.225 124 K C 0.334 176.968 176.600 0.058 0.000 1.361 124 K CA -0.055 56.260 56.287 0.047 0.000 0.801 124 K CB 0.334 32.864 32.500 0.051 0.000 1.698 124 K HN 0.203 nan 8.250 nan 0.000 0.411 125 D N 0.595 121.027 120.400 0.054 0.000 2.388 125 D HA 0.118 4.840 4.640 0.136 0.000 0.221 125 D C -0.634 175.780 176.300 0.189 0.000 1.133 125 D CA 0.021 54.071 54.000 0.084 0.000 0.831 125 D CB -0.034 40.791 40.800 0.042 0.000 0.962 125 D HN 0.257 nan 8.370 nan 0.000 0.502 126 F N 0.621 120.535 119.950 -0.059 0.000 2.146 126 F HA -0.258 4.352 4.527 0.138 0.000 0.469 126 F C -1.869 173.880 175.800 -0.086 0.000 1.272 126 F CA -0.556 57.411 58.000 -0.054 0.000 1.486 126 F CB -0.741 38.237 39.000 -0.038 0.000 3.030 126 F HN -0.149 nan 8.300 nan 0.000 0.636 127 I N 5.137 125.208 120.570 -0.830 0.000 2.474 127 I HA 0.315 4.566 4.170 0.136 0.000 0.294 127 I C -0.329 175.166 176.117 -1.038 0.000 1.005 127 I CA -0.876 59.860 61.300 -0.941 0.000 1.113 127 I CB 1.783 39.546 38.000 -0.396 0.000 1.289 127 I HN 0.728 nan 8.210 nan 0.000 0.436 128 Q N 3.800 123.039 119.800 -0.936 0.000 2.322 128 Q HA 0.210 4.632 4.340 0.136 0.000 0.256 128 Q C 0.542 176.418 176.000 -0.206 0.000 0.960 128 Q CA -0.283 55.312 55.803 -0.346 0.000 0.934 128 Q CB 1.138 29.787 28.738 -0.148 0.000 1.200 128 Q HN 0.880 nan 8.270 nan 0.000 0.435 129 T N 0.095 114.603 114.554 -0.076 0.000 3.022 129 T HA 0.259 4.691 4.350 0.136 0.000 0.250 129 T C 1.249 175.928 174.700 -0.035 0.000 1.060 129 T CA 0.510 62.583 62.100 -0.044 0.000 1.013 129 T CB 0.326 69.195 68.868 0.002 0.000 0.982 129 T HN 0.876 nan 8.240 nan 0.000 0.508 130 G N 1.686 110.467 108.800 -0.031 0.000 2.234 130 G HA2 -0.221 3.821 3.960 0.136 0.000 0.260 130 G HA3 -0.221 3.821 3.960 0.136 0.000 0.260 130 G C 0.064 174.926 174.900 -0.064 0.000 0.987 130 G CA 0.218 45.289 45.100 -0.047 0.000 0.625 130 G HN 0.654 nan 8.290 nan 0.000 0.532 131 I N 1.792 122.331 120.570 -0.052 0.000 2.321 131 I HA 0.283 4.534 4.170 0.136 0.000 0.291 131 I C 1.547 177.601 176.117 -0.104 0.000 0.998 131 I CA -0.331 60.917 61.300 -0.086 0.000 1.227 131 I CB 1.568 39.534 38.000 -0.056 0.000 1.368 131 I HN 0.032 nan 8.210 nan 0.000 0.466 132 S N 2.961 118.516 115.700 -0.241 0.000 2.355 132 S HA -0.148 4.404 4.470 0.136 0.000 0.222 132 S C 2.024 176.535 174.600 -0.148 0.000 1.031 132 S CA 2.005 59.995 58.200 -0.350 0.000 0.993 132 S CB -0.164 62.463 63.200 -0.955 0.000 0.859 132 S HN 0.872 nan 8.310 nan 0.000 0.453 133 T N 0.790 115.258 114.554 -0.143 0.000 2.946 133 T HA 0.043 4.474 4.350 0.136 0.000 0.271 133 T C 1.580 176.371 174.700 0.153 0.000 1.104 133 T CA 0.880 63.057 62.100 0.130 0.000 1.114 133 T CB -0.465 68.449 68.868 0.077 0.000 0.867 133 T HN 0.313 nan 8.240 nan 0.000 0.513 134 I N 1.034 121.657 120.570 0.087 0.000 2.368 134 I HA 0.021 4.272 4.170 0.136 0.000 0.238 134 I C 2.416 178.622 176.117 0.149 0.000 1.076 134 I CA 0.842 62.207 61.300 0.109 0.000 1.397 134 I CB -0.170 37.875 38.000 0.075 0.000 1.141 134 I HN 0.015 nan 8.210 nan 0.000 0.430 135 D N 1.262 121.747 120.400 0.141 0.000 2.103 135 D HA -0.167 4.554 4.640 0.136 0.000 0.190 135 D C 2.114 178.590 176.300 0.294 0.000 0.997 135 D CA 1.863 55.993 54.000 0.217 0.000 0.833 135 D CB -0.766 40.139 40.800 0.175 0.000 0.961 135 D HN 0.398 nan 8.370 nan 0.000 0.447 136 G N -0.404 108.569 108.800 0.288 0.000 2.433 136 G HA2 -0.232 3.810 3.960 0.136 0.000 0.216 136 G HA3 -0.232 3.810 3.960 0.136 0.000 0.216 136 G C 1.661 176.802 174.900 0.402 0.000 1.186 136 G CA 2.146 47.489 45.100 0.405 0.000 0.779 136 G HN 0.474 nan 8.290 nan 0.000 0.543 137 T N -2.848 111.904 114.554 0.330 0.000 3.000 137 T HA 0.155 4.586 4.350 0.136 0.000 0.248 137 T C 0.854 175.653 174.700 0.165 0.000 1.034 137 T CA 0.393 62.644 62.100 0.252 0.000 1.060 137 T CB 0.115 69.181 68.868 0.330 0.000 0.983 137 T HN 0.210 nan 8.240 nan 0.000 0.482 138 N N 1.905 120.703 118.700 0.162 0.000 2.723 138 N HA 0.303 5.125 4.740 0.136 0.000 0.290 138 N C -1.186 174.386 175.510 0.103 0.000 1.882 138 N CA -0.401 52.715 53.050 0.109 0.000 0.851 138 N CB 1.119 39.677 38.487 0.118 0.000 1.234 138 N HN 0.174 nan 8.380 nan 0.000 0.491 139 T N 0.786 115.395 114.554 0.092 0.000 2.939 139 T HA -0.069 4.363 4.350 0.136 0.000 0.312 139 T C 0.195 174.969 174.700 0.123 0.000 1.064 139 T CA 0.136 62.315 62.100 0.131 0.000 1.136 139 T CB 0.640 69.554 68.868 0.077 0.000 1.035 139 T HN 0.183 nan 8.240 nan 0.000 0.538 140 L N 5.034 126.344 121.223 0.145 0.000 2.255 140 L HA 0.488 4.910 4.340 0.136 0.000 0.289 140 L C -0.627 176.290 176.870 0.079 0.000 1.046 140 L CA -0.314 54.579 54.840 0.089 0.000 0.816 140 L CB 0.598 42.691 42.059 0.056 0.000 1.197 140 L HN 0.457 nan 8.230 nan 0.000 0.427 141 V N 5.731 125.689 119.914 0.074 0.000 2.439 141 V HA 0.385 4.586 4.120 0.136 0.000 0.282 141 V C 0.639 176.759 176.094 0.043 0.000 1.039 141 V CA -0.814 61.529 62.300 0.071 0.000 0.913 141 V CB 1.383 33.248 31.823 0.070 0.000 0.983 141 V HN 0.645 nan 8.190 nan 0.000 0.460 142 R N 3.508 124.020 120.500 0.021 0.000 2.976 142 R HA 0.206 4.628 4.340 0.136 0.000 0.354 142 R C 1.185 177.528 176.300 0.071 0.000 0.794 142 R CA 1.135 57.259 56.100 0.040 0.000 1.085 142 R CB -0.538 29.756 30.300 -0.010 0.000 0.896 142 R HN 1.162 nan 8.270 nan 0.000 0.393 143 G N 1.849 110.695 108.800 0.077 0.000 2.183 143 G HA2 -0.199 3.842 3.960 0.136 0.000 0.168 143 G HA3 -0.199 3.842 3.960 0.136 0.000 0.168 143 G C 0.055 174.969 174.900 0.024 0.000 1.008 143 G CA -0.674 44.458 45.100 0.054 0.000 0.677 143 G HN 0.522 nan 8.290 nan 0.000 0.498 144 Q N -0.141 119.683 119.800 0.040 0.000 2.317 144 Q HA 0.530 4.951 4.340 0.136 0.000 0.229 144 Q C -0.074 175.953 176.000 0.045 0.000 0.984 144 Q CA 0.005 55.829 55.803 0.035 0.000 0.911 144 Q CB 0.714 29.479 28.738 0.045 0.000 1.217 144 Q HN 0.209 nan 8.270 nan 0.000 0.501 145 K N 2.034 122.464 120.400 0.050 0.000 2.682 145 K HA 0.246 4.648 4.320 0.136 0.000 0.189 145 K C -1.238 175.419 176.600 0.094 0.000 1.062 145 K CA -0.291 56.054 56.287 0.095 0.000 0.997 145 K CB 0.496 33.051 32.500 0.093 0.000 1.405 145 K HN 0.210 nan 8.250 nan 0.000 0.588 146 L N 4.164 125.432 121.223 0.075 0.000 2.314 146 L HA 0.324 4.745 4.340 0.136 0.000 0.275 146 L C -2.429 174.467 176.870 0.043 0.000 1.068 146 L CA -2.070 52.808 54.840 0.063 0.000 0.894 146 L CB 0.249 42.344 42.059 0.060 0.000 1.275 146 L HN 0.215 nan 8.230 nan 0.000 0.432 147 P HA 0.127 nan 4.420 nan 0.000 0.274 147 P C -0.459 176.842 177.300 0.002 0.000 1.237 147 P CA -0.274 62.798 63.100 -0.046 0.000 0.793 147 P CB 1.278 32.930 31.700 -0.080 0.000 0.977 148 I N 1.277 121.825 120.570 -0.037 0.000 2.321 148 I HA 0.383 4.634 4.170 0.136 0.000 0.291 148 I C -1.036 175.072 176.117 -0.016 0.000 0.998 148 I CA -1.031 60.279 61.300 0.018 0.000 1.227 148 I CB 0.108 38.128 38.000 0.034 0.000 1.368 148 I HN 0.055 nan 8.210 nan 0.000 0.466 149 F N 6.768 126.694 119.950 -0.040 0.000 2.420 149 F HA 0.485 5.094 4.527 0.136 0.000 0.352 149 F C 0.446 176.214 175.800 -0.053 0.000 1.108 149 F CA 0.613 58.584 58.000 -0.048 0.000 1.162 149 F CB 1.117 40.107 39.000 -0.015 0.000 1.118 149 F HN 0.658 nan 8.300 nan 0.000 0.510 150 S N 3.344 119.057 115.700 0.023 0.000 2.752 150 S HA 0.912 5.464 4.470 0.136 0.000 0.284 150 S C -1.414 173.173 174.600 -0.021 0.000 1.189 150 S CA -0.312 57.890 58.200 0.004 0.000 0.835 150 S CB 1.286 64.378 63.200 -0.179 0.000 1.192 150 S HN 0.893 nan 8.310 nan 0.000 0.506 151 A N 0.753 123.585 122.820 0.019 0.000 2.479 151 A HA 0.805 5.206 4.320 0.136 0.000 0.296 151 A C -0.254 177.387 177.584 0.094 0.000 1.121 151 A CA -0.498 51.570 52.037 0.052 0.000 0.743 151 A CB 1.346 20.404 19.000 0.096 0.000 1.323 151 A HN 0.959 nan 8.150 nan 0.000 0.415 152 S N -0.071 115.682 115.700 0.089 0.000 2.575 152 S HA 0.381 4.933 4.470 0.136 0.000 0.295 152 S C 1.232 175.900 174.600 0.113 0.000 1.267 152 S CA 1.532 59.801 58.200 0.115 0.000 1.074 152 S CB -0.399 62.849 63.200 0.079 0.000 0.829 152 S HN 2.582 nan 8.310 nan 0.000 0.497 153 G N 3.424 112.295 108.800 0.118 0.000 2.248 153 G HA2 -0.181 3.861 3.960 0.136 0.000 0.263 153 G HA3 -0.181 3.861 3.960 0.136 0.000 0.263 153 G C -0.565 174.342 174.900 0.012 0.000 1.082 153 G CA 0.245 45.382 45.100 0.062 0.000 0.863 153 G HN 0.719 nan 8.290 nan 0.000 0.495 154 L N -0.182 121.056 121.223 0.025 0.000 2.350 154 L HA 0.704 5.126 4.340 0.136 0.000 0.260 154 L C -1.974 174.844 176.870 -0.088 0.000 1.015 154 L CA -2.231 52.553 54.840 -0.093 0.000 0.821 154 L CB 2.306 44.386 42.059 0.034 0.000 1.370 154 L HN -0.080 nan 8.230 nan 0.000 0.416 155 P HA 0.175 nan 4.420 nan 0.000 0.214 155 P C -0.301 177.041 177.300 0.070 0.000 1.826 155 P CA -0.155 62.916 63.100 -0.048 0.000 0.977 155 P CB -0.314 31.424 31.700 0.062 0.000 1.930 156 H N -0.446 118.696 119.070 0.119 0.000 2.317 156 H HA -0.002 4.635 4.556 0.136 0.000 0.304 156 H C 1.498 176.957 175.328 0.218 0.000 1.067 156 H CA 0.783 56.918 56.048 0.144 0.000 1.352 156 H CB -0.958 28.857 29.762 0.088 0.000 1.398 156 H HN 0.066 nan 8.280 nan 0.000 0.510 157 N N 0.890 119.666 118.700 0.126 0.000 2.137 157 N HA -0.148 4.673 4.740 0.136 0.000 0.190 157 N C 1.629 177.398 175.510 0.431 0.000 1.017 157 N CA 1.508 54.765 53.050 0.345 0.000 0.859 157 N CB -0.232 38.502 38.487 0.411 0.000 1.002 157 N HN 0.512 nan 8.380 nan 0.000 0.428 158 E N 0.661 121.039 120.200 0.297 0.000 2.023 158 E HA -0.146 4.285 4.350 0.136 0.000 0.196 158 E C 2.032 178.981 176.600 0.581 0.000 1.003 158 E CA 1.143 57.736 56.400 0.321 0.000 0.809 158 E CB -0.390 29.354 29.700 0.074 0.000 0.755 158 E HN 0.617 nan 8.360 nan 0.000 0.449 159 I N -1.162 119.720 120.570 0.520 0.000 2.394 159 I HA -0.151 4.101 4.170 0.136 0.000 0.251 159 I C 2.158 178.497 176.117 0.369 0.000 1.136 159 I CA 1.470 63.056 61.300 0.476 0.000 1.425 159 I CB -0.142 38.019 38.000 0.267 0.000 1.079 159 I HN 0.049 nan 8.210 nan 0.000 0.425 160 A N 1.493 124.532 122.820 0.365 0.000 1.865 160 A HA -0.185 4.217 4.320 0.136 0.000 0.217 160 A C 2.171 179.989 177.584 0.390 0.000 1.191 160 A CA 2.115 54.360 52.037 0.348 0.000 0.623 160 A CB -1.136 18.082 19.000 0.364 0.000 0.826 160 A HN 0.498 nan 8.150 nan 0.000 0.444 161 L N -0.342 121.141 121.223 0.433 0.000 2.042 161 L HA -0.238 4.183 4.340 0.136 0.000 0.210 161 L C 2.698 179.611 176.870 0.072 0.000 1.076 161 L CA 2.391 57.379 54.840 0.247 0.000 0.749 161 L CB -0.852 41.446 42.059 0.398 0.000 0.893 161 L HN 0.648 nan 8.230 nan 0.000 0.432 162 Q N -0.041 119.846 119.800 0.144 0.000 2.014 162 Q HA -0.249 4.173 4.340 0.136 0.000 0.207 162 Q C 2.271 178.236 176.000 -0.058 0.000 0.993 162 Q CA 2.699 58.430 55.803 -0.120 0.000 0.850 162 Q CB -0.328 28.418 28.738 0.012 0.000 0.916 162 Q HN 0.685 nan 8.270 nan 0.000 0.417 163 I N -2.055 118.550 120.570 0.058 0.000 2.567 163 I HA -0.098 4.153 4.170 0.136 0.000 0.257 163 I C 2.029 178.206 176.117 0.099 0.000 1.184 163 I CA 1.334 62.675 61.300 0.069 0.000 1.451 163 I CB -0.376 37.685 38.000 0.101 0.000 1.089 163 I HN 0.141 nan 8.210 nan 0.000 0.441 164 A N 2.045 124.926 122.820 0.103 0.000 1.930 164 A HA 0.008 4.410 4.320 0.136 0.000 0.215 164 A C 2.404 179.994 177.584 0.009 0.000 1.176 164 A CA 0.950 53.067 52.037 0.134 0.000 0.632 164 A CB -0.371 18.739 19.000 0.183 0.000 0.819 164 A HN 0.487 nan 8.150 nan 0.000 0.445 165 R N -0.471 119.945 120.500 -0.140 0.000 2.161 165 R HA 0.069 4.490 4.340 0.136 0.000 0.213 165 R C 2.096 178.344 176.300 -0.086 0.000 1.055 165 R CA 1.147 57.139 56.100 -0.179 0.000 0.996 165 R CB -0.131 29.977 30.300 -0.318 0.000 0.901 165 R HN 0.596 nan 8.270 nan 0.000 0.456 166 Q N 0.602 120.361 119.800 -0.068 0.000 2.297 166 Q HA 0.235 4.657 4.340 0.136 0.000 0.203 166 Q C 0.449 176.439 176.000 -0.016 0.000 0.931 166 Q CA 0.186 55.955 55.803 -0.057 0.000 0.885 166 Q CB 0.329 29.016 28.738 -0.085 0.000 0.991 166 Q HN 0.233 nan 8.270 nan 0.000 0.498 167 A N 1.900 124.746 122.820 0.044 0.000 2.561 167 A HA 0.231 4.633 4.320 0.136 0.000 0.234 167 A C 0.331 177.809 177.584 -0.177 0.000 1.055 167 A CA 0.728 52.760 52.037 -0.009 0.000 0.756 167 A CB 0.062 19.177 19.000 0.191 0.000 0.986 167 A HN 0.336 nan 8.150 nan 0.000 0.505 168 S N -0.496 114.873 115.700 -0.553 0.000 2.636 168 S HA 0.602 5.154 4.470 0.136 0.000 0.268 168 S C -0.841 173.282 174.600 -0.795 0.000 1.159 168 S CA -0.084 57.648 58.200 -0.781 0.000 0.815 168 S CB 1.130 64.161 63.200 -0.282 0.000 1.130 168 S HN 1.971 nan 8.310 nan 0.000 0.471 169 V N -0.833 118.716 119.914 -0.608 0.000 2.320 169 V HA 0.592 4.793 4.120 0.136 0.000 0.268 169 V C -2.757 173.218 176.094 -0.197 0.000 1.021 169 V CA -1.731 60.295 62.300 -0.456 0.000 0.813 169 V CB -0.035 31.537 31.823 -0.418 0.000 1.054 169 V HN 0.814 nan 8.190 nan 0.000 0.444 170 P HA 0.428 nan 4.420 nan 0.000 0.265 170 P C 0.886 178.215 177.300 0.049 0.000 1.193 170 P CA 1.742 64.846 63.100 0.007 0.000 0.765 170 P CB 1.264 33.009 31.700 0.075 0.000 0.823 171 G N 2.436 111.262 108.800 0.045 0.000 2.955 171 G HA2 -0.202 3.840 3.960 0.136 0.000 0.230 171 G HA3 -0.202 3.840 3.960 0.136 0.000 0.230 171 G C -0.094 174.837 174.900 0.052 0.000 1.587 171 G CA 0.015 45.148 45.100 0.055 0.000 1.216 171 G HN 0.888 nan 8.290 nan 0.000 0.527 172 S N 0.924 116.657 115.700 0.054 0.000 2.599 172 S HA 0.302 4.854 4.470 0.136 0.000 0.303 172 S C 0.379 175.042 174.600 0.106 0.000 1.267 172 S CA 1.211 59.462 58.200 0.086 0.000 1.055 172 S CB 1.501 64.768 63.200 0.112 0.000 0.790 172 S HN 1.051 nan 8.310 nan 0.000 0.500 173 E N 2.140 122.401 120.200 0.101 0.000 2.261 173 E HA 0.292 4.724 4.350 0.136 0.000 0.308 173 E C -1.043 175.620 176.600 0.106 0.000 1.400 173 E CA -0.154 56.301 56.400 0.091 0.000 1.542 173 E CB -0.565 29.173 29.700 0.064 0.000 1.369 173 E HN 0.576 nan 8.360 nan 0.000 0.493 174 S N 1.097 116.892 115.700 0.159 0.000 2.594 174 S HA 0.690 5.242 4.470 0.136 0.000 0.296 174 S C -0.357 174.350 174.600 0.179 0.000 1.124 174 S CA -0.560 57.717 58.200 0.128 0.000 1.011 174 S CB 1.622 64.856 63.200 0.056 0.000 1.016 174 S HN 0.546 nan 8.310 nan 0.000 0.485 175 A N 2.230 125.117 122.820 0.112 0.000 2.577 175 A HA 0.374 4.776 4.320 0.136 0.000 0.233 175 A C -0.477 177.243 177.584 0.227 0.000 1.076 175 A CA 0.380 52.498 52.037 0.135 0.000 0.767 175 A CB -0.181 18.858 19.000 0.065 0.000 1.017 175 A HN 0.786 nan 8.150 nan 0.000 0.511 176 F N 1.523 121.511 119.950 0.064 0.000 2.445 176 F HA 0.593 5.202 4.527 0.137 0.000 0.348 176 F C 0.219 176.052 175.800 0.055 0.000 1.125 176 F CA -0.353 57.693 58.000 0.076 0.000 0.983 176 F CB 0.780 39.821 39.000 0.067 0.000 1.198 176 F HN 0.778 nan 8.300 nan 0.000 0.436 177 A N 4.501 127.007 122.820 -0.523 0.000 2.269 177 A HA 0.857 5.258 4.320 0.136 0.000 0.319 177 A C -1.378 175.783 177.584 -0.706 0.000 1.110 177 A CA -0.645 51.120 52.037 -0.453 0.000 0.847 177 A CB 1.342 20.211 19.000 -0.217 0.000 1.161 177 A HN 0.600 nan 8.150 nan 0.000 0.497 178 V N 1.273 120.982 119.914 -0.342 0.000 2.525 178 V HA 0.367 4.568 4.120 0.136 0.000 0.299 178 V C -0.626 175.454 176.094 -0.023 0.000 1.034 178 V CA -0.510 61.684 62.300 -0.178 0.000 0.863 178 V CB 1.512 33.331 31.823 -0.007 0.000 0.999 178 V HN 0.647 nan 8.190 nan 0.000 0.423 179 V N 5.350 125.280 119.914 0.027 0.000 2.407 179 V HA 0.482 4.684 4.120 0.136 0.000 0.278 179 V C -0.591 175.599 176.094 0.159 0.000 1.037 179 V CA -0.406 61.954 62.300 0.100 0.000 0.900 179 V CB 1.449 33.356 31.823 0.142 0.000 0.983 179 V HN 0.727 nan 8.190 nan 0.000 0.459 180 F N 4.169 124.120 119.950 0.001 0.000 2.477 180 F HA 0.783 5.391 4.527 0.136 0.000 0.335 180 F C 0.075 175.878 175.800 0.006 0.000 1.130 180 F CA -0.439 57.561 58.000 0.001 0.000 0.948 180 F CB 1.273 40.278 39.000 0.008 0.000 1.154 180 F HN 0.555 nan 8.300 nan 0.000 0.439 181 A N 4.864 127.484 122.820 -0.332 0.000 2.343 181 A HA 0.875 5.277 4.320 0.136 0.000 0.308 181 A C -1.404 175.995 177.584 -0.308 0.000 1.092 181 A CA -0.370 51.594 52.037 -0.121 0.000 0.751 181 A CB 0.925 19.895 19.000 -0.050 0.000 1.203 181 A HN 1.096 nan 8.150 nan 0.000 0.452 182 A N 2.823 125.592 122.820 -0.086 0.000 2.350 182 A HA 0.859 5.261 4.320 0.136 0.000 0.324 182 A C -0.451 177.143 177.584 0.017 0.000 1.118 182 A CA -0.435 51.566 52.037 -0.060 0.000 0.783 182 A CB 0.783 19.800 19.000 0.028 0.000 1.236 182 A HN 0.832 nan 8.150 nan 0.000 0.457 183 M N 1.290 120.905 119.600 0.024 0.000 2.395 183 M HA 0.521 5.083 4.480 0.136 0.000 0.307 183 M C 0.871 177.206 176.300 0.057 0.000 1.091 183 M CA 0.193 55.518 55.300 0.041 0.000 0.919 183 M CB 2.134 34.762 32.600 0.047 0.000 1.662 183 M HN 1.399 nan 8.290 nan 0.000 0.440 184 G N 2.950 111.777 108.800 0.045 0.000 2.390 184 G HA2 -0.225 3.817 3.960 0.136 0.000 0.299 184 G HA3 -0.225 3.817 3.960 0.136 0.000 0.299 184 G C -0.202 174.738 174.900 0.067 0.000 1.002 184 G CA 0.646 45.771 45.100 0.043 0.000 0.979 184 G HN 0.838 nan 8.290 nan 0.000 0.513 185 I N -2.150 118.475 120.570 0.091 0.000 2.797 185 I HA 0.834 5.085 4.170 0.136 0.000 0.310 185 I C 0.822 176.983 176.117 0.074 0.000 0.990 185 I CA -0.488 60.882 61.300 0.115 0.000 1.228 185 I CB 1.504 39.634 38.000 0.217 0.000 1.406 185 I HN 0.235 nan 8.210 nan 0.000 0.534 186 T N 0.473 115.058 114.554 0.051 0.000 2.899 186 T HA 0.262 4.694 4.350 0.136 0.000 0.284 186 T C 0.729 175.439 174.700 0.017 0.000 1.004 186 T CA -0.490 61.626 62.100 0.027 0.000 1.043 186 T CB 0.977 69.856 68.868 0.017 0.000 1.013 186 T HN 0.733 nan 8.240 nan 0.000 0.518 187 N N 1.159 119.869 118.700 0.017 0.000 2.137 187 N HA -0.134 4.688 4.740 0.136 0.000 0.190 187 N C 1.724 177.234 175.510 0.001 0.000 1.017 187 N CA 1.351 54.410 53.050 0.015 0.000 0.859 187 N CB -0.305 38.192 38.487 0.016 0.000 1.002 187 N HN 0.672 nan 8.380 nan 0.000 0.428 188 E N 1.067 121.267 120.200 0.001 0.000 2.031 188 E HA -0.161 4.270 4.350 0.136 0.000 0.193 188 E C 1.784 178.363 176.600 -0.036 0.000 0.994 188 E CA 0.913 57.325 56.400 0.020 0.000 0.800 188 E CB -0.278 29.446 29.700 0.041 0.000 0.752 188 E HN 0.555 nan 8.360 nan 0.000 0.447 189 E N 0.748 120.852 120.200 -0.160 0.000 2.085 189 E HA -0.190 4.241 4.350 0.136 0.000 0.194 189 E C 2.041 178.205 176.600 -0.727 0.000 0.994 189 E CA 1.127 57.156 56.400 -0.618 0.000 0.801 189 E CB -0.142 29.346 29.700 -0.352 0.000 0.743 189 E HN 0.208 nan 8.360 nan 0.000 0.453 190 A N 0.966 123.683 122.820 -0.173 0.000 1.933 190 A HA -0.261 4.140 4.320 0.136 0.000 0.218 190 A C 2.112 179.688 177.584 -0.013 0.000 1.175 190 A CA 1.671 53.732 52.037 0.039 0.000 0.628 190 A CB -0.420 18.630 19.000 0.085 0.000 0.814 190 A HN 0.132 nan 8.150 nan 0.000 0.444 191 Q N -0.668 119.105 119.800 -0.045 0.000 2.084 191 Q HA -0.189 4.233 4.340 0.136 0.000 0.202 191 Q C 1.685 177.712 176.000 0.046 0.000 0.978 191 Q CA 2.333 58.147 55.803 0.018 0.000 0.844 191 Q CB -0.550 28.212 28.738 0.040 0.000 0.898 191 Q HN 0.907 nan 8.270 nan 0.000 0.426 192 Y N -2.667 117.561 120.300 -0.120 0.000 2.482 192 Y HA 0.297 4.929 4.550 0.136 0.000 0.270 192 Y C 1.115 176.979 175.900 -0.059 0.000 1.152 192 Y CA -0.328 57.699 58.100 -0.121 0.000 1.292 192 Y CB -0.503 37.849 38.460 -0.180 0.000 1.070 192 Y HN 0.035 nan 8.280 nan 0.000 0.528 193 F N 0.354 120.204 119.950 -0.168 0.000 2.128 193 F HA -0.126 4.482 4.527 0.136 0.000 0.295 193 F C 2.439 178.307 175.800 0.114 0.000 1.100 193 F CA 1.150 59.108 58.000 -0.070 0.000 1.260 193 F CB -0.159 38.780 39.000 -0.103 0.000 1.009 193 F HN 0.071 nan 8.300 nan 0.000 0.476 194 M N 0.104 119.865 119.600 0.268 0.000 2.086 194 M HA -0.203 4.359 4.480 0.136 0.000 0.261 194 M C 2.467 178.877 176.300 0.185 0.000 1.067 194 M CA 2.054 57.470 55.300 0.192 0.000 1.116 194 M CB -0.609 32.050 32.600 0.099 0.000 1.348 194 M HN 0.181 nan 8.290 nan 0.000 0.407 195 S N -0.089 115.701 115.700 0.151 0.000 2.383 195 S HA -0.218 4.334 4.470 0.136 0.000 0.229 195 S C 1.426 176.102 174.600 0.127 0.000 1.030 195 S CA 1.891 60.164 58.200 0.122 0.000 1.002 195 S CB -0.705 62.562 63.200 0.112 0.000 0.829 195 S HN 0.521 nan 8.310 nan 0.000 0.467 196 D N 0.408 120.900 120.400 0.154 0.000 2.149 196 D HA -0.008 4.714 4.640 0.136 0.000 0.201 196 D C 1.433 177.721 176.300 -0.021 0.000 0.972 196 D CA 0.722 54.777 54.000 0.091 0.000 0.835 196 D CB -0.385 40.502 40.800 0.146 0.000 0.966 196 D HN 0.438 nan 8.370 nan 0.000 0.476 197 F N 0.696 120.651 119.950 0.008 0.000 2.365 197 F HA 0.017 4.626 4.527 0.137 0.000 0.300 197 F C 2.149 177.934 175.800 -0.026 0.000 1.090 197 F CA 1.169 59.146 58.000 -0.038 0.000 1.408 197 F CB 0.114 39.064 39.000 -0.083 0.000 1.060 197 F HN 0.175 nan 8.300 nan 0.000 0.534 198 E N 0.554 120.847 120.200 0.155 0.000 2.431 198 E HA -0.056 4.376 4.350 0.136 0.000 0.200 198 E C 1.762 178.393 176.600 0.052 0.000 0.995 198 E CA 0.319 56.774 56.400 0.091 0.000 0.915 198 E CB -0.270 29.474 29.700 0.074 0.000 0.930 198 E HN 0.438 nan 8.360 nan 0.000 0.496 199 K N 1.342 121.768 120.400 0.043 0.000 2.167 199 K HA 0.059 4.460 4.320 0.136 0.000 0.203 199 K C 1.499 178.100 176.600 0.002 0.000 1.052 199 K CA 1.522 57.823 56.287 0.023 0.000 0.956 199 K CB -0.055 32.463 32.500 0.029 0.000 0.735 199 K HN -0.055 nan 8.250 nan 0.000 0.451 200 T N -0.320 114.225 114.554 -0.016 0.000 3.065 200 T HA 0.177 4.609 4.350 0.136 0.000 0.252 200 T C 1.132 175.822 174.700 -0.016 0.000 1.099 200 T CA 0.220 62.293 62.100 -0.045 0.000 1.063 200 T CB 0.268 69.068 68.868 -0.113 0.000 0.948 200 T HN 0.518 nan 8.240 nan 0.000 0.506 201 G N 1.540 110.349 108.800 0.015 0.000 2.283 201 G HA2 -0.212 3.830 3.960 0.136 0.000 0.280 201 G HA3 -0.212 3.830 3.960 0.136 0.000 0.280 201 G C 0.856 175.782 174.900 0.042 0.000 1.029 201 G CA 0.363 45.481 45.100 0.030 0.000 0.840 201 G HN 0.737 nan 8.290 nan 0.000 0.505 202 A N -0.886 121.969 122.820 0.059 0.000 2.081 202 A HA 0.450 4.851 4.320 0.136 0.000 0.214 202 A C 2.181 179.883 177.584 0.196 0.000 1.158 202 A CA 1.221 53.313 52.037 0.091 0.000 0.724 202 A CB -0.064 18.940 19.000 0.007 0.000 0.826 202 A HN 0.802 nan 8.150 nan 0.000 0.463 203 L N -0.171 121.195 121.223 0.239 0.000 2.447 203 L HA -0.125 4.296 4.340 0.136 0.000 0.225 203 L C 1.709 178.602 176.870 0.038 0.000 1.148 203 L CA 0.813 55.740 54.840 0.145 0.000 0.808 203 L CB -0.104 42.004 42.059 0.082 0.000 0.928 203 L HN 0.364 nan 8.230 nan 0.000 0.448 204 E N 0.419 120.647 120.200 0.047 0.000 2.427 204 E HA -0.140 4.292 4.350 0.136 0.000 0.196 204 E C 1.207 177.814 176.600 0.010 0.000 1.028 204 E CA 0.569 56.979 56.400 0.018 0.000 0.864 204 E CB 0.131 29.845 29.700 0.022 0.000 0.813 204 E HN 0.655 nan 8.360 nan 0.000 0.514 205 R N -0.839 119.676 120.500 0.025 0.000 2.600 205 R HA 0.589 5.010 4.340 0.136 0.000 0.392 205 R C 0.077 176.363 176.300 -0.023 0.000 1.032 205 R CA -0.132 55.971 56.100 0.005 0.000 1.139 205 R CB 0.760 31.085 30.300 0.043 0.000 1.400 205 R HN -0.067 nan 8.270 nan 0.000 0.566 206 A N 0.664 123.472 122.820 -0.020 0.000 2.486 206 A HA 0.656 5.058 4.320 0.136 0.000 0.300 206 A C -0.944 176.547 177.584 -0.155 0.000 1.048 206 A CA -0.688 51.322 52.037 -0.045 0.000 0.696 206 A CB 2.102 21.152 19.000 0.084 0.000 1.278 206 A HN 0.041 nan 8.150 nan 0.000 0.405 207 V N 1.119 120.929 119.914 -0.173 0.000 2.630 207 V HA 0.695 4.897 4.120 0.136 0.000 0.305 207 V C -0.442 175.414 176.094 -0.397 0.000 1.046 207 V CA -0.554 61.567 62.300 -0.298 0.000 0.934 207 V CB 1.653 33.349 31.823 -0.212 0.000 1.003 207 V HN 0.702 nan 8.190 nan 0.000 0.451 208 V N 3.993 123.535 119.914 -0.621 0.000 2.524 208 V HA 0.506 4.707 4.120 0.136 0.000 0.297 208 V C -1.226 174.533 176.094 -0.558 0.000 1.035 208 V CA -0.393 61.606 62.300 -0.501 0.000 0.867 208 V CB 1.534 32.969 31.823 -0.647 0.000 1.004 208 V HN 0.696 nan 8.190 nan 0.000 0.426 209 F N 6.221 126.149 119.950 -0.037 0.000 2.427 209 F HA 0.684 5.293 4.527 0.136 0.000 0.348 209 F C -0.246 175.552 175.800 -0.004 0.000 1.125 209 F CA -1.005 56.976 58.000 -0.032 0.000 0.989 209 F CB 1.871 40.847 39.000 -0.041 0.000 1.165 209 F HN 0.318 nan 8.300 nan 0.000 0.442 210 L N 1.661 122.972 121.223 0.147 0.000 2.345 210 L HA 0.554 4.976 4.340 0.136 0.000 0.274 210 L C -0.827 176.102 176.870 0.098 0.000 0.999 210 L CA -1.130 53.783 54.840 0.122 0.000 0.849 210 L CB 0.618 42.752 42.059 0.125 0.000 1.220 210 L HN 0.585 nan 8.230 nan 0.000 0.422 211 N N 3.463 122.211 118.700 0.081 0.000 2.529 211 N HA 0.432 5.254 4.740 0.136 0.000 0.278 211 N C -0.882 174.663 175.510 0.058 0.000 1.146 211 N CA -0.433 52.647 53.050 0.050 0.000 0.980 211 N CB 0.887 39.388 38.487 0.023 0.000 1.124 211 N HN 0.709 nan 8.380 nan 0.000 0.458 212 L N 2.744 123.993 121.223 0.043 0.000 2.331 212 L HA 0.473 4.894 4.340 0.136 0.000 0.275 212 L C 0.956 177.843 176.870 0.029 0.000 1.022 212 L CA -0.391 54.476 54.840 0.045 0.000 0.812 212 L CB 1.227 43.308 42.059 0.037 0.000 1.257 212 L HN 0.874 nan 8.230 nan 0.000 0.435 213 A N 2.572 125.412 122.820 0.032 0.000 2.234 213 A HA -0.143 4.258 4.320 0.136 0.000 0.216 213 A C 1.019 178.608 177.584 0.008 0.000 1.167 213 A CA 1.726 53.775 52.037 0.020 0.000 0.698 213 A CB -0.430 18.585 19.000 0.025 0.000 0.779 213 A HN 0.864 nan 8.150 nan 0.000 0.475 214 D N -0.734 119.672 120.400 0.010 0.000 2.449 214 D HA 0.086 4.808 4.640 0.136 0.000 0.210 214 D C -0.200 176.099 176.300 -0.000 0.000 1.094 214 D CA -0.232 53.771 54.000 0.004 0.000 0.846 214 D CB 0.195 41.000 40.800 0.008 0.000 1.003 214 D HN 0.257 nan 8.370 nan 0.000 0.504 215 D N 1.508 121.908 120.400 0.000 0.000 2.368 215 D HA 0.094 4.815 4.640 0.136 0.000 0.240 215 D C -2.122 174.168 176.300 -0.017 0.000 1.169 215 D CA -1.076 52.921 54.000 -0.005 0.000 0.906 215 D CB 0.062 40.860 40.800 -0.002 0.000 1.187 215 D HN -0.057 nan 8.370 nan 0.000 0.435 216 P HA -0.045 nan 4.420 nan 0.000 0.264 216 P C 0.187 177.460 177.300 -0.045 0.000 1.179 216 P CA 0.113 63.197 63.100 -0.027 0.000 0.763 216 P CB 0.463 32.148 31.700 -0.025 0.000 0.806 217 A N 3.666 126.457 122.820 -0.049 0.000 1.917 217 A HA -0.226 4.175 4.320 0.136 0.000 0.219 217 A C 1.993 179.518 177.584 -0.098 0.000 1.182 217 A CA 2.614 54.607 52.037 -0.074 0.000 0.633 217 A CB -1.839 17.121 19.000 -0.067 0.000 0.819 217 A HN 0.521 nan 8.150 nan 0.000 0.448 218 V N -2.159 117.708 119.914 -0.078 0.000 2.343 218 V HA -0.238 3.964 4.120 0.136 0.000 0.247 218 V C 1.852 177.860 176.094 -0.143 0.000 1.051 218 V CA 2.259 64.500 62.300 -0.099 0.000 1.036 218 V CB -1.190 30.603 31.823 -0.050 0.000 0.654 218 V HN 0.602 nan 8.190 nan 0.000 0.451 219 E N -0.002 120.137 120.200 -0.102 0.000 2.401 219 E HA -0.164 4.268 4.350 0.136 0.000 0.199 219 E C 2.280 178.819 176.600 -0.101 0.000 1.023 219 E CA 0.779 57.122 56.400 -0.096 0.000 0.859 219 E CB -0.109 29.559 29.700 -0.053 0.000 0.780 219 E HN 0.620 nan 8.360 nan 0.000 0.523 220 R N 1.161 121.593 120.500 -0.112 0.000 2.090 220 R HA -0.030 4.391 4.340 0.136 0.000 0.219 220 R C 2.390 178.614 176.300 -0.127 0.000 1.100 220 R CA 0.728 56.769 56.100 -0.099 0.000 0.991 220 R CB 0.063 30.302 30.300 -0.103 0.000 0.893 220 R HN 0.193 nan 8.270 nan 0.000 0.443 221 I N -0.757 119.673 120.570 -0.233 0.000 3.251 221 I HA -0.044 4.208 4.170 0.136 0.000 0.277 221 I C 1.740 177.703 176.117 -0.256 0.000 1.268 221 I CA 0.776 61.910 61.300 -0.278 0.000 1.449 221 I CB -0.554 37.155 38.000 -0.485 0.000 1.083 221 I HN -0.005 nan 8.210 nan 0.000 0.464 222 V N 1.869 121.550 119.914 -0.388 0.000 2.951 222 V HA -0.143 4.058 4.120 0.136 0.000 0.255 222 V C 2.341 178.267 176.094 -0.281 0.000 1.088 222 V CA 2.148 64.157 62.300 -0.486 0.000 1.109 222 V CB -0.594 30.945 31.823 -0.474 0.000 0.724 222 V HN 0.492 nan 8.190 nan 0.000 0.471 223 T N 2.121 116.566 114.554 -0.182 0.000 2.607 223 T HA -0.116 4.315 4.350 0.136 0.000 0.267 223 T C -0.116 174.466 174.700 -0.197 0.000 1.049 223 T CA 2.300 64.302 62.100 -0.162 0.000 1.162 223 T CB -1.413 67.417 68.868 -0.064 0.000 0.863 223 T HN 0.584 nan 8.240 nan 0.000 0.424 224 P HA -0.066 nan 4.420 nan 0.000 0.217 224 P C 1.303 178.520 177.300 -0.139 0.000 1.150 224 P CA 1.313 64.349 63.100 -0.107 0.000 0.832 224 P CB -0.091 31.565 31.700 -0.074 0.000 0.787 225 R N -1.439 118.980 120.500 -0.135 0.000 2.148 225 R HA 0.100 4.522 4.340 0.136 0.000 0.223 225 R C 2.592 178.786 176.300 -0.176 0.000 1.088 225 R CA 0.889 56.925 56.100 -0.106 0.000 0.985 225 R CB -0.455 29.812 30.300 -0.054 0.000 0.880 225 R HN 0.160 nan 8.270 nan 0.000 0.451 226 M N -0.021 119.390 119.600 -0.316 0.000 2.123 226 M HA -0.035 4.526 4.480 0.136 0.000 0.263 226 M C 2.442 178.379 176.300 -0.605 0.000 1.069 226 M CA 1.457 56.471 55.300 -0.475 0.000 1.133 226 M CB -0.728 31.464 32.600 -0.680 0.000 1.356 226 M HN 0.187 nan 8.290 nan 0.000 0.415 227 A N 0.600 123.014 122.820 -0.677 0.000 1.883 227 A HA -0.161 4.241 4.320 0.136 0.000 0.217 227 A C 2.242 179.776 177.584 -0.083 0.000 1.186 227 A CA 1.502 53.318 52.037 -0.367 0.000 0.624 227 A CB -1.023 17.872 19.000 -0.174 0.000 0.822 227 A HN 0.461 nan 8.150 nan 0.000 0.444 228 L N -0.672 120.508 121.223 -0.071 0.000 2.056 228 L HA -0.153 4.269 4.340 0.136 0.000 0.207 228 L C 2.808 179.700 176.870 0.038 0.000 1.078 228 L CA 1.756 56.606 54.840 0.017 0.000 0.749 228 L CB -0.828 41.249 42.059 0.029 0.000 0.901 228 L HN 0.395 nan 8.230 nan 0.000 0.433 229 T N -0.244 114.310 114.554 -0.001 0.000 2.777 229 T HA -0.136 4.296 4.350 0.136 0.000 0.266 229 T C 2.043 176.793 174.700 0.083 0.000 1.040 229 T CA 1.157 63.272 62.100 0.025 0.000 1.141 229 T CB -0.310 68.553 68.868 -0.008 0.000 0.868 229 T HN 0.418 nan 8.240 nan 0.000 0.444 230 A N 1.678 124.538 122.820 0.067 0.000 1.908 230 A HA 0.132 4.533 4.320 0.136 0.000 0.218 230 A C 2.680 180.386 177.584 0.204 0.000 1.181 230 A CA 1.863 53.998 52.037 0.163 0.000 0.627 230 A CB -1.180 17.962 19.000 0.236 0.000 0.818 230 A HN 0.520 nan 8.150 nan 0.000 0.445 231 A N -0.276 122.630 122.820 0.144 0.000 1.877 231 A HA -0.186 4.215 4.320 0.136 0.000 0.216 231 A C 1.933 179.595 177.584 0.130 0.000 1.186 231 A CA 1.806 53.917 52.037 0.124 0.000 0.620 231 A CB -0.567 18.497 19.000 0.107 0.000 0.822 231 A HN 0.620 nan 8.150 nan 0.000 0.443 232 E N -1.627 118.647 120.200 0.123 0.000 2.051 232 E HA -0.212 4.220 4.350 0.136 0.000 0.192 232 E C 1.871 178.561 176.600 0.151 0.000 0.991 232 E CA 1.491 57.942 56.400 0.086 0.000 0.799 232 E CB -0.373 29.319 29.700 -0.013 0.000 0.748 232 E HN 0.775 nan 8.360 nan 0.000 0.449 233 Y N 1.195 121.542 120.300 0.079 0.000 2.193 233 Y HA -0.254 4.378 4.550 0.136 0.000 0.285 233 Y C 1.725 177.726 175.900 0.167 0.000 1.166 233 Y CA 1.440 59.608 58.100 0.113 0.000 1.181 233 Y CB -0.101 38.413 38.460 0.091 0.000 0.976 233 Y HN -0.029 nan 8.280 nan 0.000 0.520 234 L N -0.503 120.750 121.223 0.051 0.000 2.068 234 L HA -0.079 4.343 4.340 0.136 0.000 0.204 234 L C 2.837 179.696 176.870 -0.019 0.000 1.076 234 L CA 0.990 55.794 54.840 -0.060 0.000 0.753 234 L CB -1.006 41.055 42.059 0.003 0.000 0.910 234 L HN 0.294 nan 8.230 nan 0.000 0.439 235 A N -0.636 122.206 122.820 0.037 0.000 1.835 235 A HA -0.223 4.178 4.320 0.136 0.000 0.215 235 A C 1.118 178.747 177.584 0.074 0.000 1.199 235 A CA 1.122 53.190 52.037 0.053 0.000 0.615 235 A CB -0.793 18.269 19.000 0.104 0.000 0.838 235 A HN 0.261 nan 8.150 nan 0.000 0.444 236 Y N -0.204 120.056 120.300 -0.066 0.000 2.299 236 Y HA 0.284 4.916 4.550 0.136 0.000 0.335 236 Y C 1.246 177.049 175.900 -0.162 0.000 1.287 236 Y CA 0.015 58.057 58.100 -0.097 0.000 1.424 236 Y CB 0.533 38.935 38.460 -0.097 0.000 1.326 236 Y HN 0.666 nan 8.280 nan 0.000 0.567 237 E N 0.592 120.404 120.200 -0.646 0.000 4.250 237 E HA -0.371 4.061 4.350 0.136 0.000 0.325 237 E C 0.395 176.521 176.600 -0.789 0.000 0.640 237 E CA 1.982 57.960 56.400 -0.705 0.000 1.343 237 E CB -1.135 28.192 29.700 -0.621 0.000 1.759 237 E HN 0.963 nan 8.360 nan 0.000 0.401 238 H N -1.661 117.213 119.070 -0.326 0.000 3.650 238 H HA 0.304 4.942 4.556 0.136 0.000 0.260 238 H C 0.972 176.200 175.328 -0.166 0.000 1.194 238 H CA 0.476 56.377 56.048 -0.245 0.000 1.135 238 H CB 1.612 31.206 29.762 -0.280 0.000 1.612 238 H HN 0.241 nan 8.280 nan 0.000 0.703 239 G N 2.047 110.806 108.800 -0.069 0.000 2.283 239 G HA2 -0.347 3.695 3.960 0.136 0.000 0.280 239 G HA3 -0.347 3.695 3.960 0.136 0.000 0.280 239 G C 0.242 175.061 174.900 -0.136 0.000 1.029 239 G CA 0.886 45.936 45.100 -0.084 0.000 0.840 239 G HN 0.391 nan 8.290 nan 0.000 0.505 240 M N -0.666 118.868 119.600 -0.110 0.000 2.472 240 M HA 0.547 5.109 4.480 0.136 0.000 0.331 240 M C -0.024 176.189 176.300 -0.144 0.000 1.170 240 M CA -1.033 54.191 55.300 -0.126 0.000 1.009 240 M CB 1.260 33.837 32.600 -0.039 0.000 1.672 240 M HN 0.107 nan 8.290 nan 0.000 0.453 241 H N 2.453 121.607 119.070 0.141 0.000 3.004 241 H HA 0.339 4.977 4.556 0.137 0.000 0.267 241 H C -0.672 174.743 175.328 0.144 0.000 1.165 241 H CA -0.216 55.946 56.048 0.191 0.000 1.450 241 H CB 0.072 29.990 29.762 0.261 0.000 1.488 241 H HN 0.469 nan 8.280 nan 0.000 0.478 242 V N 5.429 125.419 119.914 0.127 0.000 2.539 242 V HA 0.187 4.388 4.120 0.136 0.000 0.292 242 V C 0.375 176.493 176.094 0.041 0.000 1.045 242 V CA -0.805 61.470 62.300 -0.041 0.000 0.945 242 V CB 2.110 33.927 31.823 -0.011 0.000 0.993 242 V HN 0.511 nan 8.190 nan 0.000 0.464 243 L N 5.370 126.554 121.223 -0.066 0.000 2.313 243 L HA 0.739 5.160 4.340 0.136 0.000 0.283 243 L C -0.890 176.009 176.870 0.049 0.000 1.013 243 L CA -0.236 54.654 54.840 0.083 0.000 0.816 243 L CB 1.739 43.940 42.059 0.236 0.000 1.236 243 L HN 0.454 nan 8.230 nan 0.000 0.419 244 V N 6.620 126.575 119.914 0.069 0.000 2.350 244 V HA 0.409 4.611 4.120 0.136 0.000 0.285 244 V C 0.145 176.244 176.094 0.009 0.000 1.014 244 V CA -0.365 61.962 62.300 0.044 0.000 0.831 244 V CB 1.273 33.124 31.823 0.048 0.000 1.000 244 V HN 0.608 nan 8.190 nan 0.000 0.433 245 I N 5.930 126.477 120.570 -0.037 0.000 2.365 245 I HA 0.419 4.671 4.170 0.136 0.000 0.291 245 I C -0.468 175.471 176.117 -0.297 0.000 1.004 245 I CA -0.250 60.961 61.300 -0.149 0.000 1.311 245 I CB 1.217 39.121 38.000 -0.161 0.000 1.401 245 I HN 0.379 nan 8.210 nan 0.000 0.491 246 L N 5.908 126.979 121.223 -0.254 0.000 2.388 246 L HA 0.392 4.814 4.340 0.136 0.000 0.267 246 L C -0.234 176.486 176.870 -0.250 0.000 0.995 246 L CA -0.121 54.567 54.840 -0.254 0.000 0.864 246 L CB 1.765 43.720 42.059 -0.173 0.000 1.216 246 L HN 0.533 nan 8.230 nan 0.000 0.430 247 T N 1.233 115.614 114.554 -0.288 0.000 2.864 247 T HA 0.519 4.950 4.350 0.136 0.000 0.299 247 T C -1.056 173.605 174.700 -0.066 0.000 1.011 247 T CA -0.525 61.476 62.100 -0.164 0.000 0.975 247 T CB 0.705 69.479 68.868 -0.158 0.000 0.962 247 T HN 0.680 nan 8.240 nan 0.000 0.448 248 D N 3.335 123.727 120.400 -0.012 0.000 2.477 248 D HA 0.402 5.123 4.640 0.136 0.000 0.234 248 D C 0.964 177.233 176.300 -0.052 0.000 1.048 248 D CA -0.930 53.040 54.000 -0.050 0.000 0.959 248 D CB 0.772 41.563 40.800 -0.015 0.000 1.408 248 D HN 0.375 nan 8.370 nan 0.000 0.496 249 I N -0.087 120.413 120.570 -0.116 0.000 2.353 249 I HA -0.164 4.087 4.170 0.136 0.000 0.248 249 I C 1.994 178.116 176.117 0.009 0.000 1.119 249 I CA 1.575 62.821 61.300 -0.090 0.000 1.417 249 I CB -0.457 37.418 38.000 -0.208 0.000 1.078 249 I HN 0.608 nan 8.210 nan 0.000 0.421 250 T N -0.829 113.704 114.554 -0.035 0.000 2.929 250 T HA -0.122 4.310 4.350 0.136 0.000 0.271 250 T C 1.508 176.219 174.700 0.020 0.000 1.085 250 T CA 1.483 63.577 62.100 -0.010 0.000 1.125 250 T CB -0.537 68.306 68.868 -0.042 0.000 0.874 250 T HN 0.298 nan 8.240 nan 0.000 0.494 251 N N 0.454 119.174 118.700 0.034 0.000 2.207 251 N HA 0.057 4.878 4.740 0.136 0.000 0.182 251 N C 1.390 176.923 175.510 0.038 0.000 1.020 251 N CA 0.777 53.846 53.050 0.031 0.000 0.858 251 N CB -0.587 37.922 38.487 0.038 0.000 0.991 251 N HN 0.552 nan 8.380 nan 0.000 0.427 252 Y N 1.605 121.873 120.300 -0.054 0.000 2.040 252 Y HA -0.312 4.320 4.550 0.136 0.000 0.275 252 Y C 2.257 178.116 175.900 -0.069 0.000 1.171 252 Y CA 2.134 60.199 58.100 -0.059 0.000 1.123 252 Y CB -0.551 37.879 38.460 -0.050 0.000 0.963 252 Y HN 0.086 nan 8.280 nan 0.000 0.493 253 A N 0.435 123.394 122.820 0.231 0.000 1.849 253 A HA -0.238 4.164 4.320 0.136 0.000 0.217 253 A C 1.647 179.181 177.584 -0.084 0.000 1.202 253 A CA 1.810 53.890 52.037 0.072 0.000 0.629 253 A CB -0.924 18.112 19.000 0.060 0.000 0.834 253 A HN 0.526 nan 8.150 nan 0.000 0.447 254 E N -0.161 119.999 120.200 -0.066 0.000 2.860 254 E HA 0.312 4.744 4.350 0.136 0.000 0.318 254 E C 0.487 177.021 176.600 -0.109 0.000 1.481 254 E CA 0.575 56.916 56.400 -0.098 0.000 1.613 254 E CB -0.304 29.363 29.700 -0.055 0.000 1.279 254 E HN 0.549 nan 8.360 nan 0.000 0.489 255 A N 0.074 122.798 122.820 -0.159 0.000 1.782 255 A HA -0.047 4.354 4.320 0.136 0.000 0.177 255 A C 1.333 178.782 177.584 -0.224 0.000 2.025 255 A CA -0.211 51.724 52.037 -0.171 0.000 1.604 255 A CB -0.547 18.352 19.000 -0.169 0.000 1.619 255 A HN 0.320 nan 8.150 nan 0.000 0.290 256 L N 1.783 122.823 121.223 -0.306 0.000 2.261 256 L HA -0.093 4.328 4.340 0.136 0.000 0.216 256 L C 2.449 179.169 176.870 -0.249 0.000 1.114 256 L CA 2.554 57.201 54.840 -0.323 0.000 0.777 256 L CB -0.267 41.563 42.059 -0.381 0.000 0.910 256 L HN 0.591 nan 8.230 nan 0.000 0.440 257 R N -0.735 119.623 120.500 -0.237 0.000 2.127 257 R HA -0.104 4.318 4.340 0.136 0.000 0.217 257 R C 1.884 178.070 176.300 -0.189 0.000 1.074 257 R CA 1.113 57.069 56.100 -0.241 0.000 0.991 257 R CB -0.645 29.476 30.300 -0.299 0.000 0.895 257 R HN 0.636 nan 8.270 nan 0.000 0.450 258 Q N 0.887 120.592 119.800 -0.157 0.000 2.402 258 Q HA 0.103 4.525 4.340 0.136 0.000 0.206 258 Q C 0.288 176.233 176.000 -0.090 0.000 0.919 258 Q CA 0.021 55.758 55.803 -0.110 0.000 0.923 258 Q CB 0.041 28.726 28.738 -0.089 0.000 1.048 258 Q HN 0.357 nan 8.270 nan 0.000 0.515 259 M N -0.636 118.902 119.600 -0.103 0.000 2.777 259 M HA 0.838 5.399 4.480 0.136 0.000 0.307 259 M C 0.131 176.384 176.300 -0.078 0.000 1.228 259 M CA 0.153 55.410 55.300 -0.072 0.000 0.871 259 M CB 1.833 34.395 32.600 -0.062 0.000 1.721 259 M HN 0.128 nan 8.290 nan 0.000 0.487 273 P HA 0.549 nan 4.420 nan 0.000 0.302 273 P C 1.276 178.640 177.300 0.107 0.000 1.307 273 P CA -0.021 63.193 63.100 0.190 0.000 0.754 273 P CB 0.686 32.545 31.700 0.264 0.000 1.298 274 G N -1.152 107.732 108.800 0.141 0.000 2.422 274 G HA2 -0.194 3.847 3.960 0.136 0.000 0.218 274 G HA3 -0.194 3.847 3.960 0.136 0.000 0.218 274 G C 0.243 175.187 174.900 0.073 0.000 1.140 274 G CA 0.303 45.472 45.100 0.116 0.000 0.775 274 G HN 0.677 nan 8.290 nan 0.000 0.545 275 Y N 0.401 120.740 120.300 0.065 0.000 2.921 275 Y HA 0.064 4.696 4.550 0.136 0.000 0.366 275 Y C 1.093 176.921 175.900 -0.120 0.000 1.280 275 Y CA 0.351 58.471 58.100 0.034 0.000 1.630 275 Y CB 0.298 38.785 38.460 0.044 0.000 1.151 275 Y HN 0.070 nan 8.280 nan 0.000 0.552 276 M N 4.311 123.536 119.600 -0.624 0.000 1.999 276 M HA 0.199 4.761 4.480 0.136 0.000 0.312 276 M C -0.433 175.643 176.300 -0.373 0.000 0.982 276 M CA -0.057 54.802 55.300 -0.736 0.000 1.125 276 M CB 0.207 32.417 32.600 -0.650 0.000 2.053 276 M HN 0.596 nan 8.290 nan 0.000 0.703 277 Y N 0.607 120.955 120.300 0.080 0.000 2.153 277 Y HA 0.279 4.910 4.550 0.136 0.000 0.383 277 Y C 1.905 177.946 175.900 0.236 0.000 1.281 277 Y CA 0.438 58.621 58.100 0.139 0.000 1.804 277 Y CB -0.840 37.706 38.460 0.142 0.000 1.546 277 Y HN 0.310 nan 8.280 nan 0.000 0.694 278 T N -2.033 112.695 114.554 0.290 0.000 13.275 278 T HA -0.467 3.964 4.350 0.136 0.000 0.419 278 T C 1.083 175.830 174.700 0.077 0.000 1.444 278 T CA 1.677 63.858 62.100 0.135 0.000 2.363 278 T CB -1.693 67.245 68.868 0.117 0.000 2.804 278 T HN 0.875 nan 8.240 nan 0.000 0.610 279 D N 1.711 122.269 120.400 0.265 0.000 2.158 279 D HA -0.086 4.636 4.640 0.136 0.000 0.197 279 D C 2.063 178.403 176.300 0.066 0.000 0.995 279 D CA 1.646 55.773 54.000 0.212 0.000 0.846 279 D CB -0.316 40.678 40.800 0.324 0.000 0.941 279 D HN 0.426 nan 8.370 nan 0.000 0.456 280 L N 0.218 121.463 121.223 0.036 0.000 2.093 280 L HA 0.017 4.439 4.340 0.136 0.000 0.208 280 L C 2.287 178.871 176.870 -0.478 0.000 1.085 280 L CA 1.681 56.477 54.840 -0.073 0.000 0.755 280 L CB -1.217 40.908 42.059 0.110 0.000 0.904 280 L HN 0.218 nan 8.230 nan 0.000 0.435 281 A N -0.479 121.970 122.820 -0.619 0.000 2.019 281 A HA -0.200 4.201 4.320 0.136 0.000 0.219 281 A C 2.219 179.351 177.584 -0.754 0.000 1.164 281 A CA 1.934 53.206 52.037 -1.275 0.000 0.644 281 A CB -0.857 17.794 19.000 -0.582 0.000 0.805 281 A HN 0.617 nan 8.150 nan 0.000 0.449 282 T N -1.818 112.522 114.554 -0.355 0.000 2.929 282 T HA -0.034 4.397 4.350 0.136 0.000 0.271 282 T C 1.721 176.315 174.700 -0.177 0.000 1.085 282 T CA 1.397 63.389 62.100 -0.180 0.000 1.125 282 T CB -0.430 68.411 68.868 -0.045 0.000 0.874 282 T HN 0.343 nan 8.240 nan 0.000 0.494 283 L N -0.094 120.967 121.223 -0.269 0.000 2.084 283 L HA 0.123 4.545 4.340 0.136 0.000 0.202 283 L C 2.660 179.412 176.870 -0.197 0.000 1.074 283 L CA 1.203 55.935 54.840 -0.180 0.000 0.757 283 L CB -0.610 41.363 42.059 -0.144 0.000 0.918 283 L HN 0.397 nan 8.230 nan 0.000 0.444 284 Y N -0.877 119.177 120.300 -0.410 0.000 2.583 284 Y HA 0.024 4.656 4.550 0.137 0.000 0.293 284 Y C 2.193 177.930 175.900 -0.272 0.000 1.157 284 Y CA 0.024 57.792 58.100 -0.554 0.000 1.315 284 Y CB -0.891 36.895 38.460 -1.125 0.000 1.021 284 Y HN 0.166 nan 8.280 nan 0.000 0.536 285 E N 1.744 121.894 120.200 -0.083 0.000 2.158 285 E HA -0.093 4.338 4.350 0.136 0.000 0.191 285 E C 0.655 177.213 176.600 -0.069 0.000 0.982 285 E CA 0.260 56.641 56.400 -0.032 0.000 0.823 285 E CB 0.039 29.710 29.700 -0.049 0.000 0.766 285 E HN 0.387 nan 8.360 nan 0.000 0.468 286 R N 1.136 121.633 120.500 -0.004 0.000 4.980 286 R HA 0.179 4.601 4.340 0.136 0.000 0.190 286 R C -0.180 176.110 176.300 -0.016 0.000 2.095 286 R CA 0.211 56.391 56.100 0.133 0.000 1.717 286 R CB -0.545 29.855 30.300 0.167 0.000 1.337 286 R HN 0.049 nan 8.270 nan 0.000 0.820 287 A N -0.903 121.669 122.820 -0.414 0.000 2.532 287 A HA 0.861 5.263 4.320 0.136 0.000 0.290 287 A C -0.074 177.068 177.584 -0.736 0.000 1.143 287 A CA -0.175 51.634 52.037 -0.380 0.000 0.728 287 A CB 2.088 21.008 19.000 -0.132 0.000 1.317 287 A HN 0.424 nan 8.150 nan 0.000 0.414 288 G N -1.030 107.568 108.800 -0.337 0.000 2.440 288 G HA2 0.441 4.483 3.960 0.136 0.000 0.684 288 G HA3 0.441 4.483 3.960 0.136 0.000 0.684 288 G C -0.402 174.505 174.900 0.012 0.000 1.309 288 G CA -0.415 44.558 45.100 -0.212 0.000 0.931 288 G HN 2.055 nan 8.290 nan 0.000 0.612 289 I N -0.932 119.680 120.570 0.070 0.000 2.575 289 I HA 0.634 4.886 4.170 0.136 0.000 0.285 289 I C 1.146 177.375 176.117 0.186 0.000 1.085 289 I CA -1.012 60.375 61.300 0.144 0.000 1.403 289 I CB 1.032 39.105 38.000 0.120 0.000 1.409 289 I HN 0.894 nan 8.210 nan 0.000 0.557 290 V N 2.709 122.733 119.914 0.184 0.000 3.036 290 V HA 0.398 4.600 4.120 0.136 0.000 0.308 290 V C 0.363 176.503 176.094 0.077 0.000 1.070 290 V CA -1.067 61.311 62.300 0.131 0.000 1.056 290 V CB 0.694 32.583 31.823 0.109 0.000 1.084 290 V HN 0.813 nan 8.190 nan 0.000 0.471 291 K N 1.689 122.080 120.400 -0.015 0.000 2.451 291 K HA 0.436 4.837 4.320 0.136 0.000 0.280 291 K C 1.116 177.791 176.600 0.125 0.000 1.020 291 K CA 0.686 56.983 56.287 0.017 0.000 1.008 291 K CB 0.294 32.749 32.500 -0.075 0.000 0.917 291 K HN 1.426 nan 8.250 nan 0.000 0.478 292 G N 1.713 110.573 108.800 0.101 0.000 2.254 292 G HA2 -0.283 3.759 3.960 0.136 0.000 0.225 292 G HA3 -0.283 3.759 3.960 0.136 0.000 0.225 292 G C 0.587 175.534 174.900 0.078 0.000 1.003 292 G CA 0.009 45.166 45.100 0.096 0.000 0.622 292 G HN 1.167 nan 8.290 nan 0.000 0.507 293 A N -1.291 121.581 122.820 0.088 0.000 2.847 293 A HA -0.231 4.171 4.320 0.136 0.000 0.263 293 A C 1.685 179.326 177.584 0.095 0.000 1.391 293 A CA 2.648 54.741 52.037 0.094 0.000 0.866 293 A CB -1.478 17.572 19.000 0.084 0.000 1.057 293 A HN 0.806 nan 8.150 nan 0.000 0.673 294 K N -0.857 119.576 120.400 0.054 0.000 2.276 294 K HA 0.200 4.602 4.320 0.136 0.000 0.198 294 K C 1.262 177.746 176.600 -0.194 0.000 1.052 294 K CA 1.255 57.534 56.287 -0.014 0.000 0.984 294 K CB -0.065 32.421 32.500 -0.024 0.000 0.836 294 K HN 0.753 nan 8.250 nan 0.000 0.490 295 G N 0.065 108.800 108.800 -0.108 0.000 2.597 295 G HA2 0.522 4.564 3.960 0.136 0.000 0.317 295 G HA3 0.522 4.564 3.960 0.136 0.000 0.317 295 G C -0.955 173.983 174.900 0.064 0.000 1.230 295 G CA -0.299 44.703 45.100 -0.162 0.000 0.996 295 G HN 0.027 nan 8.290 nan 0.000 0.490 296 S N -1.713 114.078 115.700 0.152 0.000 2.541 296 S HA 0.494 5.046 4.470 0.136 0.000 0.271 296 S C -1.098 173.630 174.600 0.214 0.000 1.133 296 S CA -0.513 57.833 58.200 0.244 0.000 0.876 296 S CB 2.064 65.475 63.200 0.353 0.000 1.105 296 S HN 0.553 nan 8.310 nan 0.000 0.470 297 V N 2.689 122.734 119.914 0.219 0.000 2.275 297 V HA 0.394 4.596 4.120 0.136 0.000 0.272 297 V C -0.238 175.938 176.094 0.137 0.000 1.028 297 V CA -0.376 62.046 62.300 0.203 0.000 0.810 297 V CB 0.764 32.779 31.823 0.319 0.000 1.043 297 V HN 0.975 nan 8.190 nan 0.000 0.453 298 T N 4.462 119.099 114.554 0.138 0.000 2.837 298 T HA 0.468 4.899 4.350 0.136 0.000 0.285 298 T C -0.319 174.442 174.700 0.103 0.000 0.984 298 T CA -0.324 61.844 62.100 0.113 0.000 1.049 298 T CB 1.563 70.509 68.868 0.129 0.000 0.947 298 T HN 0.660 nan 8.240 nan 0.000 0.472 299 Q N 2.600 122.453 119.800 0.088 0.000 2.347 299 Q HA 0.520 4.942 4.340 0.136 0.000 0.265 299 Q C -1.459 174.583 176.000 0.070 0.000 1.024 299 Q CA -0.673 55.180 55.803 0.085 0.000 0.731 299 Q CB 0.960 29.766 28.738 0.112 0.000 1.245 299 Q HN 0.691 nan 8.270 nan 0.000 0.472 300 I N 6.838 127.432 120.570 0.040 0.000 2.377 300 I HA 0.447 4.698 4.170 0.136 0.000 0.282 300 I C -2.512 173.572 176.117 -0.054 0.000 1.091 300 I CA -2.263 59.045 61.300 0.013 0.000 1.207 300 I CB 0.940 38.964 38.000 0.040 0.000 1.429 300 I HN 0.423 nan 8.210 nan 0.000 0.491 301 P HA 0.359 nan 4.420 nan 0.000 0.278 301 P C -0.974 176.189 177.300 -0.230 0.000 1.266 301 P CA -0.462 62.494 63.100 -0.240 0.000 0.807 301 P CB 1.903 33.309 31.700 -0.491 0.000 1.094 302 I N 0.810 121.235 120.570 -0.241 0.000 2.533 302 I HA 0.519 4.771 4.170 0.136 0.000 0.290 302 I C -1.615 174.333 176.117 -0.282 0.000 1.056 302 I CA -1.170 60.002 61.300 -0.214 0.000 1.057 302 I CB 1.471 39.410 38.000 -0.102 0.000 1.240 302 I HN 0.178 nan 8.210 nan 0.000 0.423 303 L N 4.362 125.374 121.223 -0.352 0.000 2.386 303 L HA 0.873 5.295 4.340 0.136 0.000 0.271 303 L C -0.735 175.868 176.870 -0.445 0.000 0.993 303 L CA -0.305 54.305 54.840 -0.384 0.000 0.819 303 L CB 1.923 43.728 42.059 -0.424 0.000 1.294 303 L HN 0.506 nan 8.230 nan 0.000 0.414 304 S N 3.188 118.692 115.700 -0.326 0.000 2.501 304 S HA 0.681 5.233 4.470 0.136 0.000 0.301 304 S C -0.346 174.157 174.600 -0.161 0.000 1.096 304 S CA -0.514 57.524 58.200 -0.269 0.000 1.063 304 S CB 1.550 64.634 63.200 -0.194 0.000 1.042 304 S HN 0.748 nan 8.310 nan 0.000 0.494 305 M N 4.300 123.850 119.600 -0.084 0.000 2.143 305 M HA 0.310 4.872 4.480 0.136 0.000 0.348 305 M C -2.529 173.787 176.300 0.027 0.000 1.375 305 M CA -1.806 53.500 55.300 0.010 0.000 1.124 305 M CB 0.446 33.104 32.600 0.097 0.000 1.669 305 M HN 0.253 nan 8.290 nan 0.000 0.469 306 P HA 0.286 nan 4.420 nan 0.000 0.271 306 P C -0.322 177.008 177.300 0.049 0.000 1.216 306 P CA -0.242 62.882 63.100 0.040 0.000 0.776 306 P CB 0.774 32.500 31.700 0.043 0.000 0.881 307 G N 0.677 109.507 108.800 0.051 0.000 2.667 307 G HA2 0.285 4.326 3.960 0.136 0.000 0.310 307 G HA3 0.285 4.326 3.960 0.136 0.000 0.310 307 G C -0.956 173.970 174.900 0.044 0.000 1.259 307 G CA -0.683 44.447 45.100 0.051 0.000 1.019 307 G HN 0.289 nan 8.290 nan 0.000 0.496 308 D N 0.409 120.834 120.400 0.041 0.000 2.483 308 D HA 0.176 4.897 4.640 0.136 0.000 0.261 308 D C 0.466 176.786 176.300 0.032 0.000 1.318 308 D CA 0.872 54.892 54.000 0.035 0.000 1.201 308 D CB 0.573 41.392 40.800 0.032 0.000 1.127 308 D HN 0.504 nan 8.370 nan 0.000 0.519 309 D N 0.474 120.894 120.400 0.033 0.000 1.664 309 D HA -0.069 4.652 4.640 0.136 0.000 0.621 309 D C 0.313 176.631 176.300 0.031 0.000 0.872 309 D CA -0.023 53.995 54.000 0.030 0.000 1.120 309 D CB 0.160 40.978 40.800 0.031 0.000 1.606 309 D HN 0.359 nan 8.370 nan 0.000 0.511 310 I N -0.185 120.407 120.570 0.036 0.000 3.204 310 I HA 0.461 4.713 4.170 0.136 0.000 0.313 310 I C 1.368 177.516 176.117 0.052 0.000 1.082 310 I CA -0.702 60.622 61.300 0.041 0.000 1.033 310 I CB 1.154 39.178 38.000 0.041 0.000 1.304 310 I HN -0.310 nan 8.210 nan 0.000 0.536 311 T N -1.301 113.296 114.554 0.071 0.000 2.815 311 T HA -0.018 4.413 4.350 0.136 0.000 0.244 311 T C 1.703 176.464 174.700 0.101 0.000 1.040 311 T CA 1.120 63.271 62.100 0.085 0.000 1.176 311 T CB -0.494 68.443 68.868 0.115 0.000 0.880 311 T HN 0.514 nan 8.240 nan 0.000 0.414 312 H N 0.882 119.955 119.070 0.005 0.000 2.387 312 H HA -0.020 4.618 4.556 0.136 0.000 0.299 312 H C -1.231 174.107 175.328 0.016 0.000 1.099 312 H CA 0.997 57.050 56.048 0.008 0.000 1.315 312 H CB -1.299 28.464 29.762 0.001 0.000 1.380 312 H HN 0.152 nan 8.280 nan 0.000 0.513 313 P HA -0.210 nan 4.420 nan 0.000 0.020 313 P C 0.071 177.421 177.300 0.082 0.000 0.552 313 P CA 0.840 63.994 63.100 0.089 0.000 1.026 313 P CB -0.819 30.919 31.700 0.063 0.000 1.877 314 I N 0.548 121.182 120.570 0.107 0.000 5.604 314 I HA 0.325 4.576 4.170 0.136 0.000 0.236 314 I C -1.147 175.023 176.117 0.088 0.000 0.847 314 I CA -0.330 61.029 61.300 0.098 0.000 2.148 314 I CB -1.792 36.272 38.000 0.108 0.000 1.448 314 I HN 0.007 nan 8.210 nan 0.000 0.484 315 P HA 0.194 nan 4.420 nan 0.000 0.323 315 P C -0.788 176.600 177.300 0.146 0.000 1.363 315 P CA 0.154 63.332 63.100 0.130 0.000 0.851 315 P CB 0.683 32.442 31.700 0.099 0.000 2.110 316 D N 0.069 120.588 120.400 0.197 0.000 2.408 316 D HA 0.245 4.967 4.640 0.136 0.000 0.261 316 D C -0.350 176.134 176.300 0.307 0.000 1.190 316 D CA -0.108 54.046 54.000 0.257 0.000 0.910 316 D CB 0.235 41.233 40.800 0.330 0.000 1.097 316 D HN 0.153 nan 8.370 nan 0.000 0.522 317 L N 2.497 123.842 121.223 0.203 0.000 2.984 317 L HA 0.149 4.571 4.340 0.136 0.000 0.246 317 L C 2.054 179.044 176.870 0.201 0.000 1.268 317 L CA -0.353 54.618 54.840 0.219 0.000 1.054 317 L CB 0.100 42.231 42.059 0.119 0.000 1.393 317 L HN 0.153 nan 8.230 nan 0.000 0.532 318 S N -0.191 115.613 115.700 0.174 0.000 2.382 318 S HA -0.129 4.422 4.470 0.136 0.000 0.228 318 S C 2.020 176.655 174.600 0.059 0.000 1.027 318 S CA 1.070 59.341 58.200 0.119 0.000 0.991 318 S CB -0.660 62.587 63.200 0.078 0.000 0.823 318 S HN 0.498 nan 8.310 nan 0.000 0.469 319 G N -0.660 108.169 108.800 0.048 0.000 2.535 319 G HA2 -0.138 3.904 3.960 0.136 0.000 0.218 319 G HA3 -0.138 3.904 3.960 0.136 0.000 0.218 319 G C 1.017 175.593 174.900 -0.540 0.000 1.122 319 G CA 0.426 45.435 45.100 -0.150 0.000 0.769 319 G HN 0.640 nan 8.290 nan 0.000 0.549 320 Y N -0.021 120.134 120.300 -0.242 0.000 2.523 320 Y HA 0.345 4.976 4.550 0.136 0.000 0.279 320 Y C 0.728 176.519 175.900 -0.181 0.000 1.139 320 Y CA -0.296 57.664 58.100 -0.234 0.000 1.296 320 Y CB 0.387 38.845 38.460 -0.003 0.000 1.045 320 Y HN 0.030 nan 8.280 nan 0.000 0.538 321 I N 0.971 121.562 120.570 0.036 0.000 2.361 321 I HA 0.140 4.392 4.170 0.136 0.000 0.282 321 I C 0.395 176.493 176.117 -0.030 0.000 1.075 321 I CA 0.123 61.452 61.300 0.049 0.000 1.205 321 I CB 0.795 38.864 38.000 0.115 0.000 1.406 321 I HN 0.017 nan 8.210 nan 0.000 0.481 322 T N -0.866 113.656 114.554 -0.054 0.000 3.186 322 T HA 0.256 4.688 4.350 0.136 0.000 0.292 322 T C 0.714 175.388 174.700 -0.045 0.000 0.915 322 T CA -0.229 61.825 62.100 -0.076 0.000 0.902 322 T CB 0.078 68.856 68.868 -0.151 0.000 1.192 322 T HN 0.437 nan 8.240 nan 0.000 0.563 323 E N 0.691 120.880 120.200 -0.017 0.000 2.715 323 E HA 0.511 4.943 4.350 0.136 0.000 0.224 323 E C 0.646 177.254 176.600 0.013 0.000 0.962 323 E CA -0.240 56.158 56.400 -0.005 0.000 1.145 323 E CB 1.479 31.178 29.700 -0.001 0.000 1.083 323 E HN 0.655 nan 8.360 nan 0.000 0.506 324 G N 1.815 110.629 108.800 0.022 0.000 2.347 324 G HA2 -0.002 4.040 3.960 0.136 0.000 0.341 324 G HA3 -0.002 4.040 3.960 0.136 0.000 0.341 324 G C -1.697 173.241 174.900 0.062 0.000 1.287 324 G CA -0.760 44.361 45.100 0.036 0.000 0.984 324 G HN 0.051 nan 8.290 nan 0.000 0.526 325 Q N -1.525 118.319 119.800 0.073 0.000 2.575 325 Q HA 0.679 5.100 4.340 0.136 0.000 0.290 325 Q C -1.111 174.951 176.000 0.103 0.000 0.963 325 Q CA -1.151 54.717 55.803 0.107 0.000 0.783 325 Q CB 2.287 31.107 28.738 0.136 0.000 1.467 325 Q HN 1.515 nan 8.270 nan 0.000 0.402 326 I N -0.761 119.882 120.570 0.121 0.000 2.517 326 I HA 0.470 4.722 4.170 0.136 0.000 0.280 326 I C -0.722 175.475 176.117 0.134 0.000 1.061 326 I CA -1.230 60.139 61.300 0.117 0.000 1.091 326 I CB 1.636 39.697 38.000 0.102 0.000 1.205 326 I HN 0.274 nan 8.210 nan 0.000 0.459 327 V N 5.995 125.983 119.914 0.124 0.000 2.530 327 V HA 0.203 4.404 4.120 0.136 0.000 0.282 327 V C 0.537 176.703 176.094 0.120 0.000 1.048 327 V CA -0.474 61.902 62.300 0.127 0.000 0.997 327 V CB 1.643 33.492 31.823 0.042 0.000 0.987 327 V HN 0.533 nan 8.190 nan 0.000 0.477 328 V N 5.001 124.996 119.914 0.135 0.000 2.368 328 V HA 0.518 4.720 4.120 0.136 0.000 0.266 328 V C 0.660 176.822 176.094 0.113 0.000 1.045 328 V CA -0.498 61.872 62.300 0.116 0.000 0.899 328 V CB 0.958 32.852 31.823 0.119 0.000 1.006 328 V HN 0.960 nan 8.190 nan 0.000 0.470 329 A N 4.522 127.408 122.820 0.109 0.000 2.320 329 A HA 0.498 4.900 4.320 0.136 0.000 0.287 329 A C 1.270 178.932 177.584 0.130 0.000 1.181 329 A CA -0.435 51.666 52.037 0.107 0.000 0.831 329 A CB 0.381 19.444 19.000 0.105 0.000 1.102 329 A HN 0.899 nan 8.150 nan 0.000 0.513 330 R N 1.999 122.573 120.500 0.123 0.000 2.081 330 R HA -0.171 4.251 4.340 0.136 0.000 0.235 330 R C 1.836 178.232 176.300 0.159 0.000 1.131 330 R CA 2.244 58.437 56.100 0.154 0.000 0.960 330 R CB -0.275 30.098 30.300 0.122 0.000 0.856 330 R HN 0.901 nan 8.270 nan 0.000 0.436 331 E N 0.375 120.642 120.200 0.111 0.000 2.070 331 E HA -0.251 4.181 4.350 0.136 0.000 0.197 331 E C 1.886 178.546 176.600 0.099 0.000 1.004 331 E CA 1.764 58.217 56.400 0.088 0.000 0.805 331 E CB -0.240 29.500 29.700 0.066 0.000 0.744 331 E HN 0.495 nan 8.360 nan 0.000 0.451 332 L N 0.079 121.375 121.223 0.122 0.000 2.093 332 L HA -0.176 4.246 4.340 0.136 0.000 0.208 332 L C 2.778 179.734 176.870 0.142 0.000 1.085 332 L CA 1.441 56.356 54.840 0.125 0.000 0.755 332 L CB -0.544 41.596 42.059 0.135 0.000 0.904 332 L HN 0.343 nan 8.230 nan 0.000 0.435 333 H N 1.412 120.526 119.070 0.074 0.000 2.321 333 H HA -0.186 4.451 4.556 0.136 0.000 0.300 333 H C 2.094 177.458 175.328 0.060 0.000 1.087 333 H CA 1.814 57.908 56.048 0.077 0.000 1.319 333 H CB 0.051 29.864 29.762 0.086 0.000 1.379 333 H HN 0.239 nan 8.280 nan 0.000 0.501 334 R N 0.450 120.914 120.500 -0.059 0.000 2.325 334 R HA 0.053 4.475 4.340 0.136 0.000 0.214 334 R C 1.456 177.721 176.300 -0.058 0.000 0.961 334 R CA 0.537 56.562 56.100 -0.126 0.000 1.086 334 R CB -0.069 30.207 30.300 -0.040 0.000 1.037 334 R HN 0.219 nan 8.270 nan 0.000 0.493 335 K N 0.867 121.253 120.400 -0.023 0.000 2.374 335 K HA 0.075 4.477 4.320 0.136 0.000 0.196 335 K C 0.240 176.829 176.600 -0.017 0.000 1.023 335 K CA 0.541 56.826 56.287 -0.004 0.000 1.103 335 K CB 0.312 32.830 32.500 0.030 0.000 0.848 335 K HN 0.434 nan 8.250 nan 0.000 0.528 336 G N 1.954 110.721 108.800 -0.055 0.000 2.248 336 G HA2 -0.220 3.822 3.960 0.136 0.000 0.263 336 G HA3 -0.220 3.822 3.960 0.136 0.000 0.263 336 G C -0.273 174.639 174.900 0.021 0.000 1.082 336 G CA 0.116 45.187 45.100 -0.050 0.000 0.863 336 G HN 0.273 nan 8.290 nan 0.000 0.495 337 I N -0.353 120.257 120.570 0.067 0.000 2.433 337 I HA 0.576 4.827 4.170 0.136 0.000 0.292 337 I C -0.257 175.978 176.117 0.197 0.000 1.001 337 I CA -1.374 59.990 61.300 0.106 0.000 1.119 337 I CB 1.908 39.951 38.000 0.072 0.000 1.289 337 I HN 0.170 nan 8.210 nan 0.000 0.438 338 Y N 8.390 128.730 120.300 0.067 0.000 2.409 338 Y HA 0.444 5.076 4.550 0.136 0.000 0.343 338 Y C -2.092 173.843 175.900 0.059 0.000 0.973 338 Y CA -1.734 56.418 58.100 0.087 0.000 1.064 338 Y CB 1.899 40.411 38.460 0.088 0.000 1.207 338 Y HN 0.342 nan 8.280 nan 0.000 0.452 339 P HA -0.257 nan 4.420 nan 0.000 0.227 339 P C -2.505 174.617 177.300 -0.297 0.000 0.791 339 P CA 2.185 64.812 63.100 -0.788 0.000 1.075 339 P CB -1.260 30.239 31.700 -0.334 0.000 0.728 340 P HA 0.233 nan 4.420 nan 0.000 0.304 340 P C -0.683 176.642 177.300 0.042 0.000 1.385 340 P CA -0.346 62.759 63.100 0.007 0.000 0.896 340 P CB 0.643 32.404 31.700 0.101 0.000 0.958 341 I N 0.396 120.986 120.570 0.033 0.000 2.359 341 I HA 0.490 4.741 4.170 0.136 0.000 0.294 341 I C -0.144 176.056 176.117 0.139 0.000 0.987 341 I CA -0.777 60.574 61.300 0.084 0.000 1.225 341 I CB 1.183 39.228 38.000 0.076 0.000 1.366 341 I HN 0.160 nan 8.210 nan 0.000 0.466 342 N N 4.461 123.250 118.700 0.149 0.000 2.513 342 N HA 0.137 4.959 4.740 0.136 0.000 0.268 342 N C 0.890 176.522 175.510 0.205 0.000 1.180 342 N CA -0.184 52.977 53.050 0.186 0.000 0.948 342 N CB 1.837 40.397 38.487 0.121 0.000 1.083 342 N HN 0.655 nan 8.380 nan 0.000 0.455 343 V N 1.581 121.664 119.914 0.280 0.000 3.307 343 V HA 0.029 4.231 4.120 0.136 0.000 0.253 343 V C 1.981 178.236 176.094 0.268 0.000 1.149 343 V CA 0.310 62.787 62.300 0.295 0.000 1.112 343 V CB -0.296 31.768 31.823 0.401 0.000 0.777 343 V HN 0.385 nan 8.190 nan 0.000 0.464 344 L N 1.327 122.600 121.223 0.084 0.000 2.017 344 L HA 0.010 4.432 4.340 0.136 0.000 0.208 344 L C 0.738 177.697 176.870 0.148 0.000 1.073 344 L CA 2.458 57.303 54.840 0.009 0.000 0.745 344 L CB -3.023 38.922 42.059 -0.189 0.000 0.894 344 L HN 0.406 nan 8.230 nan 0.000 0.432 345 P HA -0.019 nan 4.420 nan 0.000 0.227 345 P C 0.733 178.076 177.300 0.072 0.000 1.161 345 P CA 0.221 63.347 63.100 0.044 0.000 0.788 345 P CB 0.124 31.811 31.700 -0.020 0.000 0.822 346 S N 0.434 116.210 115.700 0.127 0.000 2.558 346 S HA 0.203 4.754 4.470 0.136 0.000 0.291 346 S C 0.051 174.723 174.600 0.119 0.000 1.306 346 S CA 0.368 58.650 58.200 0.136 0.000 1.056 346 S CB -0.296 63.014 63.200 0.184 0.000 0.836 346 S HN 0.083 nan 8.310 nan 0.000 0.504 347 L N 2.668 123.940 121.223 0.081 0.000 2.545 347 L HA 0.583 5.005 4.340 0.136 0.000 0.258 347 L C -0.865 176.028 176.870 0.039 0.000 0.942 347 L CA 0.042 54.907 54.840 0.042 0.000 0.855 347 L CB 2.270 44.342 42.059 0.021 0.000 1.374 347 L HN 0.511 nan 8.230 nan 0.000 0.411 348 S N 3.474 119.184 115.700 0.017 0.000 2.389 348 S HA 0.405 4.957 4.470 0.136 0.000 0.201 348 S C 0.875 175.472 174.600 -0.004 0.000 1.422 348 S CA -0.630 57.581 58.200 0.019 0.000 1.216 348 S CB 0.265 63.484 63.200 0.032 0.000 1.130 348 S HN 0.732 nan 8.310 nan 0.000 0.465 349 R N 2.020 122.516 120.500 -0.006 0.000 2.185 349 R HA -0.082 4.340 4.340 0.136 0.000 0.247 349 R C 0.537 176.826 176.300 -0.018 0.000 1.159 349 R CA 1.280 57.370 56.100 -0.017 0.000 0.988 349 R CB -0.368 29.924 30.300 -0.014 0.000 0.871 349 R HN 0.573 nan 8.270 nan 0.000 0.458 350 L N 0.118 121.336 121.223 -0.008 0.000 3.141 350 L HA 0.258 4.679 4.340 0.136 0.000 0.267 350 L C 1.805 178.670 176.870 -0.009 0.000 1.281 350 L CA -0.260 54.576 54.840 -0.007 0.000 1.037 350 L CB 0.246 42.307 42.059 0.003 0.000 1.407 350 L HN 0.019 nan 8.230 nan 0.000 0.566 351 M N 0.148 119.734 119.600 -0.024 0.000 2.086 351 M HA -0.175 4.386 4.480 0.136 0.000 0.261 351 M C 1.754 178.007 176.300 -0.077 0.000 1.067 351 M CA 1.883 57.156 55.300 -0.046 0.000 1.116 351 M CB 0.034 32.596 32.600 -0.064 0.000 1.348 351 M HN 0.351 nan 8.290 nan 0.000 0.407 352 N N 0.421 119.079 118.700 -0.070 0.000 2.192 352 N HA -0.137 4.685 4.740 0.136 0.000 0.188 352 N C 1.622 177.100 175.510 -0.055 0.000 1.013 352 N CA 1.795 54.802 53.050 -0.071 0.000 0.863 352 N CB -0.468 37.989 38.487 -0.052 0.000 0.990 352 N HN 0.420 nan 8.380 nan 0.000 0.430 353 S N -0.837 114.844 115.700 -0.031 0.000 2.428 353 S HA 0.040 4.592 4.470 0.136 0.000 0.230 353 S C 1.869 176.468 174.600 -0.002 0.000 1.014 353 S CA 0.949 59.143 58.200 -0.010 0.000 0.957 353 S CB -0.059 63.145 63.200 0.006 0.000 0.784 353 S HN 0.547 nan 8.310 nan 0.000 0.499 354 G N 1.432 110.226 108.800 -0.009 0.000 2.656 354 G HA2 0.255 4.296 3.960 0.136 0.000 0.211 354 G HA3 0.255 4.296 3.960 0.136 0.000 0.211 354 G C 0.723 175.551 174.900 -0.120 0.000 1.137 354 G CA -0.178 44.939 45.100 0.028 0.000 0.802 354 G HN 0.525 nan 8.290 nan 0.000 0.527 355 I N -1.315 119.128 120.570 -0.212 0.000 3.264 355 I HA 0.661 4.912 4.170 0.136 0.000 0.227 355 I C 1.143 177.152 176.117 -0.182 0.000 1.290 355 I CA -0.217 60.880 61.300 -0.337 0.000 0.734 355 I CB -0.369 37.349 38.000 -0.470 0.000 1.745 355 I HN 0.425 nan 8.210 nan 0.000 0.908 356 G N -0.120 108.601 108.800 -0.131 0.000 2.796 356 G HA2 0.142 4.184 3.960 0.136 0.000 0.571 356 G HA3 0.142 4.184 3.960 0.136 0.000 0.571 356 G C -0.274 174.609 174.900 -0.028 0.000 1.370 356 G CA -0.411 44.657 45.100 -0.055 0.000 0.856 356 G HN 1.444 nan 8.290 nan 0.000 0.538 357 A N -0.192 122.633 122.820 0.008 0.000 2.477 357 A HA 0.676 5.078 4.320 0.136 0.000 0.246 357 A C 2.149 179.744 177.584 0.018 0.000 1.078 357 A CA 2.234 54.287 52.037 0.027 0.000 0.770 357 A CB 0.016 19.049 19.000 0.056 0.000 1.011 357 A HN 2.979 nan 8.150 nan 0.000 0.494 358 G N 1.949 110.762 108.800 0.021 0.000 2.550 358 G HA2 -0.355 3.687 3.960 0.136 0.000 0.233 358 G HA3 -0.355 3.687 3.960 0.136 0.000 0.233 358 G C 1.220 176.131 174.900 0.018 0.000 1.170 358 G CA 0.992 46.106 45.100 0.024 0.000 0.693 358 G HN 0.775 nan 8.290 nan 0.000 0.512 359 K N 0.139 120.536 120.400 -0.005 0.000 2.044 359 K HA 0.168 4.570 4.320 0.136 0.000 0.204 359 K C 2.544 179.064 176.600 -0.133 0.000 1.049 359 K CA 1.983 58.257 56.287 -0.022 0.000 0.945 359 K CB -0.096 32.380 32.500 -0.038 0.000 0.724 359 K HN 0.665 nan 8.250 nan 0.000 0.440 360 T N -2.535 111.921 114.554 -0.164 0.000 3.413 360 T HA 0.277 4.708 4.350 0.136 0.000 0.187 360 T C 0.075 174.736 174.700 -0.065 0.000 0.961 360 T CA -0.619 61.371 62.100 -0.183 0.000 1.085 360 T CB 0.407 69.157 68.868 -0.197 0.000 1.345 360 T HN -0.008 nan 8.240 nan 0.000 0.326 361 R N 0.257 120.738 120.500 -0.031 0.000 2.690 361 R HA 0.338 4.760 4.340 0.136 0.000 0.269 361 R C 0.213 176.505 176.300 -0.015 0.000 1.037 361 R CA -0.283 55.810 56.100 -0.012 0.000 0.877 361 R CB 1.437 31.711 30.300 -0.043 0.000 1.255 361 R HN 0.467 nan 8.270 nan 0.000 0.467 362 E N 0.670 120.879 120.200 0.015 0.000 2.058 362 E HA -0.255 4.176 4.350 0.136 0.000 0.194 362 E C 0.548 176.975 176.600 -0.288 0.000 0.997 362 E CA 1.809 58.204 56.400 -0.008 0.000 0.801 362 E CB -0.072 29.750 29.700 0.202 0.000 0.746 362 E HN 0.657 nan 8.360 nan 0.000 0.450 363 D N 0.165 120.313 120.400 -0.420 0.000 2.363 363 D HA -0.143 4.579 4.640 0.136 0.000 0.226 363 D C 1.478 177.591 176.300 -0.313 0.000 1.020 363 D CA 0.462 54.058 54.000 -0.674 0.000 0.892 363 D CB -0.468 39.991 40.800 -0.568 0.000 0.900 363 D HN 0.435 nan 8.370 nan 0.000 0.531 364 H N 0.735 119.636 119.070 -0.281 0.000 2.290 364 H HA -0.094 4.543 4.556 0.136 0.000 0.298 364 H C 2.084 177.313 175.328 -0.166 0.000 1.087 364 H CA 1.588 57.522 56.048 -0.189 0.000 1.291 364 H CB 0.372 30.032 29.762 -0.169 0.000 1.369 364 H HN -0.043 nan 8.280 nan 0.000 0.492 365 K N 0.179 120.568 120.400 -0.019 0.000 2.057 365 K HA -0.114 4.288 4.320 0.136 0.000 0.206 365 K C 2.344 178.910 176.600 -0.056 0.000 1.050 365 K CA 0.791 57.042 56.287 -0.060 0.000 0.935 365 K CB -0.188 32.266 32.500 -0.076 0.000 0.715 365 K HN 0.330 nan 8.250 nan 0.000 0.439 366 A N 0.934 123.696 122.820 -0.096 0.000 1.869 366 A HA -0.190 4.211 4.320 0.136 0.000 0.218 366 A C 2.281 179.787 177.584 -0.129 0.000 1.203 366 A CA 2.203 54.197 52.037 -0.071 0.000 0.638 366 A CB -0.948 18.013 19.000 -0.066 0.000 0.831 366 A HN 0.164 nan 8.150 nan 0.000 0.450 367 V N -0.256 119.530 119.914 -0.214 0.000 2.295 367 V HA -0.236 3.965 4.120 0.136 0.000 0.246 367 V C 2.767 178.761 176.094 -0.166 0.000 1.049 367 V CA 2.340 64.441 62.300 -0.332 0.000 1.024 367 V CB -1.063 30.486 31.823 -0.457 0.000 0.648 367 V HN 0.568 nan 8.190 nan 0.000 0.447 368 S N 0.244 115.915 115.700 -0.048 0.000 2.374 368 S HA -0.261 4.290 4.470 0.136 0.000 0.227 368 S C 1.693 176.314 174.600 0.034 0.000 1.037 368 S CA 1.978 60.195 58.200 0.028 0.000 1.024 368 S CB -0.491 62.750 63.200 0.070 0.000 0.861 368 S HN 0.660 nan 8.310 nan 0.000 0.456 369 D N 0.377 120.773 120.400 -0.006 0.000 2.178 369 D HA -0.051 4.671 4.640 0.136 0.000 0.202 369 D C 2.073 178.396 176.300 0.039 0.000 0.974 369 D CA 0.761 54.766 54.000 0.007 0.000 0.841 369 D CB -0.194 40.595 40.800 -0.019 0.000 0.953 369 D HN 0.219 nan 8.370 nan 0.000 0.478 370 Q N -0.430 119.359 119.800 -0.018 0.000 2.204 370 Q HA 0.126 4.548 4.340 0.136 0.000 0.198 370 Q C 1.890 177.885 176.000 -0.008 0.000 0.946 370 Q CA 0.806 56.584 55.803 -0.042 0.000 0.859 370 Q CB -0.011 28.642 28.738 -0.142 0.000 0.946 370 Q HN 0.234 nan 8.270 nan 0.000 0.474 371 M N -1.098 118.517 119.600 0.024 0.000 2.067 371 M HA -0.188 4.374 4.480 0.136 0.000 0.260 371 M C 1.837 178.219 176.300 0.137 0.000 1.069 371 M CA 1.823 57.223 55.300 0.168 0.000 1.117 371 M CB -0.592 32.077 32.600 0.113 0.000 1.334 371 M HN 0.260 nan 8.290 nan 0.000 0.407 372 Y N 0.862 121.165 120.300 0.004 0.000 2.114 372 Y HA -0.319 4.311 4.550 0.134 0.000 0.282 372 Y C 2.445 178.346 175.900 0.003 0.000 1.165 372 Y CA 2.102 60.199 58.100 -0.005 0.000 1.148 372 Y CB -0.307 38.157 38.460 0.005 0.000 0.972 372 Y HN 0.222 nan 8.280 nan 0.000 0.504 373 A N -0.255 122.689 122.820 0.207 0.000 1.898 373 A HA -0.088 4.314 4.320 0.136 0.000 0.216 373 A C 2.444 180.066 177.584 0.064 0.000 1.181 373 A CA 1.636 53.736 52.037 0.105 0.000 0.620 373 A CB -1.644 17.402 19.000 0.078 0.000 0.819 373 A HN 0.589 nan 8.150 nan 0.000 0.442 374 G N -1.913 106.986 108.800 0.165 0.000 2.402 374 G HA2 -0.232 3.809 3.960 0.136 0.000 0.216 374 G HA3 -0.232 3.809 3.960 0.136 0.000 0.216 374 G C 1.569 176.762 174.900 0.490 0.000 1.162 374 G CA 1.274 46.590 45.100 0.361 0.000 0.777 374 G HN 0.513 nan 8.290 nan 0.000 0.539 375 Y N 1.979 122.329 120.300 0.083 0.000 2.220 375 Y HA 0.203 4.833 4.550 0.133 0.000 0.291 375 Y C 2.883 178.632 175.900 -0.251 0.000 1.129 375 Y CA 0.593 58.540 58.100 -0.255 0.000 1.161 375 Y CB -0.659 37.220 38.460 -0.968 0.000 0.997 375 Y HN 0.242 nan 8.280 nan 0.000 0.522 376 A N 0.375 122.964 122.820 -0.385 0.000 1.917 376 A HA -0.221 4.181 4.320 0.136 0.000 0.219 376 A C 2.209 179.634 177.584 -0.265 0.000 1.182 376 A CA 2.053 53.841 52.037 -0.416 0.000 0.633 376 A CB -0.656 18.148 19.000 -0.327 0.000 0.819 376 A HN 0.472 nan 8.150 nan 0.000 0.448 377 E N -0.647 119.454 120.200 -0.165 0.000 2.017 377 E HA -0.133 4.299 4.350 0.136 0.000 0.193 377 E C 2.327 178.879 176.600 -0.080 0.000 0.997 377 E CA 1.216 57.520 56.400 -0.161 0.000 0.804 377 E CB -1.026 28.487 29.700 -0.312 0.000 0.757 377 E HN 0.532 nan 8.360 nan 0.000 0.448 378 G N 1.430 110.266 108.800 0.061 0.000 2.547 378 G HA2 -0.336 3.705 3.960 0.136 0.000 0.221 378 G HA3 -0.336 3.705 3.960 0.136 0.000 0.221 378 G C 1.715 176.607 174.900 -0.014 0.000 1.140 378 G CA 1.196 46.371 45.100 0.126 0.000 0.760 378 G HN 0.220 nan 8.290 nan 0.000 0.583 379 R N 0.006 120.405 120.500 -0.168 0.000 2.115 379 R HA 0.012 4.434 4.340 0.136 0.000 0.226 379 R C 2.186 178.410 176.300 -0.127 0.000 1.100 379 R CA 1.052 57.034 56.100 -0.197 0.000 0.980 379 R CB -0.176 29.896 30.300 -0.379 0.000 0.875 379 R HN 0.295 nan 8.270 nan 0.000 0.445 380 D N 1.114 121.438 120.400 -0.126 0.000 2.084 380 D HA -0.158 4.563 4.640 0.136 0.000 0.194 380 D C 1.978 178.244 176.300 -0.056 0.000 0.990 380 D CA 1.189 55.135 54.000 -0.091 0.000 0.826 380 D CB -0.180 40.561 40.800 -0.098 0.000 0.971 380 D HN 0.169 nan 8.370 nan 0.000 0.453 381 L N 0.580 121.779 121.223 -0.039 0.000 2.187 381 L HA -0.142 4.279 4.340 0.136 0.000 0.213 381 L C 2.588 179.460 176.870 0.003 0.000 1.100 381 L CA 0.877 55.712 54.840 -0.007 0.000 0.765 381 L CB -0.270 41.806 42.059 0.028 0.000 0.904 381 L HN -0.050 nan 8.230 nan 0.000 0.437 382 R N -0.090 120.409 120.500 -0.002 0.000 2.105 382 R HA -0.143 4.278 4.340 0.136 0.000 0.239 382 R C 2.408 178.704 176.300 -0.006 0.000 1.135 382 R CA 1.340 57.441 56.100 0.002 0.000 0.967 382 R CB -0.718 29.579 30.300 -0.005 0.000 0.861 382 R HN 0.468 nan 8.270 nan 0.000 0.442 383 G N 1.089 109.878 108.800 -0.019 0.000 2.402 383 G HA2 -0.249 3.792 3.960 0.136 0.000 0.216 383 G HA3 -0.249 3.792 3.960 0.136 0.000 0.216 383 G C 1.308 176.201 174.900 -0.012 0.000 1.162 383 G CA 0.316 45.405 45.100 -0.018 0.000 0.777 383 G HN 0.155 nan 8.290 nan 0.000 0.539 384 L N 0.724 121.940 121.223 -0.012 0.000 1.989 384 L HA -0.001 4.421 4.340 0.136 0.000 0.211 384 L C 2.873 179.745 176.870 0.002 0.000 1.071 384 L CA 1.446 56.282 54.840 -0.007 0.000 0.749 384 L CB -0.747 41.308 42.059 -0.008 0.000 0.890 384 L HN 0.070 nan 8.230 nan 0.000 0.431 385 V N -0.187 119.732 119.914 0.010 0.000 2.546 385 V HA -0.337 3.864 4.120 0.136 0.000 0.254 385 V C 2.598 178.699 176.094 0.012 0.000 1.076 385 V CA 1.657 63.967 62.300 0.016 0.000 1.087 385 V CB -0.790 31.049 31.823 0.026 0.000 0.674 385 V HN 0.655 nan 8.190 nan 0.000 0.470 386 A N -0.339 122.486 122.820 0.007 0.000 1.855 386 A HA -0.077 4.324 4.320 0.136 0.000 0.213 386 A C 2.070 179.657 177.584 0.004 0.000 1.195 386 A CA 1.360 53.400 52.037 0.006 0.000 0.610 386 A CB -0.456 18.546 19.000 0.003 0.000 0.837 386 A HN 0.361 nan 8.150 nan 0.000 0.444 387 I N -0.344 120.226 120.570 0.001 0.000 2.264 387 I HA -0.164 4.088 4.170 0.136 0.000 0.248 387 I C 2.296 178.414 176.117 0.002 0.000 1.111 387 I CA 1.356 62.656 61.300 -0.000 0.000 1.382 387 I CB -0.873 37.125 38.000 -0.004 0.000 1.060 387 I HN 0.163 nan 8.210 nan 0.000 0.418 388 V N -0.984 118.932 119.914 0.004 0.000 2.743 388 V HA 0.473 4.675 4.120 0.136 0.000 0.237 388 V C 0.677 176.776 176.094 0.009 0.000 1.113 388 V CA 0.987 63.290 62.300 0.005 0.000 1.141 388 V CB 0.656 32.482 31.823 0.005 0.000 0.873 388 V HN 0.568 nan 8.190 nan 0.000 0.486 389 G N 1.152 109.959 108.800 0.011 0.000 2.764 389 G HA2 -0.057 3.985 3.960 0.136 0.000 0.678 389 G HA3 -0.057 3.985 3.960 0.136 0.000 0.678 389 G C 0.209 175.120 174.900 0.019 0.000 1.341 389 G CA 0.006 45.115 45.100 0.014 0.000 0.836 389 G HN 0.224 nan 8.290 nan 0.000 0.632 390 K N 1.000 121.414 120.400 0.023 0.000 2.147 390 K HA -0.096 4.305 4.320 0.136 0.000 0.205 390 K C 1.431 178.049 176.600 0.030 0.000 1.049 390 K CA 1.886 58.191 56.287 0.030 0.000 0.936 390 K CB -0.069 32.452 32.500 0.034 0.000 0.722 390 K HN 0.626 nan 8.250 nan 0.000 0.446 391 E N 0.845 121.060 120.200 0.025 0.000 2.265 391 E HA -0.100 4.332 4.350 0.136 0.000 0.196 391 E C 1.420 178.032 176.600 0.021 0.000 0.996 391 E CA 1.231 57.645 56.400 0.022 0.000 0.832 391 E CB -0.017 29.694 29.700 0.018 0.000 0.756 391 E HN 0.544 nan 8.360 nan 0.000 0.491 392 A N 0.692 123.524 122.820 0.020 0.000 2.430 392 A HA 0.185 4.587 4.320 0.136 0.000 0.243 392 A C 0.599 178.194 177.584 0.018 0.000 1.254 392 A CA -0.316 51.731 52.037 0.017 0.000 0.914 392 A CB -0.013 18.995 19.000 0.013 0.000 0.998 392 A HN 0.118 nan 8.150 nan 0.000 0.515 393 L N -2.625 118.612 121.223 0.024 0.000 2.334 393 L HA 0.758 5.180 4.340 0.136 0.000 0.272 393 L C 0.258 177.148 176.870 0.034 0.000 1.020 393 L CA -1.088 53.768 54.840 0.027 0.000 0.812 393 L CB 0.459 42.536 42.059 0.031 0.000 1.264 393 L HN -0.008 nan 8.230 nan 0.000 0.439 394 S N 0.149 115.869 115.700 0.033 0.000 2.559 394 S HA -0.046 4.505 4.470 0.136 0.000 0.282 394 S C 1.168 175.800 174.600 0.053 0.000 1.336 394 S CA 0.673 58.896 58.200 0.037 0.000 1.037 394 S CB 0.074 63.294 63.200 0.033 0.000 0.853 394 S HN 0.946 nan 8.310 nan 0.000 0.523 395 E N 2.393 122.621 120.200 0.047 0.000 2.153 395 E HA -0.168 4.263 4.350 0.136 0.000 0.194 395 E C 2.208 178.849 176.600 0.068 0.000 0.988 395 E CA 0.994 57.423 56.400 0.048 0.000 0.811 395 E CB -0.031 29.687 29.700 0.030 0.000 0.746 395 E HN 0.603 nan 8.360 nan 0.000 0.466 396 R N 0.499 121.050 120.500 0.086 0.000 2.062 396 R HA -0.124 4.297 4.340 0.136 0.000 0.229 396 R C 1.141 177.589 176.300 0.247 0.000 1.128 396 R CA 1.780 57.969 56.100 0.148 0.000 0.960 396 R CB -0.225 30.151 30.300 0.126 0.000 0.855 396 R HN 0.215 nan 8.270 nan 0.000 0.432 397 D N -0.423 120.077 120.400 0.168 0.000 2.178 397 D HA -0.077 4.644 4.640 0.136 0.000 0.202 397 D C 1.694 178.112 176.300 0.197 0.000 0.974 397 D CA 1.433 55.537 54.000 0.174 0.000 0.841 397 D CB -0.256 40.593 40.800 0.081 0.000 0.953 397 D HN 0.260 nan 8.370 nan 0.000 0.478 398 T N 1.295 115.940 114.554 0.152 0.000 2.708 398 T HA -0.162 4.270 4.350 0.136 0.000 0.266 398 T C 1.677 176.501 174.700 0.206 0.000 1.037 398 T CA 1.372 63.560 62.100 0.147 0.000 1.146 398 T CB -0.170 68.761 68.868 0.106 0.000 0.865 398 T HN 0.374 nan 8.240 nan 0.000 0.435 399 K N 0.202 120.717 120.400 0.191 0.000 2.525 399 K HA 0.112 4.513 4.320 0.136 0.000 0.192 399 K C 1.239 177.944 176.600 0.176 0.000 1.029 399 K CA 0.649 57.074 56.287 0.231 0.000 1.029 399 K CB -0.255 32.191 32.500 -0.091 0.000 0.814 399 K HN 0.318 nan 8.250 nan 0.000 0.503 400 F N 0.652 120.711 119.950 0.182 0.000 2.505 400 F HA 0.088 4.707 4.527 0.154 0.000 0.289 400 F C 1.937 177.857 175.800 0.200 0.000 1.101 400 F CA -0.171 57.935 58.000 0.177 0.000 1.446 400 F CB 0.150 39.194 39.000 0.074 0.000 1.123 400 F HN -0.073 nan 8.300 nan 0.000 0.564 401 L N 0.561 121.971 121.223 0.312 0.000 2.017 401 L HA -0.178 4.244 4.340 0.136 0.000 0.208 401 L C 1.978 178.951 176.870 0.171 0.000 1.073 401 L CA 2.010 56.971 54.840 0.203 0.000 0.745 401 L CB -0.474 41.671 42.059 0.142 0.000 0.894 401 L HN 0.061 nan 8.230 nan 0.000 0.432 402 E N -1.297 119.000 120.200 0.161 0.000 2.204 402 E HA -0.230 4.202 4.350 0.136 0.000 0.194 402 E C 1.950 178.527 176.600 -0.038 0.000 0.989 402 E CA 1.218 57.642 56.400 0.040 0.000 0.824 402 E CB -0.258 29.459 29.700 0.029 0.000 0.756 402 E HN 0.569 nan 8.360 nan 0.000 0.477 403 F N 1.403 121.307 119.950 -0.076 0.000 2.134 403 F HA -0.230 4.390 4.527 0.155 0.000 0.299 403 F C 2.219 178.066 175.800 0.077 0.000 1.097 403 F CA 1.344 59.312 58.000 -0.052 0.000 1.264 403 F CB -0.114 38.865 39.000 -0.034 0.000 1.001 403 F HN -0.007 nan 8.300 nan 0.000 0.479 404 A N 0.200 123.085 122.820 0.109 0.000 1.908 404 A HA -0.257 4.145 4.320 0.136 0.000 0.218 404 A C 1.783 179.413 177.584 0.076 0.000 1.181 404 A CA 2.272 54.412 52.037 0.171 0.000 0.627 404 A CB -1.104 18.058 19.000 0.270 0.000 0.818 404 A HN 0.493 nan 8.150 nan 0.000 0.445 405 D N -0.132 120.285 120.400 0.028 0.000 2.117 405 D HA -0.095 4.627 4.640 0.136 0.000 0.197 405 D C 1.883 178.141 176.300 -0.070 0.000 0.987 405 D CA 1.021 55.019 54.000 -0.004 0.000 0.829 405 D CB -0.306 40.489 40.800 -0.008 0.000 0.961 405 D HN 0.441 nan 8.370 nan 0.000 0.460 406 L N -0.476 120.662 121.223 -0.142 0.000 2.046 406 L HA -0.128 4.294 4.340 0.136 0.000 0.208 406 L C 2.219 178.953 176.870 -0.227 0.000 1.077 406 L CA 0.737 55.471 54.840 -0.176 0.000 0.747 406 L CB -0.369 41.575 42.059 -0.192 0.000 0.896 406 L HN 0.011 nan 8.230 nan 0.000 0.432 407 F N 1.092 120.704 119.950 -0.564 0.000 2.069 407 F HA -0.286 4.319 4.527 0.130 0.000 0.298 407 F C 2.451 178.030 175.800 -0.368 0.000 1.113 407 F CA 1.988 59.607 58.000 -0.635 0.000 1.214 407 F CB -0.028 38.338 39.000 -1.058 0.000 0.978 407 F HN 0.050 nan 8.300 nan 0.000 0.474 408 E N -0.761 119.361 120.200 -0.129 0.000 2.152 408 E HA -0.218 4.214 4.350 0.136 0.000 0.192 408 E C 1.485 178.026 176.600 -0.099 0.000 0.983 408 E CA 1.291 57.642 56.400 -0.082 0.000 0.818 408 E CB -0.177 29.550 29.700 0.044 0.000 0.758 408 E HN 0.429 nan 8.360 nan 0.000 0.467 409 D N -0.329 120.013 120.400 -0.096 0.000 2.305 409 D HA -0.011 4.711 4.640 0.136 0.000 0.206 409 D C 1.204 177.453 176.300 -0.085 0.000 0.974 409 D CA 0.865 54.823 54.000 -0.070 0.000 0.871 409 D CB 0.371 41.139 40.800 -0.053 0.000 0.947 409 D HN -0.043 nan 8.370 nan 0.000 0.516 410 K N -2.013 118.314 120.400 -0.122 0.000 2.544 410 K HA 0.117 4.519 4.320 0.136 0.000 0.213 410 K C 0.865 177.390 176.600 -0.126 0.000 1.392 410 K CA -0.206 56.022 56.287 -0.099 0.000 0.980 410 K CB 0.632 33.098 32.500 -0.057 0.000 1.177 410 K HN 0.034 nan 8.250 nan 0.000 0.570 411 F N 1.307 121.004 119.950 -0.421 0.000 2.287 411 F HA -0.017 4.594 4.527 0.140 0.000 0.276 411 F C 1.968 177.481 175.800 -0.478 0.000 1.047 411 F CA 0.457 58.134 58.000 -0.540 0.000 1.194 411 F CB 0.006 38.418 39.000 -0.980 0.000 1.118 411 F HN -0.341 nan 8.300 nan 0.000 0.556 412 V N 1.167 120.831 119.914 -0.416 0.000 2.214 412 V HA -0.296 3.905 4.120 0.136 0.000 0.247 412 V C 1.133 177.093 176.094 -0.225 0.000 1.051 412 V CA 1.776 63.907 62.300 -0.281 0.000 1.003 412 V CB -0.834 30.897 31.823 -0.153 0.000 0.635 412 V HN 0.251 nan 8.190 nan 0.000 0.447 413 R N 1.323 121.732 120.500 -0.151 0.000 2.474 413 R HA -0.084 4.337 4.340 0.136 0.000 0.290 413 R C -0.190 176.057 176.300 -0.089 0.000 0.918 413 R CA 0.908 56.962 56.100 -0.077 0.000 1.130 413 R CB -0.062 30.209 30.300 -0.049 0.000 0.881 413 R HN 0.561 nan 8.270 nan 0.000 0.416 414 Q N 2.235 122.031 119.800 -0.006 0.000 2.377 414 Q HA 0.298 4.720 4.340 0.136 0.000 0.279 414 Q C -0.672 175.444 176.000 0.193 0.000 1.049 414 Q CA -0.642 55.177 55.803 0.027 0.000 0.825 414 Q CB 2.237 30.949 28.738 -0.044 0.000 1.401 414 Q HN 0.906 nan 8.270 nan 0.000 0.404 415 G N 0.067 108.947 108.800 0.134 0.000 2.544 415 G HA2 0.016 4.058 3.960 0.136 0.000 0.242 415 G HA3 0.016 4.058 3.960 0.136 0.000 0.242 415 G C -0.190 174.871 174.900 0.268 0.000 1.247 415 G CA -0.098 45.103 45.100 0.170 0.000 0.840 415 G HN 0.851 nan 8.290 nan 0.000 0.578 416 W N 0.985 122.313 121.300 0.046 0.000 2.678 416 W HA 0.083 4.824 4.660 0.135 0.000 0.256 416 W C 0.956 177.490 176.519 0.025 0.000 1.280 416 W CA 0.192 57.559 57.345 0.036 0.000 1.345 416 W CB 0.290 29.643 29.460 -0.179 0.000 1.118 416 W HN 0.494 nan 8.180 nan 0.000 0.629 417 N N 0.418 119.097 118.700 -0.035 0.000 2.328 417 N HA 0.053 4.874 4.740 0.136 0.000 0.247 417 N C -0.897 174.550 175.510 -0.105 0.000 1.165 417 N CA 0.052 52.998 53.050 -0.174 0.000 0.873 417 N CB 0.157 38.581 38.487 -0.105 0.000 1.125 417 N HN 0.073 nan 8.380 nan 0.000 0.513 418 E N 0.895 121.055 120.200 -0.067 0.000 2.044 418 E HA 0.142 4.574 4.350 0.136 0.000 0.282 418 E C -0.704 175.853 176.600 -0.073 0.000 1.031 418 E CA -0.371 55.998 56.400 -0.050 0.000 0.824 418 E CB 0.445 30.133 29.700 -0.021 0.000 1.076 418 E HN 0.104 nan 8.360 nan 0.000 0.395 419 N N 3.478 122.134 118.700 -0.073 0.000 2.462 419 N HA 0.110 4.932 4.740 0.136 0.000 0.242 419 N C -1.017 174.460 175.510 -0.055 0.000 1.010 419 N CA -0.262 52.746 53.050 -0.069 0.000 0.939 419 N CB 0.425 38.871 38.487 -0.068 0.000 1.127 419 N HN 0.277 nan 8.380 nan 0.000 0.509 420 R N 1.484 121.948 120.500 -0.060 0.000 2.198 420 R HA 0.217 4.639 4.340 0.136 0.000 0.339 420 R C 0.250 176.530 176.300 -0.032 0.000 1.020 420 R CA -0.554 55.512 56.100 -0.057 0.000 0.864 420 R CB 0.514 30.756 30.300 -0.096 0.000 1.105 420 R HN 0.506 nan 8.270 nan 0.000 0.463 421 T N 0.789 115.333 114.554 -0.017 0.000 2.900 421 T HA 0.020 4.452 4.350 0.136 0.000 0.307 421 T C 2.047 176.748 174.700 0.003 0.000 1.065 421 T CA -0.835 61.269 62.100 0.007 0.000 1.105 421 T CB 0.580 69.454 68.868 0.010 0.000 0.979 421 T HN 0.500 nan 8.240 nan 0.000 0.544 422 I N -0.704 119.879 120.570 0.021 0.000 2.315 422 I HA -0.189 4.063 4.170 0.136 0.000 0.251 422 I C 1.761 177.845 176.117 -0.056 0.000 1.125 422 I CA 1.549 62.826 61.300 -0.039 0.000 1.392 422 I CB -1.813 36.131 38.000 -0.094 0.000 1.065 422 I HN 0.601 nan 8.210 nan 0.000 0.424 423 E N 2.083 122.270 120.200 -0.022 0.000 2.058 423 E HA -0.207 4.224 4.350 0.136 0.000 0.194 423 E C 1.866 178.473 176.600 0.012 0.000 0.997 423 E CA 2.004 58.402 56.400 -0.004 0.000 0.801 423 E CB -0.313 29.394 29.700 0.012 0.000 0.746 423 E HN 0.617 nan 8.360 nan 0.000 0.450 424 D N -0.286 120.116 120.400 0.003 0.000 2.144 424 D HA -0.105 4.617 4.640 0.136 0.000 0.200 424 D C 1.841 178.144 176.300 0.005 0.000 0.978 424 D CA 1.356 55.358 54.000 0.004 0.000 0.833 424 D CB -0.651 40.139 40.800 -0.017 0.000 0.961 424 D HN 0.155 nan 8.370 nan 0.000 0.470 425 T N 1.628 116.173 114.554 -0.015 0.000 2.643 425 T HA -0.057 4.375 4.350 0.136 0.000 0.264 425 T C 2.259 177.035 174.700 0.127 0.000 1.045 425 T CA 0.684 62.782 62.100 -0.002 0.000 1.155 425 T CB -0.353 68.495 68.868 -0.033 0.000 0.863 425 T HN 0.116 nan 8.240 nan 0.000 0.420 426 L N 0.680 121.937 121.223 0.057 0.000 2.093 426 L HA -0.056 4.366 4.340 0.136 0.000 0.208 426 L C 2.774 179.807 176.870 0.273 0.000 1.085 426 L CA 1.178 56.080 54.840 0.103 0.000 0.755 426 L CB -0.575 41.486 42.059 0.003 0.000 0.904 426 L HN 0.252 nan 8.230 nan 0.000 0.435 427 E N 1.562 121.876 120.200 0.189 0.000 2.038 427 E HA -0.253 4.179 4.350 0.136 0.000 0.195 427 E C 2.012 178.746 176.600 0.222 0.000 1.000 427 E CA 1.973 58.489 56.400 0.194 0.000 0.803 427 E CB -0.272 29.488 29.700 0.100 0.000 0.750 427 E HN 0.613 nan 8.360 nan 0.000 0.448 428 I N -2.732 117.941 120.570 0.172 0.000 2.617 428 I HA 0.190 4.442 4.170 0.136 0.000 0.256 428 I C 2.168 178.415 176.117 0.216 0.000 1.167 428 I CA 1.142 62.540 61.300 0.164 0.000 1.469 428 I CB -0.614 37.444 38.000 0.097 0.000 1.098 428 I HN 0.122 nan 8.210 nan 0.000 0.436 429 G N 1.119 110.067 108.800 0.246 0.000 2.440 429 G HA2 -0.267 3.775 3.960 0.136 0.000 0.218 429 G HA3 -0.267 3.775 3.960 0.136 0.000 0.218 429 G C 1.190 176.113 174.900 0.038 0.000 1.154 429 G CA 0.704 45.861 45.100 0.095 0.000 0.767 429 G HN 0.600 nan 8.290 nan 0.000 0.552 430 W N 0.404 121.756 121.300 0.088 0.000 2.425 430 W HA 0.120 4.837 4.660 0.095 0.000 0.277 430 W C 2.885 179.479 176.519 0.126 0.000 1.231 430 W CA 0.748 58.163 57.345 0.116 0.000 1.248 430 W CB 0.094 29.615 29.460 0.102 0.000 1.117 430 W HN 0.175 nan 8.180 nan 0.000 0.568 431 Q N 0.541 120.520 119.800 0.298 0.000 1.967 431 Q HA -0.183 4.239 4.340 0.136 0.000 0.202 431 Q C 2.234 178.359 176.000 0.209 0.000 0.985 431 Q CA 2.287 58.213 55.803 0.205 0.000 0.839 431 Q CB -1.075 27.751 28.738 0.146 0.000 0.906 431 Q HN 0.500 nan 8.270 nan 0.000 0.423 432 I N -2.203 118.494 120.570 0.211 0.000 2.657 432 I HA -0.192 4.060 4.170 0.136 0.000 0.261 432 I C 1.566 177.948 176.117 0.442 0.000 1.212 432 I CA 1.058 62.530 61.300 0.287 0.000 1.453 432 I CB -0.388 37.725 38.000 0.188 0.000 1.092 432 I HN 0.083 nan 8.210 nan 0.000 0.452 433 L N 1.478 122.874 121.223 0.288 0.000 2.179 433 L HA -0.100 4.322 4.340 0.136 0.000 0.208 433 L C 2.927 179.921 176.870 0.205 0.000 1.096 433 L CA 1.654 56.566 54.840 0.120 0.000 0.779 433 L CB -0.757 41.304 42.059 0.004 0.000 0.922 433 L HN 0.488 nan 8.230 nan 0.000 0.443 434 T N -4.221 110.509 114.554 0.293 0.000 2.929 434 T HA -0.276 4.155 4.350 0.136 0.000 0.271 434 T C 1.699 176.492 174.700 0.155 0.000 1.085 434 T CA 1.365 63.608 62.100 0.238 0.000 1.125 434 T CB -0.496 68.399 68.868 0.044 0.000 0.874 434 T HN 0.410 nan 8.240 nan 0.000 0.494 435 H N 0.363 119.474 119.070 0.069 0.000 2.457 435 H HA 0.305 4.952 4.556 0.151 0.000 0.294 435 H C 0.699 175.978 175.328 -0.080 0.000 1.064 435 H CA 0.440 56.504 56.048 0.026 0.000 1.330 435 H CB -0.332 29.482 29.762 0.086 0.000 1.395 435 H HN 0.328 nan 8.280 nan 0.000 0.541 436 L N 2.549 123.707 121.223 -0.110 0.000 2.417 436 L HA 0.175 4.597 4.340 0.136 0.000 0.268 436 L C -1.778 174.978 176.870 -0.190 0.000 1.158 436 L CA -2.002 52.636 54.840 -0.336 0.000 0.819 436 L CB 0.685 42.424 42.059 -0.532 0.000 1.112 436 L HN 0.210 nan 8.230 nan 0.000 0.458 437 P HA -0.037 nan 4.420 nan 0.000 0.263 437 P C 0.342 177.620 177.300 -0.036 0.000 1.276 437 P CA 0.256 63.313 63.100 -0.070 0.000 0.986 437 P CB 0.383 32.069 31.700 -0.024 0.000 1.105 438 E N 4.290 124.490 120.200 -0.000 0.000 2.049 438 E HA -0.255 4.177 4.350 0.136 0.000 0.198 438 E C 0.501 177.104 176.600 0.005 0.000 1.007 438 E CA 1.412 57.821 56.400 0.015 0.000 0.809 438 E CB -0.151 29.621 29.700 0.120 0.000 0.749 438 E HN 0.268 nan 8.360 nan 0.000 0.450 439 N N 0.513 119.223 118.700 0.017 0.000 2.523 439 N HA -0.079 4.742 4.740 0.136 0.000 0.208 439 N C 0.568 176.086 175.510 0.013 0.000 1.313 439 N CA 1.018 54.078 53.050 0.016 0.000 0.853 439 N CB 0.437 38.935 38.487 0.018 0.000 1.090 439 N HN 0.494 nan 8.380 nan 0.000 0.463 440 Q N -2.328 117.479 119.800 0.012 0.000 2.439 440 Q HA 0.181 4.603 4.340 0.136 0.000 0.193 440 Q C -0.412 175.600 176.000 0.020 0.000 0.724 440 Q CA -0.112 55.703 55.803 0.018 0.000 0.919 440 Q CB 0.620 29.375 28.738 0.029 0.000 1.289 440 Q HN 0.009 nan 8.270 nan 0.000 0.440 441 L N 1.885 123.123 121.223 0.025 0.000 2.264 441 L HA 0.745 5.167 4.340 0.136 0.000 0.289 441 L C 0.146 177.016 176.870 0.000 0.000 1.044 441 L CA 0.654 55.516 54.840 0.036 0.000 0.807 441 L CB 1.090 43.220 42.059 0.118 0.000 1.192 441 L HN 0.639 nan 8.230 nan 0.000 0.425 442 G N 3.740 112.542 108.800 0.002 0.000 2.485 442 G HA2 0.089 4.131 3.960 0.136 0.000 0.192 442 G HA3 0.089 4.131 3.960 0.136 0.000 0.192 442 G C 0.855 175.756 174.900 0.001 0.000 1.368 442 G CA 0.434 45.532 45.100 -0.004 0.000 0.685 442 G HN 0.731 nan 8.290 nan 0.000 0.608 443 R N 0.012 120.517 120.500 0.008 0.000 4.024 443 R HA -0.288 4.133 4.340 0.136 0.000 0.372 443 R C 1.214 177.532 176.300 0.030 0.000 1.192 443 R CA 2.417 58.524 56.100 0.012 0.000 1.183 443 R CB -2.490 27.813 30.300 0.005 0.000 1.672 443 R HN 0.942 nan 8.270 nan 0.000 0.571 444 I N -5.395 115.201 120.570 0.044 0.000 4.670 444 I HA 0.276 4.527 4.170 0.136 0.000 0.339 444 I C 0.772 176.969 176.117 0.134 0.000 1.310 444 I CA -0.159 61.204 61.300 0.104 0.000 1.288 444 I CB 0.188 38.239 38.000 0.086 0.000 1.427 444 I HN -0.076 nan 8.210 nan 0.000 0.494 445 D N 3.083 123.526 120.400 0.070 0.000 2.968 445 D HA -0.318 4.404 4.640 0.136 0.000 0.215 445 D C 0.261 176.580 176.300 0.032 0.000 1.086 445 D CA 2.291 56.322 54.000 0.051 0.000 0.891 445 D CB -1.280 39.531 40.800 0.017 0.000 1.019 445 D HN 0.606 nan 8.370 nan 0.000 0.494 446 N N 2.306 120.989 118.700 -0.027 0.000 2.355 446 N HA -0.067 4.754 4.740 0.136 0.000 0.282 446 N C 1.158 176.501 175.510 -0.280 0.000 1.374 446 N CA 0.707 53.685 53.050 -0.119 0.000 0.929 446 N CB 0.224 38.637 38.487 -0.122 0.000 1.278 446 N HN 0.380 nan 8.380 nan 0.000 0.491 447 K N 0.627 120.919 120.400 -0.181 0.000 3.483 447 K HA -0.372 4.030 4.320 0.136 0.000 0.288 447 K C -0.047 176.515 176.600 -0.063 0.000 0.894 447 K CA 1.731 57.901 56.287 -0.196 0.000 1.245 447 K CB -1.634 30.687 32.500 -0.298 0.000 1.368 447 K HN 0.544 nan 8.250 nan 0.000 0.477 448 Y N 0.531 120.935 120.300 0.173 0.000 2.365 448 Y HA 0.141 4.768 4.550 0.128 0.000 0.293 448 Y C 2.381 178.501 175.900 0.366 0.000 1.119 448 Y CA 0.318 58.620 58.100 0.338 0.000 1.203 448 Y CB 0.048 38.739 38.460 0.385 0.000 1.026 448 Y HN 0.006 nan 8.280 nan 0.000 0.549 449 I N 0.157 120.964 120.570 0.395 0.000 2.546 449 I HA -0.228 4.023 4.170 0.136 0.000 0.255 449 I C 1.990 178.193 176.117 0.145 0.000 1.163 449 I CA 1.296 62.774 61.300 0.295 0.000 1.457 449 I CB -0.409 37.680 38.000 0.148 0.000 1.092 449 I HN 0.263 nan 8.210 nan 0.000 0.434 450 Q N -0.210 119.635 119.800 0.075 0.000 2.297 450 Q HA -0.050 4.372 4.340 0.136 0.000 0.203 450 Q C 2.142 178.082 176.000 -0.100 0.000 0.931 450 Q CA 0.686 56.486 55.803 -0.005 0.000 0.885 450 Q CB -0.187 28.539 28.738 -0.020 0.000 0.991 450 Q HN 0.482 nan 8.270 nan 0.000 0.498 451 K N -0.258 120.064 120.400 -0.130 0.000 2.137 451 K HA -0.009 4.393 4.320 0.136 0.000 0.202 451 K C 0.124 176.355 176.600 -0.615 0.000 1.052 451 K CA 0.550 56.627 56.287 -0.350 0.000 0.961 451 K CB 0.328 32.618 32.500 -0.350 0.000 0.741 451 K HN -0.011 nan 8.250 nan 0.000 0.452 452 Y N -0.777 119.321 120.300 -0.337 0.000 2.679 452 Y HA 0.307 4.932 4.550 0.126 0.000 0.331 452 Y C -0.288 175.261 175.900 -0.585 0.000 1.183 452 Y CA -0.620 57.056 58.100 -0.706 0.000 1.290 452 Y CB 0.445 38.068 38.460 -1.395 0.000 1.489 452 Y HN 0.152 nan 8.280 nan 0.000 0.583 453 H N -0.731 117.946 119.070 -0.656 0.000 4.495 453 H HA -0.129 4.435 4.556 0.014 0.000 0.273 453 H C -2.297 172.986 175.328 -0.076 0.000 0.601 453 H CA -0.476 55.489 56.048 -0.138 0.000 0.743 453 H CB -0.322 29.514 29.762 0.124 0.000 1.073 453 H HN 0.355 nan 8.280 nan 0.000 0.311 454 P HA -0.246 nan 4.420 nan 0.000 0.222 454 P C -0.100 177.200 177.300 -0.001 0.000 1.159 454 P CA 2.598 65.643 63.100 -0.092 0.000 0.920 454 P CB -0.365 31.253 31.700 -0.137 0.000 0.793 455 A N -0.426 122.422 122.820 0.047 0.000 2.589 455 A HA -0.196 4.206 4.320 0.136 0.000 0.259 455 A C 1.338 178.937 177.584 0.026 0.000 1.000 455 A CA 1.022 53.106 52.037 0.079 0.000 0.847 455 A CB -0.723 18.355 19.000 0.129 0.000 0.885 455 A HN 0.335 nan 8.150 nan 0.000 0.508 456 H N 2.038 121.105 119.070 -0.006 0.000 2.373 456 H HA 0.195 4.831 4.556 0.134 0.000 0.290 456 H C 1.093 176.408 175.328 -0.021 0.000 0.989 456 H CA 0.941 56.974 56.048 -0.025 0.000 1.250 456 H CB 0.412 30.156 29.762 -0.030 0.000 1.477 456 H HN 0.748 nan 8.280 nan 0.000 0.551 457 R N 0.000 120.589 120.500 0.148 0.000 2.786 457 R HA 0.000 4.422 4.340 0.136 0.000 0.208 457 R CA 0.000 56.149 56.100 0.082 0.000 0.921 457 R CB 0.000 30.340 30.300 0.066 0.000 0.687 457 R HN 0.000 nan 8.270 nan 0.000 0.535