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 1tkk_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKIIRIETSR IAVPLTKPFK TALRTVYTAE SVIVRITYDS GAVGWGEAPP DATA SEQUENCE TLVITGDSMD SIESAIHHVL KPALLGKSLA GYEAILHDIQ HLLTGNMSAK DATA SEQUENCE AAVEMALYDG WAQMCGLPLY QMLGGYRDTL ETDYTVSVNS PEEMAADAEN DATA SEQUENCE YLKQGFQTLK IKVGKDDIAT DIARIQEIRK RVGSAVKLRL DANQGWRPKE DATA SEQUENCE AVTAIRKMED AGLGIELVEQ PVHKDDLAGL KKVTDATDTP IMADESVFTP DATA SEQUENCE RQAFEVLQTR SADLINIKLM KAGGISGAEK INAMAEACGV ECMVGSMIET DATA SEQUENCE KLGITAAAHF AASKRNITRF DFDAPLMLKT DVFNGGITYS GSTISMPGKP DATA SEQUENCE GLGIIGAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.076 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.540 32.600 -0.099 0.000 1.302 2 K N 1.719 122.212 120.400 0.155 0.000 2.378 2 K HA 0.779 5.099 4.320 0.000 0.000 0.252 2 K C -1.656 175.106 176.600 0.269 0.000 0.931 2 K CA -0.724 55.673 56.287 0.183 0.000 0.794 2 K CB 1.843 34.402 32.500 0.098 0.000 1.181 2 K HN 0.626 nan 8.250 nan 0.000 0.425 3 I N 5.738 126.432 120.570 0.208 0.000 2.618 3 I HA -0.036 4.134 4.170 0.000 0.000 0.284 3 I C 1.057 177.141 176.117 -0.055 0.000 1.146 3 I CA 0.318 61.601 61.300 -0.028 0.000 1.425 3 I CB 0.385 38.354 38.000 -0.051 0.000 1.383 3 I HN 0.638 nan 8.210 nan 0.000 0.562 4 I N 2.631 123.127 120.570 -0.124 0.000 4.557 4 I HA 0.411 4.581 4.170 0.000 0.000 0.333 4 I C 0.359 176.417 176.117 -0.098 0.000 1.332 4 I CA -0.066 61.188 61.300 -0.077 0.000 1.240 4 I CB 0.285 38.264 38.000 -0.035 0.000 1.312 4 I HN 0.459 nan 8.210 nan 0.000 0.457 5 R N 1.305 121.710 120.500 -0.157 0.000 2.604 5 R HA 0.726 5.066 4.340 0.000 0.000 0.270 5 R C -2.049 174.141 176.300 -0.183 0.000 1.052 5 R CA -0.617 55.401 56.100 -0.137 0.000 0.902 5 R CB 2.146 32.377 30.300 -0.114 0.000 1.233 5 R HN 0.197 nan 8.270 nan 0.000 0.455 6 I N 3.119 123.610 120.570 -0.131 0.000 2.439 6 I HA 0.345 4.515 4.170 0.000 0.000 0.285 6 I C -0.653 175.421 176.117 -0.073 0.000 1.021 6 I CA -0.575 60.638 61.300 -0.145 0.000 1.091 6 I CB 2.155 40.063 38.000 -0.153 0.000 1.242 6 I HN 0.537 nan 8.210 nan 0.000 0.439 7 E N 3.764 123.913 120.200 -0.086 0.000 2.277 7 E HA 0.652 5.002 4.350 0.000 0.000 0.266 7 E C -0.814 175.780 176.600 -0.010 0.000 0.901 7 E CA -0.823 55.579 56.400 0.004 0.000 0.782 7 E CB 2.609 32.288 29.700 -0.034 0.000 1.228 7 E HN 0.612 nan 8.360 nan 0.000 0.424 8 T N -1.504 113.105 114.554 0.091 0.000 2.916 8 T HA 0.773 5.123 4.350 0.000 0.000 0.292 8 T C -0.398 174.355 174.700 0.088 0.000 1.055 8 T CA -0.874 61.273 62.100 0.079 0.000 1.009 8 T CB 1.546 70.478 68.868 0.107 0.000 1.118 8 T HN 0.497 nan 8.240 nan 0.000 0.497 9 S N 0.510 116.262 115.700 0.086 0.000 2.615 9 S HA 0.737 5.207 4.470 0.000 0.000 0.269 9 S C -1.300 173.351 174.600 0.085 0.000 1.161 9 S CA -1.348 56.900 58.200 0.080 0.000 0.817 9 S CB 1.598 64.846 63.200 0.079 0.000 1.131 9 S HN 0.904 nan 8.310 nan 0.000 0.467 10 R N 0.099 120.639 120.500 0.066 0.000 2.664 10 R HA 0.789 5.129 4.340 0.000 0.000 0.286 10 R C -0.841 175.488 176.300 0.048 0.000 0.967 10 R CA -0.816 55.320 56.100 0.061 0.000 0.933 10 R CB 1.454 31.783 30.300 0.048 0.000 1.146 10 R HN 0.761 nan 8.270 nan 0.000 0.468 11 I N -1.782 118.817 120.570 0.049 0.000 2.785 11 I HA 0.836 5.006 4.170 0.000 0.000 0.302 11 I C -1.115 175.018 176.117 0.027 0.000 1.069 11 I CA -0.815 60.499 61.300 0.023 0.000 1.045 11 I CB 2.580 40.584 38.000 0.006 0.000 1.236 11 I HN 0.607 nan 8.210 nan 0.000 0.429 12 A N 4.337 127.165 122.820 0.014 0.000 2.476 12 A HA 0.764 5.084 4.320 0.000 0.000 0.280 12 A C -1.461 176.131 177.584 0.013 0.000 1.081 12 A CA -0.519 51.531 52.037 0.021 0.000 0.753 12 A CB 1.270 20.285 19.000 0.024 0.000 1.248 12 A HN 0.707 nan 8.150 nan 0.000 0.424 13 V N 4.852 124.777 119.914 0.017 0.000 2.409 13 V HA 0.444 4.564 4.120 0.000 0.000 0.290 13 V C -2.347 173.763 176.094 0.026 0.000 1.017 13 V CA -1.678 60.629 62.300 0.012 0.000 0.841 13 V CB 1.752 33.576 31.823 0.002 0.000 1.003 13 V HN 0.803 nan 8.190 nan 0.000 0.426 14 P HA 0.124 nan 4.420 nan 0.000 0.267 14 P C -0.652 176.679 177.300 0.051 0.000 1.200 14 P CA -0.242 62.891 63.100 0.055 0.000 0.772 14 P CB 0.819 32.551 31.700 0.053 0.000 0.855 15 L N 2.331 123.597 121.223 0.070 0.000 2.395 15 L HA 0.160 4.500 4.340 0.000 0.000 0.269 15 L C 2.054 178.971 176.870 0.078 0.000 1.133 15 L CA 0.686 55.565 54.840 0.065 0.000 0.812 15 L CB -0.653 41.449 42.059 0.072 0.000 1.125 15 L HN 0.388 nan 8.230 nan 0.000 0.452 16 T N 0.372 114.968 114.554 0.070 0.000 2.652 16 T HA -0.104 4.246 4.350 0.000 0.000 0.267 16 T C 0.770 175.524 174.700 0.090 0.000 1.039 16 T CA 1.395 63.539 62.100 0.073 0.000 1.153 16 T CB -0.054 68.856 68.868 0.071 0.000 0.863 16 T HN 0.322 nan 8.240 nan 0.000 0.428 17 K N 1.122 121.586 120.400 0.106 0.000 2.318 17 K HA 0.396 4.716 4.320 0.000 0.000 0.249 17 K C -2.937 173.729 176.600 0.110 0.000 0.942 17 K CA -2.508 53.846 56.287 0.111 0.000 0.808 17 K CB 1.939 34.514 32.500 0.124 0.000 1.189 17 K HN -0.062 nan 8.250 nan 0.000 0.428 18 P HA 0.004 nan 4.420 nan 0.000 0.271 18 P C -0.936 176.378 177.300 0.022 0.000 1.220 18 P CA -0.133 62.953 63.100 -0.022 0.000 0.768 18 P CB 0.201 31.797 31.700 -0.173 0.000 0.848 19 F N 4.389 124.269 119.950 -0.116 0.000 2.438 19 F HA 0.310 4.837 4.527 0.000 0.000 0.356 19 F C 0.183 175.914 175.800 -0.115 0.000 1.099 19 F CA 0.002 57.952 58.000 -0.083 0.000 1.185 19 F CB 0.617 39.571 39.000 -0.077 0.000 1.115 19 F HN 0.138 nan 8.300 nan 0.000 0.526 20 K N 5.073 125.068 120.400 -0.676 0.000 2.507 20 K HA 0.392 4.712 4.320 0.000 0.000 0.252 20 K C -0.599 175.644 176.600 -0.594 0.000 0.943 20 K CA -0.792 55.202 56.287 -0.488 0.000 0.808 20 K CB 1.917 34.260 32.500 -0.261 0.000 1.142 20 K HN 0.728 nan 8.250 nan 0.000 0.426 21 T N -1.952 112.327 114.554 -0.459 0.000 2.883 21 T HA 0.502 4.852 4.350 0.000 0.000 0.284 21 T C 1.114 175.707 174.700 -0.179 0.000 1.041 21 T CA -0.529 61.381 62.100 -0.318 0.000 1.007 21 T CB 1.653 70.369 68.868 -0.253 0.000 1.220 21 T HN 0.392 nan 8.240 nan 0.000 0.552 22 A N -0.096 122.638 122.820 -0.145 0.000 2.067 22 A HA 0.174 4.494 4.320 0.000 0.000 0.219 22 A C 2.130 179.672 177.584 -0.071 0.000 1.158 22 A CA 0.980 52.956 52.037 -0.102 0.000 0.661 22 A CB -1.037 17.890 19.000 -0.121 0.000 0.801 22 A HN 0.764 nan 8.150 nan 0.000 0.452 23 L N -1.414 119.768 121.223 -0.069 0.000 2.249 23 L HA 0.144 4.484 4.340 0.000 0.000 0.207 23 L C 1.274 178.132 176.870 -0.021 0.000 1.090 23 L CA 0.632 55.451 54.840 -0.035 0.000 0.802 23 L CB -0.068 41.978 42.059 -0.021 0.000 0.947 23 L HN 0.601 nan 8.230 nan 0.000 0.453 24 R N -1.628 118.850 120.500 -0.037 0.000 2.712 24 R HA 0.445 4.785 4.340 0.000 0.000 0.272 24 R C -1.541 174.718 176.300 -0.067 0.000 1.032 24 R CA -0.659 55.428 56.100 -0.021 0.000 0.874 24 R CB 1.438 31.753 30.300 0.024 0.000 1.256 24 R HN -0.325 nan 8.270 nan 0.000 0.468 25 T N 1.041 115.553 114.554 -0.070 0.000 2.887 25 T HA 0.564 4.914 4.350 0.000 0.000 0.288 25 T C -1.176 173.426 174.700 -0.164 0.000 1.021 25 T CA -0.581 61.419 62.100 -0.168 0.000 1.000 25 T CB 1.823 70.537 68.868 -0.257 0.000 1.034 25 T HN 0.342 nan 8.240 nan 0.000 0.467 26 V N 3.292 123.089 119.914 -0.195 0.000 2.482 26 V HA 0.312 4.432 4.120 0.000 0.000 0.295 26 V C -0.665 175.303 176.094 -0.210 0.000 1.026 26 V CA -0.654 61.589 62.300 -0.095 0.000 0.856 26 V CB 1.327 33.196 31.823 0.075 0.000 1.001 26 V HN 0.965 nan 8.190 nan 0.000 0.424 27 Y N 1.907 122.251 120.300 0.073 0.000 2.436 27 Y HA 0.206 4.756 4.550 0.000 0.000 0.288 27 Y C 1.494 177.422 175.900 0.048 0.000 1.112 27 Y CA 0.747 58.883 58.100 0.059 0.000 1.220 27 Y CB 0.723 39.209 38.460 0.044 0.000 1.073 27 Y HN 0.605 nan 8.280 nan 0.000 0.552 28 T N -0.001 114.662 114.554 0.181 0.000 2.928 28 T HA 0.715 5.065 4.350 0.000 0.000 0.296 28 T C -0.933 173.808 174.700 0.068 0.000 1.000 28 T CA -0.928 61.237 62.100 0.109 0.000 0.989 28 T CB 1.039 69.967 68.868 0.101 0.000 1.005 28 T HN 0.163 nan 8.240 nan 0.000 0.442 29 A N 4.486 127.329 122.820 0.039 0.000 2.438 29 A HA 0.499 4.819 4.320 0.000 0.000 0.280 29 A C 0.386 177.989 177.584 0.032 0.000 1.160 29 A CA -0.243 51.806 52.037 0.020 0.000 0.821 29 A CB -0.111 18.888 19.000 -0.001 0.000 1.101 29 A HN 0.871 nan 8.150 nan 0.000 0.515 30 E N 1.267 121.489 120.200 0.036 0.000 2.214 30 E HA 0.616 4.966 4.350 0.000 0.000 0.274 30 E C -0.848 175.779 176.600 0.045 0.000 0.977 30 E CA -0.465 55.960 56.400 0.042 0.000 0.827 30 E CB 1.745 31.472 29.700 0.045 0.000 1.130 30 E HN 0.483 nan 8.360 nan 0.000 0.394 31 S N 0.899 116.633 115.700 0.057 0.000 2.548 31 S HA 0.222 4.692 4.470 0.000 0.000 0.278 31 S C -1.078 173.572 174.600 0.083 0.000 1.150 31 S CA -0.671 57.571 58.200 0.071 0.000 0.907 31 S CB 1.437 64.693 63.200 0.092 0.000 1.108 31 S HN 0.239 nan 8.310 nan 0.000 0.459 32 V N 4.831 124.791 119.914 0.077 0.000 2.498 32 V HA 0.510 4.630 4.120 0.000 0.000 0.279 32 V C -0.220 175.939 176.094 0.107 0.000 1.048 32 V CA -0.214 62.134 62.300 0.080 0.000 0.967 32 V CB 1.006 32.863 31.823 0.055 0.000 0.988 32 V HN 0.730 nan 8.190 nan 0.000 0.473 33 I N 4.805 125.457 120.570 0.136 0.000 2.406 33 I HA 0.447 4.617 4.170 0.000 0.000 0.290 33 I C -0.501 175.690 176.117 0.125 0.000 0.999 33 I CA -0.509 60.910 61.300 0.198 0.000 1.124 33 I CB 2.066 40.279 38.000 0.355 0.000 1.289 33 I HN 0.293 nan 8.210 nan 0.000 0.441 34 V N 6.982 126.946 119.914 0.084 0.000 2.483 34 V HA 0.519 4.639 4.120 0.000 0.000 0.295 34 V C -0.091 175.938 176.094 -0.108 0.000 1.035 34 V CA -0.638 61.648 62.300 -0.024 0.000 0.896 34 V CB 1.843 33.639 31.823 -0.045 0.000 0.986 34 V HN 0.621 nan 8.190 nan 0.000 0.447 35 R N 4.431 124.789 120.500 -0.236 0.000 2.476 35 R HA 0.613 4.953 4.340 0.000 0.000 0.305 35 R C -1.194 174.890 176.300 -0.360 0.000 0.965 35 R CA -0.529 55.290 56.100 -0.468 0.000 0.867 35 R CB 1.949 31.889 30.300 -0.600 0.000 1.176 35 R HN 0.610 nan 8.270 nan 0.000 0.447 36 I N 2.647 122.992 120.570 -0.375 0.000 2.321 36 I HA 0.211 4.381 4.170 0.000 0.000 0.291 36 I C 0.086 175.897 176.117 -0.510 0.000 0.998 36 I CA -0.295 60.739 61.300 -0.443 0.000 1.227 36 I CB 1.937 39.646 38.000 -0.484 0.000 1.368 36 I HN 0.438 nan 8.210 nan 0.000 0.466 37 T N 5.551 119.843 114.554 -0.438 0.000 2.837 37 T HA 0.476 4.826 4.350 0.000 0.000 0.285 37 T C -0.565 173.897 174.700 -0.398 0.000 0.984 37 T CA -0.159 61.759 62.100 -0.302 0.000 1.049 37 T CB 0.697 69.465 68.868 -0.166 0.000 0.947 37 T HN 0.186 nan 8.240 nan 0.000 0.472 38 Y N 0.931 121.204 120.300 -0.045 0.000 2.596 38 Y HA 0.264 4.814 4.550 -0.000 0.000 0.326 38 Y C 1.739 177.628 175.900 -0.018 0.000 1.167 38 Y CA -1.089 56.996 58.100 -0.026 0.000 1.246 38 Y CB 0.719 39.169 38.460 -0.017 0.000 1.347 38 Y HN 0.655 nan 8.280 nan 0.000 0.515 39 D N -1.281 119.221 120.400 0.170 0.000 2.264 39 D HA -0.160 4.480 4.640 0.000 0.000 0.208 39 D C 1.453 177.793 176.300 0.068 0.000 0.966 39 D CA 1.442 55.492 54.000 0.084 0.000 0.864 39 D CB -0.648 40.192 40.800 0.067 0.000 0.933 39 D HN 0.398 nan 8.370 nan 0.000 0.499 40 S N -1.606 114.143 115.700 0.082 0.000 2.607 40 S HA 0.306 4.776 4.470 0.000 0.000 0.224 40 S C 1.910 176.542 174.600 0.052 0.000 0.969 40 S CA 0.451 58.681 58.200 0.050 0.000 0.927 40 S CB -0.390 62.826 63.200 0.028 0.000 0.772 40 S HN 0.604 nan 8.310 nan 0.000 0.533 41 G N 1.043 109.882 108.800 0.065 0.000 2.284 41 G HA2 -0.216 3.744 3.960 0.000 0.000 0.247 41 G HA3 -0.216 3.744 3.960 0.000 0.000 0.247 41 G C 0.423 175.368 174.900 0.075 0.000 1.012 41 G CA -0.018 45.115 45.100 0.054 0.000 0.618 41 G HN 1.426 nan 8.290 nan 0.000 0.521 42 A N -0.185 122.696 122.820 0.102 0.000 2.520 42 A HA 0.538 4.858 4.320 0.000 0.000 0.235 42 A C 0.390 178.092 177.584 0.196 0.000 1.065 42 A CA 1.061 53.175 52.037 0.128 0.000 0.764 42 A CB 0.677 19.729 19.000 0.086 0.000 1.002 42 A HN 1.280 nan 8.150 nan 0.000 0.502 43 V N 1.880 121.888 119.914 0.156 0.000 2.487 43 V HA 0.606 4.726 4.120 0.000 0.000 0.298 43 V C 0.781 176.916 176.094 0.067 0.000 1.028 43 V CA -0.018 62.304 62.300 0.036 0.000 0.860 43 V CB 1.708 33.468 31.823 -0.106 0.000 0.991 43 V HN 1.225 nan 8.190 nan 0.000 0.427 44 G N 3.054 111.889 108.800 0.058 0.000 2.367 44 G HA2 0.566 4.526 3.960 0.000 0.000 0.314 44 G HA3 0.566 4.526 3.960 0.000 0.000 0.314 44 G C -1.505 173.311 174.900 -0.140 0.000 1.130 44 G CA -0.349 44.825 45.100 0.123 0.000 0.864 44 G HN 0.577 nan 8.290 nan 0.000 0.486 45 W N 0.246 121.560 121.300 0.024 0.000 2.639 45 W HA 0.711 5.371 4.660 -0.000 0.000 0.347 45 W C 0.386 176.873 176.519 -0.054 0.000 1.067 45 W CA -0.262 57.064 57.345 -0.031 0.000 1.218 45 W CB 2.808 32.210 29.460 -0.097 0.000 1.393 45 W HN 0.840 nan 8.180 nan 0.000 0.557 46 G N 0.719 109.632 108.800 0.188 0.000 2.677 46 G HA2 0.595 4.555 3.960 0.000 0.000 0.291 46 G HA3 0.595 4.555 3.960 0.000 0.000 0.291 46 G C -2.105 172.843 174.900 0.080 0.000 1.435 46 G CA -0.642 44.509 45.100 0.085 0.000 0.826 46 G HN 0.373 nan 8.290 nan 0.000 0.491 47 E N -0.978 119.247 120.200 0.042 0.000 2.372 47 E HA 0.630 4.980 4.350 0.000 0.000 0.279 47 E C -1.521 175.100 176.600 0.034 0.000 0.946 47 E CA -0.972 55.459 56.400 0.052 0.000 0.769 47 E CB 2.383 32.103 29.700 0.033 0.000 1.230 47 E HN 1.158 nan 8.360 nan 0.000 0.442 48 A N 4.049 126.894 122.820 0.042 0.000 2.480 48 A HA 0.552 4.872 4.320 0.000 0.000 0.289 48 A C -2.902 174.704 177.584 0.037 0.000 1.044 48 A CA -1.145 50.911 52.037 0.031 0.000 0.761 48 A CB 1.671 20.686 19.000 0.024 0.000 1.289 48 A HN 0.328 nan 8.150 nan 0.000 0.401 49 P HA 0.499 nan 4.420 nan 0.000 0.281 49 P C -2.912 174.407 177.300 0.032 0.000 1.264 49 P CA -1.807 61.312 63.100 0.030 0.000 0.824 49 P CB 0.655 32.364 31.700 0.015 0.000 1.092 50 P HA 0.132 nan 4.420 nan 0.000 0.276 50 P C -0.499 176.825 177.300 0.040 0.000 1.230 50 P CA 0.189 63.313 63.100 0.040 0.000 0.776 50 P CB 0.064 31.790 31.700 0.042 0.000 0.888 51 T N 0.150 114.732 114.554 0.046 0.000 3.209 51 T HA 0.297 4.647 4.350 0.000 0.000 0.366 51 T C 0.892 175.626 174.700 0.058 0.000 1.293 51 T CA -0.528 61.603 62.100 0.051 0.000 1.417 51 T CB -0.480 68.419 68.868 0.053 0.000 1.013 51 T HN 0.019 nan 8.240 nan 0.000 0.572 52 L N 1.982 123.235 121.223 0.050 0.000 2.201 52 L HA 0.007 4.347 4.340 0.000 0.000 0.212 52 L C 2.540 179.436 176.870 0.044 0.000 1.105 52 L CA 1.106 55.973 54.840 0.045 0.000 0.775 52 L CB -0.106 41.977 42.059 0.040 0.000 0.913 52 L HN 0.705 nan 8.230 nan 0.000 0.440 53 V N -4.616 115.326 119.914 0.046 0.000 3.649 53 V HA 0.151 4.271 4.120 0.000 0.000 0.275 53 V C 1.561 177.688 176.094 0.054 0.000 1.281 53 V CA 0.632 62.957 62.300 0.041 0.000 1.143 53 V CB -0.211 31.631 31.823 0.032 0.000 0.892 53 V HN 0.302 nan 8.190 nan 0.000 0.441 54 I N 1.211 121.831 120.570 0.084 0.000 3.345 54 I HA 0.052 4.222 4.170 0.000 0.000 0.258 54 I C 2.447 178.709 176.117 0.241 0.000 1.134 54 I CA 1.309 62.699 61.300 0.149 0.000 1.457 54 I CB -0.030 38.041 38.000 0.118 0.000 1.425 54 I HN 0.358 nan 8.210 nan 0.000 0.461 55 T N -2.380 112.291 114.554 0.195 0.000 3.023 55 T HA 0.311 4.661 4.350 0.000 0.000 0.249 55 T C 1.631 176.380 174.700 0.082 0.000 1.050 55 T CA 0.657 62.880 62.100 0.205 0.000 1.088 55 T CB 0.760 69.747 68.868 0.198 0.000 0.946 55 T HN 0.507 nan 8.240 nan 0.000 0.480 56 G N 1.698 110.535 108.800 0.062 0.000 2.176 56 G HA2 -0.185 3.775 3.960 0.000 0.000 0.253 56 G HA3 -0.185 3.775 3.960 0.000 0.000 0.253 56 G C -0.395 174.527 174.900 0.037 0.000 0.979 56 G CA 0.035 45.157 45.100 0.036 0.000 0.641 56 G HN 0.599 nan 8.290 nan 0.000 0.530 57 D N 1.468 121.897 120.400 0.048 0.000 2.312 57 D HA 0.494 5.134 4.640 0.000 0.000 0.252 57 D C 0.899 177.224 176.300 0.042 0.000 1.150 57 D CA 0.863 54.888 54.000 0.043 0.000 0.870 57 D CB 1.547 42.375 40.800 0.047 0.000 1.153 57 D HN 0.544 nan 8.370 nan 0.000 0.457 58 S N 1.516 117.240 115.700 0.039 0.000 2.722 58 S HA 0.323 4.793 4.470 0.000 0.000 0.292 58 S C 1.405 176.030 174.600 0.041 0.000 1.135 58 S CA -0.834 57.389 58.200 0.040 0.000 1.003 58 S CB 1.691 64.913 63.200 0.037 0.000 1.067 58 S HN 0.349 nan 8.310 nan 0.000 0.546 59 M N 0.717 120.342 119.600 0.043 0.000 2.159 59 M HA -0.108 4.372 4.480 0.000 0.000 0.263 59 M C 1.031 177.360 176.300 0.049 0.000 1.063 59 M CA 1.533 56.860 55.300 0.045 0.000 1.110 59 M CB -0.987 31.640 32.600 0.046 0.000 1.374 59 M HN 0.694 nan 8.290 nan 0.000 0.411 60 D N 0.556 120.985 120.400 0.048 0.000 2.117 60 D HA -0.116 4.524 4.640 0.000 0.000 0.197 60 D C 2.174 178.511 176.300 0.062 0.000 0.987 60 D CA 1.928 55.961 54.000 0.055 0.000 0.829 60 D CB -0.265 40.565 40.800 0.048 0.000 0.961 60 D HN 0.378 nan 8.370 nan 0.000 0.460 61 S N 0.017 115.748 115.700 0.051 0.000 2.383 61 S HA -0.109 4.361 4.470 0.000 0.000 0.227 61 S C 2.226 176.856 174.600 0.049 0.000 1.026 61 S CA 0.572 58.802 58.200 0.050 0.000 0.981 61 S CB -0.583 62.640 63.200 0.038 0.000 0.818 61 S HN 0.237 nan 8.310 nan 0.000 0.472 62 I N 1.711 122.306 120.570 0.042 0.000 2.163 62 I HA -0.126 4.044 4.170 0.000 0.000 0.240 62 I C 3.041 179.171 176.117 0.021 0.000 1.081 62 I CA 1.694 63.010 61.300 0.028 0.000 1.353 62 I CB -0.348 37.667 38.000 0.026 0.000 1.054 62 I HN 0.367 nan 8.210 nan 0.000 0.407 63 E N -0.044 120.184 120.200 0.046 0.000 2.106 63 E HA -0.201 4.149 4.350 0.000 0.000 0.192 63 E C 2.282 178.949 176.600 0.110 0.000 0.984 63 E CA 1.284 57.728 56.400 0.072 0.000 0.806 63 E CB -0.004 29.767 29.700 0.118 0.000 0.750 63 E HN 0.321 nan 8.360 nan 0.000 0.458 64 S N 0.418 116.191 115.700 0.122 0.000 2.343 64 S HA -0.206 4.264 4.470 0.000 0.000 0.219 64 S C 2.142 176.834 174.600 0.153 0.000 1.033 64 S CA 1.379 59.700 58.200 0.202 0.000 1.014 64 S CB -0.216 63.120 63.200 0.228 0.000 0.915 64 S HN 0.346 nan 8.310 nan 0.000 0.435 65 A N 1.536 124.409 122.820 0.089 0.000 1.903 65 A HA -0.127 4.193 4.320 0.000 0.000 0.219 65 A C 2.173 179.756 177.584 -0.002 0.000 1.191 65 A CA 1.947 54.014 52.037 0.050 0.000 0.638 65 A CB -1.001 18.013 19.000 0.023 0.000 0.823 65 A HN 0.650 nan 8.150 nan 0.000 0.451 66 I N -1.596 118.927 120.570 -0.077 0.000 2.179 66 I HA -0.239 3.931 4.170 0.000 0.000 0.242 66 I C 2.557 178.522 176.117 -0.253 0.000 1.088 66 I CA 1.429 62.613 61.300 -0.193 0.000 1.357 66 I CB -0.538 37.281 38.000 -0.301 0.000 1.051 66 I HN 0.423 nan 8.210 nan 0.000 0.409 67 H N -0.489 118.513 119.070 -0.114 0.000 2.372 67 H HA -0.055 4.501 4.556 0.000 0.000 0.301 67 H C 2.271 177.477 175.328 -0.203 0.000 1.065 67 H CA 1.275 57.200 56.048 -0.205 0.000 1.364 67 H CB -0.202 29.361 29.762 -0.332 0.000 1.406 67 H HN 0.409 nan 8.280 nan 0.000 0.521 68 H N -0.334 118.796 119.070 0.099 0.000 2.384 68 H HA 0.024 4.580 4.556 0.000 0.000 0.300 68 H C 2.326 177.668 175.328 0.024 0.000 1.057 68 H CA 1.017 57.098 56.048 0.054 0.000 1.370 68 H CB 0.283 30.070 29.762 0.042 0.000 1.417 68 H HN 0.093 nan 8.280 nan 0.000 0.527 69 V N 0.417 120.402 119.914 0.119 0.000 2.599 69 V HA -0.047 4.073 4.120 0.000 0.000 0.237 69 V C 2.657 178.763 176.094 0.020 0.000 1.081 69 V CA 0.514 62.849 62.300 0.059 0.000 1.107 69 V CB -0.345 31.505 31.823 0.044 0.000 0.808 69 V HN 0.123 nan 8.190 nan 0.000 0.486 70 L N 0.123 121.343 121.223 -0.005 0.000 2.072 70 L HA -0.083 4.257 4.340 0.000 0.000 0.205 70 L C 2.544 179.394 176.870 -0.033 0.000 1.079 70 L CA 1.596 56.421 54.840 -0.025 0.000 0.752 70 L CB -0.515 41.517 42.059 -0.043 0.000 0.906 70 L HN 0.304 nan 8.230 nan 0.000 0.436 71 K N 0.407 120.780 120.400 -0.046 0.000 2.002 71 K HA -0.151 4.169 4.320 0.000 0.000 0.209 71 K C -0.489 176.101 176.600 -0.016 0.000 1.048 71 K CA 1.558 57.819 56.287 -0.044 0.000 0.930 71 K CB -0.758 31.720 32.500 -0.037 0.000 0.714 71 K HN 0.168 nan 8.250 nan 0.000 0.438 72 P HA -0.128 nan 4.420 nan 0.000 0.218 72 P C 0.738 178.041 177.300 0.004 0.000 1.149 72 P CA 1.662 64.768 63.100 0.009 0.000 0.817 72 P CB -0.029 31.686 31.700 0.025 0.000 0.785 73 A N -0.692 122.129 122.820 0.002 0.000 2.119 73 A HA 0.031 4.351 4.320 0.000 0.000 0.216 73 A C 2.206 179.789 177.584 -0.000 0.000 1.152 73 A CA 0.766 52.804 52.037 0.002 0.000 0.708 73 A CB -1.016 17.984 19.000 0.001 0.000 0.805 73 A HN 0.111 nan 8.150 nan 0.000 0.460 74 L N -0.686 120.532 121.223 -0.009 0.000 2.463 74 L HA 0.214 4.554 4.340 0.000 0.000 0.219 74 L C 0.239 177.101 176.870 -0.013 0.000 1.088 74 L CA 0.049 54.883 54.840 -0.010 0.000 0.849 74 L CB -0.426 41.619 42.059 -0.025 0.000 1.012 74 L HN 0.252 nan 8.230 nan 0.000 0.468 75 L N 0.837 122.048 121.223 -0.020 0.000 2.513 75 L HA 0.123 4.463 4.340 0.000 0.000 0.272 75 L C 1.321 178.188 176.870 -0.006 0.000 1.187 75 L CA 0.825 55.651 54.840 -0.023 0.000 0.895 75 L CB 0.270 42.316 42.059 -0.022 0.000 1.147 75 L HN 0.404 nan 8.230 nan 0.000 0.483 76 G N 1.798 110.599 108.800 0.000 0.000 2.213 76 G HA2 -0.210 3.751 3.960 0.000 0.000 0.236 76 G HA3 -0.210 3.751 3.960 0.000 0.000 0.236 76 G C 0.344 175.262 174.900 0.029 0.000 0.991 76 G CA -0.456 44.652 45.100 0.014 0.000 0.629 76 G HN 0.455 nan 8.290 nan 0.000 0.517 77 K N 1.027 121.447 120.400 0.033 0.000 2.202 77 K HA 0.623 4.943 4.320 0.000 0.000 0.264 77 K C 0.141 176.787 176.600 0.075 0.000 1.010 77 K CA -0.129 56.186 56.287 0.046 0.000 0.940 77 K CB 1.322 33.846 32.500 0.041 0.000 0.983 77 K HN 0.142 nan 8.250 nan 0.000 0.475 78 S N 1.274 117.019 115.700 0.075 0.000 2.565 78 S HA 0.305 4.775 4.470 0.000 0.000 0.290 78 S C 1.488 176.161 174.600 0.121 0.000 1.150 78 S CA -0.683 57.575 58.200 0.096 0.000 1.058 78 S CB 0.696 63.940 63.200 0.073 0.000 1.032 78 S HN 0.427 nan 8.310 nan 0.000 0.510 79 L N 1.946 123.254 121.223 0.140 0.000 2.549 79 L HA -0.033 4.307 4.340 0.000 0.000 0.229 79 L C 2.304 179.342 176.870 0.281 0.000 1.158 79 L CA 0.595 55.551 54.840 0.194 0.000 0.842 79 L CB -0.709 41.440 42.059 0.150 0.000 0.952 79 L HN 0.778 nan 8.230 nan 0.000 0.452 80 A N 0.334 123.266 122.820 0.187 0.000 2.067 80 A HA 0.018 4.338 4.320 0.000 0.000 0.219 80 A C 1.748 179.411 177.584 0.131 0.000 1.158 80 A CA 1.312 53.453 52.037 0.174 0.000 0.661 80 A CB -0.430 18.629 19.000 0.099 0.000 0.801 80 A HN 0.408 nan 8.150 nan 0.000 0.452 81 G N -0.949 107.907 108.800 0.093 0.000 4.644 81 G HA2 0.360 4.320 3.960 0.000 0.000 0.307 81 G HA3 0.360 4.320 3.960 0.000 0.000 0.307 81 G C 0.557 175.445 174.900 -0.020 0.000 1.331 81 G CA 0.320 45.423 45.100 0.005 0.000 1.059 81 G HN 0.616 nan 8.290 nan 0.000 0.590 82 Y N -0.652 119.604 120.300 -0.074 0.000 2.421 82 Y HA -0.015 4.535 4.550 -0.000 0.000 0.292 82 Y C 2.007 177.819 175.900 -0.146 0.000 1.136 82 Y CA 1.106 59.114 58.100 -0.154 0.000 1.255 82 Y CB 0.082 38.343 38.460 -0.333 0.000 0.991 82 Y HN 0.345 nan 8.280 nan 0.000 0.552 83 E N 1.716 121.573 120.200 -0.571 0.000 2.077 83 E HA -0.172 4.178 4.350 0.000 0.000 0.193 83 E C 2.302 178.819 176.600 -0.139 0.000 0.989 83 E CA 1.630 57.806 56.400 -0.373 0.000 0.800 83 E CB -0.504 28.955 29.700 -0.402 0.000 0.746 83 E HN 0.508 nan 8.360 nan 0.000 0.452 84 A N 0.331 123.087 122.820 -0.106 0.000 1.972 84 A HA -0.108 4.212 4.320 0.000 0.000 0.219 84 A C 2.259 179.859 177.584 0.027 0.000 1.169 84 A CA 1.453 53.478 52.037 -0.021 0.000 0.635 84 A CB -0.598 18.387 19.000 -0.024 0.000 0.810 84 A HN 0.374 nan 8.150 nan 0.000 0.446 85 I N -0.572 120.005 120.570 0.011 0.000 2.233 85 I HA -0.197 3.973 4.170 0.000 0.000 0.243 85 I C 2.323 178.461 176.117 0.035 0.000 1.093 85 I CA 0.823 62.139 61.300 0.027 0.000 1.380 85 I CB -0.364 37.657 38.000 0.035 0.000 1.067 85 I HN 0.255 nan 8.210 nan 0.000 0.413 86 L N 0.133 121.379 121.223 0.038 0.000 2.043 86 L HA -0.314 4.026 4.340 0.000 0.000 0.212 86 L C 2.787 179.716 176.870 0.099 0.000 1.075 86 L CA 1.691 56.569 54.840 0.065 0.000 0.752 86 L CB -0.975 41.124 42.059 0.067 0.000 0.891 86 L HN 0.435 nan 8.230 nan 0.000 0.432 87 H N -0.201 118.861 119.070 -0.013 0.000 2.387 87 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 87 H C 1.701 177.051 175.328 0.036 0.000 1.090 87 H CA 1.737 57.770 56.048 -0.025 0.000 1.332 87 H CB 0.309 29.991 29.762 -0.133 0.000 1.386 87 H HN 0.325 nan 8.280 nan 0.000 0.516 88 D N 0.589 120.962 120.400 -0.045 0.000 2.097 88 D HA -0.105 4.535 4.640 0.000 0.000 0.197 88 D C 2.453 178.726 176.300 -0.045 0.000 0.984 88 D CA 0.829 54.783 54.000 -0.077 0.000 0.826 88 D CB -0.244 40.548 40.800 -0.013 0.000 0.973 88 D HN 0.428 nan 8.370 nan 0.000 0.460 89 I N 0.716 121.283 120.570 -0.005 0.000 2.264 89 I HA -0.252 3.918 4.170 0.000 0.000 0.248 89 I C 2.123 178.242 176.117 0.003 0.000 1.111 89 I CA 1.026 62.328 61.300 0.004 0.000 1.382 89 I CB -0.026 37.987 38.000 0.022 0.000 1.060 89 I HN 0.002 nan 8.210 nan 0.000 0.418 90 Q N -0.905 118.915 119.800 0.033 0.000 2.402 90 Q HA 0.029 4.369 4.340 0.000 0.000 0.206 90 Q C 1.357 177.288 176.000 -0.114 0.000 0.919 90 Q CA 0.983 56.797 55.803 0.018 0.000 0.923 90 Q CB 0.264 29.078 28.738 0.126 0.000 1.048 90 Q HN 0.676 nan 8.270 nan 0.000 0.515 91 H N -1.037 117.912 119.070 -0.201 0.000 3.170 91 H HA 0.251 4.807 4.556 -0.000 0.000 0.264 91 H C 1.599 176.834 175.328 -0.155 0.000 1.113 91 H CA -0.103 55.816 56.048 -0.214 0.000 1.194 91 H CB 1.073 30.589 29.762 -0.410 0.000 1.553 91 H HN 0.052 nan 8.280 nan 0.000 0.538 92 L N 1.551 122.755 121.223 -0.031 0.000 2.478 92 L HA 0.071 4.411 4.340 0.000 0.000 0.223 92 L C 0.415 177.272 176.870 -0.021 0.000 1.140 92 L CA 0.729 55.554 54.840 -0.024 0.000 0.842 92 L CB 0.193 42.239 42.059 -0.021 0.000 0.953 92 L HN 0.145 nan 8.230 nan 0.000 0.452 93 L N -5.339 115.862 121.223 -0.036 0.000 2.506 93 L HA 0.538 4.878 4.340 0.000 0.000 0.257 93 L C -0.551 176.282 176.870 -0.062 0.000 0.964 93 L CA -0.666 54.153 54.840 -0.036 0.000 0.836 93 L CB 1.863 43.911 42.059 -0.018 0.000 1.384 93 L HN -0.405 nan 8.230 nan 0.000 0.410 94 T N 0.800 115.319 114.554 -0.058 0.000 2.918 94 T HA 0.676 5.026 4.350 0.000 0.000 0.283 94 T C 0.761 175.430 174.700 -0.052 0.000 1.001 94 T CA 1.100 63.156 62.100 -0.073 0.000 1.041 94 T CB 0.981 69.808 68.868 -0.068 0.000 1.028 94 T HN 1.655 nan 8.240 nan 0.000 0.511 95 G N 3.466 112.232 108.800 -0.056 0.000 2.582 95 G HA2 -0.307 3.653 3.960 0.000 0.000 0.288 95 G HA3 -0.307 3.653 3.960 0.000 0.000 0.288 95 G C 0.176 175.067 174.900 -0.016 0.000 1.247 95 G CA 0.261 45.339 45.100 -0.037 0.000 0.972 95 G HN 1.281 nan 8.290 nan 0.000 0.557 96 N N -1.033 117.668 118.700 0.001 0.000 2.727 96 N HA -0.189 4.551 4.740 0.000 0.000 0.249 96 N C 1.510 177.033 175.510 0.022 0.000 1.048 96 N CA 1.259 54.317 53.050 0.013 0.000 0.714 96 N CB -0.442 38.048 38.487 0.005 0.000 0.959 96 N HN 0.514 nan 8.380 nan 0.000 0.544 97 M N -0.902 118.724 119.600 0.044 0.000 2.229 97 M HA -0.036 4.444 4.480 0.000 0.000 0.264 97 M C 2.055 178.382 176.300 0.046 0.000 1.063 97 M CA 1.169 56.504 55.300 0.059 0.000 1.114 97 M CB -0.741 31.936 32.600 0.127 0.000 1.387 97 M HN 0.094 nan 8.290 nan 0.000 0.420 98 S N 1.138 116.867 115.700 0.048 0.000 2.383 98 S HA 0.009 4.479 4.470 0.000 0.000 0.227 98 S C 2.180 176.792 174.600 0.019 0.000 1.026 98 S CA 1.124 59.343 58.200 0.032 0.000 0.981 98 S CB -0.340 62.883 63.200 0.038 0.000 0.818 98 S HN 0.553 nan 8.310 nan 0.000 0.472 99 A N 2.258 125.087 122.820 0.016 0.000 1.877 99 A HA -0.146 4.174 4.320 0.000 0.000 0.216 99 A C 2.030 179.612 177.584 -0.003 0.000 1.186 99 A CA 1.540 53.577 52.037 0.001 0.000 0.620 99 A CB -0.510 18.489 19.000 -0.001 0.000 0.822 99 A HN 0.458 nan 8.150 nan 0.000 0.443 100 K N -0.275 120.128 120.400 0.004 0.000 2.152 100 K HA -0.089 4.231 4.320 0.000 0.000 0.206 100 K C 2.177 178.785 176.600 0.013 0.000 1.048 100 K CA 1.185 57.475 56.287 0.006 0.000 0.933 100 K CB -0.299 32.206 32.500 0.009 0.000 0.721 100 K HN 0.465 nan 8.250 nan 0.000 0.447 101 A N 1.334 124.160 122.820 0.010 0.000 1.930 101 A HA 0.048 4.368 4.320 0.000 0.000 0.215 101 A C 2.357 179.947 177.584 0.011 0.000 1.176 101 A CA 1.305 53.346 52.037 0.006 0.000 0.632 101 A CB -0.485 18.511 19.000 -0.006 0.000 0.819 101 A HN 0.287 nan 8.150 nan 0.000 0.445 102 A N -0.283 122.542 122.820 0.009 0.000 1.858 102 A HA -0.049 4.271 4.320 0.000 0.000 0.216 102 A C 2.210 179.802 177.584 0.013 0.000 1.190 102 A CA 1.904 53.948 52.037 0.011 0.000 0.617 102 A CB -1.045 17.959 19.000 0.005 0.000 0.827 102 A HN 0.384 nan 8.150 nan 0.000 0.443 103 V N 0.173 120.087 119.914 0.001 0.000 2.343 103 V HA -0.263 3.857 4.120 0.000 0.000 0.247 103 V C 2.421 178.539 176.094 0.041 0.000 1.051 103 V CA 2.239 64.538 62.300 -0.002 0.000 1.036 103 V CB -0.810 31.000 31.823 -0.020 0.000 0.654 103 V HN 0.610 nan 8.190 nan 0.000 0.451 104 E N -0.670 119.570 120.200 0.067 0.000 2.153 104 E HA -0.204 4.146 4.350 0.000 0.000 0.194 104 E C 2.233 178.962 176.600 0.216 0.000 0.988 104 E CA 1.240 57.729 56.400 0.148 0.000 0.811 104 E CB -0.139 29.657 29.700 0.160 0.000 0.746 104 E HN 0.565 nan 8.360 nan 0.000 0.466 105 M N 0.086 119.758 119.600 0.120 0.000 2.099 105 M HA -0.147 4.333 4.480 0.000 0.000 0.262 105 M C 2.501 178.887 176.300 0.143 0.000 1.067 105 M CA 1.448 56.813 55.300 0.109 0.000 1.124 105 M CB -0.205 32.423 32.600 0.046 0.000 1.353 105 M HN 0.098 nan 8.290 nan 0.000 0.410 106 A N 0.172 123.060 122.820 0.114 0.000 1.902 106 A HA -0.174 4.146 4.320 0.000 0.000 0.217 106 A C 2.078 179.778 177.584 0.193 0.000 1.181 106 A CA 1.398 53.509 52.037 0.123 0.000 0.623 106 A CB -0.854 18.165 19.000 0.031 0.000 0.818 106 A HN 0.438 nan 8.150 nan 0.000 0.443 107 L N -1.685 119.633 121.223 0.159 0.000 2.017 107 L HA -0.157 4.183 4.340 0.000 0.000 0.208 107 L C 2.331 179.227 176.870 0.043 0.000 1.073 107 L CA 1.977 56.892 54.840 0.125 0.000 0.745 107 L CB -0.644 41.420 42.059 0.008 0.000 0.894 107 L HN 0.475 nan 8.230 nan 0.000 0.432 108 Y N -0.661 119.668 120.300 0.049 0.000 2.293 108 Y HA -0.225 4.325 4.550 0.000 0.000 0.291 108 Y C 2.449 178.430 175.900 0.136 0.000 1.137 108 Y CA 1.543 59.687 58.100 0.073 0.000 1.202 108 Y CB -0.351 38.123 38.460 0.025 0.000 0.990 108 Y HN 0.342 nan 8.280 nan 0.000 0.537 109 D N -0.528 120.006 120.400 0.222 0.000 2.084 109 D HA -0.148 4.492 4.640 0.000 0.000 0.194 109 D C 2.431 178.778 176.300 0.077 0.000 0.990 109 D CA 1.690 55.773 54.000 0.139 0.000 0.826 109 D CB -0.626 40.271 40.800 0.160 0.000 0.971 109 D HN 0.308 nan 8.370 nan 0.000 0.453 110 G N -0.897 107.925 108.800 0.038 0.000 2.448 110 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 110 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 110 G C 1.502 176.230 174.900 -0.287 0.000 1.135 110 G CA 0.591 45.511 45.100 -0.301 0.000 0.784 110 G HN 0.389 nan 8.290 nan 0.000 0.543 111 W N 1.632 122.747 121.300 -0.309 0.000 2.409 111 W HA 0.203 4.864 4.660 0.000 0.000 0.299 111 W C 2.538 178.933 176.519 -0.207 0.000 1.203 111 W CA 1.721 58.882 57.345 -0.308 0.000 1.298 111 W CB -0.111 29.088 29.460 -0.434 0.000 1.127 111 W HN 0.184 nan 8.180 nan 0.000 0.528 112 A N -0.016 122.707 122.820 -0.161 0.000 1.929 112 A HA -0.178 4.142 4.320 0.000 0.000 0.216 112 A C 1.894 179.327 177.584 -0.252 0.000 1.176 112 A CA 1.645 53.497 52.037 -0.308 0.000 0.628 112 A CB -0.797 18.177 19.000 -0.043 0.000 0.816 112 A HN 0.495 nan 8.150 nan 0.000 0.444 113 Q N -1.175 118.526 119.800 -0.165 0.000 2.061 113 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 113 Q C 2.182 178.067 176.000 -0.192 0.000 0.984 113 Q CA 1.909 57.628 55.803 -0.140 0.000 0.846 113 Q CB -0.262 28.414 28.738 -0.103 0.000 0.902 113 Q HN 0.782 nan 8.270 nan 0.000 0.421 114 M N -0.385 119.059 119.600 -0.260 0.000 2.106 114 M HA -0.225 4.255 4.480 0.000 0.000 0.259 114 M C 1.632 177.770 176.300 -0.271 0.000 1.068 114 M CA 1.540 56.686 55.300 -0.256 0.000 1.100 114 M CB -0.030 32.406 32.600 -0.275 0.000 1.351 114 M HN 0.329 nan 8.290 nan 0.000 0.404 115 C N 0.460 119.526 119.300 -0.391 0.000 2.539 115 C HA 0.303 4.763 4.460 0.000 0.000 0.268 115 C C 1.633 176.472 174.990 -0.250 0.000 1.395 115 C CA 0.383 59.177 59.018 -0.373 0.000 1.757 115 C CB -1.157 26.225 27.740 -0.596 0.000 1.851 115 C HN 0.880 nan 8.230 nan 0.000 0.545 116 G N 0.506 109.181 108.800 -0.207 0.000 2.137 116 G HA2 -0.219 3.741 3.960 0.000 0.000 0.237 116 G HA3 -0.219 3.741 3.960 0.000 0.000 0.237 116 G C -0.305 174.523 174.900 -0.119 0.000 1.002 116 G CA 0.100 45.118 45.100 -0.136 0.000 0.702 116 G HN 0.503 nan 8.290 nan 0.000 0.515 117 L N -0.438 120.699 121.223 -0.143 0.000 2.371 117 L HA 0.572 4.912 4.340 0.000 0.000 0.262 117 L C -2.259 174.568 176.870 -0.071 0.000 1.006 117 L CA -2.804 51.967 54.840 -0.115 0.000 0.818 117 L CB 2.410 44.377 42.059 -0.153 0.000 1.354 117 L HN -0.200 nan 8.230 nan 0.000 0.415 118 P HA -0.057 nan 4.420 nan 0.000 0.265 118 P C 0.442 177.815 177.300 0.122 0.000 1.187 118 P CA -0.146 63.029 63.100 0.126 0.000 0.766 118 P CB 0.580 32.405 31.700 0.207 0.000 0.820 119 L N 4.532 125.932 121.223 0.296 0.000 2.079 119 L HA -0.198 4.142 4.340 0.000 0.000 0.210 119 L C 2.217 179.306 176.870 0.366 0.000 1.081 119 L CA 1.823 56.846 54.840 0.305 0.000 0.752 119 L CB -1.633 40.553 42.059 0.213 0.000 0.896 119 L HN 0.486 nan 8.230 nan 0.000 0.433 120 Y N -1.414 119.123 120.300 0.396 0.000 2.293 120 Y HA -0.126 4.424 4.550 -0.000 0.000 0.291 120 Y C 2.294 178.257 175.900 0.104 0.000 1.137 120 Y CA 1.325 59.518 58.100 0.154 0.000 1.202 120 Y CB -0.876 37.522 38.460 -0.103 0.000 0.990 120 Y HN 0.285 nan 8.280 nan 0.000 0.537 121 Q N -0.323 119.015 119.800 -0.770 0.000 2.123 121 Q HA -0.091 4.249 4.340 0.000 0.000 0.199 121 Q C 2.087 177.984 176.000 -0.172 0.000 0.966 121 Q CA 1.319 56.786 55.803 -0.560 0.000 0.845 121 Q CB -0.045 28.338 28.738 -0.592 0.000 0.907 121 Q HN 0.469 nan 8.270 nan 0.000 0.439 122 M N -0.070 119.486 119.600 -0.073 0.000 2.279 122 M HA -0.112 4.368 4.480 0.000 0.000 0.264 122 M C 1.584 178.006 176.300 0.204 0.000 1.062 122 M CA 1.399 56.720 55.300 0.036 0.000 1.099 122 M CB -0.391 32.230 32.600 0.036 0.000 1.394 122 M HN 0.216 nan 8.290 nan 0.000 0.426 123 L N -1.684 119.666 121.223 0.212 0.000 2.607 123 L HA 0.248 4.588 4.340 0.000 0.000 0.228 123 L C 1.455 178.430 176.870 0.174 0.000 1.123 123 L CA 0.285 55.272 54.840 0.246 0.000 0.890 123 L CB 0.084 42.312 42.059 0.281 0.000 1.103 123 L HN 0.498 nan 8.230 nan 0.000 0.468 124 G N -1.454 107.417 108.800 0.119 0.000 3.211 124 G HA2 -0.103 3.857 3.960 0.000 0.000 0.202 124 G HA3 -0.103 3.857 3.960 0.000 0.000 0.202 124 G C 0.867 175.828 174.900 0.101 0.000 1.035 124 G CA -0.188 44.980 45.100 0.114 0.000 0.846 124 G HN 0.324 nan 8.290 nan 0.000 0.464 125 G N -0.274 108.578 108.800 0.086 0.000 2.273 125 G HA2 -0.278 3.682 3.960 0.000 0.000 0.280 125 G HA3 -0.278 3.682 3.960 0.000 0.000 0.280 125 G C 0.683 175.682 174.900 0.164 0.000 1.047 125 G CA 1.089 46.214 45.100 0.041 0.000 0.869 125 G HN 1.428 nan 8.290 nan 0.000 0.502 126 Y N 0.686 121.046 120.300 0.099 0.000 2.200 126 Y HA 0.074 4.624 4.550 0.000 0.000 0.290 126 Y C 1.750 177.689 175.900 0.065 0.000 1.137 126 Y CA 2.083 60.223 58.100 0.067 0.000 1.163 126 Y CB 0.257 38.747 38.460 0.051 0.000 0.988 126 Y HN 0.691 nan 8.280 nan 0.000 0.518 127 R N -1.125 119.445 120.500 0.116 0.000 2.771 127 R HA 0.299 4.639 4.340 0.000 0.000 0.274 127 R C -0.626 175.641 176.300 -0.056 0.000 0.987 127 R CA -0.435 55.650 56.100 -0.025 0.000 0.908 127 R CB 1.197 31.487 30.300 -0.017 0.000 1.213 127 R HN -0.065 nan 8.270 nan 0.000 0.468 128 D N 0.663 120.992 120.400 -0.118 0.000 2.355 128 D HA 0.004 4.644 4.640 0.000 0.000 0.206 128 D C 0.363 176.480 176.300 -0.305 0.000 1.010 128 D CA 1.232 55.109 54.000 -0.206 0.000 0.875 128 D CB 0.724 41.471 40.800 -0.088 0.000 0.966 128 D HN 0.728 nan 8.370 nan 0.000 0.512 129 T N -0.899 113.503 114.554 -0.253 0.000 2.887 129 T HA 0.691 5.041 4.350 0.000 0.000 0.292 129 T C -0.676 173.824 174.700 -0.333 0.000 1.087 129 T CA -0.926 61.006 62.100 -0.280 0.000 1.009 129 T CB 2.330 71.077 68.868 -0.202 0.000 1.203 129 T HN 0.017 nan 8.240 nan 0.000 0.518 130 L N -2.480 118.508 121.223 -0.391 0.000 2.653 130 L HA 0.743 5.083 4.340 0.000 0.000 0.257 130 L C -0.966 175.679 176.870 -0.374 0.000 0.969 130 L CA -1.075 53.413 54.840 -0.585 0.000 0.869 130 L CB 1.921 43.223 42.059 -1.262 0.000 1.439 130 L HN 0.909 nan 8.230 nan 0.000 0.414 131 E N 0.721 120.785 120.200 -0.226 0.000 2.174 131 E HA 0.456 4.806 4.350 0.000 0.000 0.282 131 E C -1.118 175.549 176.600 0.111 0.000 0.992 131 E CA -0.438 55.947 56.400 -0.024 0.000 0.803 131 E CB 1.492 31.216 29.700 0.040 0.000 1.090 131 E HN 0.796 nan 8.360 nan 0.000 0.396 132 T N 3.229 117.863 114.554 0.134 0.000 2.907 132 T HA 0.198 4.548 4.350 0.000 0.000 0.284 132 T C -0.450 174.418 174.700 0.281 0.000 1.004 132 T CA -0.850 61.380 62.100 0.217 0.000 1.063 132 T CB 0.842 69.891 68.868 0.303 0.000 0.992 132 T HN 0.594 nan 8.240 nan 0.000 0.483 133 D N 1.862 122.384 120.400 0.203 0.000 2.398 133 D HA 0.231 4.871 4.640 0.000 0.000 0.247 133 D C -0.928 175.505 176.300 0.220 0.000 1.227 133 D CA -0.203 53.932 54.000 0.226 0.000 0.980 133 D CB 0.274 41.140 40.800 0.109 0.000 1.106 133 D HN 0.576 nan 8.370 nan 0.000 0.493 134 Y N -1.435 118.876 120.300 0.018 0.000 2.446 134 Y HA 0.378 4.928 4.550 -0.000 0.000 0.345 134 Y C -0.462 175.347 175.900 -0.151 0.000 0.984 134 Y CA -0.851 57.077 58.100 -0.286 0.000 1.058 134 Y CB 2.283 40.250 38.460 -0.822 0.000 1.220 134 Y HN 0.317 nan 8.280 nan 0.000 0.455 135 T N 4.918 119.464 114.554 -0.013 0.000 2.771 135 T HA 0.330 4.680 4.350 0.000 0.000 0.291 135 T C -0.764 174.120 174.700 0.306 0.000 0.954 135 T CA -0.524 61.660 62.100 0.140 0.000 1.045 135 T CB 0.547 69.518 68.868 0.172 0.000 0.917 135 T HN 0.350 nan 8.240 nan 0.000 0.484 136 V N 4.152 124.233 119.914 0.279 0.000 2.368 136 V HA 0.210 4.330 4.120 0.000 0.000 0.266 136 V C 0.807 176.959 176.094 0.096 0.000 1.045 136 V CA -0.630 61.833 62.300 0.271 0.000 0.899 136 V CB 0.750 32.689 31.823 0.193 0.000 1.006 136 V HN 0.949 nan 8.190 nan 0.000 0.470 137 S N 3.590 119.327 115.700 0.062 0.000 2.573 137 S HA 0.200 4.670 4.470 0.000 0.000 0.277 137 S C 0.285 174.833 174.600 -0.087 0.000 1.346 137 S CA -0.500 57.635 58.200 -0.110 0.000 1.034 137 S CB 1.050 64.186 63.200 -0.108 0.000 0.879 137 S HN 0.525 nan 8.310 nan 0.000 0.528 138 V N 4.836 124.666 119.914 -0.139 0.000 2.485 138 V HA 0.232 4.352 4.120 0.000 0.000 0.287 138 V C 0.579 176.636 176.094 -0.061 0.000 1.022 138 V CA 0.192 62.440 62.300 -0.086 0.000 1.067 138 V CB -0.432 31.332 31.823 -0.098 0.000 0.967 138 V HN 0.765 nan 8.190 nan 0.000 0.479 139 N N 1.400 120.081 118.700 -0.032 0.000 3.364 139 N HA 0.284 5.024 4.740 0.000 0.000 0.294 139 N C -0.536 174.969 175.510 -0.008 0.000 1.562 139 N CA -0.468 52.570 53.050 -0.019 0.000 0.862 139 N CB 1.738 40.215 38.487 -0.018 0.000 1.691 139 N HN 0.673 nan 8.380 nan 0.000 0.572 140 S N 0.511 116.208 115.700 -0.005 0.000 2.559 140 S HA 0.099 4.569 4.470 0.000 0.000 0.282 140 S C -1.722 172.875 174.600 -0.004 0.000 1.336 140 S CA -0.370 57.829 58.200 -0.002 0.000 1.037 140 S CB 0.752 63.951 63.200 -0.002 0.000 0.853 140 S HN 0.300 nan 8.310 nan 0.000 0.523 141 P HA -0.182 nan 4.420 nan 0.000 0.216 141 P C 1.511 178.806 177.300 -0.009 0.000 1.154 141 P CA 1.764 64.864 63.100 -0.000 0.000 0.865 141 P CB 0.012 31.714 31.700 0.003 0.000 0.789 142 E N 0.418 120.611 120.200 -0.011 0.000 2.028 142 E HA -0.227 4.123 4.350 0.000 0.000 0.191 142 E C 2.105 178.688 176.600 -0.029 0.000 0.988 142 E CA 1.670 58.059 56.400 -0.018 0.000 0.799 142 E CB -0.922 28.770 29.700 -0.014 0.000 0.755 142 E HN 0.226 nan 8.360 nan 0.000 0.447 143 E N -0.563 119.621 120.200 -0.026 0.000 2.118 143 E HA -0.202 4.148 4.350 0.000 0.000 0.195 143 E C 2.078 178.645 176.600 -0.054 0.000 0.992 143 E CA 1.608 57.986 56.400 -0.037 0.000 0.804 143 E CB -0.142 29.544 29.700 -0.024 0.000 0.741 143 E HN 0.375 nan 8.360 nan 0.000 0.458 144 M N -0.175 119.402 119.600 -0.039 0.000 2.229 144 M HA -0.076 4.404 4.480 0.000 0.000 0.264 144 M C 2.350 178.613 176.300 -0.061 0.000 1.063 144 M CA 1.288 56.565 55.300 -0.039 0.000 1.114 144 M CB 0.015 32.608 32.600 -0.012 0.000 1.387 144 M HN 0.210 nan 8.290 nan 0.000 0.420 145 A N 0.185 122.973 122.820 -0.053 0.000 1.929 145 A HA 0.111 4.431 4.320 0.000 0.000 0.216 145 A C 2.321 179.851 177.584 -0.091 0.000 1.176 145 A CA 1.539 53.544 52.037 -0.055 0.000 0.628 145 A CB -0.645 18.335 19.000 -0.033 0.000 0.816 145 A HN 0.456 nan 8.150 nan 0.000 0.444 146 A N -0.132 122.627 122.820 -0.102 0.000 1.970 146 A HA -0.062 4.258 4.320 0.000 0.000 0.216 146 A C 1.721 179.166 177.584 -0.231 0.000 1.170 146 A CA 1.648 53.607 52.037 -0.129 0.000 0.645 146 A CB -0.440 18.503 19.000 -0.096 0.000 0.816 146 A HN 0.397 nan 8.150 nan 0.000 0.447 147 D N 0.383 120.613 120.400 -0.285 0.000 2.104 147 D HA -0.082 4.558 4.640 0.000 0.000 0.194 147 D C 2.241 178.025 176.300 -0.859 0.000 0.994 147 D CA 1.707 55.360 54.000 -0.579 0.000 0.830 147 D CB -0.372 40.191 40.800 -0.395 0.000 0.959 147 D HN 0.388 nan 8.370 nan 0.000 0.452 148 A N 0.502 123.075 122.820 -0.413 0.000 1.933 148 A HA -0.197 4.123 4.320 0.000 0.000 0.218 148 A C 2.100 179.582 177.584 -0.169 0.000 1.175 148 A CA 1.599 53.505 52.037 -0.218 0.000 0.628 148 A CB -0.536 18.433 19.000 -0.052 0.000 0.814 148 A HN 0.227 nan 8.150 nan 0.000 0.444 149 E N -0.489 119.610 120.200 -0.169 0.000 2.106 149 E HA -0.221 4.129 4.350 0.000 0.000 0.192 149 E C 1.948 178.484 176.600 -0.106 0.000 0.984 149 E CA 1.159 57.499 56.400 -0.099 0.000 0.806 149 E CB -0.108 29.543 29.700 -0.083 0.000 0.750 149 E HN 0.635 nan 8.360 nan 0.000 0.458 150 N N -0.230 118.345 118.700 -0.209 0.000 2.188 150 N HA -0.152 4.588 4.740 0.000 0.000 0.184 150 N C 1.417 176.890 175.510 -0.061 0.000 1.018 150 N CA 1.378 54.328 53.050 -0.167 0.000 0.858 150 N CB -0.217 38.124 38.487 -0.243 0.000 0.989 150 N HN 0.314 nan 8.380 nan 0.000 0.426 151 Y N -0.484 119.716 120.300 -0.167 0.000 2.242 151 Y HA -0.118 4.432 4.550 -0.000 0.000 0.291 151 Y C 2.075 177.988 175.900 0.022 0.000 1.137 151 Y CA 0.063 58.018 58.100 -0.242 0.000 1.181 151 Y CB -0.101 38.119 38.460 -0.399 0.000 0.989 151 Y HN 0.103 nan 8.280 nan 0.000 0.527 152 L N 1.065 122.393 121.223 0.175 0.000 2.083 152 L HA -0.201 4.139 4.340 0.000 0.000 0.209 152 L C 2.085 179.031 176.870 0.127 0.000 1.083 152 L CA 1.785 56.718 54.840 0.154 0.000 0.752 152 L CB -0.583 41.528 42.059 0.088 0.000 0.899 152 L HN 0.009 nan 8.230 nan 0.000 0.433 153 K N -1.021 119.431 120.400 0.087 0.000 2.209 153 K HA -0.179 4.141 4.320 0.000 0.000 0.204 153 K C 2.007 178.667 176.600 0.101 0.000 1.048 153 K CA 1.356 57.683 56.287 0.067 0.000 0.940 153 K CB -0.005 32.513 32.500 0.031 0.000 0.729 153 K HN 0.472 nan 8.250 nan 0.000 0.451 154 Q N -1.341 118.562 119.800 0.172 0.000 2.451 154 Q HA 0.007 4.347 4.340 0.000 0.000 0.206 154 Q C 0.605 176.741 176.000 0.227 0.000 0.947 154 Q CA 0.618 56.559 55.803 0.229 0.000 0.937 154 Q CB 0.771 29.685 28.738 0.294 0.000 1.025 154 Q HN 0.523 nan 8.270 nan 0.000 0.511 155 G N -0.510 108.394 108.800 0.173 0.000 2.192 155 G HA2 -0.196 3.764 3.960 0.000 0.000 0.193 155 G HA3 -0.196 3.764 3.960 0.000 0.000 0.193 155 G C -0.398 174.432 174.900 -0.118 0.000 0.999 155 G CA -0.692 44.396 45.100 -0.021 0.000 0.659 155 G HN 0.194 nan 8.290 nan 0.000 0.503 156 F N 1.838 121.833 119.950 0.074 0.000 2.350 156 F HA 0.507 5.034 4.527 -0.000 0.000 0.365 156 F C 1.479 177.334 175.800 0.091 0.000 1.122 156 F CA -0.263 57.797 58.000 0.100 0.000 1.139 156 F CB 1.496 40.576 39.000 0.133 0.000 1.220 156 F HN 0.065 nan 8.300 nan 0.000 0.499 157 Q N 0.900 120.805 119.800 0.175 0.000 2.360 157 Q HA 0.103 4.443 4.340 0.000 0.000 0.202 157 Q C -0.076 176.010 176.000 0.143 0.000 0.915 157 Q CA 0.460 56.343 55.803 0.133 0.000 0.943 157 Q CB 0.473 29.255 28.738 0.073 0.000 1.064 157 Q HN 0.525 nan 8.270 nan 0.000 0.511 158 T N 1.235 115.903 114.554 0.191 0.000 2.833 158 T HA 0.470 4.820 4.350 0.000 0.000 0.297 158 T C -0.657 174.165 174.700 0.203 0.000 1.015 158 T CA -0.366 61.833 62.100 0.165 0.000 0.963 158 T CB 0.738 69.689 68.868 0.138 0.000 0.955 158 T HN 0.039 nan 8.240 nan 0.000 0.449 159 L N 2.961 124.284 121.223 0.166 0.000 2.325 159 L HA 0.602 4.942 4.340 0.000 0.000 0.278 159 L C 0.216 177.161 176.870 0.124 0.000 1.023 159 L CA -1.041 53.905 54.840 0.176 0.000 0.811 159 L CB 1.863 44.032 42.059 0.184 0.000 1.249 159 L HN 0.400 nan 8.230 nan 0.000 0.431 160 K N 3.774 124.245 120.400 0.119 0.000 2.334 160 K HA 0.418 4.738 4.320 0.000 0.000 0.265 160 K C -0.991 175.655 176.600 0.077 0.000 1.039 160 K CA -0.616 55.716 56.287 0.074 0.000 0.920 160 K CB 0.744 33.273 32.500 0.049 0.000 1.160 160 K HN 0.383 nan 8.250 nan 0.000 0.451 161 I N 4.893 125.497 120.570 0.056 0.000 2.312 161 I HA 0.207 4.377 4.170 0.000 0.000 0.291 161 I C 0.295 176.412 176.117 -0.001 0.000 1.031 161 I CA -0.674 60.652 61.300 0.044 0.000 1.293 161 I CB 0.877 38.907 38.000 0.050 0.000 1.403 161 I HN 0.472 nan 8.210 nan 0.000 0.484 162 K N 6.118 126.501 120.400 -0.028 0.000 2.322 162 K HA 0.484 4.804 4.320 0.000 0.000 0.283 162 K C 0.013 176.570 176.600 -0.073 0.000 1.042 162 K CA -0.133 56.102 56.287 -0.087 0.000 0.958 162 K CB 1.751 34.157 32.500 -0.156 0.000 0.984 162 K HN 0.569 nan 8.250 nan 0.000 0.473 163 V N -2.282 117.565 119.914 -0.111 0.000 3.084 163 V HA 0.815 4.935 4.120 0.000 0.000 0.311 163 V C 0.712 176.706 176.094 -0.167 0.000 1.311 163 V CA -0.218 62.045 62.300 -0.063 0.000 1.062 163 V CB 1.169 33.026 31.823 0.056 0.000 1.113 163 V HN 0.823 nan 8.190 nan 0.000 0.468 164 G N 0.121 108.883 108.800 -0.063 0.000 2.157 164 G HA2 -0.296 3.664 3.960 0.000 0.000 0.248 164 G HA3 -0.296 3.664 3.960 0.000 0.000 0.248 164 G C 0.684 175.564 174.900 -0.033 0.000 0.979 164 G CA 0.918 45.914 45.100 -0.172 0.000 0.650 164 G HN 1.220 nan 8.290 nan 0.000 0.529 165 K N 0.291 120.693 120.400 0.003 0.000 2.262 165 K HA 0.169 4.489 4.320 0.000 0.000 0.200 165 K C 1.658 178.279 176.600 0.035 0.000 1.049 165 K CA 1.905 58.190 56.287 -0.004 0.000 0.979 165 K CB 0.104 32.588 32.500 -0.027 0.000 0.773 165 K HN 0.626 nan 8.250 nan 0.000 0.474 166 D N -0.934 119.508 120.400 0.070 0.000 3.268 166 D HA -0.007 4.633 4.640 0.000 0.000 0.173 166 D C -0.584 175.775 176.300 0.099 0.000 1.219 166 D CA -0.573 53.469 54.000 0.069 0.000 1.514 166 D CB -0.242 40.586 40.800 0.046 0.000 1.174 166 D HN 0.075 nan 8.370 nan 0.000 0.170 167 D N 0.156 120.605 120.400 0.082 0.000 2.198 167 D HA 0.127 4.767 4.640 0.000 0.000 0.247 167 D C 0.783 177.128 176.300 0.075 0.000 1.010 167 D CA -0.631 53.410 54.000 0.069 0.000 0.880 167 D CB 2.284 43.104 40.800 0.033 0.000 1.209 167 D HN 0.098 nan 8.370 nan 0.000 0.451 168 I N 1.703 122.286 120.570 0.022 0.000 2.315 168 I HA -0.215 3.955 4.170 0.000 0.000 0.248 168 I C 2.443 178.527 176.117 -0.055 0.000 1.117 168 I CA 1.123 62.384 61.300 -0.064 0.000 1.404 168 I CB -1.110 36.711 38.000 -0.298 0.000 1.071 168 I HN 0.670 nan 8.210 nan 0.000 0.419 169 A N -0.160 122.633 122.820 -0.044 0.000 1.972 169 A HA -0.200 4.120 4.320 0.000 0.000 0.219 169 A C 2.279 179.861 177.584 -0.003 0.000 1.169 169 A CA 2.288 54.306 52.037 -0.033 0.000 0.635 169 A CB -0.953 18.030 19.000 -0.028 0.000 0.810 169 A HN 0.443 nan 8.150 nan 0.000 0.446 170 T N 0.088 114.653 114.554 0.018 0.000 2.857 170 T HA -0.097 4.253 4.350 0.000 0.000 0.266 170 T C 1.431 176.161 174.700 0.050 0.000 1.048 170 T CA 1.256 63.374 62.100 0.030 0.000 1.139 170 T CB -0.350 68.539 68.868 0.035 0.000 0.874 170 T HN 0.445 nan 8.240 nan 0.000 0.455 171 D N 1.244 121.695 120.400 0.084 0.000 2.104 171 D HA -0.045 4.595 4.640 0.000 0.000 0.194 171 D C 2.061 178.415 176.300 0.090 0.000 0.994 171 D CA 0.876 54.957 54.000 0.134 0.000 0.830 171 D CB -0.324 40.648 40.800 0.288 0.000 0.959 171 D HN 0.357 nan 8.370 nan 0.000 0.452 172 I N 1.157 121.753 120.570 0.043 0.000 2.179 172 I HA -0.268 3.902 4.170 0.000 0.000 0.242 172 I C 2.532 178.661 176.117 0.021 0.000 1.088 172 I CA 1.009 62.322 61.300 0.020 0.000 1.357 172 I CB -0.266 37.723 38.000 -0.018 0.000 1.051 172 I HN -0.077 nan 8.210 nan 0.000 0.409 173 A N 0.949 123.778 122.820 0.016 0.000 1.917 173 A HA -0.276 4.044 4.320 0.000 0.000 0.219 173 A C 2.352 179.947 177.584 0.019 0.000 1.182 173 A CA 1.936 53.981 52.037 0.013 0.000 0.633 173 A CB -0.668 18.338 19.000 0.010 0.000 0.819 173 A HN 0.340 nan 8.150 nan 0.000 0.448 174 R N -0.686 119.832 120.500 0.029 0.000 2.073 174 R HA -0.107 4.233 4.340 0.000 0.000 0.234 174 R C 1.972 178.290 176.300 0.030 0.000 1.134 174 R CA 1.619 57.737 56.100 0.029 0.000 0.952 174 R CB -0.425 29.898 30.300 0.039 0.000 0.850 174 R HN 0.483 nan 8.270 nan 0.000 0.433 175 I N 1.519 122.114 120.570 0.041 0.000 2.226 175 I HA -0.242 3.928 4.170 0.000 0.000 0.245 175 I C 2.249 178.382 176.117 0.028 0.000 1.100 175 I CA 1.547 62.872 61.300 0.041 0.000 1.374 175 I CB -1.370 36.662 38.000 0.054 0.000 1.057 175 I HN 0.284 nan 8.210 nan 0.000 0.413 176 Q N 0.267 120.080 119.800 0.021 0.000 2.079 176 Q HA -0.234 4.106 4.340 0.000 0.000 0.200 176 Q C 2.086 178.092 176.000 0.010 0.000 0.974 176 Q CA 1.297 57.108 55.803 0.013 0.000 0.840 176 Q CB -0.256 28.487 28.738 0.008 0.000 0.898 176 Q HN 0.369 nan 8.270 nan 0.000 0.430 177 E N 1.289 121.493 120.200 0.008 0.000 2.110 177 E HA -0.113 4.237 4.350 0.000 0.000 0.193 177 E C 1.756 178.356 176.600 0.001 0.000 0.988 177 E CA 0.896 57.297 56.400 0.002 0.000 0.804 177 E CB -0.139 29.561 29.700 -0.000 0.000 0.745 177 E HN 0.342 nan 8.360 nan 0.000 0.458 178 I N 0.010 120.584 120.570 0.006 0.000 2.202 178 I HA -0.249 3.921 4.170 0.000 0.000 0.242 178 I C 2.498 178.622 176.117 0.011 0.000 1.091 178 I CA 0.894 62.198 61.300 0.007 0.000 1.368 178 I CB -0.186 37.825 38.000 0.019 0.000 1.058 178 I HN 0.028 nan 8.210 nan 0.000 0.410 179 R N 0.807 121.317 120.500 0.016 0.000 2.081 179 R HA -0.178 4.162 4.340 0.000 0.000 0.235 179 R C 2.233 178.539 176.300 0.011 0.000 1.131 179 R CA 1.220 57.330 56.100 0.017 0.000 0.960 179 R CB -0.451 29.860 30.300 0.018 0.000 0.856 179 R HN 0.313 nan 8.270 nan 0.000 0.436 180 K N 0.276 120.681 120.400 0.007 0.000 2.283 180 K HA -0.125 4.195 4.320 0.000 0.000 0.202 180 K C 1.980 178.580 176.600 0.001 0.000 1.048 180 K CA 1.055 57.344 56.287 0.004 0.000 0.948 180 K CB 0.140 32.641 32.500 0.002 0.000 0.742 180 K HN -0.126 nan 8.250 nan 0.000 0.458 181 R N -0.982 119.517 120.500 -0.001 0.000 2.206 181 R HA 0.108 4.448 4.340 0.000 0.000 0.198 181 R C 1.607 177.905 176.300 -0.004 0.000 0.986 181 R CA 0.409 56.505 56.100 -0.007 0.000 1.029 181 R CB 0.417 30.708 30.300 -0.016 0.000 0.966 181 R HN 0.049 nan 8.270 nan 0.000 0.487 182 V N -0.461 119.455 119.914 0.003 0.000 3.565 182 V HA 0.394 4.514 4.120 0.000 0.000 0.260 182 V C 0.208 176.312 176.094 0.017 0.000 1.231 182 V CA 0.929 63.236 62.300 0.011 0.000 1.100 182 V CB 0.326 32.161 31.823 0.019 0.000 0.807 182 V HN 0.550 nan 8.190 nan 0.000 0.454 183 G N 0.442 109.251 108.800 0.015 0.000 2.730 183 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 183 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 183 G C 0.358 175.270 174.900 0.021 0.000 1.343 183 G CA 0.095 45.204 45.100 0.016 0.000 0.826 183 G HN 1.139 nan 8.290 nan 0.000 0.582 184 S N -0.581 115.130 115.700 0.019 0.000 2.631 184 S HA 0.479 4.949 4.470 0.000 0.000 0.217 184 S C 2.093 176.707 174.600 0.023 0.000 0.958 184 S CA 1.008 59.221 58.200 0.021 0.000 0.920 184 S CB 0.608 63.818 63.200 0.016 0.000 0.776 184 S HN 2.051 nan 8.310 nan 0.000 0.517 185 A N 2.004 124.839 122.820 0.025 0.000 1.903 185 A HA 0.351 4.671 4.320 0.000 0.000 0.213 185 A C 1.294 178.899 177.584 0.035 0.000 1.185 185 A CA 0.734 52.787 52.037 0.027 0.000 0.628 185 A CB -1.001 18.013 19.000 0.024 0.000 0.830 185 A HN 0.930 nan 8.150 nan 0.000 0.446 186 V N -1.029 118.910 119.914 0.042 0.000 2.843 186 V HA 0.246 4.366 4.120 0.000 0.000 0.305 186 V C -0.206 175.921 176.094 0.055 0.000 1.065 186 V CA -0.897 61.437 62.300 0.056 0.000 1.116 186 V CB 0.232 32.097 31.823 0.071 0.000 0.968 186 V HN 0.339 nan 8.190 nan 0.000 0.487 187 K N 4.477 124.914 120.400 0.062 0.000 2.276 187 K HA 0.524 4.844 4.320 0.000 0.000 0.283 187 K C -0.806 175.832 176.600 0.064 0.000 1.044 187 K CA -0.313 56.008 56.287 0.056 0.000 0.944 187 K CB 1.191 33.723 32.500 0.053 0.000 1.012 187 K HN 0.636 nan 8.250 nan 0.000 0.472 188 L N 3.756 125.011 121.223 0.055 0.000 2.305 188 L HA 0.411 4.751 4.340 0.000 0.000 0.284 188 L C 0.000 176.899 176.870 0.049 0.000 1.013 188 L CA -0.651 54.224 54.840 0.058 0.000 0.819 188 L CB 1.474 43.566 42.059 0.055 0.000 1.227 188 L HN 0.442 nan 8.230 nan 0.000 0.417 189 R N 3.629 124.158 120.500 0.048 0.000 2.295 189 R HA 0.618 4.958 4.340 0.000 0.000 0.324 189 R C -0.963 175.354 176.300 0.028 0.000 0.968 189 R CA -0.536 55.583 56.100 0.030 0.000 0.837 189 R CB 1.344 31.656 30.300 0.021 0.000 1.133 189 R HN 0.520 nan 8.270 nan 0.000 0.450 190 L N 2.089 123.326 121.223 0.023 0.000 2.343 190 L HA 0.409 4.749 4.340 0.000 0.000 0.275 190 L C -0.287 176.557 176.870 -0.044 0.000 1.056 190 L CA -0.555 54.290 54.840 0.008 0.000 0.804 190 L CB 1.358 43.447 42.059 0.050 0.000 1.203 190 L HN 0.503 nan 8.230 nan 0.000 0.440 191 D N 0.895 121.241 120.400 -0.090 0.000 2.575 191 D HA 0.397 5.037 4.640 0.000 0.000 0.250 191 D C 0.167 176.315 176.300 -0.253 0.000 1.279 191 D CA -0.394 53.521 54.000 -0.142 0.000 0.925 191 D CB 2.162 42.908 40.800 -0.090 0.000 1.261 191 D HN 0.544 nan 8.370 nan 0.000 0.567 192 A N 3.592 126.168 122.820 -0.407 0.000 2.132 192 A HA 0.054 4.374 4.320 0.000 0.000 0.213 192 A C 0.941 178.260 177.584 -0.442 0.000 1.154 192 A CA 0.092 51.727 52.037 -0.669 0.000 0.753 192 A CB -0.230 18.011 19.000 -1.265 0.000 0.826 192 A HN 0.697 nan 8.150 nan 0.000 0.469 193 N N -0.126 118.406 118.700 -0.280 0.000 2.714 193 N HA -0.227 4.513 4.740 0.000 0.000 0.253 193 N C -0.186 175.216 175.510 -0.180 0.000 1.024 193 N CA 1.286 54.224 53.050 -0.186 0.000 0.726 193 N CB -1.462 36.936 38.487 -0.149 0.000 0.908 193 N HN 0.762 nan 8.380 nan 0.000 0.542 194 Q N -4.153 115.535 119.800 -0.187 0.000 2.416 194 Q HA -0.229 4.111 4.340 0.000 0.000 0.235 194 Q C 1.209 177.155 176.000 -0.089 0.000 0.773 194 Q CA 1.274 57.003 55.803 -0.124 0.000 1.286 194 Q CB -1.747 26.906 28.738 -0.141 0.000 1.556 194 Q HN 0.628 nan 8.270 nan 0.000 0.650 195 G N -1.226 107.455 108.800 -0.199 0.000 2.712 195 G HA2 -0.003 3.957 3.960 0.000 0.000 0.212 195 G HA3 -0.003 3.957 3.960 0.000 0.000 0.212 195 G C -0.069 174.879 174.900 0.081 0.000 1.142 195 G CA 0.016 45.046 45.100 -0.116 0.000 0.789 195 G HN 0.162 nan 8.290 nan 0.000 0.535 196 W N 0.552 121.866 121.300 0.024 0.000 2.578 196 W HA 0.648 5.308 4.660 0.000 0.000 0.346 196 W C 0.220 176.758 176.519 0.032 0.000 1.075 196 W CA -1.970 55.389 57.345 0.023 0.000 1.233 196 W CB 0.656 30.125 29.460 0.015 0.000 1.358 196 W HN -0.183 nan 8.180 nan 0.000 0.574 197 R N 2.018 122.679 120.500 0.269 0.000 2.500 197 R HA 0.174 4.514 4.340 0.000 0.000 0.275 197 R C -1.318 175.066 176.300 0.140 0.000 1.051 197 R CA -1.325 54.869 56.100 0.157 0.000 1.088 197 R CB 0.552 30.908 30.300 0.093 0.000 1.063 197 R HN 0.061 nan 8.270 nan 0.000 0.511 198 P HA -0.222 nan 4.420 nan 0.000 0.214 198 P C 0.414 177.745 177.300 0.051 0.000 1.169 198 P CA 1.647 64.799 63.100 0.087 0.000 0.908 198 P CB 0.165 31.903 31.700 0.063 0.000 0.791 199 K N -0.365 120.050 120.400 0.026 0.000 2.097 199 K HA -0.168 4.152 4.320 0.000 0.000 0.206 199 K C 2.298 178.878 176.600 -0.034 0.000 1.049 199 K CA 1.154 57.440 56.287 -0.002 0.000 0.933 199 K CB -0.361 32.136 32.500 -0.004 0.000 0.717 199 K HN 0.219 nan 8.250 nan 0.000 0.442 200 E N 0.752 120.929 120.200 -0.039 0.000 2.085 200 E HA -0.234 4.116 4.350 0.000 0.000 0.194 200 E C 1.920 178.387 176.600 -0.222 0.000 0.994 200 E CA 1.260 57.590 56.400 -0.116 0.000 0.801 200 E CB -0.028 29.618 29.700 -0.090 0.000 0.743 200 E HN 0.337 nan 8.360 nan 0.000 0.453 201 A N 0.336 123.089 122.820 -0.112 0.000 1.898 201 A HA -0.105 4.215 4.320 0.000 0.000 0.216 201 A C 2.395 179.922 177.584 -0.095 0.000 1.181 201 A CA 1.220 53.191 52.037 -0.109 0.000 0.620 201 A CB -0.569 18.612 19.000 0.301 0.000 0.819 201 A HN 0.210 nan 8.150 nan 0.000 0.442 202 V N -0.099 119.793 119.914 -0.036 0.000 2.255 202 V HA -0.268 3.852 4.120 0.000 0.000 0.247 202 V C 2.770 178.823 176.094 -0.068 0.000 1.051 202 V CA 2.616 64.899 62.300 -0.029 0.000 1.018 202 V CB -1.346 30.470 31.823 -0.013 0.000 0.641 202 V HN 0.605 nan 8.190 nan 0.000 0.445 203 T N 0.256 114.753 114.554 -0.096 0.000 2.746 203 T HA -0.152 4.198 4.350 0.000 0.000 0.267 203 T C 2.007 176.623 174.700 -0.140 0.000 1.039 203 T CA 1.645 63.683 62.100 -0.103 0.000 1.142 203 T CB -0.426 68.380 68.868 -0.104 0.000 0.866 203 T HN 0.577 nan 8.240 nan 0.000 0.444 204 A N 0.803 123.481 122.820 -0.235 0.000 1.929 204 A HA 0.080 4.400 4.320 0.000 0.000 0.216 204 A C 2.265 179.735 177.584 -0.191 0.000 1.176 204 A CA 0.940 52.801 52.037 -0.292 0.000 0.628 204 A CB -0.640 18.004 19.000 -0.594 0.000 0.816 204 A HN 0.512 nan 8.150 nan 0.000 0.444 205 I N -0.987 119.498 120.570 -0.142 0.000 2.353 205 I HA -0.200 3.970 4.170 0.000 0.000 0.248 205 I C 2.690 178.793 176.117 -0.023 0.000 1.119 205 I CA 0.835 62.115 61.300 -0.034 0.000 1.417 205 I CB -0.253 37.766 38.000 0.031 0.000 1.078 205 I HN 0.253 nan 8.210 nan 0.000 0.421 206 R N 0.778 121.256 120.500 -0.036 0.000 2.092 206 R HA -0.149 4.191 4.340 0.000 0.000 0.231 206 R C 2.232 178.514 176.300 -0.030 0.000 1.119 206 R CA 1.075 57.160 56.100 -0.026 0.000 0.970 206 R CB -0.305 29.978 30.300 -0.028 0.000 0.864 206 R HN 0.350 nan 8.270 nan 0.000 0.440 207 K N 0.273 120.645 120.400 -0.047 0.000 2.097 207 K HA -0.064 4.256 4.320 0.000 0.000 0.206 207 K C 2.173 178.756 176.600 -0.028 0.000 1.049 207 K CA 1.381 57.642 56.287 -0.044 0.000 0.933 207 K CB 0.032 32.493 32.500 -0.064 0.000 0.717 207 K HN 0.103 nan 8.250 nan 0.000 0.442 208 M N 0.071 119.657 119.600 -0.024 0.000 2.156 208 M HA -0.145 4.335 4.480 0.000 0.000 0.264 208 M C 1.809 178.112 176.300 0.005 0.000 1.067 208 M CA 1.500 56.798 55.300 -0.002 0.000 1.131 208 M CB -0.137 32.472 32.600 0.016 0.000 1.368 208 M HN 0.120 nan 8.290 nan 0.000 0.416 209 E N 0.527 120.730 120.200 0.004 0.000 2.085 209 E HA -0.219 4.131 4.350 0.000 0.000 0.194 209 E C 1.405 178.006 176.600 0.002 0.000 0.994 209 E CA 1.273 57.676 56.400 0.006 0.000 0.801 209 E CB -0.108 29.595 29.700 0.005 0.000 0.743 209 E HN 0.454 nan 8.360 nan 0.000 0.453 210 D N -0.282 120.116 120.400 -0.004 0.000 2.277 210 D HA -0.019 4.621 4.640 0.000 0.000 0.208 210 D C 1.253 177.550 176.300 -0.004 0.000 0.962 210 D CA 0.664 54.661 54.000 -0.005 0.000 0.865 210 D CB 0.080 40.874 40.800 -0.010 0.000 0.939 210 D HN 0.115 nan 8.370 nan 0.000 0.510 211 A N -0.066 122.752 122.820 -0.003 0.000 2.278 211 A HA 0.429 4.749 4.320 0.000 0.000 0.212 211 A C 1.631 179.217 177.584 0.004 0.000 1.213 211 A CA 0.671 52.708 52.037 -0.001 0.000 0.840 211 A CB -0.431 18.568 19.000 -0.003 0.000 0.866 211 A HN 0.170 nan 8.150 nan 0.000 0.489 212 G N -0.410 108.393 108.800 0.005 0.000 2.225 212 G HA2 -0.275 3.685 3.960 0.000 0.000 0.267 212 G HA3 -0.275 3.685 3.960 0.000 0.000 0.267 212 G C 0.660 175.567 174.900 0.013 0.000 1.024 212 G CA 0.571 45.676 45.100 0.008 0.000 0.784 212 G HN 0.516 nan 8.290 nan 0.000 0.507 213 L N -0.119 121.113 121.223 0.015 0.000 2.465 213 L HA 0.246 4.586 4.340 0.000 0.000 0.224 213 L C 2.173 179.058 176.870 0.026 0.000 1.145 213 L CA 0.746 55.598 54.840 0.021 0.000 0.834 213 L CB -0.372 41.702 42.059 0.024 0.000 0.944 213 L HN 1.054 nan 8.230 nan 0.000 0.451 214 G N 1.403 110.217 108.800 0.024 0.000 2.272 214 G HA2 -0.241 3.719 3.960 0.000 0.000 0.280 214 G HA3 -0.241 3.719 3.960 0.000 0.000 0.280 214 G C 0.083 175.002 174.900 0.031 0.000 1.067 214 G CA -0.394 44.722 45.100 0.025 0.000 0.902 214 G HN 0.146 nan 8.290 nan 0.000 0.500 215 I N 0.712 121.303 120.570 0.035 0.000 2.517 215 I HA 0.105 4.275 4.170 0.000 0.000 0.285 215 I C 1.409 177.547 176.117 0.034 0.000 1.106 215 I CA 0.146 61.471 61.300 0.042 0.000 1.402 215 I CB 1.001 39.033 38.000 0.055 0.000 1.399 215 I HN 0.536 nan 8.210 nan 0.000 0.535 216 E N 6.448 126.666 120.200 0.030 0.000 2.046 216 E HA -0.074 4.276 4.350 0.000 0.000 0.190 216 E C -0.211 176.398 176.600 0.014 0.000 0.982 216 E CA 1.012 57.424 56.400 0.020 0.000 0.800 216 E CB 0.453 30.164 29.700 0.018 0.000 0.756 216 E HN 0.610 nan 8.360 nan 0.000 0.449 217 L N -3.439 117.794 121.223 0.016 0.000 2.720 217 L HA 0.561 4.901 4.340 0.000 0.000 0.261 217 L C -1.290 175.593 176.870 0.022 0.000 1.046 217 L CA -1.178 53.669 54.840 0.012 0.000 0.886 217 L CB 1.928 43.982 42.059 -0.010 0.000 1.493 217 L HN -0.329 nan 8.230 nan 0.000 0.407 218 V N 0.103 120.030 119.914 0.023 0.000 2.525 218 V HA 0.464 4.584 4.120 0.000 0.000 0.299 218 V C -0.466 175.619 176.094 -0.016 0.000 1.034 218 V CA -0.386 61.926 62.300 0.021 0.000 0.863 218 V CB 1.451 33.328 31.823 0.090 0.000 0.999 218 V HN 0.804 nan 8.190 nan 0.000 0.423 219 E N 2.543 122.710 120.200 -0.055 0.000 2.313 219 E HA 0.272 4.622 4.350 0.000 0.000 0.276 219 E C -0.036 176.507 176.600 -0.095 0.000 1.031 219 E CA -0.478 55.881 56.400 -0.069 0.000 0.857 219 E CB 0.664 30.318 29.700 -0.076 0.000 1.040 219 E HN 0.627 nan 8.360 nan 0.000 0.408 220 Q N 2.926 122.687 119.800 -0.064 0.000 2.394 220 Q HA -0.187 4.153 4.340 0.000 0.000 0.369 220 Q C -1.877 174.059 176.000 -0.107 0.000 1.312 220 Q CA 0.221 55.986 55.803 -0.063 0.000 1.155 220 Q CB -0.175 28.524 28.738 -0.065 0.000 1.311 220 Q HN 0.374 nan 8.270 nan 0.000 0.315 221 P HA -0.092 nan 4.420 nan 0.000 0.221 221 P C 0.456 177.759 177.300 0.005 0.000 1.150 221 P CA 1.460 64.519 63.100 -0.067 0.000 0.800 221 P CB 0.082 31.885 31.700 0.173 0.000 0.787 222 V N -3.784 116.158 119.914 0.046 0.000 3.166 222 V HA 0.508 4.628 4.120 0.000 0.000 0.317 222 V C 0.210 176.350 176.094 0.078 0.000 1.136 222 V CA -1.520 60.838 62.300 0.096 0.000 1.035 222 V CB 0.714 32.610 31.823 0.123 0.000 1.110 222 V HN -0.054 nan 8.190 nan 0.000 0.450 223 H N 1.280 120.366 119.070 0.028 0.000 3.016 223 H HA 0.090 4.646 4.556 0.000 0.000 0.345 223 H C 1.529 176.872 175.328 0.024 0.000 1.066 223 H CA 1.250 57.311 56.048 0.021 0.000 1.390 223 H CB 1.039 30.815 29.762 0.024 0.000 1.344 223 H HN 0.861 nan 8.280 nan 0.000 0.605 224 K N 2.429 122.725 120.400 -0.173 0.000 2.097 224 K HA -0.146 4.174 4.320 0.000 0.000 0.206 224 K C 0.819 177.496 176.600 0.128 0.000 1.049 224 K CA 1.740 58.019 56.287 -0.014 0.000 0.933 224 K CB 0.185 32.641 32.500 -0.073 0.000 0.717 224 K HN 0.528 nan 8.250 nan 0.000 0.442 225 D N 1.292 121.882 120.400 0.317 0.000 2.312 225 D HA -0.089 4.551 4.640 0.000 0.000 0.211 225 D C 0.093 176.477 176.300 0.140 0.000 0.964 225 D CA 0.901 55.030 54.000 0.215 0.000 0.877 225 D CB -0.229 40.696 40.800 0.209 0.000 0.924 225 D HN 0.229 nan 8.370 nan 0.000 0.515 226 D N 0.520 121.018 120.400 0.164 0.000 2.619 226 D HA 0.028 4.668 4.640 0.000 0.000 0.224 226 D C 1.193 177.539 176.300 0.076 0.000 1.133 226 D CA -0.233 53.821 54.000 0.090 0.000 1.017 226 D CB 0.026 40.881 40.800 0.091 0.000 1.077 226 D HN -0.132 nan 8.370 nan 0.000 0.503 227 L N 1.928 123.188 121.223 0.062 0.000 2.046 227 L HA -0.080 4.260 4.340 0.000 0.000 0.208 227 L C 2.370 179.264 176.870 0.039 0.000 1.077 227 L CA 1.616 56.486 54.840 0.049 0.000 0.747 227 L CB -0.711 41.374 42.059 0.044 0.000 0.896 227 L HN 0.384 nan 8.230 nan 0.000 0.432 228 A N -0.854 121.987 122.820 0.035 0.000 1.969 228 A HA -0.054 4.266 4.320 0.000 0.000 0.218 228 A C 2.391 179.995 177.584 0.032 0.000 1.169 228 A CA 1.467 53.521 52.037 0.028 0.000 0.635 228 A CB -1.197 17.816 19.000 0.022 0.000 0.810 228 A HN 0.444 nan 8.150 nan 0.000 0.445 229 G N -0.305 108.520 108.800 0.041 0.000 2.408 229 G HA2 -0.098 3.862 3.960 0.000 0.000 0.217 229 G HA3 -0.098 3.862 3.960 0.000 0.000 0.217 229 G C 1.473 176.406 174.900 0.055 0.000 1.150 229 G CA 1.078 46.207 45.100 0.049 0.000 0.776 229 G HN 0.446 nan 8.290 nan 0.000 0.542 230 L N 0.520 121.776 121.223 0.055 0.000 2.056 230 L HA 0.117 4.457 4.340 0.000 0.000 0.207 230 L C 2.684 179.578 176.870 0.039 0.000 1.078 230 L CA 2.121 56.992 54.840 0.051 0.000 0.749 230 L CB -0.355 41.731 42.059 0.045 0.000 0.901 230 L HN 0.194 nan 8.230 nan 0.000 0.433 231 K N -0.518 119.901 120.400 0.031 0.000 2.032 231 K HA -0.286 4.034 4.320 0.000 0.000 0.209 231 K C 2.281 178.895 176.600 0.023 0.000 1.048 231 K CA 1.785 58.085 56.287 0.021 0.000 0.927 231 K CB -0.074 32.435 32.500 0.016 0.000 0.712 231 K HN 0.102 nan 8.250 nan 0.000 0.441 232 K N 0.339 120.756 120.400 0.027 0.000 2.074 232 K HA -0.135 4.185 4.320 0.000 0.000 0.209 232 K C 1.757 178.375 176.600 0.031 0.000 1.048 232 K CA 1.569 57.872 56.287 0.026 0.000 0.926 232 K CB -0.163 32.354 32.500 0.028 0.000 0.713 232 K HN 0.014 nan 8.250 nan 0.000 0.444 233 V N 0.112 120.053 119.914 0.045 0.000 2.358 233 V HA -0.228 3.892 4.120 0.000 0.000 0.246 233 V C 2.080 178.199 176.094 0.042 0.000 1.047 233 V CA 2.261 64.594 62.300 0.054 0.000 1.035 233 V CB -0.693 31.183 31.823 0.087 0.000 0.658 233 V HN 0.435 nan 8.190 nan 0.000 0.452 234 T N -0.111 114.465 114.554 0.035 0.000 2.684 234 T HA -0.205 4.145 4.350 0.000 0.000 0.267 234 T C 1.574 176.283 174.700 0.017 0.000 1.036 234 T CA 1.850 63.964 62.100 0.024 0.000 1.148 234 T CB -0.361 68.516 68.868 0.016 0.000 0.863 234 T HN 0.457 nan 8.240 nan 0.000 0.436 235 D N 0.628 121.037 120.400 0.015 0.000 2.317 235 D HA 0.175 4.815 4.640 0.000 0.000 0.211 235 D C 1.958 178.263 176.300 0.010 0.000 0.966 235 D CA 0.507 54.513 54.000 0.010 0.000 0.876 235 D CB -0.104 40.701 40.800 0.008 0.000 0.927 235 D HN 0.425 nan 8.370 nan 0.000 0.519 236 A N 0.113 122.941 122.820 0.014 0.000 2.095 236 A HA 0.127 4.447 4.320 0.000 0.000 0.212 236 A C 1.314 178.904 177.584 0.009 0.000 1.162 236 A CA 0.703 52.746 52.037 0.010 0.000 0.753 236 A CB -0.017 18.990 19.000 0.011 0.000 0.840 236 A HN 0.281 nan 8.150 nan 0.000 0.468 237 T N -4.204 110.359 114.554 0.014 0.000 2.940 237 T HA 0.512 4.862 4.350 0.000 0.000 0.288 237 T C -0.322 174.386 174.700 0.012 0.000 1.045 237 T CA -0.322 61.786 62.100 0.014 0.000 1.018 237 T CB 1.459 70.341 68.868 0.024 0.000 1.151 237 T HN -0.071 nan 8.240 nan 0.000 0.529 238 D N 0.480 120.887 120.400 0.012 0.000 2.349 238 D HA 0.161 4.801 4.640 0.000 0.000 0.215 238 D C 0.228 176.536 176.300 0.013 0.000 1.016 238 D CA 0.480 54.486 54.000 0.010 0.000 0.870 238 D CB 0.033 40.837 40.800 0.008 0.000 0.917 238 D HN 0.563 nan 8.370 nan 0.000 0.524 239 T N 2.700 117.266 114.554 0.020 0.000 2.780 239 T HA 0.297 4.647 4.350 0.000 0.000 0.294 239 T C -2.486 172.228 174.700 0.023 0.000 0.949 239 T CA -1.494 60.621 62.100 0.026 0.000 1.074 239 T CB 1.654 70.546 68.868 0.041 0.000 0.910 239 T HN -0.125 nan 8.240 nan 0.000 0.501 240 P HA 0.109 nan 4.420 nan 0.000 0.262 240 P C -0.626 176.681 177.300 0.011 0.000 1.182 240 P CA -0.147 62.956 63.100 0.006 0.000 0.761 240 P CB 0.268 31.965 31.700 -0.005 0.000 0.795 241 I N 4.270 124.846 120.570 0.010 0.000 2.354 241 I HA 0.383 4.553 4.170 0.000 0.000 0.292 241 I C 0.292 176.406 176.117 -0.004 0.000 0.989 241 I CA -0.586 60.722 61.300 0.013 0.000 1.188 241 I CB 1.120 39.136 38.000 0.026 0.000 1.342 241 I HN 0.368 nan 8.210 nan 0.000 0.457 242 M N 5.611 125.203 119.600 -0.013 0.000 2.149 242 M HA 0.598 5.078 4.480 0.000 0.000 0.342 242 M C -0.192 176.094 176.300 -0.025 0.000 1.068 242 M CA -0.540 54.744 55.300 -0.027 0.000 0.991 242 M CB 1.434 34.008 32.600 -0.043 0.000 1.596 242 M HN 0.709 nan 8.290 nan 0.000 0.439 243 A N 3.454 126.263 122.820 -0.018 0.000 2.462 243 A HA 0.243 4.563 4.320 0.000 0.000 0.243 243 A C -0.143 177.428 177.584 -0.021 0.000 1.076 243 A CA 0.014 52.046 52.037 -0.008 0.000 0.773 243 A CB 0.329 19.332 19.000 0.006 0.000 1.010 243 A HN 0.968 nan 8.150 nan 0.000 0.493 244 D N 0.228 120.616 120.400 -0.020 0.000 3.045 244 D HA 0.025 4.665 4.640 0.000 0.000 0.196 244 D C 1.364 177.653 176.300 -0.019 0.000 1.520 244 D CA 0.491 54.465 54.000 -0.043 0.000 1.466 244 D CB -0.355 40.408 40.800 -0.061 0.000 1.152 244 D HN 0.475 nan 8.370 nan 0.000 0.254 245 E N 0.217 120.428 120.200 0.017 0.000 2.204 245 E HA 0.012 4.362 4.350 0.000 0.000 0.194 245 E C 1.942 178.675 176.600 0.223 0.000 0.989 245 E CA 0.786 57.270 56.400 0.140 0.000 0.824 245 E CB -0.002 29.748 29.700 0.084 0.000 0.756 245 E HN 0.053 nan 8.360 nan 0.000 0.477 246 S N -0.230 115.539 115.700 0.115 0.000 2.400 246 S HA -0.069 4.401 4.470 0.000 0.000 0.232 246 S C 0.575 175.270 174.600 0.159 0.000 1.025 246 S CA 0.625 58.893 58.200 0.114 0.000 0.993 246 S CB 0.226 63.467 63.200 0.068 0.000 0.808 246 S HN -0.018 nan 8.310 nan 0.000 0.478 247 V N 1.986 122.001 119.914 0.169 0.000 2.325 247 V HA 0.357 4.477 4.120 0.000 0.000 0.280 247 V C -0.251 175.962 176.094 0.198 0.000 1.016 247 V CA -0.409 61.990 62.300 0.165 0.000 0.818 247 V CB 1.002 32.873 31.823 0.079 0.000 1.019 247 V HN 0.219 nan 8.190 nan 0.000 0.434 248 F N 1.803 121.758 119.950 0.007 0.000 2.243 248 F HA 0.121 4.648 4.527 -0.000 0.000 0.287 248 F C 1.751 177.554 175.800 0.005 0.000 1.067 248 F CA 1.026 59.028 58.000 0.003 0.000 1.304 248 F CB 0.041 39.039 39.000 -0.003 0.000 1.087 248 F HN 0.535 nan 8.300 nan 0.000 0.513 249 T N -2.915 111.773 114.554 0.223 0.000 2.948 249 T HA 0.349 4.699 4.350 0.000 0.000 0.285 249 T C -2.018 172.745 174.700 0.104 0.000 1.019 249 T CA -2.064 60.113 62.100 0.129 0.000 1.013 249 T CB 1.784 70.713 68.868 0.101 0.000 1.117 249 T HN -0.288 nan 8.240 nan 0.000 0.533 250 P HA -0.103 nan 4.420 nan 0.000 0.216 250 P C 1.649 179.024 177.300 0.124 0.000 1.153 250 P CA 0.981 64.141 63.100 0.099 0.000 0.858 250 P CB 0.045 31.792 31.700 0.079 0.000 0.789 251 R N 0.121 120.676 120.500 0.092 0.000 2.073 251 R HA -0.143 4.197 4.340 0.000 0.000 0.234 251 R C 2.317 178.696 176.300 0.131 0.000 1.134 251 R CA 1.763 57.914 56.100 0.086 0.000 0.952 251 R CB -1.071 29.253 30.300 0.039 0.000 0.850 251 R HN 0.181 nan 8.270 nan 0.000 0.433 252 Q N -0.701 119.167 119.800 0.113 0.000 2.119 252 Q HA -0.052 4.288 4.340 0.000 0.000 0.201 252 Q C 2.103 178.179 176.000 0.127 0.000 0.972 252 Q CA 1.440 57.312 55.803 0.115 0.000 0.847 252 Q CB -0.115 28.691 28.738 0.114 0.000 0.903 252 Q HN 0.495 nan 8.270 nan 0.000 0.433 253 A N 0.594 123.494 122.820 0.132 0.000 1.877 253 A HA -0.214 4.106 4.320 0.000 0.000 0.216 253 A C 1.851 179.507 177.584 0.119 0.000 1.186 253 A CA 1.196 53.298 52.037 0.109 0.000 0.620 253 A CB -0.916 18.145 19.000 0.102 0.000 0.822 253 A HN 0.471 nan 8.150 nan 0.000 0.443 254 F N 0.679 120.647 119.950 0.030 0.000 2.154 254 F HA -0.216 4.311 4.527 -0.000 0.000 0.301 254 F C 2.215 178.029 175.800 0.023 0.000 1.087 254 F CA 2.245 60.260 58.000 0.025 0.000 1.274 254 F CB -0.043 38.972 39.000 0.024 0.000 1.009 254 F HN 0.321 nan 8.300 nan 0.000 0.485 255 E N -0.020 120.307 120.200 0.212 0.000 2.072 255 E HA -0.140 4.210 4.350 0.000 0.000 0.191 255 E C 2.144 178.754 176.600 0.016 0.000 0.985 255 E CA 1.447 57.921 56.400 0.124 0.000 0.801 255 E CB -0.488 29.289 29.700 0.128 0.000 0.750 255 E HN 0.281 nan 8.360 nan 0.000 0.452 256 V N 0.348 120.271 119.914 0.014 0.000 2.379 256 V HA -0.197 3.923 4.120 0.000 0.000 0.245 256 V C 2.334 178.395 176.094 -0.056 0.000 1.044 256 V CA 1.412 63.708 62.300 -0.007 0.000 1.036 256 V CB -0.380 31.451 31.823 0.013 0.000 0.664 256 V HN 0.273 nan 8.190 nan 0.000 0.453 257 L N -0.033 121.128 121.223 -0.104 0.000 2.056 257 L HA -0.215 4.125 4.340 0.000 0.000 0.207 257 L C 2.670 179.418 176.870 -0.205 0.000 1.078 257 L CA 2.006 56.754 54.840 -0.154 0.000 0.749 257 L CB -0.627 41.316 42.059 -0.193 0.000 0.901 257 L HN 0.440 nan 8.230 nan 0.000 0.433 258 Q N 0.224 119.847 119.800 -0.296 0.000 2.119 258 Q HA -0.190 4.150 4.340 0.000 0.000 0.201 258 Q C 1.974 177.903 176.000 -0.118 0.000 0.972 258 Q CA 2.158 57.799 55.803 -0.269 0.000 0.847 258 Q CB -0.116 28.430 28.738 -0.320 0.000 0.903 258 Q HN 0.563 nan 8.270 nan 0.000 0.433 259 T N -2.573 111.935 114.554 -0.077 0.000 3.067 259 T HA 0.106 4.456 4.350 0.000 0.000 0.261 259 T C 0.379 175.059 174.700 -0.034 0.000 1.110 259 T CA 0.347 62.426 62.100 -0.035 0.000 1.113 259 T CB -0.107 68.755 68.868 -0.011 0.000 0.917 259 T HN 0.404 nan 8.240 nan 0.000 0.499 260 R N 0.537 121.008 120.500 -0.049 0.000 3.205 260 R HA -0.120 4.220 4.340 0.000 0.000 0.249 260 R C 0.678 176.967 176.300 -0.019 0.000 0.937 260 R CA 0.629 56.706 56.100 -0.038 0.000 0.641 260 R CB -2.306 27.974 30.300 -0.034 0.000 1.114 260 R HN 0.389 nan 8.270 nan 0.000 0.451 261 S N -0.911 114.781 115.700 -0.014 0.000 2.575 261 S HA 0.471 4.941 4.470 0.000 0.000 0.215 261 S C 0.366 174.968 174.600 0.004 0.000 0.966 261 S CA 0.358 58.559 58.200 0.001 0.000 0.911 261 S CB 0.915 64.121 63.200 0.010 0.000 0.780 261 S HN 0.665 nan 8.310 nan 0.000 0.514 262 A N 0.281 123.098 122.820 -0.005 0.000 2.608 262 A HA 0.529 4.849 4.320 0.000 0.000 0.292 262 A C -0.669 176.906 177.584 -0.014 0.000 1.066 262 A CA -0.598 51.436 52.037 -0.005 0.000 0.676 262 A CB 0.471 19.469 19.000 -0.003 0.000 1.277 262 A HN 0.038 nan 8.150 nan 0.000 0.413 263 D N -0.039 120.352 120.400 -0.014 0.000 2.240 263 D HA 0.178 4.818 4.640 0.000 0.000 0.206 263 D C 0.302 176.584 176.300 -0.030 0.000 0.963 263 D CA 1.313 55.301 54.000 -0.020 0.000 0.863 263 D CB 0.249 41.039 40.800 -0.016 0.000 0.973 263 D HN 0.443 nan 8.370 nan 0.000 0.501 264 L N 0.312 121.516 121.223 -0.032 0.000 2.350 264 L HA 0.514 4.854 4.340 0.000 0.000 0.260 264 L C -0.674 176.172 176.870 -0.040 0.000 1.015 264 L CA -0.843 53.970 54.840 -0.045 0.000 0.821 264 L CB 2.887 44.912 42.059 -0.056 0.000 1.370 264 L HN -0.299 nan 8.230 nan 0.000 0.416 265 I N 1.258 121.801 120.570 -0.046 0.000 2.569 265 I HA 0.312 4.482 4.170 0.000 0.000 0.296 265 I C -0.513 175.572 176.117 -0.053 0.000 1.028 265 I CA -0.554 60.724 61.300 -0.037 0.000 1.082 265 I CB 2.088 40.078 38.000 -0.017 0.000 1.264 265 I HN 0.538 nan 8.210 nan 0.000 0.429 266 N N 7.203 125.870 118.700 -0.055 0.000 2.414 266 N HA 0.399 5.139 4.740 0.000 0.000 0.256 266 N C -1.142 174.333 175.510 -0.058 0.000 1.029 266 N CA -0.158 52.850 53.050 -0.070 0.000 0.948 266 N CB 0.849 39.288 38.487 -0.080 0.000 1.102 266 N HN 0.476 nan 8.380 nan 0.000 0.496 267 I N 3.163 123.716 120.570 -0.028 0.000 2.359 267 I HA 0.292 4.462 4.170 0.000 0.000 0.294 267 I C 0.159 176.281 176.117 0.008 0.000 0.987 267 I CA -0.511 60.794 61.300 0.008 0.000 1.225 267 I CB 1.154 39.226 38.000 0.119 0.000 1.366 267 I HN 0.237 nan 8.210 nan 0.000 0.466 268 K N 6.068 126.436 120.400 -0.053 0.000 2.422 268 K HA 0.449 4.769 4.320 0.000 0.000 0.251 268 K C 0.397 176.956 176.600 -0.069 0.000 0.933 268 K CA -0.810 55.451 56.287 -0.044 0.000 0.798 268 K CB 2.715 35.150 32.500 -0.109 0.000 1.238 268 K HN 0.496 nan 8.250 nan 0.000 0.428 269 L N 1.308 122.509 121.223 -0.037 0.000 2.083 269 L HA -0.200 4.140 4.340 0.000 0.000 0.209 269 L C 2.074 178.909 176.870 -0.059 0.000 1.083 269 L CA 1.258 56.055 54.840 -0.071 0.000 0.752 269 L CB -0.355 41.669 42.059 -0.058 0.000 0.899 269 L HN 0.705 nan 8.230 nan 0.000 0.433 270 M N 0.013 119.582 119.600 -0.052 0.000 2.117 270 M HA -0.194 4.286 4.480 0.000 0.000 0.262 270 M C 2.214 178.491 176.300 -0.038 0.000 1.065 270 M CA 1.734 57.014 55.300 -0.035 0.000 1.114 270 M CB -0.970 31.611 32.600 -0.031 0.000 1.361 270 M HN 0.199 nan 8.290 nan 0.000 0.408 271 K N -0.025 120.276 120.400 -0.165 0.000 2.026 271 K HA -0.055 4.265 4.320 0.000 0.000 0.208 271 K C 1.810 178.413 176.600 0.004 0.000 1.048 271 K CA 1.592 57.704 56.287 -0.292 0.000 0.929 271 K CB -0.245 31.783 32.500 -0.786 0.000 0.713 271 K HN 0.315 nan 8.250 nan 0.000 0.439 272 A N 0.233 123.028 122.820 -0.042 0.000 2.251 272 A HA 0.234 4.554 4.320 0.000 0.000 0.209 272 A C 1.270 178.854 177.584 0.000 0.000 1.187 272 A CA 0.694 52.728 52.037 -0.005 0.000 0.823 272 A CB -0.145 18.820 19.000 -0.059 0.000 0.846 272 A HN 0.430 nan 8.150 nan 0.000 0.486 273 G N -2.222 106.582 108.800 0.007 0.000 2.147 273 G HA2 0.242 4.202 3.960 0.000 0.000 0.244 273 G HA3 0.242 4.202 3.960 0.000 0.000 0.244 273 G C 1.194 176.090 174.900 -0.006 0.000 1.005 273 G CA 0.652 45.759 45.100 0.011 0.000 0.713 273 G HN 2.355 nan 8.290 nan 0.000 0.515 274 G N -1.623 107.149 108.800 -0.046 0.000 2.298 274 G HA2 0.221 4.181 3.960 0.000 0.000 0.309 274 G HA3 0.221 4.181 3.960 0.000 0.000 0.309 274 G C 0.573 175.354 174.900 -0.199 0.000 1.279 274 G CA -0.027 45.030 45.100 -0.073 0.000 1.042 274 G HN 0.833 nan 8.290 nan 0.000 0.480 275 I N 1.404 121.795 120.570 -0.298 0.000 2.406 275 I HA -0.027 4.143 4.170 0.000 0.000 0.249 275 I C 3.069 178.885 176.117 -0.502 0.000 1.122 275 I CA 2.132 63.056 61.300 -0.626 0.000 1.431 275 I CB -0.215 37.195 38.000 -0.983 0.000 1.087 275 I HN 0.680 nan 8.210 nan 0.000 0.424 276 S N 0.826 116.418 115.700 -0.181 0.000 2.383 276 S HA -0.150 4.320 4.470 0.000 0.000 0.229 276 S C 2.152 176.716 174.600 -0.061 0.000 1.030 276 S CA 1.378 59.571 58.200 -0.011 0.000 1.002 276 S CB -1.246 62.046 63.200 0.153 0.000 0.829 276 S HN 0.467 nan 8.310 nan 0.000 0.467 277 G N 0.897 109.647 108.800 -0.083 0.000 2.426 277 G HA2 0.290 4.250 3.960 0.000 0.000 0.214 277 G HA3 0.290 4.250 3.960 0.000 0.000 0.214 277 G C 1.673 176.514 174.900 -0.098 0.000 1.156 277 G CA 0.565 45.635 45.100 -0.052 0.000 0.802 277 G HN 0.766 nan 8.290 nan 0.000 0.534 278 A N 1.102 123.770 122.820 -0.253 0.000 1.883 278 A HA -0.097 4.223 4.320 0.000 0.000 0.217 278 A C 2.126 179.612 177.584 -0.162 0.000 1.186 278 A CA 2.103 53.945 52.037 -0.326 0.000 0.624 278 A CB -0.557 17.946 19.000 -0.828 0.000 0.822 278 A HN 0.466 nan 8.150 nan 0.000 0.444 279 E N -0.152 119.867 120.200 -0.301 0.000 2.110 279 E HA -0.229 4.121 4.350 0.000 0.000 0.193 279 E C 1.962 178.638 176.600 0.127 0.000 0.988 279 E CA 1.510 57.982 56.400 0.119 0.000 0.804 279 E CB -0.111 29.627 29.700 0.064 0.000 0.745 279 E HN 0.634 nan 8.360 nan 0.000 0.458 280 K N 0.097 120.529 120.400 0.054 0.000 2.097 280 K HA -0.091 4.229 4.320 0.000 0.000 0.205 280 K C 2.200 178.851 176.600 0.086 0.000 1.050 280 K CA 1.228 57.558 56.287 0.071 0.000 0.938 280 K CB -0.073 32.460 32.500 0.055 0.000 0.718 280 K HN 0.207 nan 8.250 nan 0.000 0.442 281 I N 1.786 122.404 120.570 0.080 0.000 2.142 281 I HA -0.339 3.831 4.170 0.000 0.000 0.240 281 I C 2.506 178.679 176.117 0.092 0.000 1.078 281 I CA 1.160 62.511 61.300 0.086 0.000 1.343 281 I CB -0.403 37.640 38.000 0.071 0.000 1.046 281 I HN 0.320 nan 8.210 nan 0.000 0.405 282 N N 1.397 120.178 118.700 0.134 0.000 2.120 282 N HA -0.208 4.532 4.740 0.000 0.000 0.188 282 N C 1.945 177.495 175.510 0.067 0.000 1.024 282 N CA 1.770 54.886 53.050 0.109 0.000 0.852 282 N CB 0.039 38.629 38.487 0.171 0.000 1.003 282 N HN 0.348 nan 8.380 nan 0.000 0.424 283 A N 1.528 124.400 122.820 0.086 0.000 1.902 283 A HA -0.152 4.168 4.320 0.000 0.000 0.217 283 A C 2.373 179.989 177.584 0.053 0.000 1.181 283 A CA 1.453 53.528 52.037 0.064 0.000 0.623 283 A CB -0.688 18.358 19.000 0.078 0.000 0.818 283 A HN 0.483 nan 8.150 nan 0.000 0.443 284 M N -0.554 119.086 119.600 0.068 0.000 2.086 284 M HA -0.121 4.359 4.480 0.000 0.000 0.261 284 M C 2.323 178.640 176.300 0.028 0.000 1.067 284 M CA 1.642 56.983 55.300 0.070 0.000 1.116 284 M CB -0.223 32.443 32.600 0.110 0.000 1.348 284 M HN 0.439 nan 8.290 nan 0.000 0.407 285 A N -0.186 122.647 122.820 0.021 0.000 1.902 285 A HA -0.248 4.072 4.320 0.000 0.000 0.217 285 A C 1.924 179.499 177.584 -0.016 0.000 1.181 285 A CA 2.047 54.080 52.037 -0.006 0.000 0.623 285 A CB -0.969 18.028 19.000 -0.005 0.000 0.818 285 A HN 0.696 nan 8.150 nan 0.000 0.443 286 E N -0.108 120.086 120.200 -0.010 0.000 2.118 286 E HA -0.165 4.185 4.350 0.000 0.000 0.195 286 E C 1.945 178.535 176.600 -0.016 0.000 0.992 286 E CA 1.086 57.473 56.400 -0.022 0.000 0.804 286 E CB -0.238 29.448 29.700 -0.023 0.000 0.741 286 E HN 0.557 nan 8.360 nan 0.000 0.458 287 A N -0.256 122.561 122.820 -0.004 0.000 2.119 287 A HA -0.083 4.237 4.320 0.000 0.000 0.217 287 A C 1.992 179.568 177.584 -0.014 0.000 1.153 287 A CA 0.862 52.898 52.037 -0.001 0.000 0.692 287 A CB -0.185 18.824 19.000 0.015 0.000 0.799 287 A HN 0.466 nan 8.150 nan 0.000 0.458 288 C N -1.231 118.053 119.300 -0.025 0.000 2.906 288 C HA 0.491 4.951 4.460 0.000 0.000 0.274 288 C C 1.816 176.786 174.990 -0.035 0.000 1.257 288 C CA -0.024 58.971 59.018 -0.039 0.000 1.695 288 C CB -0.983 26.720 27.740 -0.062 0.000 1.958 288 C HN 1.011 nan 8.230 nan 0.000 0.619 289 G N 1.043 109.826 108.800 -0.030 0.000 2.147 289 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 289 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 289 G C -0.095 174.785 174.900 -0.035 0.000 1.005 289 G CA 0.357 45.439 45.100 -0.030 0.000 0.713 289 G HN 0.430 nan 8.290 nan 0.000 0.515 290 V N 1.136 121.027 119.914 -0.038 0.000 2.347 290 V HA 0.381 4.501 4.120 0.000 0.000 0.280 290 V C 0.588 176.653 176.094 -0.050 0.000 1.021 290 V CA -0.829 61.447 62.300 -0.041 0.000 0.847 290 V CB 1.456 33.256 31.823 -0.039 0.000 0.990 290 V HN 0.414 nan 8.190 nan 0.000 0.444 291 E N 2.735 122.899 120.200 -0.060 0.000 2.349 291 E HA 0.428 4.778 4.350 0.000 0.000 0.262 291 E C -0.881 175.664 176.600 -0.092 0.000 1.088 291 E CA -0.384 55.966 56.400 -0.084 0.000 0.899 291 E CB 1.428 31.073 29.700 -0.092 0.000 1.044 291 E HN 0.627 nan 8.360 nan 0.000 0.420 292 C N 1.720 120.947 119.300 -0.121 0.000 2.707 292 C HA 0.566 5.026 4.460 0.000 0.000 0.313 292 C C -0.167 174.699 174.990 -0.207 0.000 1.209 292 C CA -0.754 58.191 59.018 -0.122 0.000 1.635 292 C CB 1.063 28.760 27.740 -0.071 0.000 2.206 292 C HN 0.758 nan 8.230 nan 0.000 0.485 293 M N 1.947 121.427 119.600 -0.199 0.000 2.383 293 M HA 0.712 5.192 4.480 0.000 0.000 0.325 293 M C -1.548 174.626 176.300 -0.210 0.000 1.092 293 M CA -0.243 54.880 55.300 -0.296 0.000 0.961 293 M CB 1.284 33.726 32.600 -0.264 0.000 1.672 293 M HN 0.504 nan 8.290 nan 0.000 0.438 294 V N 4.700 124.465 119.914 -0.248 0.000 2.394 294 V HA 0.760 4.880 4.120 0.000 0.000 0.282 294 V C 0.548 176.508 176.094 -0.223 0.000 1.031 294 V CA -0.237 62.025 62.300 -0.063 0.000 0.881 294 V CB 0.827 32.781 31.823 0.217 0.000 0.982 294 V HN 1.059 nan 8.190 nan 0.000 0.451 295 G N 3.180 111.952 108.800 -0.048 0.000 3.212 295 G HA2 0.856 4.816 3.960 0.000 0.000 0.188 295 G HA3 0.856 4.816 3.960 0.000 0.000 0.188 295 G C -0.436 174.571 174.900 0.177 0.000 1.254 295 G CA 0.115 45.196 45.100 -0.031 0.000 0.957 295 G HN 1.039 nan 8.290 nan 0.000 0.596 296 S N -1.708 114.044 115.700 0.087 0.000 2.587 296 S HA 0.591 5.061 4.470 0.000 0.000 0.269 296 S C -0.412 174.175 174.600 -0.022 0.000 1.154 296 S CA -0.790 57.450 58.200 0.066 0.000 0.824 296 S CB 1.407 64.677 63.200 0.118 0.000 1.118 296 S HN 0.451 nan 8.310 nan 0.000 0.462 297 M N 0.978 120.554 119.600 -0.040 0.000 1.801 297 M HA 0.426 4.906 4.480 0.000 0.000 0.198 297 M C 0.386 176.604 176.300 -0.135 0.000 1.248 297 M CA -0.782 54.473 55.300 -0.074 0.000 0.893 297 M CB -0.667 31.907 32.600 -0.044 0.000 1.199 297 M HN 0.664 nan 8.290 nan 0.000 0.482 298 I N 1.845 122.308 120.570 -0.179 0.000 2.471 298 I HA 0.078 4.248 4.170 0.000 0.000 0.294 298 I C 0.064 176.120 176.117 -0.102 0.000 1.123 298 I CA 0.521 61.689 61.300 -0.221 0.000 1.336 298 I CB -1.487 36.369 38.000 -0.240 0.000 1.430 298 I HN 0.519 nan 8.210 nan 0.000 0.533 299 E N 3.072 123.224 120.200 -0.080 0.000 2.393 299 E HA 0.386 4.736 4.350 0.000 0.000 0.273 299 E C -0.048 176.553 176.600 0.001 0.000 0.918 299 E CA -0.786 55.601 56.400 -0.021 0.000 0.773 299 E CB 2.098 31.789 29.700 -0.015 0.000 1.275 299 E HN 0.580 nan 8.360 nan 0.000 0.451 300 T N -1.654 112.933 114.554 0.055 0.000 2.732 300 T HA 0.101 4.451 4.350 0.000 0.000 0.287 300 T C 1.085 175.826 174.700 0.069 0.000 0.993 300 T CA -0.353 61.811 62.100 0.107 0.000 0.966 300 T CB 0.874 69.905 68.868 0.271 0.000 1.047 300 T HN 0.570 nan 8.240 nan 0.000 0.527 301 K N -0.548 119.919 120.400 0.112 0.000 2.280 301 K HA -0.087 4.233 4.320 0.000 0.000 0.202 301 K C 1.948 178.485 176.600 -0.105 0.000 1.047 301 K CA 0.773 57.095 56.287 0.058 0.000 0.942 301 K CB -0.384 32.194 32.500 0.131 0.000 0.739 301 K HN 0.525 nan 8.250 nan 0.000 0.457 302 L N 0.636 121.705 121.223 -0.257 0.000 1.955 302 L HA -0.062 4.278 4.340 0.000 0.000 0.213 302 L C 2.155 178.873 176.870 -0.254 0.000 1.072 302 L CA 2.531 57.069 54.840 -0.503 0.000 0.755 302 L CB -1.315 40.156 42.059 -0.981 0.000 0.888 302 L HN 0.209 nan 8.230 nan 0.000 0.432 303 G N -0.359 108.349 108.800 -0.154 0.000 2.443 303 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 303 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 303 G C 1.569 176.395 174.900 -0.123 0.000 1.131 303 G CA 0.826 45.867 45.100 -0.098 0.000 0.775 303 G HN 0.449 nan 8.290 nan 0.000 0.547 304 I N 1.031 121.510 120.570 -0.152 0.000 2.439 304 I HA -0.087 4.083 4.170 0.000 0.000 0.251 304 I C 2.764 178.643 176.117 -0.397 0.000 1.139 304 I CA 1.136 62.260 61.300 -0.294 0.000 1.438 304 I CB -0.905 36.997 38.000 -0.163 0.000 1.085 304 I HN 0.105 nan 8.210 nan 0.000 0.427 305 T N 1.348 115.759 114.554 -0.239 0.000 2.746 305 T HA -0.115 4.235 4.350 0.000 0.000 0.267 305 T C 2.094 176.748 174.700 -0.078 0.000 1.039 305 T CA 1.536 63.542 62.100 -0.157 0.000 1.142 305 T CB -0.179 68.600 68.868 -0.148 0.000 0.866 305 T HN 0.447 nan 8.240 nan 0.000 0.444 306 A N 1.448 124.198 122.820 -0.117 0.000 1.877 306 A HA 0.129 4.449 4.320 0.000 0.000 0.216 306 A C 2.642 180.232 177.584 0.009 0.000 1.186 306 A CA 1.911 53.913 52.037 -0.058 0.000 0.620 306 A CB -1.150 17.814 19.000 -0.059 0.000 0.822 306 A HN 0.505 nan 8.150 nan 0.000 0.443 307 A N -0.190 122.585 122.820 -0.074 0.000 1.902 307 A HA 0.156 4.476 4.320 0.000 0.000 0.217 307 A C 2.510 180.079 177.584 -0.025 0.000 1.181 307 A CA 2.165 54.208 52.037 0.011 0.000 0.623 307 A CB -1.038 17.940 19.000 -0.038 0.000 0.818 307 A HN 1.090 nan 8.150 nan 0.000 0.443 308 A N -1.406 121.150 122.820 -0.440 0.000 1.933 308 A HA -0.180 4.140 4.320 0.000 0.000 0.218 308 A C 2.038 179.588 177.584 -0.057 0.000 1.175 308 A CA 1.481 53.325 52.037 -0.323 0.000 0.628 308 A CB -0.939 17.750 19.000 -0.519 0.000 0.814 308 A HN 0.711 nan 8.150 nan 0.000 0.444 309 H N -2.415 116.622 119.070 -0.054 0.000 2.387 309 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 309 H C 1.977 177.418 175.328 0.188 0.000 1.090 309 H CA 1.914 58.014 56.048 0.087 0.000 1.332 309 H CB -0.209 29.625 29.762 0.120 0.000 1.386 309 H HN 0.629 nan 8.280 nan 0.000 0.516 310 F N 1.509 121.554 119.950 0.158 0.000 2.128 310 F HA -0.035 4.492 4.527 -0.000 0.000 0.295 310 F C 2.555 178.449 175.800 0.157 0.000 1.100 310 F CA 1.166 59.232 58.000 0.109 0.000 1.260 310 F CB -0.596 38.421 39.000 0.029 0.000 1.009 310 F HN 0.020 nan 8.300 nan 0.000 0.476 311 A N 0.536 123.291 122.820 -0.109 0.000 1.972 311 A HA 0.006 4.326 4.320 0.000 0.000 0.219 311 A C 2.361 179.992 177.584 0.078 0.000 1.169 311 A CA 1.618 53.623 52.037 -0.054 0.000 0.635 311 A CB -1.521 17.762 19.000 0.472 0.000 0.810 311 A HN 0.532 nan 8.150 nan 0.000 0.446 312 A N 0.173 123.023 122.820 0.051 0.000 2.014 312 A HA 0.009 4.329 4.320 0.000 0.000 0.218 312 A C 2.413 180.086 177.584 0.148 0.000 1.163 312 A CA 1.870 53.920 52.037 0.023 0.000 0.652 312 A CB -0.701 18.183 19.000 -0.192 0.000 0.808 312 A HN 0.915 nan 8.150 nan 0.000 0.449 313 S N -0.713 115.059 115.700 0.120 0.000 2.414 313 S HA 0.038 4.508 4.470 0.000 0.000 0.227 313 S C 0.738 175.400 174.600 0.103 0.000 1.022 313 S CA 0.367 58.665 58.200 0.163 0.000 0.958 313 S CB -0.034 63.264 63.200 0.163 0.000 0.797 313 S HN 0.274 nan 8.310 nan 0.000 0.493 314 K N 1.428 121.800 120.400 -0.046 0.000 2.159 314 K HA 0.370 4.690 4.320 0.000 0.000 0.266 314 K C 0.714 177.150 176.600 -0.274 0.000 0.975 314 K CA -0.611 55.591 56.287 -0.143 0.000 0.865 314 K CB 1.398 33.759 32.500 -0.232 0.000 1.087 314 K HN 0.195 nan 8.250 nan 0.000 0.446 315 R N 1.551 121.731 120.500 -0.533 0.000 2.115 315 R HA -0.115 4.225 4.340 0.000 0.000 0.226 315 R C 1.145 177.195 176.300 -0.416 0.000 1.100 315 R CA 1.535 57.074 56.100 -0.935 0.000 0.980 315 R CB 0.107 29.820 30.300 -0.977 0.000 0.875 315 R HN 0.548 nan 8.270 nan 0.000 0.445 316 N N 0.122 118.664 118.700 -0.264 0.000 2.446 316 N HA 0.017 4.757 4.740 0.000 0.000 0.179 316 N C -0.179 175.228 175.510 -0.171 0.000 1.054 316 N CA 0.339 53.285 53.050 -0.174 0.000 0.905 316 N CB 0.203 38.618 38.487 -0.119 0.000 0.973 316 N HN 0.154 nan 8.380 nan 0.000 0.448 317 I N 1.089 121.540 120.570 -0.197 0.000 2.308 317 I HA 0.093 4.263 4.170 0.000 0.000 0.293 317 I C 0.677 176.617 176.117 -0.295 0.000 1.078 317 I CA -0.100 61.049 61.300 -0.251 0.000 1.292 317 I CB 1.050 38.898 38.000 -0.253 0.000 1.423 317 I HN 0.150 nan 8.210 nan 0.000 0.493 318 T N 2.162 116.478 114.554 -0.396 0.000 3.040 318 T HA 0.332 4.682 4.350 0.000 0.000 0.266 318 T C 0.741 175.081 174.700 -0.600 0.000 1.005 318 T CA -0.280 61.628 62.100 -0.320 0.000 0.906 318 T CB 0.334 69.117 68.868 -0.141 0.000 1.082 318 T HN 0.431 nan 8.240 nan 0.000 0.531 319 R N -0.044 119.856 120.500 -1.001 0.000 2.837 319 R HA 0.740 5.080 4.340 0.000 0.000 0.271 319 R C -1.817 173.654 176.300 -1.381 0.000 0.993 319 R CA -0.859 54.679 56.100 -0.938 0.000 0.931 319 R CB 1.717 31.776 30.300 -0.403 0.000 1.206 319 R HN 0.188 nan 8.270 nan 0.000 0.474 320 F N -0.231 119.568 119.950 -0.253 0.000 2.588 320 F HA 0.233 4.760 4.527 0.000 0.000 0.314 320 F C -0.506 174.972 175.800 -0.537 0.000 1.134 320 F CA -0.944 56.739 58.000 -0.529 0.000 0.961 320 F CB 2.043 40.814 39.000 -0.381 0.000 1.239 320 F HN 0.397 nan 8.300 nan 0.000 0.448 321 D N 2.768 122.756 120.400 -0.687 0.000 2.513 321 D HA 0.325 4.965 4.640 0.000 0.000 0.295 321 D C -1.142 175.011 176.300 -0.245 0.000 1.202 321 D CA -0.016 53.780 54.000 -0.339 0.000 0.849 321 D CB -0.112 40.554 40.800 -0.224 0.000 1.116 321 D HN 0.445 nan 8.370 nan 0.000 0.502 322 F N 1.121 121.113 119.950 0.071 0.000 2.798 322 F HA 0.201 4.728 4.527 0.000 0.000 0.333 322 F C 0.968 176.816 175.800 0.081 0.000 1.324 322 F CA -0.637 57.402 58.000 0.066 0.000 1.183 322 F CB 0.767 39.814 39.000 0.079 0.000 1.132 322 F HN 0.112 nan 8.300 nan 0.000 0.521 323 D N -0.093 120.333 120.400 0.043 0.000 2.367 323 D HA 0.031 4.671 4.640 0.000 0.000 0.207 323 D C 1.864 177.958 176.300 -0.343 0.000 1.034 323 D CA 0.412 54.256 54.000 -0.261 0.000 0.861 323 D CB -0.060 40.318 40.800 -0.703 0.000 0.943 323 D HN 0.245 nan 8.370 nan 0.000 0.515 324 A N 1.950 124.648 122.820 -0.203 0.000 1.892 324 A HA -0.118 4.202 4.320 0.000 0.000 0.218 324 A C -0.021 177.464 177.584 -0.165 0.000 1.188 324 A CA 1.589 53.487 52.037 -0.232 0.000 0.631 324 A CB -1.593 17.297 19.000 -0.185 0.000 0.822 324 A HN 0.262 nan 8.150 nan 0.000 0.447 325 P HA -0.100 nan 4.420 nan 0.000 0.220 325 P C 1.156 178.377 177.300 -0.131 0.000 1.148 325 P CA 0.810 63.877 63.100 -0.054 0.000 0.803 325 P CB -0.165 31.567 31.700 0.053 0.000 0.782 326 L N -2.386 118.698 121.223 -0.231 0.000 2.376 326 L HA 0.014 4.354 4.340 0.000 0.000 0.219 326 L C 2.253 179.074 176.870 -0.082 0.000 1.133 326 L CA 0.929 55.648 54.840 -0.201 0.000 0.816 326 L CB -0.800 41.127 42.059 -0.219 0.000 0.933 326 L HN -0.008 nan 8.230 nan 0.000 0.449 327 M N -0.412 119.117 119.600 -0.118 0.000 2.506 327 M HA 0.057 4.537 4.480 0.000 0.000 0.260 327 M C 0.560 176.853 176.300 -0.012 0.000 1.104 327 M CA 0.722 55.996 55.300 -0.043 0.000 1.112 327 M CB 0.160 32.697 32.600 -0.105 0.000 1.401 327 M HN 0.139 nan 8.290 nan 0.000 0.473 328 L N -0.252 120.953 121.223 -0.029 0.000 2.421 328 L HA 0.176 4.516 4.340 0.000 0.000 0.263 328 L C 1.336 178.207 176.870 0.002 0.000 1.122 328 L CA -0.301 54.534 54.840 -0.008 0.000 0.804 328 L CB 0.531 42.582 42.059 -0.013 0.000 1.150 328 L HN 0.006 nan 8.230 nan 0.000 0.457 329 K N -0.117 120.290 120.400 0.011 0.000 2.155 329 K HA 0.009 4.329 4.320 0.000 0.000 0.203 329 K C 0.239 176.840 176.600 0.002 0.000 1.052 329 K CA 0.910 57.204 56.287 0.012 0.000 0.948 329 K CB 0.319 32.830 32.500 0.017 0.000 0.728 329 K HN 0.674 nan 8.250 nan 0.000 0.448 330 T N 0.115 114.666 114.554 -0.005 0.000 2.907 330 T HA 0.104 4.454 4.350 0.000 0.000 0.292 330 T C -1.718 172.972 174.700 -0.016 0.000 1.043 330 T CA -0.806 61.286 62.100 -0.013 0.000 1.003 330 T CB 1.661 70.516 68.868 -0.021 0.000 1.084 330 T HN 0.017 nan 8.240 nan 0.000 0.483 331 D N 2.153 122.545 120.400 -0.014 0.000 2.380 331 D HA 0.207 4.847 4.640 0.000 0.000 0.230 331 D C 1.106 177.384 176.300 -0.037 0.000 1.154 331 D CA -0.624 53.376 54.000 0.001 0.000 0.859 331 D CB 0.908 41.720 40.800 0.021 0.000 1.045 331 D HN 0.328 nan 8.370 nan 0.000 0.495 332 V N 1.956 121.821 119.914 -0.081 0.000 3.577 332 V HA 0.414 4.534 4.120 0.000 0.000 0.294 332 V C -0.134 175.624 176.094 -0.559 0.000 1.317 332 V CA -0.025 62.107 62.300 -0.281 0.000 1.169 332 V CB -1.456 30.160 31.823 -0.346 0.000 1.011 332 V HN 0.245 nan 8.190 nan 0.000 0.426 333 F N 0.503 120.407 119.950 -0.076 0.000 2.588 333 F HA 0.597 5.124 4.527 0.000 0.000 0.310 333 F C -0.071 175.655 175.800 -0.123 0.000 1.082 333 F CA -0.937 56.979 58.000 -0.140 0.000 0.929 333 F CB 1.869 40.762 39.000 -0.178 0.000 1.254 333 F HN -0.036 nan 8.300 nan 0.000 0.455 334 N N 1.242 119.978 118.700 0.060 0.000 2.419 334 N HA 0.636 5.376 4.740 0.000 0.000 0.277 334 N C 0.109 175.598 175.510 -0.035 0.000 1.006 334 N CA 0.980 54.029 53.050 -0.002 0.000 0.923 334 N CB 1.396 39.869 38.487 -0.024 0.000 1.140 334 N HN 0.948 nan 8.380 nan 0.000 0.488 335 G N 2.041 110.829 108.800 -0.021 0.000 2.488 335 G HA2 0.299 4.259 3.960 0.000 0.000 0.237 335 G HA3 0.299 4.259 3.960 0.000 0.000 0.237 335 G C 0.418 175.292 174.900 -0.043 0.000 1.209 335 G CA 0.027 45.105 45.100 -0.035 0.000 0.929 335 G HN 1.665 nan 8.290 nan 0.000 0.578 336 G N -0.893 107.870 108.800 -0.062 0.000 2.562 336 G HA2 0.255 4.215 3.960 0.000 0.000 0.250 336 G HA3 0.255 4.215 3.960 0.000 0.000 0.250 336 G C 0.514 175.386 174.900 -0.046 0.000 1.269 336 G CA 1.360 46.420 45.100 -0.066 0.000 0.919 336 G HN 2.555 nan 8.290 nan 0.000 0.574 337 I N -0.624 119.896 120.570 -0.085 0.000 2.779 337 I HA 0.616 4.786 4.170 0.000 0.000 0.285 337 I C 0.902 176.932 176.117 -0.145 0.000 1.134 337 I CA 0.344 61.545 61.300 -0.166 0.000 1.398 337 I CB 1.087 38.910 38.000 -0.294 0.000 1.404 337 I HN 1.025 nan 8.210 nan 0.000 0.587 338 T N 1.917 116.369 114.554 -0.169 0.000 2.829 338 T HA 0.593 4.943 4.350 0.000 0.000 0.280 338 T C -0.739 173.882 174.700 -0.131 0.000 0.999 338 T CA -0.552 61.505 62.100 -0.072 0.000 0.983 338 T CB 0.742 69.587 68.868 -0.039 0.000 0.968 338 T HN 0.467 nan 8.240 nan 0.000 0.446 339 Y N 1.013 121.302 120.300 -0.019 0.000 2.352 339 Y HA 0.601 5.151 4.550 -0.000 0.000 0.326 339 Y C 0.993 176.879 175.900 -0.024 0.000 1.166 339 Y CA -0.737 57.356 58.100 -0.011 0.000 1.182 339 Y CB 1.990 40.476 38.460 0.044 0.000 1.216 339 Y HN 0.772 nan 8.280 nan 0.000 0.474 340 S N 2.026 117.789 115.700 0.105 0.000 2.312 340 S HA 0.534 5.004 4.470 0.000 0.000 0.173 340 S C 0.205 174.785 174.600 -0.034 0.000 1.488 340 S CA 0.127 58.345 58.200 0.030 0.000 1.239 340 S CB -0.654 62.537 63.200 -0.015 0.000 1.215 340 S HN 1.292 nan 8.310 nan 0.000 0.438 341 G N 3.657 112.435 108.800 -0.036 0.000 2.561 341 G HA2 -0.365 3.595 3.960 0.000 0.000 0.289 341 G HA3 -0.365 3.595 3.960 0.000 0.000 0.289 341 G C 1.211 175.784 174.900 -0.546 0.000 1.169 341 G CA 0.918 45.869 45.100 -0.249 0.000 0.980 341 G HN 1.732 nan 8.290 nan 0.000 0.550 342 S N -0.818 114.428 115.700 -0.758 0.000 2.436 342 S HA 0.206 4.676 4.470 0.000 0.000 0.228 342 S C 1.205 175.698 174.600 -0.178 0.000 1.014 342 S CA 1.769 59.587 58.200 -0.637 0.000 0.950 342 S CB -0.201 62.706 63.200 -0.488 0.000 0.784 342 S HN 1.161 nan 8.310 nan 0.000 0.504 343 T N 3.650 118.111 114.554 -0.155 0.000 2.751 343 T HA 0.349 4.699 4.350 0.000 0.000 0.290 343 T C -0.049 174.572 174.700 -0.132 0.000 0.919 343 T CA 0.009 62.034 62.100 -0.124 0.000 1.136 343 T CB -0.026 68.773 68.868 -0.115 0.000 0.875 343 T HN 0.298 nan 8.240 nan 0.000 0.532 344 I N 3.340 123.791 120.570 -0.198 0.000 2.301 344 I HA 0.169 4.339 4.170 0.000 0.000 0.292 344 I C 0.670 176.604 176.117 -0.306 0.000 1.046 344 I CA -0.274 60.833 61.300 -0.321 0.000 1.282 344 I CB 0.881 38.657 38.000 -0.373 0.000 1.409 344 I HN 0.511 nan 8.210 nan 0.000 0.484 345 S N 7.041 122.578 115.700 -0.272 0.000 2.541 345 S HA 0.525 4.995 4.470 0.000 0.000 0.283 345 S C 0.086 174.503 174.600 -0.304 0.000 1.196 345 S CA -0.749 57.298 58.200 -0.255 0.000 1.062 345 S CB 1.143 64.239 63.200 -0.172 0.000 1.009 345 S HN 0.377 nan 8.310 nan 0.000 0.502 346 M N 3.999 123.370 119.600 -0.382 0.000 2.274 346 M HA 0.402 4.882 4.480 0.000 0.000 0.344 346 M C -2.122 174.028 176.300 -0.249 0.000 1.161 346 M CA -2.700 52.307 55.300 -0.488 0.000 1.126 346 M CB -0.401 31.588 32.600 -1.017 0.000 1.522 346 M HN 0.346 nan 8.290 nan 0.000 0.461 347 P HA 0.363 nan 4.420 nan 0.000 0.279 347 P C 0.499 177.848 177.300 0.083 0.000 1.276 347 P CA -0.330 62.770 63.100 0.001 0.000 0.801 347 P CB 0.539 32.273 31.700 0.056 0.000 1.127 348 G N -0.506 108.335 108.800 0.068 0.000 2.833 348 G HA2 0.036 3.996 3.960 0.000 0.000 0.210 348 G HA3 0.036 3.996 3.960 0.000 0.000 0.210 348 G C 0.379 175.319 174.900 0.066 0.000 1.139 348 G CA -0.054 45.089 45.100 0.072 0.000 0.771 348 G HN 0.338 nan 8.290 nan 0.000 0.535 349 K N 1.207 121.646 120.400 0.065 0.000 2.295 349 K HA 0.274 4.594 4.320 0.000 0.000 0.270 349 K C -2.477 174.158 176.600 0.058 0.000 1.011 349 K CA -1.579 54.737 56.287 0.048 0.000 0.953 349 K CB 0.694 33.218 32.500 0.040 0.000 0.956 349 K HN -0.049 nan 8.250 nan 0.000 0.477 350 P HA -0.070 nan 4.420 nan 0.000 0.264 350 P C 0.243 177.553 177.300 0.017 0.000 1.183 350 P CA 0.865 63.966 63.100 0.003 0.000 0.763 350 P CB 0.539 32.219 31.700 -0.034 0.000 0.807 351 G N 1.735 110.544 108.800 0.015 0.000 2.584 351 G HA2 -0.268 3.692 3.960 0.000 0.000 0.229 351 G HA3 -0.268 3.692 3.960 0.000 0.000 0.229 351 G C 0.690 175.531 174.900 -0.098 0.000 1.320 351 G CA -0.167 44.930 45.100 -0.004 0.000 0.891 351 G HN 0.430 nan 8.290 nan 0.000 0.573 352 L N 1.334 122.441 121.223 -0.194 0.000 2.131 352 L HA 0.201 4.541 4.340 0.000 0.000 0.210 352 L C 2.661 179.429 176.870 -0.171 0.000 1.092 352 L CA 1.744 56.337 54.840 -0.413 0.000 0.759 352 L CB -0.767 41.157 42.059 -0.224 0.000 0.903 352 L HN 2.322 nan 8.230 nan 0.000 0.435 353 G N -0.036 108.736 108.800 -0.046 0.000 2.136 353 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 353 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 353 G C 0.241 175.102 174.900 -0.065 0.000 0.989 353 G CA -0.362 44.737 45.100 -0.002 0.000 0.682 353 G HN 0.174 nan 8.290 nan 0.000 0.522 354 I N 1.481 121.962 120.570 -0.149 0.000 2.347 354 I HA 0.225 4.395 4.170 0.000 0.000 0.294 354 I C 1.995 177.913 176.117 -0.331 0.000 1.090 354 I CA -0.293 60.804 61.300 -0.337 0.000 1.314 354 I CB 0.224 37.835 38.000 -0.649 0.000 1.423 354 I HN 0.091 nan 8.210 nan 0.000 0.503 355 I N 5.263 125.720 120.570 -0.188 0.000 2.226 355 I HA -0.105 4.065 4.170 0.000 0.000 0.245 355 I C 1.344 177.406 176.117 -0.093 0.000 1.100 355 I CA 1.158 62.416 61.300 -0.070 0.000 1.374 355 I CB -0.081 37.905 38.000 -0.025 0.000 1.057 355 I HN 0.806 nan 8.210 nan 0.000 0.413 356 G N -0.954 107.673 108.800 -0.289 0.000 2.352 356 G HA2 0.398 4.358 3.960 0.000 0.000 0.283 356 G HA3 0.398 4.358 3.960 0.000 0.000 0.283 356 G C -1.252 173.558 174.900 -0.150 0.000 1.308 356 G CA -0.446 44.454 45.100 -0.333 0.000 0.892 356 G HN 0.297 nan 8.290 nan 0.000 0.504 357 A N -0.301 122.478 122.820 -0.068 0.000 2.567 357 A HA 0.634 4.954 4.320 0.000 0.000 0.240 357 A C 1.256 178.761 177.584 -0.131 0.000 1.053 357 A CA 1.596 53.521 52.037 -0.187 0.000 0.755 357 A CB -0.269 18.677 19.000 -0.089 0.000 0.978 357 A HN 2.435 nan 8.150 nan 0.000 0.507 358 A N 2.128 124.838 122.820 -0.183 0.000 2.256 358 A HA 0.634 4.954 4.320 0.000 0.000 0.276 358 A C 0.210 177.749 177.584 -0.075 0.000 1.259 358 A CA -0.097 51.881 52.037 -0.098 0.000 0.813 358 A CB -0.104 18.841 19.000 -0.091 0.000 1.200 358 A HN 0.887 nan 8.150 nan 0.000 0.506 359 L N 0.000 121.194 121.223 -0.048 0.000 2.949 359 L HA 0.000 4.340 4.340 0.000 0.000 0.249 359 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 359 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502