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 2ax1_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQPE DATA SEQUENCE KGGRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRAW DATA SEQUENCE RHRARNVRAR LLSRGGRAAI CGKYLFNWAV KTKLKLTPIA AAGXLDLSSW DATA SEQUENCE FTAGYSGGDI YH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.570 174.600 -0.050 0.000 1.055 1 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 1 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 2 M N 3.178 122.742 119.600 -0.061 0.000 2.219 2 M HA 0.252 4.732 4.480 0.000 0.000 0.353 2 M C 1.919 178.104 176.300 -0.192 0.000 1.304 2 M CA 0.083 55.332 55.300 -0.086 0.000 1.115 2 M CB 0.704 33.272 32.600 -0.052 0.000 1.664 2 M HN 1.057 nan 8.290 nan 0.000 0.459 3 S N 3.512 119.026 115.700 -0.310 0.000 2.374 3 S HA -0.129 4.342 4.470 0.000 0.000 0.227 3 S C 0.179 174.351 174.600 -0.715 0.000 1.037 3 S CA 1.108 58.989 58.200 -0.531 0.000 1.024 3 S CB -0.232 62.556 63.200 -0.687 0.000 0.861 3 S HN 0.654 nan 8.310 nan 0.000 0.456 4 Y N -0.376 119.739 120.300 -0.308 0.000 2.562 4 Y HA 0.572 5.123 4.550 0.000 0.000 0.345 4 Y C -0.347 175.217 175.900 -0.559 0.000 1.045 4 Y CA -1.046 56.736 58.100 -0.531 0.000 1.028 4 Y CB 2.186 40.149 38.460 -0.829 0.000 1.297 4 Y HN -0.164 nan 8.280 nan 0.000 0.463 5 T N 1.637 115.903 114.554 -0.480 0.000 2.841 5 T HA 0.353 4.704 4.350 0.000 0.000 0.285 5 T C -1.426 173.030 174.700 -0.406 0.000 0.991 5 T CA -0.782 61.133 62.100 -0.308 0.000 0.966 5 T CB 0.404 69.203 68.868 -0.114 0.000 0.962 5 T HN 0.433 nan 8.240 nan 0.000 0.438 6 W N 1.641 122.990 121.300 0.081 0.000 2.551 6 W HA 0.385 5.045 4.660 0.000 0.000 0.330 6 W C 1.621 178.165 176.519 0.041 0.000 1.063 6 W CA -0.943 56.434 57.345 0.054 0.000 1.222 6 W CB 0.932 30.407 29.460 0.025 0.000 1.349 6 W HN 0.753 nan 8.180 nan 0.000 0.536 7 T N -1.818 112.905 114.554 0.282 0.000 3.043 7 T HA 0.245 4.595 4.350 0.000 0.000 0.263 7 T C 1.524 176.307 174.700 0.139 0.000 1.094 7 T CA 1.021 63.219 62.100 0.164 0.000 1.127 7 T CB -0.112 68.830 68.868 0.124 0.000 0.905 7 T HN 1.093 nan 8.240 nan 0.000 0.490 8 G N 1.320 110.213 108.800 0.154 0.000 2.307 8 G HA2 0.018 3.978 3.960 0.000 0.000 0.210 8 G HA3 0.018 3.978 3.960 0.000 0.000 0.210 8 G C 0.415 175.343 174.900 0.047 0.000 1.005 8 G CA -0.150 44.997 45.100 0.078 0.000 0.634 8 G HN 1.118 nan 8.290 nan 0.000 0.496 9 A N 1.145 124.005 122.820 0.068 0.000 2.483 9 A HA 0.602 4.922 4.320 0.000 0.000 0.238 9 A C 0.783 178.379 177.584 0.019 0.000 1.070 9 A CA 0.321 52.385 52.037 0.044 0.000 0.770 9 A CB 0.121 19.156 19.000 0.058 0.000 1.008 9 A HN 0.921 nan 8.150 nan 0.000 0.497 10 L N 1.834 123.054 121.223 -0.005 0.000 2.418 10 L HA 0.285 4.625 4.340 0.000 0.000 0.265 10 L C 0.092 176.945 176.870 -0.029 0.000 1.143 10 L CA -0.284 54.535 54.840 -0.036 0.000 0.809 10 L CB 0.718 42.758 42.059 -0.031 0.000 1.124 10 L HN 0.556 nan 8.230 nan 0.000 0.456 11 I N 1.833 122.366 120.570 -0.062 0.000 2.363 11 I HA 0.092 4.263 4.170 0.000 0.000 0.292 11 I C 0.500 176.605 176.117 -0.021 0.000 1.075 11 I CA -0.016 61.260 61.300 -0.040 0.000 1.333 11 I CB 0.836 38.791 38.000 -0.074 0.000 1.415 11 I HN 0.660 nan 8.210 nan 0.000 0.502 12 T N 4.983 119.536 114.554 -0.002 0.000 2.925 12 T HA 0.605 4.955 4.350 0.000 0.000 0.285 12 T C -2.517 172.196 174.700 0.020 0.000 1.021 12 T CA -2.053 60.051 62.100 0.007 0.000 1.042 12 T CB 1.900 70.773 68.868 0.007 0.000 1.037 12 T HN 0.270 nan 8.240 nan 0.000 0.481 13 P HA 0.277 nan 4.420 nan 0.000 0.279 13 P C 0.772 178.094 177.300 0.036 0.000 1.252 13 P CA -0.795 62.327 63.100 0.036 0.000 0.811 13 P CB 0.911 32.633 31.700 0.037 0.000 1.035 14 C N -0.257 119.070 119.300 0.044 0.000 2.791 14 C HA 0.768 5.228 4.460 0.000 0.000 0.270 14 C C 0.753 175.764 174.990 0.034 0.000 1.257 14 C CA -0.172 58.869 59.018 0.039 0.000 1.699 14 C CB -1.301 26.468 27.740 0.049 0.000 1.904 14 C HN 0.723 nan 8.230 nan 0.000 0.603 15 A N -0.028 122.815 122.820 0.038 0.000 2.583 15 A HA 0.720 5.040 4.320 0.000 0.000 0.292 15 A C -0.306 177.305 177.584 0.045 0.000 1.045 15 A CA 0.031 52.090 52.037 0.038 0.000 0.672 15 A CB -0.400 18.623 19.000 0.038 0.000 1.283 15 A HN 1.559 nan 8.150 nan 0.000 0.419 16 A N 0.661 123.507 122.820 0.044 0.000 2.587 16 A HA 0.436 4.756 4.320 0.000 0.000 0.235 16 A C 0.177 177.803 177.584 0.069 0.000 1.044 16 A CA 0.921 52.989 52.037 0.052 0.000 0.754 16 A CB -0.363 18.665 19.000 0.048 0.000 0.968 16 A HN 0.663 nan 8.150 nan 0.000 0.509 17 E N 1.416 121.663 120.200 0.078 0.000 2.183 17 E HA 0.361 4.711 4.350 0.000 0.000 0.271 17 E C -0.775 175.909 176.600 0.139 0.000 0.919 17 E CA -0.785 55.677 56.400 0.104 0.000 0.781 17 E CB 1.314 31.067 29.700 0.089 0.000 1.140 17 E HN 0.628 nan 8.360 nan 0.000 0.402 18 E N 1.127 121.452 120.200 0.208 0.000 2.249 18 E HA 0.136 4.486 4.350 0.000 0.000 0.280 18 E C 0.115 176.947 176.600 0.387 0.000 1.016 18 E CA -0.130 56.448 56.400 0.296 0.000 0.830 18 E CB 1.682 31.602 29.700 0.366 0.000 1.081 18 E HN 0.604 nan 8.360 nan 0.000 0.395 19 S N 1.577 117.493 115.700 0.361 0.000 2.589 19 S HA 0.207 4.677 4.470 0.000 0.000 0.235 19 S C 0.467 175.325 174.600 0.430 0.000 1.051 19 S CA -0.226 58.168 58.200 0.323 0.000 0.978 19 S CB 0.665 63.992 63.200 0.211 0.000 0.929 19 S HN 0.205 nan 8.310 nan 0.000 0.523 20 K N 0.949 121.612 120.400 0.440 0.000 2.259 20 K HA 0.533 4.853 4.320 0.000 0.000 0.249 20 K C -1.608 175.190 176.600 0.331 0.000 0.942 20 K CA -0.901 55.621 56.287 0.391 0.000 0.816 20 K CB 2.110 34.746 32.500 0.228 0.000 1.155 20 K HN 0.133 nan 8.250 nan 0.000 0.428 21 L N 4.963 126.384 121.223 0.330 0.000 2.313 21 L HA 0.241 4.581 4.340 0.000 0.000 0.282 21 L C -2.195 174.661 176.870 -0.023 0.000 1.092 21 L CA -1.305 53.591 54.840 0.094 0.000 0.831 21 L CB 0.209 42.418 42.059 0.250 0.000 1.159 21 L HN 0.452 nan 8.230 nan 0.000 0.442 22 P HA 0.159 nan 4.420 nan 0.000 0.274 22 P C -0.505 176.661 177.300 -0.224 0.000 1.237 22 P CA -0.317 62.676 63.100 -0.177 0.000 0.793 22 P CB 0.863 32.445 31.700 -0.196 0.000 0.977 23 I N 2.474 122.872 120.570 -0.287 0.000 2.421 23 I HA 0.137 4.307 4.170 0.000 0.000 0.291 23 I C 0.921 176.935 176.117 -0.171 0.000 1.089 23 I CA 0.240 61.351 61.300 -0.316 0.000 1.354 23 I CB -0.361 37.433 38.000 -0.344 0.000 1.413 23 I HN 0.354 nan 8.210 nan 0.000 0.513 24 N N 5.290 123.912 118.700 -0.129 0.000 2.260 24 N HA 0.335 5.075 4.740 0.000 0.000 0.293 24 N C 0.391 175.867 175.510 -0.057 0.000 1.058 24 N CA -0.306 52.688 53.050 -0.093 0.000 0.824 24 N CB 2.220 40.640 38.487 -0.112 0.000 1.551 24 N HN 0.550 nan 8.380 nan 0.000 0.475 25 A N 3.906 126.700 122.820 -0.045 0.000 1.917 25 A HA -0.126 4.194 4.320 0.000 0.000 0.219 25 A C 2.037 179.613 177.584 -0.013 0.000 1.182 25 A CA 1.312 53.333 52.037 -0.027 0.000 0.633 25 A CB -0.603 18.380 19.000 -0.028 0.000 0.819 25 A HN 0.723 nan 8.150 nan 0.000 0.448 26 L N 0.198 121.410 121.223 -0.018 0.000 2.056 26 L HA -0.176 4.164 4.340 0.000 0.000 0.207 26 L C 2.987 179.901 176.870 0.074 0.000 1.078 26 L CA 1.675 56.516 54.840 0.002 0.000 0.749 26 L CB -0.519 41.520 42.059 -0.034 0.000 0.901 26 L HN 0.624 nan 8.230 nan 0.000 0.433 27 S N -1.246 114.473 115.700 0.031 0.000 2.406 27 S HA -0.151 4.319 4.470 0.000 0.000 0.224 27 S C 1.752 176.369 174.600 0.028 0.000 1.030 27 S CA 0.786 59.003 58.200 0.028 0.000 0.958 27 S CB -0.567 62.628 63.200 -0.008 0.000 0.811 27 S HN 0.432 nan 8.310 nan 0.000 0.489 28 N N 1.957 120.672 118.700 0.025 0.000 2.381 28 N HA -0.119 4.621 4.740 0.000 0.000 0.182 28 N C 1.705 177.236 175.510 0.035 0.000 1.025 28 N CA 1.410 54.483 53.050 0.039 0.000 0.888 28 N CB -0.177 38.328 38.487 0.030 0.000 0.965 28 N HN 0.662 nan 8.380 nan 0.000 0.438 29 S N -0.052 115.672 115.700 0.041 0.000 2.481 29 S HA -0.074 4.396 4.470 0.000 0.000 0.231 29 S C 1.827 176.481 174.600 0.090 0.000 0.996 29 S CA 0.225 58.445 58.200 0.033 0.000 0.942 29 S CB -0.018 63.200 63.200 0.030 0.000 0.768 29 S HN 0.296 nan 8.310 nan 0.000 0.520 30 L N 0.056 121.345 121.223 0.109 0.000 2.286 30 L HA 0.578 4.918 4.340 0.000 0.000 0.203 30 L C 0.221 177.150 176.870 0.098 0.000 1.068 30 L CA 0.878 55.795 54.840 0.128 0.000 0.811 30 L CB 0.159 42.019 42.059 -0.331 0.000 0.989 30 L HN 0.479 nan 8.230 nan 0.000 0.467 31 L N -0.468 120.774 121.223 0.032 0.000 2.482 31 L HA 0.390 4.730 4.340 0.000 0.000 0.269 31 L C 0.576 177.463 176.870 0.027 0.000 0.967 31 L CA -0.423 54.427 54.840 0.017 0.000 0.851 31 L CB 1.487 43.557 42.059 0.020 0.000 1.242 31 L HN 0.025 nan 8.230 nan 0.000 0.404 32 R N 1.339 121.815 120.500 -0.040 0.000 2.100 32 R HA 0.073 4.413 4.340 0.000 0.000 0.220 32 R C 0.165 176.531 176.300 0.109 0.000 1.091 32 R CA 0.676 56.784 56.100 0.014 0.000 0.986 32 R CB -0.010 30.259 30.300 -0.053 0.000 0.888 32 R HN 0.647 nan 8.270 nan 0.000 0.444 33 H N 1.002 120.088 119.070 0.027 0.000 3.220 33 H HA -0.011 4.545 4.556 0.000 0.000 0.225 33 H C 0.866 176.164 175.328 -0.050 0.000 1.869 33 H CA -0.428 55.585 56.048 -0.059 0.000 1.428 33 H CB -0.107 29.638 29.762 -0.028 0.000 1.792 33 H HN 0.465 nan 8.280 nan 0.000 0.595 34 H N -0.296 118.872 119.070 0.164 0.000 2.422 34 H HA -0.167 4.389 4.556 0.000 0.000 0.298 34 H C 1.214 176.632 175.328 0.149 0.000 1.098 34 H CA 1.635 57.763 56.048 0.133 0.000 1.315 34 H CB -0.268 29.548 29.762 0.090 0.000 1.382 34 H HN 0.462 nan 8.280 nan 0.000 0.523 35 N N -0.011 118.613 118.700 -0.127 0.000 2.520 35 N HA -0.046 4.694 4.740 0.000 0.000 0.185 35 N C 1.173 176.739 175.510 0.095 0.000 1.068 35 N CA 1.011 54.079 53.050 0.030 0.000 0.911 35 N CB -0.048 38.395 38.487 -0.074 0.000 0.961 35 N HN 0.415 nan 8.380 nan 0.000 0.446 36 M N 0.215 119.877 119.600 0.105 0.000 2.506 36 M HA 0.041 4.521 4.480 0.000 0.000 0.260 36 M C -0.129 176.316 176.300 0.242 0.000 1.104 36 M CA 0.472 55.861 55.300 0.148 0.000 1.112 36 M CB 0.531 33.211 32.600 0.133 0.000 1.401 36 M HN -0.121 nan 8.290 nan 0.000 0.473 37 V N 1.061 121.127 119.914 0.254 0.000 2.439 37 V HA 0.303 4.423 4.120 0.000 0.000 0.282 37 V C -0.727 175.580 176.094 0.354 0.000 1.039 37 V CA -0.674 61.783 62.300 0.261 0.000 0.913 37 V CB 0.543 32.517 31.823 0.252 0.000 0.983 37 V HN 0.321 nan 8.190 nan 0.000 0.460 38 Y N 2.413 122.790 120.300 0.128 0.000 2.597 38 Y HA 0.906 5.456 4.550 0.000 0.000 0.340 38 Y C -0.496 175.326 175.900 -0.130 0.000 1.097 38 Y CA -1.369 56.782 58.100 0.086 0.000 1.037 38 Y CB 1.629 40.144 38.460 0.091 0.000 1.305 38 Y HN 0.689 nan 8.280 nan 0.000 0.463 39 A N 1.661 124.377 122.820 -0.173 0.000 2.342 39 A HA 0.660 4.980 4.320 0.000 0.000 0.323 39 A C -0.129 177.471 177.584 0.027 0.000 1.125 39 A CA -0.391 51.394 52.037 -0.419 0.000 0.785 39 A CB 0.551 19.102 19.000 -0.749 0.000 1.221 39 A HN 1.071 nan 8.150 nan 0.000 0.463 40 T N 0.178 114.762 114.554 0.051 0.000 2.918 40 T HA 0.556 4.906 4.350 0.000 0.000 0.302 40 T C 0.422 175.175 174.700 0.088 0.000 1.045 40 T CA 0.418 62.623 62.100 0.175 0.000 1.114 40 T CB 0.762 69.756 68.868 0.209 0.000 0.965 40 T HN 1.464 nan 8.240 nan 0.000 0.540 41 T N -1.734 112.874 114.554 0.091 0.000 2.804 41 T HA 0.482 4.832 4.350 0.000 0.000 0.290 41 T C 1.422 176.148 174.700 0.045 0.000 1.099 41 T CA -0.193 61.946 62.100 0.064 0.000 1.011 41 T CB 1.155 70.065 68.868 0.071 0.000 1.291 41 T HN 0.769 nan 8.240 nan 0.000 0.523 42 S N -0.106 115.615 115.700 0.034 0.000 2.469 42 S HA -0.090 4.380 4.470 0.000 0.000 0.238 42 S C 1.749 176.347 174.600 -0.003 0.000 0.998 42 S CA 0.301 58.509 58.200 0.013 0.000 0.957 42 S CB -0.696 62.513 63.200 0.014 0.000 0.764 42 S HN 0.708 nan 8.310 nan 0.000 0.514 43 R N 1.557 122.062 120.500 0.009 0.000 2.193 43 R HA -0.015 4.325 4.340 0.000 0.000 0.229 43 R C 1.959 178.249 176.300 -0.018 0.000 1.110 43 R CA 1.425 57.524 56.100 -0.002 0.000 0.988 43 R CB -0.439 29.868 30.300 0.011 0.000 0.871 43 R HN 0.724 nan 8.270 nan 0.000 0.458 44 S N -0.926 114.766 115.700 -0.013 0.000 2.554 44 S HA 0.274 4.744 4.470 0.000 0.000 0.226 44 S C 1.737 176.307 174.600 -0.050 0.000 0.980 44 S CA 0.103 58.287 58.200 -0.028 0.000 0.939 44 S CB 0.945 64.140 63.200 -0.009 0.000 0.832 44 S HN 0.246 nan 8.310 nan 0.000 0.486 45 A N 2.221 125.003 122.820 -0.062 0.000 1.927 45 A HA 0.051 4.371 4.320 0.000 0.000 0.220 45 A C 2.283 179.762 177.584 -0.174 0.000 1.185 45 A CA 1.858 53.832 52.037 -0.106 0.000 0.639 45 A CB -1.754 17.178 19.000 -0.115 0.000 0.820 45 A HN 0.697 nan 8.150 nan 0.000 0.451 46 G N -0.309 108.388 108.800 -0.170 0.000 2.442 46 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 46 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 46 G C 1.523 176.325 174.900 -0.163 0.000 1.141 46 G CA 1.074 46.050 45.100 -0.206 0.000 0.763 46 G HN 0.474 nan 8.290 nan 0.000 0.554 47 L N -0.421 120.740 121.223 -0.104 0.000 2.093 47 L HA -0.013 4.327 4.340 0.000 0.000 0.208 47 L C 2.908 179.743 176.870 -0.059 0.000 1.085 47 L CA 1.182 55.981 54.840 -0.068 0.000 0.755 47 L CB -0.333 41.697 42.059 -0.048 0.000 0.904 47 L HN 0.150 nan 8.230 nan 0.000 0.435 48 R N 0.507 120.965 120.500 -0.070 0.000 2.075 48 R HA -0.140 4.200 4.340 0.000 0.000 0.232 48 R C 2.264 178.524 176.300 -0.068 0.000 1.126 48 R CA 1.494 57.568 56.100 -0.043 0.000 0.963 48 R CB -0.370 29.908 30.300 -0.037 0.000 0.858 48 R HN 0.346 nan 8.270 nan 0.000 0.435 49 Q N 0.068 119.747 119.800 -0.201 0.000 2.112 49 Q HA -0.233 4.107 4.340 0.000 0.000 0.206 49 Q C 1.993 177.944 176.000 -0.083 0.000 0.987 49 Q CA 2.130 57.743 55.803 -0.317 0.000 0.858 49 Q CB -0.225 28.012 28.738 -0.835 0.000 0.905 49 Q HN 0.311 nan 8.270 nan 0.000 0.420 50 K N 1.199 121.556 120.400 -0.073 0.000 2.026 50 K HA -0.212 4.108 4.320 0.000 0.000 0.208 50 K C 2.077 178.750 176.600 0.121 0.000 1.048 50 K CA 1.440 57.746 56.287 0.032 0.000 0.929 50 K CB -0.011 32.491 32.500 0.003 0.000 0.713 50 K HN -0.032 nan 8.250 nan 0.000 0.439 51 K N 0.613 121.077 120.400 0.107 0.000 2.057 51 K HA -0.089 4.231 4.320 0.000 0.000 0.206 51 K C 1.752 178.541 176.600 0.314 0.000 1.050 51 K CA 1.492 57.881 56.287 0.171 0.000 0.935 51 K CB 0.079 32.650 32.500 0.118 0.000 0.715 51 K HN 0.225 nan 8.250 nan 0.000 0.439 52 V N -0.955 119.124 119.914 0.275 0.000 3.573 52 V HA 0.088 4.208 4.120 0.000 0.000 0.270 52 V C 0.151 176.393 176.094 0.247 0.000 1.221 52 V CA 0.281 62.779 62.300 0.330 0.000 1.163 52 V CB -0.115 31.874 31.823 0.277 0.000 0.847 52 V HN 0.019 nan 8.190 nan 0.000 0.468 53 T N 4.274 119.019 114.554 0.317 0.000 2.753 53 T HA 0.725 5.075 4.350 0.000 0.000 0.297 53 T C -0.756 174.100 174.700 0.260 0.000 0.981 53 T CA -0.044 62.220 62.100 0.273 0.000 0.956 53 T CB 0.380 69.529 68.868 0.469 0.000 0.936 53 T HN 0.646 nan 8.240 nan 0.000 0.463 54 F N -0.073 119.977 119.950 0.165 0.000 2.807 54 F HA 0.622 5.149 4.527 0.000 0.000 0.316 54 F C -1.338 174.495 175.800 0.055 0.000 1.162 54 F CA -1.717 56.341 58.000 0.097 0.000 0.910 54 F CB 0.658 39.707 39.000 0.081 0.000 1.314 54 F HN 0.240 nan 8.300 nan 0.000 0.454 55 D N 1.032 121.625 120.400 0.322 0.000 2.264 55 D HA 0.422 5.062 4.640 0.000 0.000 0.250 55 D C -0.692 175.769 176.300 0.268 0.000 1.113 55 D CA -0.055 54.055 54.000 0.183 0.000 0.871 55 D CB 0.903 41.774 40.800 0.119 0.000 1.167 55 D HN 0.558 nan 8.370 nan 0.000 0.447 56 R N 2.530 123.124 120.500 0.157 0.000 2.349 56 R HA 0.543 4.883 4.340 0.000 0.000 0.299 56 R C -0.689 175.658 176.300 0.078 0.000 1.027 56 R CA -0.373 55.823 56.100 0.160 0.000 0.958 56 R CB 0.849 31.204 30.300 0.091 0.000 1.047 56 R HN 0.442 nan 8.270 nan 0.000 0.468 57 L N 2.777 124.038 121.223 0.063 0.000 2.342 57 L HA 0.440 4.780 4.340 0.000 0.000 0.276 57 L C -0.535 176.339 176.870 0.006 0.000 0.997 57 L CA -0.436 54.417 54.840 0.022 0.000 0.838 57 L CB 1.666 43.732 42.059 0.011 0.000 1.224 57 L HN 0.498 nan 8.230 nan 0.000 0.416 58 Q N 3.194 122.989 119.800 -0.009 0.000 2.304 58 Q HA 0.627 4.967 4.340 0.000 0.000 0.270 58 Q C -1.883 174.094 176.000 -0.039 0.000 1.035 58 Q CA -0.563 55.227 55.803 -0.022 0.000 0.781 58 Q CB 2.760 31.477 28.738 -0.035 0.000 1.261 58 Q HN 0.421 nan 8.270 nan 0.000 0.444 59 V N 5.673 125.567 119.914 -0.033 0.000 2.482 59 V HA 0.422 4.542 4.120 0.000 0.000 0.295 59 V C -0.430 175.657 176.094 -0.011 0.000 1.026 59 V CA -0.628 61.651 62.300 -0.036 0.000 0.856 59 V CB 1.517 33.319 31.823 -0.035 0.000 1.001 59 V HN 0.764 nan 8.190 nan 0.000 0.424 60 L N 4.720 125.898 121.223 -0.075 0.000 2.360 60 L HA 0.756 5.096 4.340 0.000 0.000 0.271 60 L C -0.222 176.665 176.870 0.027 0.000 1.057 60 L CA -0.496 54.272 54.840 -0.121 0.000 0.803 60 L CB 1.621 43.440 42.059 -0.400 0.000 1.207 60 L HN 0.771 nan 8.230 nan 0.000 0.445 61 D N -1.608 118.877 120.400 0.142 0.000 2.714 61 D HA 0.195 4.835 4.640 0.000 0.000 0.278 61 D C 0.075 176.447 176.300 0.121 0.000 1.102 61 D CA -0.617 53.458 54.000 0.124 0.000 1.108 61 D CB 0.550 41.435 40.800 0.141 0.000 1.444 61 D HN 0.278 nan 8.370 nan 0.000 0.568 62 D N -1.084 119.329 120.400 0.022 0.000 2.123 62 D HA -0.169 4.471 4.640 0.000 0.000 0.196 62 D C 1.701 178.010 176.300 0.016 0.000 0.992 62 D CA 1.324 55.308 54.000 -0.026 0.000 0.833 62 D CB -0.250 40.473 40.800 -0.129 0.000 0.954 62 D HN 0.409 nan 8.370 nan 0.000 0.455 63 H N -0.589 118.545 119.070 0.106 0.000 2.352 63 H HA -0.159 4.397 4.556 0.000 0.000 0.299 63 H C 2.051 177.406 175.328 0.044 0.000 1.097 63 H CA 1.099 57.198 56.048 0.085 0.000 1.311 63 H CB -0.729 29.111 29.762 0.130 0.000 1.377 63 H HN 0.330 nan 8.280 nan 0.000 0.504 64 Y N 1.935 122.258 120.300 0.039 0.000 2.114 64 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 64 Y C 2.656 178.499 175.900 -0.095 0.000 1.143 64 Y CA 1.650 59.644 58.100 -0.177 0.000 1.135 64 Y CB -0.054 38.200 38.460 -0.344 0.000 0.980 64 Y HN -0.026 nan 8.280 nan 0.000 0.499 65 R N 0.102 120.682 120.500 0.133 0.000 2.096 65 R HA -0.151 4.189 4.340 0.000 0.000 0.235 65 R C 1.752 178.031 176.300 -0.034 0.000 1.127 65 R CA 1.432 57.559 56.100 0.045 0.000 0.968 65 R CB -0.376 29.980 30.300 0.093 0.000 0.861 65 R HN 0.410 nan 8.270 nan 0.000 0.440 66 D N 0.307 120.706 120.400 -0.002 0.000 2.097 66 D HA -0.123 4.517 4.640 0.000 0.000 0.195 66 D C 2.009 178.288 176.300 -0.035 0.000 0.989 66 D CA 1.111 55.112 54.000 0.001 0.000 0.827 66 D CB -0.248 40.582 40.800 0.050 0.000 0.966 66 D HN -0.003 nan 8.370 nan 0.000 0.456 67 V N 1.135 121.001 119.914 -0.079 0.000 2.343 67 V HA -0.206 3.914 4.120 0.000 0.000 0.247 67 V C 2.466 178.480 176.094 -0.133 0.000 1.051 67 V CA 1.008 63.243 62.300 -0.109 0.000 1.036 67 V CB -0.456 31.261 31.823 -0.177 0.000 0.654 67 V HN 0.130 nan 8.190 nan 0.000 0.451 68 L N 0.423 121.502 121.223 -0.241 0.000 2.012 68 L HA -0.182 4.159 4.340 0.000 0.000 0.210 68 L C 2.412 179.220 176.870 -0.104 0.000 1.073 68 L CA 2.091 56.798 54.840 -0.221 0.000 0.748 68 L CB -0.886 40.991 42.059 -0.303 0.000 0.891 68 L HN 0.214 nan 8.230 nan 0.000 0.431 69 K N -0.266 120.090 120.400 -0.073 0.000 2.032 69 K HA -0.231 4.089 4.320 0.000 0.000 0.209 69 K C 1.951 178.536 176.600 -0.024 0.000 1.048 69 K CA 2.088 58.353 56.287 -0.037 0.000 0.927 69 K CB -0.129 32.358 32.500 -0.021 0.000 0.712 69 K HN 0.541 nan 8.250 nan 0.000 0.441 70 E N 0.161 120.350 120.200 -0.018 0.000 2.077 70 E HA -0.191 4.159 4.350 0.000 0.000 0.193 70 E C 2.138 178.740 176.600 0.004 0.000 0.989 70 E CA 1.547 57.948 56.400 0.002 0.000 0.800 70 E CB -0.102 29.608 29.700 0.017 0.000 0.746 70 E HN 0.342 nan 8.360 nan 0.000 0.452 71 M N 0.518 120.118 119.600 -0.001 0.000 2.117 71 M HA -0.162 4.318 4.480 0.000 0.000 0.262 71 M C 2.129 178.412 176.300 -0.028 0.000 1.065 71 M CA 1.436 56.733 55.300 -0.005 0.000 1.114 71 M CB -0.113 32.485 32.600 -0.004 0.000 1.361 71 M HN -0.053 nan 8.290 nan 0.000 0.408 72 K N 0.328 120.709 120.400 -0.033 0.000 2.097 72 K HA -0.067 4.253 4.320 0.000 0.000 0.205 72 K C 2.135 178.725 176.600 -0.017 0.000 1.050 72 K CA 1.328 57.598 56.287 -0.028 0.000 0.938 72 K CB -0.276 32.207 32.500 -0.028 0.000 0.718 72 K HN 0.287 nan 8.250 nan 0.000 0.442 73 A N 1.949 124.761 122.820 -0.013 0.000 1.917 73 A HA -0.244 4.076 4.320 0.000 0.000 0.219 73 A C 1.917 179.496 177.584 -0.009 0.000 1.182 73 A CA 1.785 53.818 52.037 -0.007 0.000 0.633 73 A CB -0.332 18.667 19.000 -0.002 0.000 0.819 73 A HN 0.205 nan 8.150 nan 0.000 0.448 74 K N -0.555 119.836 120.400 -0.014 0.000 2.103 74 K HA 0.087 4.407 4.320 0.000 0.000 0.204 74 K C 2.190 178.774 176.600 -0.027 0.000 1.052 74 K CA 0.936 57.210 56.287 -0.021 0.000 0.945 74 K CB -0.250 32.232 32.500 -0.030 0.000 0.722 74 K HN 0.435 nan 8.250 nan 0.000 0.443 75 A N 0.702 123.506 122.820 -0.027 0.000 2.015 75 A HA -0.093 4.227 4.320 0.000 0.000 0.219 75 A C 1.981 179.562 177.584 -0.006 0.000 1.163 75 A CA 1.408 53.434 52.037 -0.019 0.000 0.646 75 A CB -0.356 18.638 19.000 -0.011 0.000 0.806 75 A HN 0.139 nan 8.150 nan 0.000 0.448 76 S N -0.264 115.433 115.700 -0.004 0.000 2.500 76 S HA -0.096 4.374 4.470 0.000 0.000 0.239 76 S C 1.852 176.452 174.600 0.000 0.000 0.989 76 S CA 1.575 59.776 58.200 0.001 0.000 0.951 76 S CB -0.423 62.778 63.200 0.001 0.000 0.759 76 S HN 0.895 nan 8.310 nan 0.000 0.523 77 T N -1.215 113.336 114.554 -0.005 0.000 3.086 77 T HA 0.265 4.615 4.350 0.000 0.000 0.250 77 T C 0.356 175.051 174.700 -0.008 0.000 1.074 77 T CA -0.201 61.895 62.100 -0.006 0.000 0.988 77 T CB -0.122 68.740 68.868 -0.009 0.000 0.988 77 T HN -0.011 nan 8.240 nan 0.000 0.530 78 V N 1.788 121.697 119.914 -0.008 0.000 2.509 78 V HA 0.492 4.612 4.120 0.000 0.000 0.284 78 V C -0.060 176.034 176.094 0.000 0.000 1.047 78 V CA -0.926 61.368 62.300 -0.011 0.000 0.952 78 V CB 1.497 33.309 31.823 -0.019 0.000 0.988 78 V HN 0.394 nan 8.190 nan 0.000 0.469 79 K N 3.392 123.792 120.400 -0.000 0.000 2.413 79 K HA 0.779 5.100 4.320 0.000 0.000 0.257 79 K C -0.826 175.779 176.600 0.008 0.000 0.946 79 K CA -0.411 55.881 56.287 0.008 0.000 0.823 79 K CB 1.638 34.143 32.500 0.009 0.000 1.109 79 K HN 0.837 nan 8.250 nan 0.000 0.427 80 A N 4.119 126.948 122.820 0.015 0.000 2.365 80 A HA 0.575 4.895 4.320 0.000 0.000 0.318 80 A C -1.026 176.576 177.584 0.031 0.000 1.091 80 A CA -0.918 51.130 52.037 0.017 0.000 0.763 80 A CB 1.063 20.068 19.000 0.008 0.000 1.248 80 A HN 0.642 nan 8.150 nan 0.000 0.442 81 K N 0.692 121.113 120.400 0.035 0.000 2.087 81 K HA 0.470 4.791 4.320 0.000 0.000 0.255 81 K C -1.054 175.575 176.600 0.047 0.000 0.988 81 K CA -0.672 55.637 56.287 0.038 0.000 0.915 81 K CB 1.748 34.267 32.500 0.031 0.000 1.043 81 K HN 0.521 nan 8.250 nan 0.000 0.457 82 L N 2.300 123.547 121.223 0.040 0.000 2.292 82 L HA 0.252 4.592 4.340 0.000 0.000 0.284 82 L C -0.850 176.005 176.870 -0.024 0.000 1.065 82 L CA -0.562 54.297 54.840 0.032 0.000 0.806 82 L CB 0.678 42.769 42.059 0.053 0.000 1.175 82 L HN 0.355 nan 8.230 nan 0.000 0.431 83 L N 3.615 124.806 121.223 -0.053 0.000 2.395 83 L HA 0.411 4.752 4.340 0.000 0.000 0.269 83 L C 0.541 177.295 176.870 -0.193 0.000 1.133 83 L CA 0.456 55.236 54.840 -0.100 0.000 0.812 83 L CB 1.316 43.317 42.059 -0.097 0.000 1.125 83 L HN 0.853 nan 8.230 nan 0.000 0.452 84 S N 1.406 117.004 115.700 -0.170 0.000 2.624 84 S HA 0.267 4.737 4.470 0.000 0.000 0.263 84 S C 1.269 175.724 174.600 -0.243 0.000 1.287 84 S CA -0.763 57.316 58.200 -0.201 0.000 0.990 84 S CB 0.944 64.066 63.200 -0.130 0.000 0.950 84 S HN 0.318 nan 8.310 nan 0.000 0.561 85 V N 1.424 121.173 119.914 -0.274 0.000 2.332 85 V HA -0.164 3.956 4.120 0.000 0.000 0.248 85 V C 2.579 178.557 176.094 -0.195 0.000 1.055 85 V CA 2.321 64.448 62.300 -0.288 0.000 1.038 85 V CB -1.399 30.214 31.823 -0.349 0.000 0.651 85 V HN 0.834 nan 8.190 nan 0.000 0.450 86 E N 0.383 120.493 120.200 -0.149 0.000 2.031 86 E HA -0.207 4.143 4.350 0.000 0.000 0.193 86 E C 2.209 178.736 176.600 -0.121 0.000 0.994 86 E CA 1.559 57.891 56.400 -0.115 0.000 0.800 86 E CB -0.344 29.304 29.700 -0.086 0.000 0.752 86 E HN 0.681 nan 8.360 nan 0.000 0.447 87 E N 0.259 120.380 120.200 -0.132 0.000 2.077 87 E HA -0.185 4.165 4.350 0.000 0.000 0.193 87 E C 2.041 178.528 176.600 -0.187 0.000 0.989 87 E CA 1.035 57.348 56.400 -0.146 0.000 0.800 87 E CB -0.196 29.420 29.700 -0.140 0.000 0.746 87 E HN 0.279 nan 8.360 nan 0.000 0.452 88 A N 0.761 123.466 122.820 -0.192 0.000 1.902 88 A HA -0.191 4.129 4.320 0.000 0.000 0.217 88 A C 2.428 179.918 177.584 -0.157 0.000 1.181 88 A CA 1.189 53.110 52.037 -0.194 0.000 0.623 88 A CB -0.863 18.031 19.000 -0.176 0.000 0.818 88 A HN 0.370 nan 8.150 nan 0.000 0.443 89 C N -0.189 119.028 119.300 -0.137 0.000 2.413 89 C HA -0.077 4.383 4.460 0.000 0.000 0.276 89 C C 2.630 177.557 174.990 -0.105 0.000 1.248 89 C CA 1.248 60.200 59.018 -0.109 0.000 1.742 89 C CB -0.776 26.902 27.740 -0.104 0.000 2.017 89 C HN 0.494 nan 8.230 nan 0.000 0.481 90 K N 0.850 121.187 120.400 -0.105 0.000 2.211 90 K HA 0.045 4.365 4.320 0.000 0.000 0.203 90 K C 1.554 178.123 176.600 -0.052 0.000 1.050 90 K CA 0.910 57.153 56.287 -0.074 0.000 0.945 90 K CB -0.510 31.950 32.500 -0.066 0.000 0.732 90 K HN 0.540 nan 8.250 nan 0.000 0.451 91 L N 1.192 122.345 121.223 -0.117 0.000 2.610 91 L HA -0.011 4.329 4.340 0.000 0.000 0.232 91 L C 0.342 177.157 176.870 -0.092 0.000 1.149 91 L CA 0.248 55.007 54.840 -0.135 0.000 0.872 91 L CB -0.282 41.590 42.059 -0.312 0.000 0.992 91 L HN -0.069 nan 8.230 nan 0.000 0.447 92 T N 1.516 116.010 114.554 -0.099 0.000 2.794 92 T HA 0.218 4.568 4.350 0.000 0.000 0.296 92 T C -2.300 172.267 174.700 -0.221 0.000 0.949 92 T CA -1.134 60.892 62.100 -0.123 0.000 1.101 92 T CB 1.097 69.899 68.868 -0.110 0.000 0.905 92 T HN -0.145 nan 8.240 nan 0.000 0.516 93 P HA 0.149 nan 4.420 nan 0.000 0.268 93 P C -1.885 175.142 177.300 -0.455 0.000 1.204 93 P CA -1.358 61.501 63.100 -0.401 0.000 0.768 93 P CB 0.280 31.888 31.700 -0.153 0.000 0.842 94 P HA -0.181 nan 4.420 nan 0.000 0.217 94 P C 0.612 177.568 177.300 -0.573 0.000 1.148 94 P CA 1.686 64.428 63.100 -0.597 0.000 0.828 94 P CB -0.121 31.169 31.700 -0.684 0.000 0.783 95 H N -2.250 116.705 119.070 -0.191 0.000 2.487 95 H HA 0.267 4.823 4.556 0.000 0.000 0.290 95 H C 0.477 175.729 175.328 -0.126 0.000 1.081 95 H CA -0.197 55.774 56.048 -0.128 0.000 1.116 95 H CB 0.052 29.756 29.762 -0.098 0.000 1.560 95 H HN 0.060 nan 8.280 nan 0.000 0.548 96 S N 1.094 116.743 115.700 -0.085 0.000 2.568 96 S HA 0.302 4.772 4.470 0.000 0.000 0.282 96 S C 0.692 175.238 174.600 -0.090 0.000 1.338 96 S CA -0.525 57.615 58.200 -0.101 0.000 1.045 96 S CB 0.431 63.563 63.200 -0.113 0.000 0.873 96 S HN 0.515 nan 8.310 nan 0.000 0.516 97 A N 4.346 127.091 122.820 -0.125 0.000 2.567 97 A HA 0.224 4.544 4.320 0.000 0.000 0.240 97 A C 0.541 178.085 177.584 -0.065 0.000 1.053 97 A CA -0.034 51.949 52.037 -0.090 0.000 0.755 97 A CB -0.238 18.686 19.000 -0.125 0.000 0.978 97 A HN 0.859 nan 8.150 nan 0.000 0.507 98 K N 2.256 122.617 120.400 -0.065 0.000 2.258 98 K HA 0.380 4.700 4.320 0.000 0.000 0.264 98 K C 0.369 176.868 176.600 -0.169 0.000 1.007 98 K CA 0.015 56.230 56.287 -0.121 0.000 0.941 98 K CB 0.559 32.995 32.500 -0.107 0.000 0.966 98 K HN 0.466 nan 8.250 nan 0.000 0.480 99 S N 0.060 115.544 115.700 -0.359 0.000 2.593 99 S HA 0.036 4.507 4.470 0.000 0.000 0.269 99 S C 0.736 175.134 174.600 -0.338 0.000 1.334 99 S CA -0.589 57.374 58.200 -0.395 0.000 1.015 99 S CB 0.568 63.234 63.200 -0.890 0.000 0.912 99 S HN 0.795 nan 8.310 nan 0.000 0.541 100 K N 1.488 121.672 120.400 -0.361 0.000 2.444 100 K HA 0.109 4.429 4.320 0.000 0.000 0.193 100 K C -0.059 176.200 176.600 -0.569 0.000 1.024 100 K CA 0.649 56.657 56.287 -0.464 0.000 1.077 100 K CB -0.208 31.963 32.500 -0.549 0.000 0.833 100 K HN 0.558 nan 8.250 nan 0.000 0.517 101 F N 1.631 121.480 119.950 -0.169 0.000 2.819 101 F HA 0.342 4.869 4.527 0.000 0.000 0.294 101 F C 0.882 176.602 175.800 -0.134 0.000 1.166 101 F CA -0.195 57.752 58.000 -0.089 0.000 1.374 101 F CB 0.887 39.900 39.000 0.023 0.000 0.956 101 F HN 0.257 nan 8.300 nan 0.000 0.509 102 G N 0.832 109.599 108.800 -0.055 0.000 2.204 102 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 102 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 102 G C -0.498 174.458 174.900 0.093 0.000 1.062 102 G CA 0.140 45.248 45.100 0.014 0.000 0.798 102 G HN 0.622 nan 8.290 nan 0.000 0.496 103 Y N -3.047 117.214 120.300 -0.067 0.000 2.677 103 Y HA 0.726 5.276 4.550 0.000 0.000 0.334 103 Y C 0.183 176.059 175.900 -0.041 0.000 1.196 103 Y CA -0.967 57.097 58.100 -0.060 0.000 1.059 103 Y CB 0.512 38.918 38.460 -0.090 0.000 1.315 103 Y HN 0.883 nan 8.280 nan 0.000 0.455 104 G N -0.159 108.718 108.800 0.129 0.000 3.015 104 G HA2 0.570 4.530 3.960 0.000 0.000 0.281 104 G HA3 0.570 4.530 3.960 0.000 0.000 0.281 104 G C 0.127 175.056 174.900 0.049 0.000 1.386 104 G CA -0.740 44.362 45.100 0.004 0.000 0.959 104 G HN 1.283 nan 8.290 nan 0.000 0.522 105 A N -0.222 122.579 122.820 -0.031 0.000 1.908 105 A HA -0.073 4.247 4.320 0.000 0.000 0.218 105 A C 2.146 179.679 177.584 -0.085 0.000 1.181 105 A CA 2.363 54.359 52.037 -0.069 0.000 0.627 105 A CB -0.523 18.393 19.000 -0.139 0.000 0.818 105 A HN 0.647 nan 8.150 nan 0.000 0.445 106 K N -0.429 119.917 120.400 -0.090 0.000 2.009 106 K HA -0.228 4.092 4.320 0.000 0.000 0.210 106 K C 1.398 177.969 176.600 -0.049 0.000 1.049 106 K CA 1.847 58.078 56.287 -0.093 0.000 0.929 106 K CB -0.326 32.125 32.500 -0.080 0.000 0.714 106 K HN 0.413 nan 8.250 nan 0.000 0.440 107 D N 0.499 120.898 120.400 -0.001 0.000 2.123 107 D HA -0.152 4.488 4.640 0.000 0.000 0.196 107 D C 2.052 178.345 176.300 -0.012 0.000 0.992 107 D CA 1.124 55.131 54.000 0.012 0.000 0.833 107 D CB -0.283 40.560 40.800 0.072 0.000 0.954 107 D HN 0.084 nan 8.370 nan 0.000 0.455 108 V N 1.266 121.190 119.914 0.017 0.000 2.295 108 V HA -0.242 3.879 4.120 0.000 0.000 0.246 108 V C 2.483 178.542 176.094 -0.058 0.000 1.049 108 V CA 1.656 63.946 62.300 -0.015 0.000 1.024 108 V CB -0.376 31.463 31.823 0.027 0.000 0.648 108 V HN 0.147 nan 8.190 nan 0.000 0.447 109 R N 0.233 120.688 120.500 -0.075 0.000 2.115 109 R HA -0.098 4.242 4.340 0.000 0.000 0.230 109 R C 1.915 178.171 176.300 -0.073 0.000 1.111 109 R CA 1.358 57.403 56.100 -0.092 0.000 0.976 109 R CB -0.366 29.855 30.300 -0.131 0.000 0.870 109 R HN 0.492 nan 8.270 nan 0.000 0.445 110 N N 0.633 119.296 118.700 -0.062 0.000 2.463 110 N HA 0.045 4.786 4.740 0.000 0.000 0.181 110 N C 0.278 175.759 175.510 -0.048 0.000 1.078 110 N CA 0.402 53.422 53.050 -0.050 0.000 0.902 110 N CB 0.166 38.628 38.487 -0.042 0.000 0.970 110 N HN 0.111 nan 8.380 nan 0.000 0.451 111 L N 0.614 121.802 121.223 -0.057 0.000 3.717 111 L HA -0.218 4.122 4.340 0.000 0.000 0.411 111 L C 0.081 176.919 176.870 -0.053 0.000 1.233 111 L CA -0.097 54.707 54.840 -0.060 0.000 0.917 111 L CB -2.534 39.493 42.059 -0.054 0.000 1.902 111 L HN 0.152 nan 8.230 nan 0.000 0.894 112 S N -1.122 114.546 115.700 -0.054 0.000 2.573 112 S HA 0.268 4.738 4.470 0.000 0.000 0.277 112 S C 1.510 176.080 174.600 -0.051 0.000 1.346 112 S CA -0.063 58.111 58.200 -0.044 0.000 1.034 112 S CB 1.693 64.871 63.200 -0.036 0.000 0.879 112 S HN 0.494 nan 8.310 nan 0.000 0.528 113 S N 2.289 117.972 115.700 -0.030 0.000 2.370 113 S HA -0.227 4.244 4.470 0.000 0.000 0.226 113 S C 1.733 176.320 174.600 -0.021 0.000 1.033 113 S CA 1.229 59.417 58.200 -0.020 0.000 1.011 113 S CB -0.689 62.506 63.200 -0.009 0.000 0.852 113 S HN 0.850 nan 8.310 nan 0.000 0.457 114 K N 1.792 122.182 120.400 -0.017 0.000 1.991 114 K HA -0.056 4.264 4.320 0.000 0.000 0.212 114 K C 2.434 178.964 176.600 -0.117 0.000 1.049 114 K CA 1.311 57.609 56.287 0.018 0.000 0.932 114 K CB -0.741 31.779 32.500 0.033 0.000 0.717 114 K HN 0.424 nan 8.250 nan 0.000 0.441 115 A N 0.610 123.218 122.820 -0.353 0.000 1.883 115 A HA -0.133 4.187 4.320 0.000 0.000 0.217 115 A C 2.277 179.612 177.584 -0.415 0.000 1.186 115 A CA 1.826 53.393 52.037 -0.783 0.000 0.624 115 A CB -0.751 17.962 19.000 -0.478 0.000 0.822 115 A HN 0.212 nan 8.150 nan 0.000 0.444 116 V N 0.936 120.735 119.914 -0.191 0.000 2.343 116 V HA -0.255 3.865 4.120 0.000 0.000 0.247 116 V C 2.306 178.408 176.094 0.013 0.000 1.051 116 V CA 2.134 64.377 62.300 -0.095 0.000 1.036 116 V CB -0.951 30.856 31.823 -0.026 0.000 0.654 116 V HN 0.559 nan 8.190 nan 0.000 0.451 117 N N -0.286 118.427 118.700 0.021 0.000 2.120 117 N HA -0.157 4.583 4.740 0.000 0.000 0.188 117 N C 1.772 177.264 175.510 -0.030 0.000 1.024 117 N CA 1.588 54.655 53.050 0.028 0.000 0.852 117 N CB -0.461 38.002 38.487 -0.041 0.000 1.003 117 N HN 0.600 nan 8.380 nan 0.000 0.424 118 H N 0.586 119.580 119.070 -0.126 0.000 2.387 118 H HA 0.114 4.670 4.556 0.000 0.000 0.299 118 H C 2.076 177.364 175.328 -0.068 0.000 1.090 118 H CA 0.960 56.940 56.048 -0.113 0.000 1.332 118 H CB -0.138 29.544 29.762 -0.134 0.000 1.386 118 H HN 0.166 nan 8.280 nan 0.000 0.516 119 I N -0.411 120.162 120.570 0.005 0.000 2.226 119 I HA -0.300 3.870 4.170 0.000 0.000 0.245 119 I C 1.899 178.008 176.117 -0.014 0.000 1.100 119 I CA 1.469 62.755 61.300 -0.024 0.000 1.374 119 I CB -0.264 37.649 38.000 -0.145 0.000 1.057 119 I HN 0.371 nan 8.210 nan 0.000 0.413 120 H N -0.200 118.880 119.070 0.017 0.000 2.389 120 H HA -0.114 4.442 4.556 0.000 0.000 0.299 120 H C 2.541 177.916 175.328 0.079 0.000 1.081 120 H CA 1.705 57.786 56.048 0.054 0.000 1.345 120 H CB 0.105 29.866 29.762 -0.000 0.000 1.393 120 H HN 0.189 nan 8.280 nan 0.000 0.520 121 S N -0.260 115.510 115.700 0.117 0.000 2.356 121 S HA -0.152 4.318 4.470 0.000 0.000 0.223 121 S C 2.408 177.032 174.600 0.040 0.000 1.032 121 S CA 1.201 59.418 58.200 0.028 0.000 1.005 121 S CB -0.291 62.855 63.200 -0.090 0.000 0.867 121 S HN 0.148 nan 8.310 nan 0.000 0.449 122 V N 1.087 121.034 119.914 0.056 0.000 2.343 122 V HA -0.182 3.938 4.120 0.000 0.000 0.247 122 V C 1.923 178.090 176.094 0.123 0.000 1.051 122 V CA 1.529 63.868 62.300 0.065 0.000 1.036 122 V CB -0.667 31.210 31.823 0.091 0.000 0.654 122 V HN 0.701 nan 8.190 nan 0.000 0.451 123 W N 1.322 122.613 121.300 -0.015 0.000 2.358 123 W HA -0.205 4.455 4.660 0.000 0.000 0.303 123 W C 2.506 179.028 176.519 0.005 0.000 1.208 123 W CA 2.158 59.499 57.345 -0.007 0.000 1.274 123 W CB -0.036 29.417 29.460 -0.011 0.000 1.138 123 W HN 0.258 nan 8.180 nan 0.000 0.515 124 K N 0.693 121.161 120.400 0.113 0.000 2.026 124 K HA -0.270 4.051 4.320 0.000 0.000 0.208 124 K C 1.744 178.293 176.600 -0.084 0.000 1.048 124 K CA 2.268 58.556 56.287 0.002 0.000 0.929 124 K CB -0.676 31.855 32.500 0.051 0.000 0.713 124 K HN -0.025 nan 8.250 nan 0.000 0.439 125 D N 0.365 120.731 120.400 -0.056 0.000 2.149 125 D HA -0.160 4.481 4.640 0.000 0.000 0.198 125 D C 2.014 178.244 176.300 -0.116 0.000 0.990 125 D CA 1.068 55.026 54.000 -0.070 0.000 0.839 125 D CB 0.030 40.802 40.800 -0.046 0.000 0.948 125 D HN 0.235 nan 8.370 nan 0.000 0.460 126 L N -0.165 120.957 121.223 -0.167 0.000 2.046 126 L HA -0.143 4.197 4.340 0.000 0.000 0.208 126 L C 2.458 179.153 176.870 -0.291 0.000 1.077 126 L CA 0.726 55.425 54.840 -0.235 0.000 0.747 126 L CB -0.340 41.531 42.059 -0.314 0.000 0.896 126 L HN 0.229 nan 8.230 nan 0.000 0.432 127 L N -0.932 120.069 121.223 -0.371 0.000 2.156 127 L HA -0.148 4.192 4.340 0.000 0.000 0.208 127 L C 2.362 179.127 176.870 -0.175 0.000 1.095 127 L CA 1.090 55.741 54.840 -0.315 0.000 0.770 127 L CB -0.396 41.454 42.059 -0.349 0.000 0.914 127 L HN 0.294 nan 8.230 nan 0.000 0.439 128 E N -0.750 119.368 120.200 -0.138 0.000 2.086 128 E HA -0.082 4.268 4.350 0.000 0.000 0.190 128 E C 0.417 176.972 176.600 -0.074 0.000 0.975 128 E CA 0.371 56.718 56.400 -0.088 0.000 0.813 128 E CB 0.241 29.902 29.700 -0.066 0.000 0.768 128 E HN 0.198 nan 8.360 nan 0.000 0.457 129 D N 0.523 120.876 120.400 -0.079 0.000 2.303 129 D HA 0.046 4.686 4.640 0.000 0.000 0.236 129 D C -0.146 176.111 176.300 -0.072 0.000 1.068 129 D CA -0.191 53.772 54.000 -0.061 0.000 0.830 129 D CB 1.418 42.190 40.800 -0.048 0.000 1.109 129 D HN -0.009 nan 8.370 nan 0.000 0.496 130 T N 0.511 115.029 114.554 -0.060 0.000 3.228 130 T HA 0.256 4.606 4.350 0.000 0.000 0.278 130 T C 0.895 175.569 174.700 -0.042 0.000 1.014 130 T CA -0.208 61.856 62.100 -0.061 0.000 0.904 130 T CB 0.131 68.965 68.868 -0.057 0.000 1.110 130 T HN 0.145 nan 8.240 nan 0.000 0.541 131 V N 0.158 120.053 119.914 -0.033 0.000 3.103 131 V HA 0.194 4.314 4.120 0.000 0.000 0.229 131 V C 1.025 177.115 176.094 -0.007 0.000 1.304 131 V CA 0.291 62.580 62.300 -0.018 0.000 1.298 131 V CB 0.031 31.845 31.823 -0.015 0.000 1.093 131 V HN 0.469 nan 8.190 nan 0.000 0.489 132 T N 4.187 118.736 114.554 -0.008 0.000 2.831 132 T HA 0.141 4.491 4.350 0.000 0.000 0.291 132 T C -2.426 172.281 174.700 0.011 0.000 0.981 132 T CA -0.323 61.781 62.100 0.006 0.000 1.174 132 T CB 0.505 69.376 68.868 0.005 0.000 0.929 132 T HN 0.174 nan 8.240 nan 0.000 0.532 133 P HA 0.147 nan 4.420 nan 0.000 0.264 133 P C -0.193 177.118 177.300 0.017 0.000 1.193 133 P CA -0.023 63.101 63.100 0.039 0.000 0.763 133 P CB 0.290 32.056 31.700 0.110 0.000 0.810 134 I N 2.759 123.323 120.570 -0.010 0.000 2.365 134 I HA 0.140 4.310 4.170 0.000 0.000 0.291 134 I C 0.952 177.064 176.117 -0.009 0.000 1.004 134 I CA -0.478 60.822 61.300 -0.001 0.000 1.311 134 I CB 0.695 38.688 38.000 -0.012 0.000 1.401 134 I HN 0.284 nan 8.210 nan 0.000 0.491 135 D N 4.509 124.918 120.400 0.015 0.000 2.423 135 D HA 0.178 4.819 4.640 0.000 0.000 0.238 135 D C -0.281 175.996 176.300 -0.039 0.000 1.142 135 D CA 0.348 54.342 54.000 -0.009 0.000 0.884 135 D CB 0.854 41.662 40.800 0.012 0.000 1.199 135 D HN 0.631 nan 8.370 nan 0.000 0.438 136 T N -0.999 113.502 114.554 -0.088 0.000 2.896 136 T HA 0.608 4.958 4.350 0.000 0.000 0.297 136 T C -0.417 174.141 174.700 -0.236 0.000 1.108 136 T CA -0.928 61.081 62.100 -0.153 0.000 1.004 136 T CB 1.496 70.290 68.868 -0.123 0.000 1.159 136 T HN 0.180 nan 8.240 nan 0.000 0.499 137 T N 2.231 116.499 114.554 -0.478 0.000 2.824 137 T HA 0.616 4.966 4.350 0.000 0.000 0.280 137 T C -0.514 173.902 174.700 -0.474 0.000 0.995 137 T CA -0.630 61.157 62.100 -0.522 0.000 1.009 137 T CB 0.821 69.206 68.868 -0.805 0.000 0.955 137 T HN 0.737 nan 8.240 nan 0.000 0.452 138 I N 4.197 124.650 120.570 -0.194 0.000 2.378 138 I HA 0.547 4.717 4.170 0.000 0.000 0.291 138 I C -1.075 175.045 176.117 0.004 0.000 0.992 138 I CA -0.797 60.472 61.300 -0.052 0.000 1.154 138 I CB 0.722 38.754 38.000 0.052 0.000 1.315 138 I HN 0.421 nan 8.210 nan 0.000 0.448 139 M N 6.112 125.757 119.600 0.076 0.000 2.631 139 M HA 0.532 5.012 4.480 0.000 0.000 0.288 139 M C -0.697 175.660 176.300 0.094 0.000 1.260 139 M CA -0.632 54.731 55.300 0.104 0.000 0.842 139 M CB 1.854 34.572 32.600 0.197 0.000 1.743 139 M HN 0.583 nan 8.290 nan 0.000 0.461 140 A N 1.717 124.578 122.820 0.069 0.000 2.274 140 A HA 0.551 4.871 4.320 0.000 0.000 0.309 140 A C -0.176 177.450 177.584 0.069 0.000 1.226 140 A CA -0.558 51.513 52.037 0.056 0.000 0.853 140 A CB 0.389 19.408 19.000 0.031 0.000 1.146 140 A HN 0.755 nan 8.150 nan 0.000 0.518 141 K N 1.684 122.128 120.400 0.073 0.000 2.295 141 K HA 0.116 4.436 4.320 0.000 0.000 0.270 141 K C -0.635 175.988 176.600 0.038 0.000 1.011 141 K CA 0.139 56.462 56.287 0.061 0.000 0.953 141 K CB 0.500 33.041 32.500 0.069 0.000 0.956 141 K HN 0.753 nan 8.250 nan 0.000 0.477 142 N N 2.490 121.192 118.700 0.003 0.000 2.609 142 N HA 0.101 4.841 4.740 0.000 0.000 0.234 142 N C -1.305 174.121 175.510 -0.140 0.000 1.001 142 N CA -0.291 52.734 53.050 -0.043 0.000 0.926 142 N CB 0.958 39.432 38.487 -0.022 0.000 1.130 142 N HN 0.381 nan 8.380 nan 0.000 0.510 143 E N 0.744 120.842 120.200 -0.170 0.000 2.256 143 E HA 0.459 4.810 4.350 0.000 0.000 0.267 143 E C -0.793 175.421 176.600 -0.643 0.000 0.892 143 E CA -0.991 55.189 56.400 -0.366 0.000 0.775 143 E CB 2.464 32.011 29.700 -0.256 0.000 1.207 143 E HN 0.075 nan 8.360 nan 0.000 0.420 144 V N 3.227 122.589 119.914 -0.920 0.000 2.472 144 V HA 0.490 4.610 4.120 0.000 0.000 0.290 144 V C -0.718 174.666 176.094 -1.182 0.000 1.037 144 V CA -0.202 61.509 62.300 -0.982 0.000 0.908 144 V CB 0.198 31.515 31.823 -0.844 0.000 0.985 144 V HN 0.528 nan 8.190 nan 0.000 0.454 145 F N 2.074 121.615 119.950 -0.680 0.000 2.715 145 F HA 0.601 5.128 4.527 0.000 0.000 0.318 145 F C -0.006 175.570 175.800 -0.373 0.000 1.141 145 F CA -0.722 56.994 58.000 -0.473 0.000 0.950 145 F CB 1.331 40.083 39.000 -0.415 0.000 1.374 145 F HN 0.556 nan 8.300 nan 0.000 0.477 146 C N 2.527 121.913 119.300 0.144 0.000 2.358 146 C HA 0.799 5.259 4.460 0.000 0.000 0.342 146 C C 0.106 175.303 174.990 0.345 0.000 1.234 146 C CA -0.718 58.418 59.018 0.197 0.000 1.969 146 C CB 0.157 27.969 27.740 0.120 0.000 2.346 146 C HN 0.753 nan 8.230 nan 0.000 0.525 147 V N 5.195 125.328 119.914 0.365 0.000 2.928 147 V HA 0.157 4.277 4.120 0.000 0.000 0.307 147 V C 0.374 176.545 176.094 0.128 0.000 1.105 147 V CA 0.145 62.587 62.300 0.237 0.000 1.223 147 V CB -0.083 31.792 31.823 0.087 0.000 0.930 147 V HN 0.961 nan 8.190 nan 0.000 0.499 148 Q N 5.427 125.267 119.800 0.067 0.000 2.386 148 Q HA 0.094 4.434 4.340 0.000 0.000 0.282 148 Q C -1.127 174.882 176.000 0.015 0.000 1.050 148 Q CA -0.469 55.349 55.803 0.026 0.000 0.918 148 Q CB 0.379 29.111 28.738 -0.010 0.000 1.266 148 Q HN 0.723 nan 8.270 nan 0.000 0.423 149 P HA -0.244 nan 4.420 nan 0.000 0.213 149 P C -0.374 176.924 177.300 -0.004 0.000 1.176 149 P CA 1.595 64.697 63.100 0.004 0.000 0.919 149 P CB -0.003 31.696 31.700 -0.001 0.000 0.791 150 E N 0.312 120.506 120.200 -0.010 0.000 2.408 150 E HA 0.057 4.407 4.350 0.000 0.000 0.259 150 E C 0.792 177.380 176.600 -0.019 0.000 1.110 150 E CA -0.326 56.066 56.400 -0.014 0.000 0.929 150 E CB -0.000 29.690 29.700 -0.016 0.000 0.971 150 E HN 0.075 nan 8.360 nan 0.000 0.438 151 K N 1.364 121.750 120.400 -0.022 0.000 2.795 151 K HA -0.036 4.284 4.320 0.000 0.000 0.223 151 K C 1.085 177.663 176.600 -0.036 0.000 0.965 151 K CA 0.463 56.733 56.287 -0.029 0.000 1.092 151 K CB -0.916 31.567 32.500 -0.028 0.000 0.900 151 K HN 0.735 nan 8.250 nan 0.000 0.483 152 G N 0.168 108.947 108.800 -0.035 0.000 2.625 152 G HA2 0.068 4.028 3.960 0.000 0.000 0.214 152 G HA3 0.068 4.028 3.960 0.000 0.000 0.214 152 G C 0.707 175.571 174.900 -0.059 0.000 1.132 152 G CA 0.382 45.457 45.100 -0.041 0.000 0.782 152 G HN 0.661 nan 8.290 nan 0.000 0.538 153 G N -0.388 108.370 108.800 -0.071 0.000 2.484 153 G HA2 -0.171 3.789 3.960 0.000 0.000 0.225 153 G HA3 -0.171 3.789 3.960 0.000 0.000 0.225 153 G C -0.216 174.584 174.900 -0.166 0.000 1.250 153 G CA -0.322 44.708 45.100 -0.116 0.000 0.926 153 G HN 0.647 nan 8.290 nan 0.000 0.581 154 R N 0.127 120.474 120.500 -0.254 0.000 2.828 154 R HA 0.615 4.955 4.340 0.000 0.000 0.264 154 R C -0.342 175.872 176.300 -0.144 0.000 1.022 154 R CA -0.903 54.974 56.100 -0.371 0.000 1.021 154 R CB 1.460 31.228 30.300 -0.887 0.000 1.163 154 R HN 0.472 nan 8.270 nan 0.000 0.494 155 K N 1.741 122.134 120.400 -0.012 0.000 2.205 155 K HA 0.271 4.591 4.320 0.000 0.000 0.279 155 K C -2.304 174.302 176.600 0.010 0.000 1.027 155 K CA -1.614 54.636 56.287 -0.061 0.000 0.932 155 K CB 0.732 33.075 32.500 -0.261 0.000 1.032 155 K HN 0.246 nan 8.250 nan 0.000 0.466 156 P HA -0.014 nan 4.420 nan 0.000 0.269 156 P C -0.981 176.344 177.300 0.042 0.000 1.215 156 P CA -0.232 62.873 63.100 0.008 0.000 0.780 156 P CB 0.680 32.372 31.700 -0.013 0.000 0.898 157 A N 3.325 126.180 122.820 0.057 0.000 2.462 157 A HA 0.150 4.470 4.320 0.000 0.000 0.243 157 A C 0.457 178.080 177.584 0.064 0.000 1.076 157 A CA -0.009 52.076 52.037 0.080 0.000 0.773 157 A CB -0.129 18.910 19.000 0.065 0.000 1.010 157 A HN 0.469 nan 8.150 nan 0.000 0.493 158 R N 0.484 121.040 120.500 0.093 0.000 2.560 158 R HA 0.502 4.842 4.340 0.000 0.000 0.270 158 R C -0.765 175.585 176.300 0.084 0.000 1.074 158 R CA -0.295 55.860 56.100 0.092 0.000 1.140 158 R CB 0.523 30.895 30.300 0.120 0.000 1.073 158 R HN 0.666 nan 8.270 nan 0.000 0.527 159 L N 2.591 123.866 121.223 0.087 0.000 2.317 159 L HA 0.501 4.841 4.340 0.000 0.000 0.281 159 L C -0.475 176.476 176.870 0.135 0.000 1.024 159 L CA -0.940 53.954 54.840 0.090 0.000 0.810 159 L CB 1.480 43.572 42.059 0.055 0.000 1.240 159 L HN 0.449 nan 8.230 nan 0.000 0.427 160 I N 3.031 123.695 120.570 0.158 0.000 2.433 160 I HA 0.501 4.671 4.170 0.000 0.000 0.292 160 I C -0.810 175.451 176.117 0.240 0.000 1.001 160 I CA -0.331 61.100 61.300 0.218 0.000 1.119 160 I CB 1.848 39.995 38.000 0.245 0.000 1.289 160 I HN 0.212 nan 8.210 nan 0.000 0.438 161 V N 8.844 128.899 119.914 0.234 0.000 2.444 161 V HA 0.584 4.704 4.120 0.000 0.000 0.294 161 V C -0.744 175.472 176.094 0.203 0.000 1.022 161 V CA -0.488 61.887 62.300 0.126 0.000 0.850 161 V CB 1.008 32.902 31.823 0.118 0.000 0.992 161 V HN 0.603 nan 8.190 nan 0.000 0.426 162 F N 4.889 124.883 119.950 0.073 0.000 2.613 162 F HA 0.960 5.487 4.527 0.000 0.000 0.310 162 F C -3.061 172.777 175.800 0.063 0.000 1.085 162 F CA -2.629 55.414 58.000 0.073 0.000 0.945 162 F CB 1.813 40.851 39.000 0.063 0.000 1.298 162 F HN 0.295 nan 8.300 nan 0.000 0.455 163 P HA 0.200 nan 4.420 nan 0.000 0.281 163 P C -1.122 176.327 177.300 0.249 0.000 1.281 163 P CA -0.196 62.996 63.100 0.152 0.000 0.811 163 P CB 1.312 33.097 31.700 0.142 0.000 1.154 164 D N -0.644 119.865 120.400 0.181 0.000 2.419 164 D HA -0.071 4.569 4.640 0.000 0.000 0.236 164 D C 1.389 177.800 176.300 0.184 0.000 1.165 164 D CA -0.260 53.855 54.000 0.192 0.000 0.882 164 D CB 0.303 41.239 40.800 0.227 0.000 1.201 164 D HN 0.108 nan 8.370 nan 0.000 0.443 165 L N 3.641 124.939 121.223 0.126 0.000 2.021 165 L HA -0.066 4.274 4.340 0.000 0.000 0.215 165 L C 2.065 179.035 176.870 0.165 0.000 1.074 165 L CA 2.677 57.575 54.840 0.097 0.000 0.760 165 L CB -1.200 40.857 42.059 -0.003 0.000 0.889 165 L HN 0.674 nan 8.230 nan 0.000 0.433 166 G N -1.322 107.620 108.800 0.237 0.000 2.442 166 G HA2 -0.208 3.753 3.960 0.000 0.000 0.219 166 G HA3 -0.208 3.753 3.960 0.000 0.000 0.219 166 G C 1.537 176.550 174.900 0.189 0.000 1.141 166 G CA 1.090 46.359 45.100 0.282 0.000 0.763 166 G HN 0.379 nan 8.290 nan 0.000 0.554 167 V N 0.669 120.690 119.914 0.178 0.000 2.427 167 V HA -0.135 3.985 4.120 0.000 0.000 0.248 167 V C 2.915 179.100 176.094 0.152 0.000 1.051 167 V CA 1.772 64.163 62.300 0.152 0.000 1.048 167 V CB -0.418 31.487 31.823 0.137 0.000 0.666 167 V HN 0.337 nan 8.190 nan 0.000 0.456 168 R N -0.268 120.321 120.500 0.149 0.000 2.081 168 R HA -0.114 4.226 4.340 0.000 0.000 0.235 168 R C 2.240 178.603 176.300 0.106 0.000 1.131 168 R CA 1.411 57.591 56.100 0.133 0.000 0.960 168 R CB -0.652 29.713 30.300 0.110 0.000 0.856 168 R HN 0.419 nan 8.270 nan 0.000 0.436 169 V N 0.626 120.592 119.914 0.087 0.000 2.343 169 V HA -0.301 3.819 4.120 0.000 0.000 0.247 169 V C 2.503 178.621 176.094 0.040 0.000 1.051 169 V CA 1.611 63.931 62.300 0.034 0.000 1.036 169 V CB -0.496 31.335 31.823 0.015 0.000 0.654 169 V HN 0.448 nan 8.190 nan 0.000 0.451 170 C N -0.225 119.143 119.300 0.114 0.000 2.422 170 C HA -0.125 4.335 4.460 0.000 0.000 0.279 170 C C 2.652 177.802 174.990 0.267 0.000 1.305 170 C CA 0.781 59.935 59.018 0.227 0.000 1.757 170 C CB -1.025 26.940 27.740 0.375 0.000 1.962 170 C HN 0.620 nan 8.230 nan 0.000 0.499 171 E N 0.875 121.200 120.200 0.208 0.000 2.077 171 E HA -0.194 4.156 4.350 0.000 0.000 0.193 171 E C 2.184 178.903 176.600 0.197 0.000 0.989 171 E CA 1.087 57.623 56.400 0.227 0.000 0.800 171 E CB -0.111 29.732 29.700 0.238 0.000 0.746 171 E HN 0.648 nan 8.360 nan 0.000 0.452 172 K N 0.435 120.921 120.400 0.144 0.000 2.026 172 K HA -0.128 4.192 4.320 0.000 0.000 0.208 172 K C 2.255 178.908 176.600 0.089 0.000 1.048 172 K CA 1.449 57.814 56.287 0.130 0.000 0.929 172 K CB -0.197 32.309 32.500 0.011 0.000 0.713 172 K HN 0.146 nan 8.250 nan 0.000 0.439 173 M N 0.563 120.157 119.600 -0.009 0.000 2.080 173 M HA -0.192 4.288 4.480 0.000 0.000 0.260 173 M C 2.521 178.834 176.300 0.020 0.000 1.068 173 M CA 1.865 57.086 55.300 -0.133 0.000 1.109 173 M CB -0.520 31.788 32.600 -0.487 0.000 1.342 173 M HN 0.247 nan 8.290 nan 0.000 0.405 174 A N -0.302 122.645 122.820 0.212 0.000 1.898 174 A HA 0.056 4.376 4.320 0.000 0.000 0.214 174 A C 1.897 179.580 177.584 0.164 0.000 1.183 174 A CA 1.100 53.320 52.037 0.305 0.000 0.622 174 A CB -0.260 18.991 19.000 0.418 0.000 0.824 174 A HN 0.476 nan 8.150 nan 0.000 0.444 175 L N -2.731 118.573 121.223 0.135 0.000 2.817 175 L HA 0.193 4.533 4.340 0.000 0.000 0.248 175 L C 1.881 178.774 176.870 0.037 0.000 1.133 175 L CA 0.003 54.861 54.840 0.029 0.000 0.935 175 L CB -0.011 42.025 42.059 -0.038 0.000 1.266 175 L HN 0.482 nan 8.230 nan 0.000 0.535 176 Y N 1.538 121.850 120.300 0.019 0.000 2.081 176 Y HA -0.381 4.170 4.550 0.000 0.000 0.280 176 Y C 2.253 178.180 175.900 0.044 0.000 1.163 176 Y CA 2.373 60.501 58.100 0.046 0.000 1.135 176 Y CB 0.041 38.521 38.460 0.033 0.000 0.970 176 Y HN 0.242 nan 8.280 nan 0.000 0.498 177 D N -0.796 119.670 120.400 0.110 0.000 2.144 177 D HA -0.167 4.473 4.640 0.000 0.000 0.199 177 D C 2.161 178.409 176.300 -0.086 0.000 0.984 177 D CA 1.455 55.466 54.000 0.018 0.000 0.834 177 D CB -0.197 40.649 40.800 0.078 0.000 0.955 177 D HN 0.272 nan 8.370 nan 0.000 0.465 178 V N 0.443 120.299 119.914 -0.096 0.000 2.261 178 V HA -0.227 3.893 4.120 0.000 0.000 0.246 178 V C 2.718 178.689 176.094 -0.204 0.000 1.047 178 V CA 1.801 64.013 62.300 -0.145 0.000 1.015 178 V CB -0.792 30.905 31.823 -0.209 0.000 0.642 178 V HN 0.331 nan 8.190 nan 0.000 0.446 179 V N -2.182 117.582 119.914 -0.251 0.000 2.759 179 V HA -0.131 3.989 4.120 0.000 0.000 0.256 179 V C 2.060 177.977 176.094 -0.294 0.000 1.080 179 V CA 2.190 64.331 62.300 -0.264 0.000 1.101 179 V CB -0.598 31.083 31.823 -0.237 0.000 0.698 179 V HN 0.462 nan 8.190 nan 0.000 0.477 180 S N 0.836 116.362 115.700 -0.289 0.000 2.458 180 S HA -0.033 4.437 4.470 0.000 0.000 0.223 180 S C 1.931 176.436 174.600 -0.158 0.000 1.019 180 S CA 1.443 59.501 58.200 -0.237 0.000 0.937 180 S CB 0.019 63.044 63.200 -0.292 0.000 0.788 180 S HN 0.953 nan 8.310 nan 0.000 0.511 181 T N -1.053 113.406 114.554 -0.159 0.000 2.987 181 T HA 0.243 4.593 4.350 0.000 0.000 0.248 181 T C 1.614 176.215 174.700 -0.165 0.000 0.997 181 T CA -0.069 61.955 62.100 -0.128 0.000 1.013 181 T CB -0.465 68.357 68.868 -0.075 0.000 1.077 181 T HN 0.139 nan 8.240 nan 0.000 0.483 182 L N 2.592 123.713 121.223 -0.170 0.000 2.046 182 L HA 0.222 4.562 4.340 0.000 0.000 0.208 182 L C -0.972 175.740 176.870 -0.263 0.000 1.077 182 L CA 1.755 56.499 54.840 -0.160 0.000 0.747 182 L CB -0.985 41.026 42.059 -0.080 0.000 0.896 182 L HN 0.126 nan 8.230 nan 0.000 0.432 183 P HA -0.223 nan 4.420 nan 0.000 0.215 183 P C 1.500 178.354 177.300 -0.743 0.000 1.157 183 P CA 1.398 64.066 63.100 -0.721 0.000 0.868 183 P CB -0.142 30.778 31.700 -1.299 0.000 0.788 184 Q N -0.209 119.200 119.800 -0.652 0.000 2.124 184 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 184 Q C 1.983 177.858 176.000 -0.209 0.000 0.977 184 Q CA 1.457 57.071 55.803 -0.316 0.000 0.850 184 Q CB -0.538 28.114 28.738 -0.144 0.000 0.901 184 Q HN 0.085 nan 8.270 nan 0.000 0.429 185 V N -0.038 119.759 119.914 -0.194 0.000 2.358 185 V HA -0.208 3.912 4.120 0.000 0.000 0.246 185 V C 2.440 178.452 176.094 -0.136 0.000 1.047 185 V CA 1.315 63.538 62.300 -0.128 0.000 1.035 185 V CB -0.433 31.331 31.823 -0.099 0.000 0.658 185 V HN 0.136 nan 8.190 nan 0.000 0.452 186 V N -0.538 119.264 119.914 -0.187 0.000 2.307 186 V HA -0.220 3.900 4.120 0.000 0.000 0.245 186 V C 2.123 178.059 176.094 -0.264 0.000 1.045 186 V CA 2.244 64.430 62.300 -0.190 0.000 1.024 186 V CB -0.450 31.250 31.823 -0.204 0.000 0.651 186 V HN 0.469 nan 8.190 nan 0.000 0.449 187 M N -1.213 118.155 119.600 -0.386 0.000 2.465 187 M HA 0.345 4.825 4.480 0.000 0.000 0.249 187 M C 1.437 177.625 176.300 -0.186 0.000 1.130 187 M CA 0.800 55.789 55.300 -0.519 0.000 1.067 187 M CB 0.297 32.446 32.600 -0.751 0.000 1.394 187 M HN 0.492 nan 8.290 nan 0.000 0.483 188 G N 1.548 110.274 108.800 -0.122 0.000 2.583 188 G HA2 -0.378 3.582 3.960 0.000 0.000 0.292 188 G HA3 -0.378 3.582 3.960 0.000 0.000 0.292 188 G C 0.773 175.655 174.900 -0.030 0.000 1.203 188 G CA 0.677 45.751 45.100 -0.042 0.000 0.987 188 G HN 0.518 nan 8.290 nan 0.000 0.554 189 S N -0.480 115.232 115.700 0.021 0.000 2.507 189 S HA 0.118 4.588 4.470 0.000 0.000 0.235 189 S C 2.156 176.691 174.600 -0.108 0.000 0.988 189 S CA 1.884 60.069 58.200 -0.024 0.000 0.944 189 S CB -0.044 63.247 63.200 0.152 0.000 0.762 189 S HN 1.065 nan 8.310 nan 0.000 0.526 190 S N 0.195 115.920 115.700 0.042 0.000 2.489 190 S HA 0.127 4.597 4.470 0.000 0.000 0.228 190 S C 0.211 174.833 174.600 0.037 0.000 0.995 190 S CA -0.122 58.141 58.200 0.104 0.000 0.934 190 S CB -0.400 62.976 63.200 0.293 0.000 0.771 190 S HN 0.712 nan 8.310 nan 0.000 0.522 191 Y N 2.892 123.085 120.300 -0.177 0.000 2.531 191 Y HA 0.459 5.009 4.550 0.000 0.000 0.347 191 Y C 1.226 176.962 175.900 -0.274 0.000 1.024 191 Y CA -1.307 56.663 58.100 -0.218 0.000 1.306 191 Y CB 0.129 38.453 38.460 -0.226 0.000 1.149 191 Y HN 0.051 nan 8.280 nan 0.000 0.527 192 G N 4.520 112.887 108.800 -0.722 0.000 2.511 192 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 192 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 192 G C 1.033 175.467 174.900 -0.777 0.000 1.133 192 G CA 0.021 44.759 45.100 -0.603 0.000 0.792 192 G HN 0.698 nan 8.290 nan 0.000 0.539 193 F N 1.108 120.423 119.950 -1.058 0.000 2.802 193 F HA 0.053 4.581 4.527 0.000 0.000 0.300 193 F C 2.758 178.390 175.800 -0.279 0.000 1.168 193 F CA 0.768 58.268 58.000 -0.834 0.000 1.433 193 F CB 0.231 38.674 39.000 -0.929 0.000 1.115 193 F HN 0.303 nan 8.300 nan 0.000 0.582 194 Q N -0.471 119.148 119.800 -0.301 0.000 2.425 194 Q HA 0.011 4.351 4.340 0.000 0.000 0.204 194 Q C -0.575 175.286 176.000 -0.230 0.000 0.933 194 Q CA 0.419 56.099 55.803 -0.204 0.000 0.939 194 Q CB -0.178 28.325 28.738 -0.391 0.000 1.044 194 Q HN 0.398 nan 8.270 nan 0.000 0.513 195 Y N 1.589 121.931 120.300 0.070 0.000 2.387 195 Y HA 0.342 4.892 4.550 0.000 0.000 0.336 195 Y C 0.586 176.434 175.900 -0.087 0.000 1.067 195 Y CA -1.072 57.017 58.100 -0.019 0.000 1.114 195 Y CB 1.592 39.983 38.460 -0.114 0.000 1.208 195 Y HN 0.075 nan 8.280 nan 0.000 0.458 196 S N 1.780 117.308 115.700 -0.288 0.000 2.655 196 S HA 0.286 4.756 4.470 0.000 0.000 0.265 196 S C -2.129 172.170 174.600 -0.503 0.000 1.240 196 S CA -1.197 56.316 58.200 -1.145 0.000 0.986 196 S CB 1.399 63.893 63.200 -1.176 0.000 0.985 196 S HN 0.415 nan 8.310 nan 0.000 0.562 197 P HA 0.011 nan 4.420 nan 0.000 0.215 197 P C 1.670 178.904 177.300 -0.109 0.000 1.153 197 P CA 1.655 64.646 63.100 -0.181 0.000 0.853 197 P CB -0.480 31.175 31.700 -0.074 0.000 0.788 198 G N -0.454 108.252 108.800 -0.157 0.000 2.408 198 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 198 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 198 G C 1.476 176.330 174.900 -0.078 0.000 1.150 198 G CA 0.483 45.539 45.100 -0.072 0.000 0.776 198 G HN 0.317 nan 8.290 nan 0.000 0.542 199 Q N -0.561 119.176 119.800 -0.106 0.000 2.230 199 Q HA 0.072 4.412 4.340 0.000 0.000 0.202 199 Q C 2.536 178.428 176.000 -0.180 0.000 0.963 199 Q CA 0.616 56.388 55.803 -0.053 0.000 0.866 199 Q CB -0.055 28.734 28.738 0.085 0.000 0.931 199 Q HN 0.452 nan 8.270 nan 0.000 0.452 200 R N 0.530 120.926 120.500 -0.173 0.000 2.075 200 R HA -0.110 4.230 4.340 0.000 0.000 0.232 200 R C 2.237 178.441 176.300 -0.160 0.000 1.126 200 R CA 1.179 57.129 56.100 -0.250 0.000 0.963 200 R CB -0.280 29.959 30.300 -0.102 0.000 0.858 200 R HN 0.218 nan 8.270 nan 0.000 0.435 201 V N 1.141 120.995 119.914 -0.099 0.000 2.427 201 V HA -0.192 3.928 4.120 0.000 0.000 0.248 201 V C 2.061 178.084 176.094 -0.117 0.000 1.051 201 V CA 2.391 64.637 62.300 -0.089 0.000 1.048 201 V CB -0.284 31.523 31.823 -0.027 0.000 0.666 201 V HN 0.528 nan 8.190 nan 0.000 0.456 202 E N -0.739 119.408 120.200 -0.089 0.000 2.051 202 E HA -0.281 4.069 4.350 0.000 0.000 0.192 202 E C 2.072 178.616 176.600 -0.094 0.000 0.991 202 E CA 1.925 58.277 56.400 -0.080 0.000 0.799 202 E CB -0.439 29.240 29.700 -0.034 0.000 0.748 202 E HN 0.718 nan 8.360 nan 0.000 0.449 203 F N 1.021 120.799 119.950 -0.287 0.000 2.146 203 F HA -0.125 4.402 4.527 0.000 0.000 0.298 203 F C 1.925 177.592 175.800 -0.221 0.000 1.096 203 F CA 1.159 58.975 58.000 -0.306 0.000 1.275 203 F CB 0.025 38.661 39.000 -0.608 0.000 1.008 203 F HN 0.006 nan 8.300 nan 0.000 0.480 204 L N -0.773 120.345 121.223 -0.175 0.000 2.027 204 L HA -0.199 4.141 4.340 0.000 0.000 0.206 204 L C 2.350 179.085 176.870 -0.225 0.000 1.074 204 L CA 0.934 55.649 54.840 -0.210 0.000 0.745 204 L CB -0.826 41.145 42.059 -0.147 0.000 0.898 204 L HN -0.001 nan 8.230 nan 0.000 0.433 205 V N 0.075 119.831 119.914 -0.263 0.000 2.295 205 V HA -0.254 3.866 4.120 0.000 0.000 0.246 205 V C 2.206 178.186 176.094 -0.191 0.000 1.049 205 V CA 1.808 63.925 62.300 -0.304 0.000 1.024 205 V CB -0.671 30.822 31.823 -0.550 0.000 0.648 205 V HN 0.466 nan 8.190 nan 0.000 0.447 206 N N 0.054 118.628 118.700 -0.210 0.000 2.166 206 N HA -0.131 4.609 4.740 0.000 0.000 0.186 206 N C 1.909 177.297 175.510 -0.203 0.000 1.019 206 N CA 1.874 54.819 53.050 -0.174 0.000 0.856 206 N CB -0.607 37.787 38.487 -0.155 0.000 0.993 206 N HN 0.452 nan 8.380 nan 0.000 0.426 207 T N 0.347 114.705 114.554 -0.327 0.000 2.777 207 T HA -0.132 4.218 4.350 0.000 0.000 0.266 207 T C 1.496 176.109 174.700 -0.145 0.000 1.040 207 T CA 0.615 62.514 62.100 -0.336 0.000 1.141 207 T CB -0.186 68.353 68.868 -0.549 0.000 0.868 207 T HN 0.422 nan 8.240 nan 0.000 0.444 208 W N 2.255 123.395 121.300 -0.266 0.000 2.355 208 W HA -0.090 4.570 4.660 0.000 0.000 0.309 208 W C 1.831 178.261 176.519 -0.148 0.000 1.206 208 W CA 1.178 58.408 57.345 -0.192 0.000 1.284 208 W CB -0.182 29.162 29.460 -0.193 0.000 1.145 208 W HN 0.240 nan 8.180 nan 0.000 0.502 209 K N 0.302 120.717 120.400 0.025 0.000 2.283 209 K HA -0.136 4.184 4.320 0.000 0.000 0.202 209 K C 2.114 178.652 176.600 -0.103 0.000 1.048 209 K CA 1.606 57.870 56.287 -0.038 0.000 0.948 209 K CB -0.270 32.221 32.500 -0.015 0.000 0.742 209 K HN 0.073 nan 8.250 nan 0.000 0.458 210 S N 0.436 116.060 115.700 -0.127 0.000 2.489 210 S HA 0.009 4.479 4.470 0.000 0.000 0.228 210 S C 0.551 175.064 174.600 -0.144 0.000 0.995 210 S CA 0.252 58.379 58.200 -0.122 0.000 0.934 210 S CB 0.079 63.206 63.200 -0.120 0.000 0.771 210 S HN -0.037 nan 8.310 nan 0.000 0.522 211 K N 1.745 122.018 120.400 -0.212 0.000 2.118 211 K HA 0.333 4.654 4.320 0.000 0.000 0.267 211 K C 0.726 177.200 176.600 -0.210 0.000 0.991 211 K CA -0.415 55.735 56.287 -0.228 0.000 0.916 211 K CB 1.468 33.767 32.500 -0.335 0.000 1.041 211 K HN 0.156 nan 8.250 nan 0.000 0.455 212 K N 1.502 121.810 120.400 -0.153 0.000 2.001 212 K HA -0.056 4.264 4.320 0.000 0.000 0.208 212 K C -0.069 176.448 176.600 -0.138 0.000 1.048 212 K CA 1.254 57.469 56.287 -0.118 0.000 0.932 212 K CB 0.261 32.712 32.500 -0.081 0.000 0.715 212 K HN 0.434 nan 8.250 nan 0.000 0.437 213 N N 1.951 120.561 118.700 -0.149 0.000 2.804 213 N HA 0.228 4.968 4.740 0.000 0.000 0.251 213 N C -2.802 172.576 175.510 -0.220 0.000 1.250 213 N CA -1.306 51.662 53.050 -0.137 0.000 0.820 213 N CB 1.629 40.077 38.487 -0.065 0.000 1.156 213 N HN 0.180 nan 8.380 nan 0.000 0.512 214 P HA 0.077 nan 4.420 nan 0.000 0.268 214 P C -0.214 176.699 177.300 -0.644 0.000 1.204 214 P CA -0.108 62.477 63.100 -0.858 0.000 0.768 214 P CB 1.111 31.647 31.700 -1.940 0.000 0.842 215 M N 2.500 121.814 119.600 -0.477 0.000 2.433 215 M HA 0.654 5.135 4.480 0.000 0.000 0.290 215 M C -1.314 174.952 176.300 -0.057 0.000 1.173 215 M CA -0.303 54.838 55.300 -0.265 0.000 0.905 215 M CB 2.510 35.008 32.600 -0.170 0.000 1.692 215 M HN 0.583 nan 8.290 nan 0.000 0.462 216 G N 3.742 112.603 108.800 0.103 0.000 2.696 216 G HA2 0.826 4.786 3.960 0.000 0.000 0.295 216 G HA3 0.826 4.786 3.960 0.000 0.000 0.295 216 G C -2.074 172.923 174.900 0.161 0.000 1.398 216 G CA -0.617 44.583 45.100 0.167 0.000 0.920 216 G HN 0.877 nan 8.290 nan 0.000 0.492 217 F N -0.393 119.522 119.950 -0.059 0.000 2.703 217 F HA 0.790 5.317 4.527 0.000 0.000 0.308 217 F C -0.337 175.444 175.800 -0.032 0.000 1.126 217 F CA -1.323 56.638 58.000 -0.065 0.000 0.959 217 F CB 1.295 40.236 39.000 -0.098 0.000 1.297 217 F HN 0.694 nan 8.300 nan 0.000 0.441 218 S N 1.364 117.133 115.700 0.115 0.000 2.608 218 S HA 0.677 5.147 4.470 0.000 0.000 0.291 218 S C -1.613 173.168 174.600 0.301 0.000 1.146 218 S CA -0.598 57.645 58.200 0.072 0.000 1.043 218 S CB 1.741 64.970 63.200 0.047 0.000 1.037 218 S HN 0.918 nan 8.310 nan 0.000 0.520 219 Y N 1.420 121.814 120.300 0.157 0.000 2.338 219 Y HA 0.431 4.981 4.550 0.000 0.000 0.328 219 Y C -1.005 175.014 175.900 0.198 0.000 0.965 219 Y CA -0.814 57.448 58.100 0.271 0.000 1.208 219 Y CB 1.313 40.041 38.460 0.448 0.000 1.132 219 Y HN 0.882 nan 8.280 nan 0.000 0.469 220 D N 4.353 124.619 120.400 -0.224 0.000 2.359 220 D HA 0.219 4.859 4.640 0.000 0.000 0.230 220 D C -0.729 175.436 176.300 -0.226 0.000 1.118 220 D CA -0.019 53.903 54.000 -0.131 0.000 0.844 220 D CB 1.006 41.757 40.800 -0.082 0.000 1.059 220 D HN 0.453 nan 8.370 nan 0.000 0.493 221 T N 3.852 118.440 114.554 0.056 0.000 2.832 221 T HA 0.171 4.521 4.350 0.000 0.000 0.296 221 T C 0.394 175.194 174.700 0.167 0.000 0.968 221 T CA -0.509 61.705 62.100 0.191 0.000 1.107 221 T CB 0.699 69.903 68.868 0.561 0.000 0.916 221 T HN 0.316 nan 8.240 nan 0.000 0.517 222 R N 2.179 122.740 120.500 0.101 0.000 2.370 222 R HA 0.158 4.499 4.340 0.000 0.000 0.309 222 R C -0.092 176.319 176.300 0.185 0.000 1.059 222 R CA -0.258 55.898 56.100 0.094 0.000 0.981 222 R CB -0.505 29.802 30.300 0.011 0.000 0.972 222 R HN 0.937 nan 8.270 nan 0.000 0.437 223 C N 5.602 125.036 119.300 0.224 0.000 3.563 223 C HA -0.168 4.292 4.460 0.000 0.000 0.284 223 C C 1.385 176.576 174.990 0.336 0.000 1.356 223 C CA 0.187 59.383 59.018 0.297 0.000 2.166 223 C CB -3.057 24.915 27.740 0.387 0.000 1.399 223 C HN 1.032 nan 8.230 nan 0.000 0.583 224 F N 2.002 122.067 119.950 0.191 0.000 2.063 224 F HA -0.232 4.295 4.527 0.000 0.000 0.298 224 F C 1.955 177.861 175.800 0.177 0.000 1.105 224 F CA 2.528 60.640 58.000 0.187 0.000 1.215 224 F CB -0.026 39.074 39.000 0.166 0.000 0.972 224 F HN 0.450 nan 8.300 nan 0.000 0.483 225 D N -0.438 120.191 120.400 0.381 0.000 2.133 225 D HA -0.170 4.470 4.640 0.000 0.000 0.195 225 D C 2.459 178.809 176.300 0.085 0.000 0.997 225 D CA 1.711 55.858 54.000 0.246 0.000 0.840 225 D CB -0.573 40.383 40.800 0.259 0.000 0.947 225 D HN 0.260 nan 8.370 nan 0.000 0.452 226 S N -0.501 115.267 115.700 0.112 0.000 2.423 226 S HA -0.107 4.363 4.470 0.000 0.000 0.231 226 S C 2.031 176.584 174.600 -0.078 0.000 1.014 226 S CA 1.405 59.574 58.200 -0.051 0.000 0.965 226 S CB -0.261 62.895 63.200 -0.073 0.000 0.785 226 S HN 0.536 nan 8.310 nan 0.000 0.495 227 T N -0.400 114.185 114.554 0.052 0.000 3.085 227 T HA 0.115 4.465 4.350 0.000 0.000 0.263 227 T C 0.609 175.235 174.700 -0.123 0.000 1.127 227 T CA 0.050 62.174 62.100 0.040 0.000 1.103 227 T CB -0.431 68.424 68.868 -0.021 0.000 0.921 227 T HN 0.044 nan 8.240 nan 0.000 0.510 228 V N 4.199 123.999 119.914 -0.190 0.000 2.421 228 V HA 0.274 4.394 4.120 0.000 0.000 0.271 228 V C 1.220 177.258 176.094 -0.093 0.000 1.031 228 V CA -0.213 61.996 62.300 -0.152 0.000 1.032 228 V CB -0.274 31.494 31.823 -0.091 0.000 1.009 228 V HN 0.717 nan 8.190 nan 0.000 0.477 229 T N 1.475 115.990 114.554 -0.066 0.000 2.824 229 T HA 0.332 4.682 4.350 0.000 0.000 0.277 229 T C 0.986 175.665 174.700 -0.034 0.000 0.975 229 T CA -0.560 61.509 62.100 -0.053 0.000 0.966 229 T CB 1.216 70.061 68.868 -0.039 0.000 1.054 229 T HN 0.530 nan 8.240 nan 0.000 0.533 230 E N 0.336 120.518 120.200 -0.030 0.000 2.077 230 E HA -0.109 4.241 4.350 0.000 0.000 0.193 230 E C 2.083 178.682 176.600 -0.002 0.000 0.989 230 E CA 1.494 57.888 56.400 -0.011 0.000 0.800 230 E CB -0.446 29.247 29.700 -0.011 0.000 0.746 230 E HN 0.812 nan 8.360 nan 0.000 0.452 231 N N 0.645 119.340 118.700 -0.009 0.000 2.069 231 N HA -0.200 4.540 4.740 0.000 0.000 0.191 231 N C 1.228 176.749 175.510 0.018 0.000 1.031 231 N CA 1.825 54.875 53.050 -0.001 0.000 0.852 231 N CB -0.048 38.426 38.487 -0.021 0.000 1.018 231 N HN -0.001 nan 8.380 nan 0.000 0.423 232 D N 0.221 120.631 120.400 0.016 0.000 2.133 232 D HA -0.159 4.481 4.640 0.000 0.000 0.195 232 D C 1.966 178.277 176.300 0.019 0.000 0.997 232 D CA 1.120 55.142 54.000 0.037 0.000 0.840 232 D CB -0.330 40.483 40.800 0.021 0.000 0.947 232 D HN 0.478 nan 8.370 nan 0.000 0.452 233 I N 0.401 120.981 120.570 0.017 0.000 2.394 233 I HA -0.190 3.980 4.170 0.000 0.000 0.251 233 I C 2.459 178.586 176.117 0.017 0.000 1.136 233 I CA 0.858 62.175 61.300 0.029 0.000 1.425 233 I CB -0.046 37.990 38.000 0.061 0.000 1.079 233 I HN -0.099 nan 8.210 nan 0.000 0.425 234 R N -0.117 120.392 120.500 0.014 0.000 2.115 234 R HA -0.051 4.289 4.340 0.000 0.000 0.226 234 R C 2.306 178.592 176.300 -0.023 0.000 1.100 234 R CA 0.823 56.928 56.100 0.007 0.000 0.980 234 R CB -0.210 30.098 30.300 0.014 0.000 0.875 234 R HN 0.187 nan 8.270 nan 0.000 0.445 235 V N 1.358 121.261 119.914 -0.019 0.000 2.358 235 V HA -0.228 3.892 4.120 0.000 0.000 0.246 235 V C 1.895 177.906 176.094 -0.138 0.000 1.047 235 V CA 1.793 64.071 62.300 -0.037 0.000 1.035 235 V CB -0.337 31.504 31.823 0.030 0.000 0.658 235 V HN 0.338 nan 8.190 nan 0.000 0.452 236 E N -0.260 119.826 120.200 -0.190 0.000 2.058 236 E HA -0.273 4.077 4.350 0.000 0.000 0.194 236 E C 2.306 178.464 176.600 -0.736 0.000 0.997 236 E CA 1.463 57.591 56.400 -0.453 0.000 0.801 236 E CB -0.166 29.306 29.700 -0.379 0.000 0.746 236 E HN 0.641 nan 8.360 nan 0.000 0.450 237 E N 0.649 120.637 120.200 -0.354 0.000 2.085 237 E HA -0.211 4.140 4.350 0.000 0.000 0.194 237 E C 2.163 178.707 176.600 -0.093 0.000 0.994 237 E CA 1.584 57.900 56.400 -0.141 0.000 0.801 237 E CB 0.008 29.738 29.700 0.050 0.000 0.743 237 E HN 0.229 nan 8.360 nan 0.000 0.453 238 S N 0.463 116.108 115.700 -0.092 0.000 2.400 238 S HA -0.162 4.308 4.470 0.000 0.000 0.232 238 S C 2.070 176.636 174.600 -0.057 0.000 1.025 238 S CA 1.140 59.312 58.200 -0.046 0.000 0.993 238 S CB -0.577 62.602 63.200 -0.036 0.000 0.808 238 S HN 0.320 nan 8.310 nan 0.000 0.478 239 I N -0.005 120.480 120.570 -0.142 0.000 2.252 239 I HA -0.126 4.044 4.170 0.000 0.000 0.245 239 I C 2.327 178.449 176.117 0.009 0.000 1.102 239 I CA 1.292 62.526 61.300 -0.110 0.000 1.385 239 I CB -0.500 37.389 38.000 -0.185 0.000 1.064 239 I HN 0.229 nan 8.210 nan 0.000 0.414 240 Y N 1.089 121.389 120.300 0.000 0.000 2.181 240 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 240 Y C 2.656 178.564 175.900 0.013 0.000 1.146 240 Y CA 0.628 58.731 58.100 0.006 0.000 1.164 240 Y CB -1.005 37.473 38.460 0.030 0.000 0.982 240 Y HN 0.235 nan 8.280 nan 0.000 0.515 241 Q N -1.289 118.613 119.800 0.169 0.000 2.437 241 Q HA -0.115 4.225 4.340 0.000 0.000 0.210 241 Q C 2.248 178.287 176.000 0.064 0.000 0.972 241 Q CA 0.801 56.665 55.803 0.101 0.000 0.903 241 Q CB -0.795 27.986 28.738 0.071 0.000 0.967 241 Q HN 0.495 nan 8.270 nan 0.000 0.486 242 C N 0.052 119.384 119.300 0.054 0.000 2.456 242 C HA 0.012 4.472 4.460 0.000 0.000 0.279 242 C C 1.461 176.472 174.990 0.034 0.000 1.427 242 C CA -0.730 58.307 59.018 0.031 0.000 1.778 242 C CB -0.606 27.143 27.740 0.015 0.000 1.842 242 C HN 0.396 nan 8.230 nan 0.000 0.531 243 C N 1.901 121.231 119.300 0.050 0.000 2.657 243 C HA 0.123 4.583 4.460 0.000 0.000 0.404 243 C C 0.587 175.598 174.990 0.035 0.000 1.291 243 C CA -0.345 58.696 59.018 0.039 0.000 2.218 243 C CB -0.170 27.598 27.740 0.045 0.000 2.687 243 C HN 0.493 nan 8.230 nan 0.000 0.634 244 D N 2.187 122.603 120.400 0.026 0.000 2.344 244 D HA 0.374 5.014 4.640 0.000 0.000 0.253 244 D C -0.579 175.740 176.300 0.032 0.000 1.255 244 D CA 0.405 54.420 54.000 0.025 0.000 0.894 244 D CB 0.150 40.962 40.800 0.019 0.000 1.067 244 D HN 0.399 nan 8.370 nan 0.000 0.492 245 L N 1.912 123.159 121.223 0.039 0.000 2.309 245 L HA 0.655 4.995 4.340 0.000 0.000 0.261 245 L C 0.476 177.376 176.870 0.050 0.000 1.021 245 L CA -1.333 53.535 54.840 0.048 0.000 0.823 245 L CB 1.696 43.790 42.059 0.059 0.000 1.366 245 L HN 0.286 nan 8.230 nan 0.000 0.423 246 A N 1.111 123.968 122.820 0.061 0.000 2.332 246 A HA 0.444 4.764 4.320 0.000 0.000 0.258 246 A C -1.902 175.724 177.584 0.069 0.000 1.087 246 A CA -1.013 51.063 52.037 0.065 0.000 0.802 246 A CB 0.009 19.057 19.000 0.080 0.000 1.042 246 A HN 0.611 nan 8.150 nan 0.000 0.489 247 P HA -0.173 nan 4.420 nan 0.000 0.215 247 P C 1.093 178.425 177.300 0.053 0.000 1.157 247 P CA 1.622 64.750 63.100 0.048 0.000 0.874 247 P CB 0.147 31.870 31.700 0.039 0.000 0.790 248 E N -0.724 119.531 120.200 0.093 0.000 2.110 248 E HA -0.155 4.195 4.350 0.000 0.000 0.193 248 E C 2.026 178.699 176.600 0.122 0.000 0.988 248 E CA 1.172 57.641 56.400 0.114 0.000 0.804 248 E CB -0.454 29.416 29.700 0.283 0.000 0.745 248 E HN 0.172 nan 8.360 nan 0.000 0.458 249 A N 1.584 124.509 122.820 0.175 0.000 1.873 249 A HA -0.191 4.129 4.320 0.000 0.000 0.215 249 A C 2.116 179.755 177.584 0.091 0.000 1.186 249 A CA 1.421 53.565 52.037 0.179 0.000 0.616 249 A CB -0.454 18.639 19.000 0.155 0.000 0.823 249 A HN 0.073 nan 8.150 nan 0.000 0.442 250 R N -0.776 119.764 120.500 0.067 0.000 2.083 250 R HA -0.251 4.089 4.340 0.000 0.000 0.237 250 R C 2.431 178.741 176.300 0.018 0.000 1.137 250 R CA 2.129 58.258 56.100 0.049 0.000 0.951 250 R CB -0.253 30.072 30.300 0.041 0.000 0.851 250 R HN 0.596 nan 8.270 nan 0.000 0.434 251 Q N 0.030 119.819 119.800 -0.019 0.000 2.046 251 Q HA -0.060 4.280 4.340 0.000 0.000 0.200 251 Q C 1.849 177.779 176.000 -0.117 0.000 0.975 251 Q CA 2.134 57.896 55.803 -0.068 0.000 0.836 251 Q CB -0.312 28.367 28.738 -0.099 0.000 0.896 251 Q HN 0.417 nan 8.270 nan 0.000 0.428 252 A N 0.165 122.878 122.820 -0.177 0.000 1.978 252 A HA -0.141 4.179 4.320 0.000 0.000 0.220 252 A C 2.103 179.635 177.584 -0.087 0.000 1.170 252 A CA 1.518 53.403 52.037 -0.254 0.000 0.636 252 A CB -0.723 18.040 19.000 -0.395 0.000 0.810 252 A HN 0.508 nan 8.150 nan 0.000 0.448 253 I N -0.817 119.758 120.570 0.008 0.000 2.439 253 I HA -0.198 3.972 4.170 0.000 0.000 0.251 253 I C 2.491 178.652 176.117 0.073 0.000 1.139 253 I CA 1.568 62.922 61.300 0.089 0.000 1.438 253 I CB -0.163 37.922 38.000 0.141 0.000 1.085 253 I HN 0.389 nan 8.210 nan 0.000 0.427 254 K N 0.555 120.971 120.400 0.026 0.000 2.025 254 K HA -0.182 4.139 4.320 0.000 0.000 0.207 254 K C 2.351 178.934 176.600 -0.028 0.000 1.049 254 K CA 1.674 57.969 56.287 0.014 0.000 0.933 254 K CB -0.079 32.419 32.500 -0.003 0.000 0.714 254 K HN 0.085 nan 8.250 nan 0.000 0.438 255 S N 0.906 116.562 115.700 -0.073 0.000 2.353 255 S HA -0.109 4.361 4.470 0.000 0.000 0.222 255 S C 1.990 176.505 174.600 -0.141 0.000 1.035 255 S CA 1.266 59.402 58.200 -0.107 0.000 1.025 255 S CB -0.314 62.795 63.200 -0.152 0.000 0.902 255 S HN 0.363 nan 8.310 nan 0.000 0.440 256 L N 0.673 121.783 121.223 -0.188 0.000 2.079 256 L HA -0.122 4.218 4.340 0.000 0.000 0.210 256 L C 2.741 179.307 176.870 -0.506 0.000 1.081 256 L CA 1.574 56.176 54.840 -0.397 0.000 0.752 256 L CB -0.984 40.808 42.059 -0.446 0.000 0.896 256 L HN 0.365 nan 8.230 nan 0.000 0.433 257 T N -1.076 113.379 114.554 -0.166 0.000 2.737 257 T HA -0.142 4.208 4.350 0.000 0.000 0.265 257 T C 1.772 176.472 174.700 0.002 0.000 1.038 257 T CA 1.152 63.279 62.100 0.044 0.000 1.144 257 T CB -0.063 68.899 68.868 0.156 0.000 0.866 257 T HN 0.267 nan 8.240 nan 0.000 0.434 258 E N 0.914 121.099 120.200 -0.025 0.000 2.216 258 E HA 0.045 4.395 4.350 0.000 0.000 0.192 258 E C 2.221 178.804 176.600 -0.029 0.000 0.988 258 E CA 0.679 57.071 56.400 -0.014 0.000 0.834 258 E CB -0.049 29.644 29.700 -0.012 0.000 0.772 258 E HN 0.458 nan 8.360 nan 0.000 0.479 259 R N -0.541 119.915 120.500 -0.073 0.000 2.265 259 R HA 0.157 4.497 4.340 0.000 0.000 0.194 259 R C 1.680 177.927 176.300 -0.088 0.000 0.931 259 R CA 0.229 56.289 56.100 -0.067 0.000 1.032 259 R CB 0.427 30.681 30.300 -0.076 0.000 0.980 259 R HN 0.027 nan 8.270 nan 0.000 0.497 260 L N -2.506 118.630 121.223 -0.145 0.000 2.603 260 L HA 0.187 4.527 4.340 0.000 0.000 0.189 260 L C 1.113 177.987 176.870 0.007 0.000 1.082 260 L CA 0.526 55.292 54.840 -0.124 0.000 0.921 260 L CB -0.196 41.732 42.059 -0.217 0.000 1.694 260 L HN -0.162 nan 8.230 nan 0.000 0.491 261 Y N 0.375 120.691 120.300 0.028 0.000 2.224 261 Y HA -0.087 4.463 4.550 0.000 0.000 0.289 261 Y C 2.638 178.542 175.900 0.007 0.000 1.146 261 Y CA 1.584 59.706 58.100 0.037 0.000 1.182 261 Y CB -0.748 37.759 38.460 0.077 0.000 0.983 261 Y HN 0.213 nan 8.280 nan 0.000 0.524 262 I N -0.959 119.695 120.570 0.141 0.000 2.928 262 I HA 0.140 4.310 4.170 0.000 0.000 0.266 262 I C 0.895 177.015 176.117 0.006 0.000 1.234 262 I CA 0.926 62.265 61.300 0.066 0.000 1.483 262 I CB -0.103 37.929 38.000 0.055 0.000 1.097 262 I HN 0.262 nan 8.210 nan 0.000 0.455 263 G N -0.935 107.846 108.800 -0.032 0.000 2.336 263 G HA2 0.448 4.408 3.960 0.000 0.000 0.300 263 G HA3 0.448 4.408 3.960 0.000 0.000 0.300 263 G C -0.931 173.793 174.900 -0.294 0.000 1.375 263 G CA -0.202 44.803 45.100 -0.158 0.000 0.885 263 G HN 0.418 nan 8.290 nan 0.000 0.599 264 G N -0.664 107.661 108.800 -0.792 0.000 2.325 264 G HA2 0.739 4.700 3.960 0.000 0.000 0.297 264 G HA3 0.739 4.700 3.960 0.000 0.000 0.297 264 G C -3.478 170.796 174.900 -1.043 0.000 1.448 264 G CA 0.063 44.693 45.100 -0.783 0.000 0.838 264 G HN 0.778 nan 8.290 nan 0.000 0.579 265 P HA 0.475 nan 4.420 nan 0.000 0.275 265 P C -0.551 176.672 177.300 -0.129 0.000 1.228 265 P CA -0.243 62.765 63.100 -0.153 0.000 0.786 265 P CB 1.356 33.097 31.700 0.068 0.000 0.927 266 L N 2.230 123.419 121.223 -0.057 0.000 2.296 266 L HA 0.478 4.818 4.340 0.000 0.000 0.286 266 L C 0.479 177.356 176.870 0.010 0.000 1.023 266 L CA -0.212 54.615 54.840 -0.022 0.000 0.812 266 L CB 1.582 43.664 42.059 0.039 0.000 1.223 266 L HN 0.290 nan 8.230 nan 0.000 0.421 267 T N 1.383 115.922 114.554 -0.026 0.000 2.824 267 T HA 0.337 4.687 4.350 0.000 0.000 0.282 267 T C -0.253 174.427 174.700 -0.034 0.000 0.993 267 T CA -0.866 61.221 62.100 -0.020 0.000 0.967 267 T CB 1.508 70.351 68.868 -0.042 0.000 0.960 267 T HN 0.649 nan 8.240 nan 0.000 0.441 268 N N 0.758 119.455 118.700 -0.005 0.000 2.364 268 N HA 0.143 4.883 4.740 0.000 0.000 0.264 268 N C 1.499 176.999 175.510 -0.017 0.000 1.263 268 N CA -0.270 52.776 53.050 -0.006 0.000 0.959 268 N CB 0.105 38.598 38.487 0.011 0.000 1.204 268 N HN 0.451 nan 8.380 nan 0.000 0.550 269 S N -0.841 114.857 115.700 -0.003 0.000 2.419 269 S HA -0.160 4.310 4.470 0.000 0.000 0.235 269 S C 1.086 175.684 174.600 -0.004 0.000 1.019 269 S CA 0.872 59.074 58.200 0.003 0.000 0.982 269 S CB -0.483 62.730 63.200 0.023 0.000 0.789 269 S HN 0.637 nan 8.310 nan 0.000 0.490 270 K N 0.805 121.204 120.400 -0.002 0.000 2.487 270 K HA 0.247 4.567 4.320 0.000 0.000 0.192 270 K C 1.255 177.850 176.600 -0.008 0.000 1.027 270 K CA 0.363 56.648 56.287 -0.003 0.000 1.054 270 K CB -0.251 32.251 32.500 0.002 0.000 0.824 270 K HN 0.583 nan 8.250 nan 0.000 0.510 271 G N 1.589 110.380 108.800 -0.015 0.000 2.159 271 G HA2 -0.298 3.662 3.960 0.000 0.000 0.256 271 G HA3 -0.298 3.662 3.960 0.000 0.000 0.256 271 G C -0.204 174.693 174.900 -0.006 0.000 0.977 271 G CA -0.034 45.054 45.100 -0.019 0.000 0.652 271 G HN 0.370 nan 8.290 nan 0.000 0.531 272 Q N 0.038 119.841 119.800 0.004 0.000 2.260 272 Q HA 0.339 4.679 4.340 0.000 0.000 0.242 272 Q C 0.395 176.412 176.000 0.028 0.000 0.932 272 Q CA -0.507 55.306 55.803 0.017 0.000 0.891 272 Q CB 0.921 29.672 28.738 0.021 0.000 1.222 272 Q HN 0.409 nan 8.270 nan 0.000 0.453 273 N N 1.175 119.898 118.700 0.039 0.000 2.420 273 N HA 0.026 4.766 4.740 0.000 0.000 0.262 273 N C -0.234 175.329 175.510 0.087 0.000 1.144 273 N CA -0.425 52.659 53.050 0.057 0.000 0.952 273 N CB 0.546 39.067 38.487 0.057 0.000 1.081 273 N HN 0.585 nan 8.380 nan 0.000 0.480 274 C N 2.904 122.274 119.300 0.116 0.000 2.590 274 C HA 0.410 4.870 4.460 0.000 0.000 0.272 274 C C 1.229 176.380 174.990 0.270 0.000 1.338 274 C CA 0.492 59.634 59.018 0.206 0.000 1.746 274 C CB -1.005 26.887 27.740 0.253 0.000 2.020 274 C HN 0.971 nan 8.230 nan 0.000 0.531 275 G N -1.409 107.482 108.800 0.151 0.000 2.373 275 G HA2 0.275 4.236 3.960 0.000 0.000 0.250 275 G HA3 0.275 4.236 3.960 0.000 0.000 0.250 275 G C -2.104 172.834 174.900 0.063 0.000 1.304 275 G CA -0.422 44.723 45.100 0.075 0.000 0.948 275 G HN 0.021 nan 8.290 nan 0.000 0.474 276 Y N 0.601 120.783 120.300 -0.196 0.000 2.524 276 Y HA 0.785 5.335 4.550 0.000 0.000 0.347 276 Y C 0.032 175.802 175.900 -0.217 0.000 1.005 276 Y CA -0.875 57.129 58.100 -0.160 0.000 1.025 276 Y CB 2.077 40.458 38.460 -0.132 0.000 1.275 276 Y HN 0.712 nan 8.280 nan 0.000 0.460 277 R N 4.272 124.513 120.500 -0.432 0.000 2.514 277 R HA 0.576 4.917 4.340 0.000 0.000 0.301 277 R C -0.856 175.228 176.300 -0.359 0.000 0.962 277 R CA -0.631 55.222 56.100 -0.413 0.000 0.882 277 R CB 1.071 31.201 30.300 -0.285 0.000 1.143 277 R HN 0.932 nan 8.270 nan 0.000 0.452 278 R N 2.909 123.189 120.500 -0.367 0.000 2.642 278 R HA 0.221 4.561 4.340 0.000 0.000 0.435 278 R C -0.541 175.610 176.300 -0.247 0.000 1.046 278 R CA -0.315 55.666 56.100 -0.198 0.000 1.103 278 R CB 0.504 30.737 30.300 -0.111 0.000 1.425 278 R HN 0.778 nan 8.270 nan 0.000 0.586 279 C N -1.718 117.386 119.300 -0.326 0.000 3.321 279 C HA 0.599 5.059 4.460 0.000 0.000 0.363 279 C C -0.068 174.843 174.990 -0.131 0.000 1.705 279 C CA -1.525 57.345 59.018 -0.247 0.000 1.298 279 C CB 1.224 28.748 27.740 -0.361 0.000 2.086 279 C HN 0.427 nan 8.230 nan 0.000 0.438 280 R N 1.097 121.569 120.500 -0.047 0.000 2.522 280 R HA 0.474 4.814 4.340 0.000 0.000 0.284 280 R C 0.018 176.365 176.300 0.079 0.000 1.032 280 R CA 0.838 56.964 56.100 0.043 0.000 1.049 280 R CB 0.123 30.486 30.300 0.104 0.000 0.956 280 R HN 1.126 nan 8.270 nan 0.000 0.422 281 A N 3.383 126.264 122.820 0.102 0.000 2.328 281 A HA 0.211 4.531 4.320 0.000 0.000 0.284 281 A C 0.991 178.668 177.584 0.154 0.000 1.160 281 A CA -0.101 52.018 52.037 0.136 0.000 0.818 281 A CB 0.818 19.905 19.000 0.145 0.000 1.087 281 A HN 1.013 nan 8.150 nan 0.000 0.504 282 S N 1.923 117.729 115.700 0.177 0.000 2.515 282 S HA 0.058 4.528 4.470 0.000 0.000 0.231 282 S C 1.050 175.746 174.600 0.161 0.000 0.987 282 S CA 0.868 59.169 58.200 0.169 0.000 0.936 282 S CB 0.017 63.324 63.200 0.178 0.000 0.766 282 S HN 1.307 nan 8.310 nan 0.000 0.528 283 G N 1.527 110.443 108.800 0.193 0.000 4.331 283 G HA2 0.519 4.479 3.960 0.000 0.000 0.299 283 G HA3 0.519 4.479 3.960 0.000 0.000 0.299 283 G C -0.188 174.840 174.900 0.213 0.000 1.158 283 G CA -0.005 45.225 45.100 0.216 0.000 0.916 283 G HN 0.614 nan 8.290 nan 0.000 0.553 284 V N -2.695 117.321 119.914 0.170 0.000 3.046 284 V HA 0.593 4.713 4.120 0.000 0.000 0.316 284 V C 1.371 177.531 176.094 0.111 0.000 1.104 284 V CA -0.955 61.457 62.300 0.187 0.000 1.006 284 V CB 1.717 33.702 31.823 0.270 0.000 1.058 284 V HN 0.049 nan 8.190 nan 0.000 0.440 285 L N 2.482 123.787 121.223 0.136 0.000 2.081 285 L HA -0.078 4.262 4.340 0.000 0.000 0.212 285 L C 2.337 179.206 176.870 -0.002 0.000 1.080 285 L CA 3.168 58.069 54.840 0.102 0.000 0.754 285 L CB -0.780 41.371 42.059 0.154 0.000 0.893 285 L HN 1.103 nan 8.230 nan 0.000 0.433 286 T N -5.756 108.713 114.554 -0.143 0.000 3.148 286 T HA -0.008 4.342 4.350 0.000 0.000 0.253 286 T C 1.572 176.202 174.700 -0.116 0.000 1.134 286 T CA 0.744 62.721 62.100 -0.206 0.000 1.051 286 T CB -0.750 67.851 68.868 -0.445 0.000 0.959 286 T HN 0.291 nan 8.240 nan 0.000 0.525 287 T N 1.980 116.497 114.554 -0.062 0.000 2.652 287 T HA -0.161 4.189 4.350 0.000 0.000 0.267 287 T C 2.215 176.931 174.700 0.026 0.000 1.039 287 T CA 1.792 63.898 62.100 0.010 0.000 1.153 287 T CB -0.636 68.264 68.868 0.053 0.000 0.863 287 T HN 0.553 nan 8.240 nan 0.000 0.428 288 S N -0.268 115.421 115.700 -0.019 0.000 2.345 288 S HA -0.146 4.324 4.470 0.000 0.000 0.220 288 S C 2.454 177.061 174.600 0.012 0.000 1.031 288 S CA 1.429 59.604 58.200 -0.042 0.000 0.996 288 S CB -0.940 62.128 63.200 -0.220 0.000 0.882 288 S HN 0.673 nan 8.310 nan 0.000 0.445 289 C N 1.291 120.574 119.300 -0.028 0.000 2.432 289 C HA 0.127 4.587 4.460 0.000 0.000 0.277 289 C C 2.830 177.875 174.990 0.091 0.000 1.249 289 C CA 1.072 60.101 59.018 0.019 0.000 1.725 289 C CB -1.811 25.904 27.740 -0.042 0.000 2.028 289 C HN 0.709 nan 8.230 nan 0.000 0.477 290 G N 0.647 109.508 108.800 0.102 0.000 2.446 290 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 290 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 290 G C 1.516 176.510 174.900 0.158 0.000 1.168 290 G CA 1.134 46.304 45.100 0.116 0.000 0.771 290 G HN 0.591 nan 8.290 nan 0.000 0.551 291 N N 0.407 119.212 118.700 0.174 0.000 2.120 291 N HA -0.085 4.655 4.740 0.000 0.000 0.188 291 N C 2.410 177.989 175.510 0.115 0.000 1.024 291 N CA 1.670 54.853 53.050 0.222 0.000 0.852 291 N CB -0.765 37.770 38.487 0.080 0.000 1.003 291 N HN 0.268 nan 8.380 nan 0.000 0.424 292 T N 1.712 116.335 114.554 0.115 0.000 2.708 292 T HA -0.007 4.343 4.350 0.000 0.000 0.266 292 T C 2.165 176.963 174.700 0.163 0.000 1.037 292 T CA 0.700 62.885 62.100 0.142 0.000 1.146 292 T CB -0.316 68.709 68.868 0.260 0.000 0.865 292 T HN 0.123 nan 8.240 nan 0.000 0.435 293 L N 0.672 121.969 121.223 0.124 0.000 2.017 293 L HA -0.123 4.217 4.340 0.000 0.000 0.208 293 L C 2.962 179.937 176.870 0.174 0.000 1.073 293 L CA 1.262 56.160 54.840 0.097 0.000 0.745 293 L CB -1.045 41.026 42.059 0.019 0.000 0.894 293 L HN 0.284 nan 8.230 nan 0.000 0.432 294 T N -1.391 113.283 114.554 0.200 0.000 2.777 294 T HA -0.239 4.111 4.350 0.000 0.000 0.266 294 T C 2.013 176.920 174.700 0.345 0.000 1.040 294 T CA 1.500 63.753 62.100 0.254 0.000 1.141 294 T CB -0.482 68.568 68.868 0.304 0.000 0.868 294 T HN 0.463 nan 8.240 nan 0.000 0.444 295 C N 0.631 120.177 119.300 0.410 0.000 2.429 295 C HA -0.070 4.390 4.460 0.000 0.000 0.277 295 C C 2.401 177.548 174.990 0.262 0.000 1.262 295 C CA 0.445 59.682 59.018 0.365 0.000 1.733 295 C CB -1.405 26.408 27.740 0.122 0.000 2.010 295 C HN 0.656 nan 8.230 nan 0.000 0.483 296 Y N 1.020 121.383 120.300 0.106 0.000 2.181 296 Y HA -0.101 4.449 4.550 0.000 0.000 0.288 296 Y C 2.159 178.078 175.900 0.031 0.000 1.146 296 Y CA 2.056 60.197 58.100 0.067 0.000 1.164 296 Y CB -0.543 37.946 38.460 0.048 0.000 0.982 296 Y HN 0.334 nan 8.280 nan 0.000 0.515 297 L N 1.182 122.493 121.223 0.147 0.000 1.976 297 L HA -0.194 4.146 4.340 0.000 0.000 0.209 297 L C 2.101 178.879 176.870 -0.153 0.000 1.071 297 L CA 2.068 56.867 54.840 -0.067 0.000 0.746 297 L CB -0.975 41.021 42.059 -0.106 0.000 0.890 297 L HN 0.154 nan 8.230 nan 0.000 0.432 298 K N -0.310 120.078 120.400 -0.020 0.000 2.057 298 K HA -0.100 4.220 4.320 0.000 0.000 0.207 298 K C 2.068 178.674 176.600 0.011 0.000 1.049 298 K CA 1.463 57.748 56.287 -0.002 0.000 0.931 298 K CB -0.474 32.126 32.500 0.166 0.000 0.714 298 K HN 0.513 nan 8.250 nan 0.000 0.440 299 A N 0.940 123.766 122.820 0.009 0.000 1.968 299 A HA -0.099 4.221 4.320 0.000 0.000 0.217 299 A C 2.184 179.780 177.584 0.020 0.000 1.169 299 A CA 1.517 53.572 52.037 0.031 0.000 0.638 299 A CB -0.368 18.736 19.000 0.174 0.000 0.812 299 A HN 0.149 nan 8.150 nan 0.000 0.446 300 S N -0.069 115.529 115.700 -0.169 0.000 2.368 300 S HA -0.026 4.445 4.470 0.000 0.000 0.224 300 S C 2.312 176.846 174.600 -0.111 0.000 1.029 300 S CA 1.147 59.208 58.200 -0.232 0.000 0.988 300 S CB -0.397 62.505 63.200 -0.496 0.000 0.838 300 S HN 0.777 nan 8.310 nan 0.000 0.462 301 A N 1.548 124.311 122.820 -0.095 0.000 1.898 301 A HA 0.148 4.468 4.320 0.000 0.000 0.216 301 A C 2.347 179.973 177.584 0.070 0.000 1.181 301 A CA 1.636 53.671 52.037 -0.002 0.000 0.620 301 A CB -1.065 17.913 19.000 -0.037 0.000 0.819 301 A HN 0.506 nan 8.150 nan 0.000 0.442 302 A N -1.051 121.825 122.820 0.093 0.000 1.933 302 A HA -0.167 4.154 4.320 0.000 0.000 0.218 302 A C 2.277 179.890 177.584 0.049 0.000 1.175 302 A CA 1.635 53.613 52.037 -0.100 0.000 0.628 302 A CB -1.266 17.296 19.000 -0.730 0.000 0.814 302 A HN 0.589 nan 8.150 nan 0.000 0.444 303 C N -0.872 118.553 119.300 0.209 0.000 2.413 303 C HA -0.103 4.357 4.460 0.000 0.000 0.276 303 C C 2.913 177.927 174.990 0.040 0.000 1.248 303 C CA 1.194 60.365 59.018 0.256 0.000 1.742 303 C CB -1.265 26.570 27.740 0.160 0.000 2.017 303 C HN 0.610 nan 8.230 nan 0.000 0.481 304 R N 0.935 121.365 120.500 -0.118 0.000 2.075 304 R HA -0.066 4.274 4.340 0.000 0.000 0.232 304 R C 2.411 178.441 176.300 -0.451 0.000 1.126 304 R CA 1.496 57.398 56.100 -0.331 0.000 0.963 304 R CB -0.561 29.420 30.300 -0.531 0.000 0.858 304 R HN 0.530 nan 8.270 nan 0.000 0.435 305 A N 1.386 123.970 122.820 -0.394 0.000 1.940 305 A HA -0.108 4.213 4.320 0.000 0.000 0.219 305 A C 2.240 179.814 177.584 -0.017 0.000 1.176 305 A CA 1.788 53.752 52.037 -0.122 0.000 0.631 305 A CB -0.443 18.563 19.000 0.011 0.000 0.814 305 A HN 0.397 nan 8.150 nan 0.000 0.446 306 A N -1.594 121.235 122.820 0.014 0.000 2.218 306 A HA 0.283 4.603 4.320 0.000 0.000 0.209 306 A C 1.012 178.617 177.584 0.035 0.000 1.168 306 A CA 0.814 52.886 52.037 0.057 0.000 0.804 306 A CB -0.345 18.743 19.000 0.147 0.000 0.834 306 A HN 0.493 nan 8.150 nan 0.000 0.482 307 K N -0.814 119.591 120.400 0.008 0.000 3.117 307 K HA -0.147 4.173 4.320 0.000 0.000 0.269 307 K C -0.760 175.850 176.600 0.016 0.000 1.098 307 K CA 0.437 56.728 56.287 0.007 0.000 0.785 307 K CB -2.069 30.442 32.500 0.018 0.000 1.242 307 K HN 0.549 nan 8.250 nan 0.000 0.491 308 L N 1.747 122.987 121.223 0.029 0.000 2.416 308 L HA 0.040 4.380 4.340 0.000 0.000 0.272 308 L C 1.012 177.890 176.870 0.013 0.000 1.161 308 L CA 0.089 54.947 54.840 0.030 0.000 0.845 308 L CB 0.360 42.454 42.059 0.058 0.000 1.119 308 L HN 0.163 nan 8.230 nan 0.000 0.464 309 Q N 1.624 121.425 119.800 0.003 0.000 2.293 309 Q HA 0.114 4.454 4.340 0.000 0.000 0.251 309 Q C -0.130 175.858 176.000 -0.020 0.000 0.930 309 Q CA -0.675 55.123 55.803 -0.009 0.000 0.893 309 Q CB 0.683 29.413 28.738 -0.014 0.000 1.215 309 Q HN 0.472 nan 8.270 nan 0.000 0.425 310 D N 0.794 121.182 120.400 -0.020 0.000 2.740 310 D HA -0.187 4.453 4.640 0.000 0.000 0.231 310 D C -1.244 175.036 176.300 -0.033 0.000 1.194 310 D CA 0.152 54.136 54.000 -0.028 0.000 0.673 310 D CB -0.825 39.948 40.800 -0.044 0.000 0.995 310 D HN 0.551 nan 8.370 nan 0.000 0.411 311 C N 0.814 120.103 119.300 -0.018 0.000 2.644 311 C HA 0.527 4.987 4.460 0.000 0.000 0.417 311 C C 0.884 175.868 174.990 -0.010 0.000 1.304 311 C CA -0.079 58.927 59.018 -0.020 0.000 2.035 311 C CB 0.802 28.539 27.740 -0.006 0.000 2.673 311 C HN 0.502 nan 8.230 nan 0.000 0.602 312 T N 5.251 119.793 114.554 -0.020 0.000 2.949 312 T HA 0.433 4.783 4.350 0.000 0.000 0.300 312 T C -0.446 174.276 174.700 0.038 0.000 0.988 312 T CA -0.239 61.877 62.100 0.028 0.000 0.993 312 T CB 0.789 69.640 68.868 -0.029 0.000 0.984 312 T HN 0.537 nan 8.240 nan 0.000 0.442 313 M N 3.012 122.675 119.600 0.106 0.000 2.598 313 M HA 0.698 5.178 4.480 0.000 0.000 0.317 313 M C -1.175 175.239 176.300 0.190 0.000 1.201 313 M CA -1.163 54.191 55.300 0.091 0.000 0.971 313 M CB 1.837 34.483 32.600 0.076 0.000 1.657 313 M HN 0.339 nan 8.290 nan 0.000 0.470 314 L N 2.164 123.458 121.223 0.119 0.000 2.439 314 L HA 0.665 5.005 4.340 0.000 0.000 0.270 314 L C -1.593 175.281 176.870 0.007 0.000 0.972 314 L CA -0.442 54.453 54.840 0.090 0.000 0.836 314 L CB 1.915 44.041 42.059 0.111 0.000 1.255 314 L HN 0.489 nan 8.230 nan 0.000 0.404 315 V N 3.976 123.875 119.914 -0.025 0.000 2.656 315 V HA 0.618 4.738 4.120 0.000 0.000 0.307 315 V C -0.789 175.139 176.094 -0.275 0.000 1.051 315 V CA -0.656 61.607 62.300 -0.062 0.000 0.893 315 V CB 2.110 33.990 31.823 0.096 0.000 0.999 315 V HN 0.798 nan 8.190 nan 0.000 0.426 316 N N 3.156 121.659 118.700 -0.329 0.000 2.609 316 N HA 0.606 5.346 4.740 0.000 0.000 0.268 316 N C 0.532 175.941 175.510 -0.169 0.000 1.106 316 N CA 0.474 53.149 53.050 -0.625 0.000 0.823 316 N CB 1.747 39.749 38.487 -0.808 0.000 1.263 316 N HN 1.117 nan 8.380 nan 0.000 0.533 317 G N 2.498 111.339 108.800 0.067 0.000 2.622 317 G HA2 -0.417 3.543 3.960 0.000 0.000 0.307 317 G HA3 -0.417 3.543 3.960 0.000 0.000 0.307 317 G C 0.566 175.324 174.900 -0.235 0.000 1.226 317 G CA 0.923 46.025 45.100 0.004 0.000 0.997 317 G HN 0.641 nan 8.290 nan 0.000 0.551 318 D N 1.112 121.277 120.400 -0.392 0.000 2.340 318 D HA 0.112 4.753 4.640 0.000 0.000 0.220 318 D C 0.512 176.689 176.300 -0.205 0.000 1.039 318 D CA 0.870 54.484 54.000 -0.644 0.000 0.866 318 D CB -0.126 40.206 40.800 -0.780 0.000 0.913 318 D HN 0.454 nan 8.370 nan 0.000 0.523 319 D N 0.506 120.835 120.400 -0.118 0.000 2.295 319 D HA 0.287 4.927 4.640 0.000 0.000 0.248 319 D C -0.970 175.311 176.300 -0.031 0.000 1.154 319 D CA -0.486 53.487 54.000 -0.046 0.000 0.857 319 D CB 0.971 41.738 40.800 -0.054 0.000 1.117 319 D HN 0.065 nan 8.370 nan 0.000 0.468 320 L N 4.836 126.080 121.223 0.035 0.000 2.408 320 L HA 0.575 4.915 4.340 0.000 0.000 0.268 320 L C -1.820 175.041 176.870 -0.015 0.000 0.986 320 L CA -0.699 54.166 54.840 0.041 0.000 0.820 320 L CB 2.017 44.165 42.059 0.148 0.000 1.303 320 L HN 0.151 nan 8.230 nan 0.000 0.411 321 V N 5.547 125.407 119.914 -0.090 0.000 2.686 321 V HA 0.782 4.902 4.120 0.000 0.000 0.306 321 V C -1.536 174.386 176.094 -0.286 0.000 1.065 321 V CA -0.331 61.851 62.300 -0.197 0.000 0.894 321 V CB 2.384 34.136 31.823 -0.118 0.000 1.004 321 V HN 0.621 nan 8.190 nan 0.000 0.424 322 V N 7.627 127.188 119.914 -0.588 0.000 2.540 322 V HA 0.604 4.724 4.120 0.000 0.000 0.302 322 V C -0.410 175.457 176.094 -0.379 0.000 1.035 322 V CA -0.473 61.499 62.300 -0.546 0.000 0.873 322 V CB 1.886 33.181 31.823 -0.880 0.000 0.992 322 V HN 0.747 nan 8.190 nan 0.000 0.428 323 I N 4.967 125.436 120.570 -0.169 0.000 2.418 323 I HA 0.641 4.811 4.170 0.000 0.000 0.287 323 I C -0.017 176.039 176.117 -0.101 0.000 1.008 323 I CA -0.312 60.944 61.300 -0.073 0.000 1.104 323 I CB 1.564 39.566 38.000 0.004 0.000 1.264 323 I HN 0.869 nan 8.210 nan 0.000 0.438 324 C N 2.595 121.833 119.300 -0.103 0.000 3.308 324 C HA 0.603 5.064 4.460 0.000 0.000 0.360 324 C C -0.468 174.443 174.990 -0.131 0.000 1.695 324 C CA -0.866 58.097 59.018 -0.091 0.000 1.366 324 C CB 1.872 29.596 27.740 -0.027 0.000 2.121 324 C HN 0.608 nan 8.230 nan 0.000 0.442 325 E N 1.738 121.882 120.200 -0.093 0.000 2.229 325 E HA 0.324 4.674 4.350 0.000 0.000 0.283 325 E C -0.097 176.474 176.600 -0.048 0.000 1.030 325 E CA 0.427 56.771 56.400 -0.094 0.000 0.836 325 E CB 1.798 31.455 29.700 -0.071 0.000 1.068 325 E HN 0.714 nan 8.360 nan 0.000 0.401 326 S N 1.747 117.428 115.700 -0.031 0.000 2.572 326 S HA 0.247 4.717 4.470 0.000 0.000 0.279 326 S C 0.553 175.166 174.600 0.023 0.000 1.341 326 S CA 0.085 58.313 58.200 0.047 0.000 1.043 326 S CB 0.646 63.934 63.200 0.148 0.000 0.887 326 S HN 0.533 nan 8.310 nan 0.000 0.516 327 A N 3.278 126.119 122.820 0.035 0.000 2.500 327 A HA 0.637 4.958 4.320 0.000 0.000 0.267 327 A C 0.905 178.495 177.584 0.010 0.000 1.290 327 A CA 0.225 52.270 52.037 0.014 0.000 0.928 327 A CB -0.947 18.060 19.000 0.012 0.000 1.066 327 A HN 1.899 nan 8.150 nan 0.000 0.516 328 G N -1.221 107.588 108.800 0.014 0.000 2.697 328 G HA2 0.041 4.001 3.960 0.000 0.000 0.686 328 G HA3 0.041 4.001 3.960 0.000 0.000 0.686 328 G C 0.533 175.439 174.900 0.010 0.000 1.179 328 G CA 0.199 45.292 45.100 -0.011 0.000 0.765 328 G HN 1.099 nan 8.290 nan 0.000 0.649 329 T N -1.570 112.955 114.554 -0.048 0.000 2.788 329 T HA -0.131 4.219 4.350 0.000 0.000 0.268 329 T C 1.989 176.708 174.700 0.031 0.000 1.044 329 T CA 2.261 64.352 62.100 -0.014 0.000 1.139 329 T CB -0.196 68.591 68.868 -0.135 0.000 0.867 329 T HN 0.677 nan 8.240 nan 0.000 0.454 330 Q N 0.650 120.452 119.800 0.004 0.000 2.083 330 Q HA -0.074 4.266 4.340 0.000 0.000 0.198 330 Q C 2.492 178.500 176.000 0.013 0.000 0.969 330 Q CA 1.538 57.346 55.803 0.008 0.000 0.838 330 Q CB -0.143 28.593 28.738 -0.003 0.000 0.900 330 Q HN 0.611 nan 8.270 nan 0.000 0.436 331 E N 0.980 121.187 120.200 0.013 0.000 2.077 331 E HA -0.181 4.169 4.350 0.000 0.000 0.193 331 E C 1.587 178.197 176.600 0.017 0.000 0.989 331 E CA 1.309 57.716 56.400 0.012 0.000 0.800 331 E CB -0.056 29.650 29.700 0.011 0.000 0.746 331 E HN 0.270 nan 8.360 nan 0.000 0.452 332 D N 0.117 120.541 120.400 0.040 0.000 2.117 332 D HA -0.139 4.501 4.640 0.000 0.000 0.197 332 D C 1.871 178.167 176.300 -0.007 0.000 0.987 332 D CA 1.501 55.524 54.000 0.037 0.000 0.829 332 D CB -0.417 40.464 40.800 0.136 0.000 0.961 332 D HN 0.211 nan 8.370 nan 0.000 0.460 333 A N 1.070 123.900 122.820 0.017 0.000 1.883 333 A HA -0.094 4.226 4.320 0.000 0.000 0.217 333 A C 2.324 179.895 177.584 -0.022 0.000 1.186 333 A CA 2.521 54.554 52.037 -0.006 0.000 0.624 333 A CB -0.821 18.188 19.000 0.015 0.000 0.822 333 A HN 0.248 nan 8.150 nan 0.000 0.444 334 A N 0.191 123.006 122.820 -0.009 0.000 1.898 334 A HA -0.083 4.237 4.320 0.000 0.000 0.216 334 A C 2.539 180.116 177.584 -0.012 0.000 1.181 334 A CA 2.402 54.435 52.037 -0.007 0.000 0.620 334 A CB -1.068 17.932 19.000 -0.001 0.000 0.819 334 A HN 1.076 nan 8.150 nan 0.000 0.442 335 S N -0.412 115.278 115.700 -0.017 0.000 2.383 335 S HA -0.148 4.323 4.470 0.000 0.000 0.229 335 S C 1.764 176.343 174.600 -0.036 0.000 1.030 335 S CA 1.629 59.819 58.200 -0.016 0.000 1.002 335 S CB -0.560 62.630 63.200 -0.017 0.000 0.829 335 S HN 0.245 nan 8.310 nan 0.000 0.467 336 L N 1.496 122.649 121.223 -0.116 0.000 2.141 336 L HA 0.155 4.495 4.340 0.000 0.000 0.209 336 L C 2.882 179.738 176.870 -0.022 0.000 1.094 336 L CA 1.411 56.130 54.840 -0.202 0.000 0.763 336 L CB -0.542 41.306 42.059 -0.352 0.000 0.908 336 L HN 0.279 nan 8.230 nan 0.000 0.437 337 R N -1.537 118.957 120.500 -0.009 0.000 2.092 337 R HA -0.092 4.248 4.340 0.000 0.000 0.231 337 R C 2.125 178.443 176.300 0.031 0.000 1.119 337 R CA 1.252 57.365 56.100 0.020 0.000 0.970 337 R CB -0.358 29.945 30.300 0.005 0.000 0.864 337 R HN 0.212 nan 8.270 nan 0.000 0.440 338 V N 0.595 120.526 119.914 0.028 0.000 2.358 338 V HA -0.229 3.891 4.120 0.000 0.000 0.246 338 V C 1.884 177.992 176.094 0.023 0.000 1.047 338 V CA 1.580 63.890 62.300 0.016 0.000 1.035 338 V CB -0.557 31.278 31.823 0.020 0.000 0.658 338 V HN 0.220 nan 8.190 nan 0.000 0.452 339 F N 1.583 121.481 119.950 -0.087 0.000 2.095 339 F HA -0.250 4.277 4.527 0.000 0.000 0.298 339 F C 2.439 178.173 175.800 -0.110 0.000 1.104 339 F CA 2.396 60.337 58.000 -0.098 0.000 1.232 339 F CB -0.531 38.396 39.000 -0.120 0.000 0.987 339 F HN 0.107 nan 8.300 nan 0.000 0.475 340 T N 0.080 114.708 114.554 0.123 0.000 2.746 340 T HA -0.203 4.147 4.350 0.000 0.000 0.267 340 T C 1.702 176.377 174.700 -0.042 0.000 1.039 340 T CA 1.793 63.964 62.100 0.118 0.000 1.142 340 T CB -0.353 68.656 68.868 0.234 0.000 0.866 340 T HN 0.398 nan 8.240 nan 0.000 0.444 341 E N 0.943 121.104 120.200 -0.066 0.000 2.085 341 E HA -0.095 4.255 4.350 0.000 0.000 0.194 341 E C 2.537 178.994 176.600 -0.238 0.000 0.994 341 E CA 1.058 57.391 56.400 -0.112 0.000 0.801 341 E CB -0.220 29.430 29.700 -0.082 0.000 0.743 341 E HN 0.484 nan 8.360 nan 0.000 0.453 342 A N 1.136 123.756 122.820 -0.332 0.000 1.877 342 A HA -0.185 4.135 4.320 0.000 0.000 0.216 342 A C 2.157 179.260 177.584 -0.800 0.000 1.186 342 A CA 1.266 52.943 52.037 -0.600 0.000 0.620 342 A CB -0.327 18.384 19.000 -0.482 0.000 0.822 342 A HN 0.118 nan 8.150 nan 0.000 0.443 343 M N -0.137 119.138 119.600 -0.541 0.000 2.149 343 M HA -0.124 4.356 4.480 0.000 0.000 0.261 343 M C 2.178 178.396 176.300 -0.137 0.000 1.064 343 M CA 2.061 57.177 55.300 -0.306 0.000 1.102 343 M CB -1.934 30.416 32.600 -0.416 0.000 1.369 343 M HN 0.469 nan 8.290 nan 0.000 0.408 344 T N 0.088 114.561 114.554 -0.136 0.000 2.708 344 T HA -0.121 4.230 4.350 0.000 0.000 0.266 344 T C 1.967 176.597 174.700 -0.116 0.000 1.037 344 T CA 1.147 63.204 62.100 -0.072 0.000 1.146 344 T CB -0.206 68.628 68.868 -0.057 0.000 0.865 344 T HN 0.388 nan 8.240 nan 0.000 0.435 345 R N 0.076 120.432 120.500 -0.240 0.000 2.120 345 R HA -0.045 4.295 4.340 0.000 0.000 0.234 345 R C 1.922 178.152 176.300 -0.117 0.000 1.123 345 R CA 1.261 57.227 56.100 -0.223 0.000 0.975 345 R CB -0.380 29.717 30.300 -0.340 0.000 0.866 345 R HN 0.574 nan 8.270 nan 0.000 0.446 346 Y N 0.045 120.295 120.300 -0.083 0.000 2.578 346 Y HA -0.007 4.543 4.550 0.000 0.000 0.297 346 Y C 0.804 176.661 175.900 -0.071 0.000 1.176 346 Y CA -0.181 57.860 58.100 -0.097 0.000 1.315 346 Y CB 0.328 38.759 38.460 -0.048 0.000 1.031 346 Y HN 0.001 nan 8.280 nan 0.000 0.524 347 S N 0.619 116.362 115.700 0.072 0.000 3.963 347 S HA -0.108 4.362 4.470 0.000 0.000 0.438 347 S C -0.295 174.331 174.600 0.044 0.000 0.879 347 S CA 0.267 58.494 58.200 0.045 0.000 1.262 347 S CB -1.342 61.876 63.200 0.030 0.000 0.850 347 S HN 0.704 nan 8.310 nan 0.000 0.570 348 A N 2.350 125.216 122.820 0.076 0.000 3.426 348 A HA 0.533 4.853 4.320 0.000 0.000 0.222 348 A C -2.371 175.346 177.584 0.221 0.000 1.090 348 A CA -0.318 51.805 52.037 0.143 0.000 1.026 348 A CB 0.807 19.934 19.000 0.211 0.000 1.342 348 A HN 0.474 nan 8.150 nan 0.000 0.695 349 P HA 0.308 nan 4.420 nan 0.000 0.272 349 P C -2.902 174.464 177.300 0.109 0.000 1.230 349 P CA -1.001 62.162 63.100 0.104 0.000 0.788 349 P CB 0.354 32.044 31.700 -0.016 0.000 0.949 350 P HA 0.081 nan 4.420 nan 0.000 0.284 350 P C 0.995 178.232 177.300 -0.104 0.000 1.253 350 P CA 0.096 63.094 63.100 -0.170 0.000 0.800 350 P CB 0.782 32.368 31.700 -0.190 0.000 0.961 351 G N 3.250 111.983 108.800 -0.112 0.000 2.484 351 G HA2 -0.091 3.869 3.960 0.000 0.000 0.215 351 G HA3 -0.091 3.869 3.960 0.000 0.000 0.215 351 G C 0.072 174.932 174.900 -0.067 0.000 1.219 351 G CA 0.611 45.672 45.100 -0.064 0.000 0.791 351 G HN 0.509 nan 8.290 nan 0.000 0.550 352 D N 0.586 120.935 120.400 -0.085 0.000 2.350 352 D HA 0.406 5.047 4.640 0.000 0.000 0.245 352 D C -2.625 173.634 176.300 -0.069 0.000 1.036 352 D CA -1.221 52.745 54.000 -0.057 0.000 0.848 352 D CB 1.919 42.696 40.800 -0.039 0.000 1.307 352 D HN -0.043 nan 8.370 nan 0.000 0.469 353 P HA 0.126 nan 4.420 nan 0.000 0.266 353 P C -2.341 174.966 177.300 0.012 0.000 1.195 353 P CA -0.775 62.325 63.100 -0.001 0.000 0.768 353 P CB -0.117 31.589 31.700 0.009 0.000 0.838 354 P HA 0.114 nan 4.420 nan 0.000 0.275 354 P C -0.944 176.362 177.300 0.009 0.000 1.228 354 P CA -0.033 63.122 63.100 0.091 0.000 0.786 354 P CB 0.750 32.574 31.700 0.207 0.000 0.927 355 Q N 2.108 121.930 119.800 0.036 0.000 2.330 355 Q HA 0.429 4.769 4.340 0.000 0.000 0.269 355 Q C -2.435 173.572 176.000 0.011 0.000 1.022 355 Q CA -2.141 53.668 55.803 0.010 0.000 0.796 355 Q CB 1.476 30.231 28.738 0.028 0.000 1.271 355 Q HN 0.337 nan 8.270 nan 0.000 0.450 356 P HA 0.132 nan 4.420 nan 0.000 0.268 356 P C -0.523 176.681 177.300 -0.160 0.000 1.204 356 P CA 0.122 63.160 63.100 -0.104 0.000 0.768 356 P CB 0.706 32.370 31.700 -0.059 0.000 0.842 357 E N 1.461 121.483 120.200 -0.297 0.000 2.293 357 E HA 0.378 4.728 4.350 0.000 0.000 0.270 357 E C -1.086 175.270 176.600 -0.406 0.000 0.879 357 E CA -0.475 55.796 56.400 -0.215 0.000 0.756 357 E CB 0.925 30.599 29.700 -0.043 0.000 1.208 357 E HN 0.339 nan 8.360 nan 0.000 0.428 358 Y N 0.672 121.124 120.300 0.254 0.000 2.660 358 Y HA 0.335 4.885 4.550 0.000 0.000 0.254 358 Y C -0.156 176.015 175.900 0.452 0.000 1.176 358 Y CA -0.535 57.778 58.100 0.356 0.000 1.195 358 Y CB 1.111 39.676 38.460 0.175 0.000 1.190 358 Y HN 0.260 nan 8.280 nan 0.000 0.535 359 D N 0.394 120.965 120.400 0.285 0.000 2.479 359 D HA 0.098 4.738 4.640 0.000 0.000 0.246 359 D C 0.584 176.629 176.300 -0.424 0.000 1.336 359 D CA -0.369 53.648 54.000 0.028 0.000 0.967 359 D CB 1.476 42.304 40.800 0.046 0.000 1.275 359 D HN 0.109 nan 8.370 nan 0.000 0.577 360 L N 4.229 124.792 121.223 -1.100 0.000 2.051 360 L HA -0.162 4.178 4.340 0.000 0.000 0.214 360 L C 1.610 178.131 176.870 -0.581 0.000 1.076 360 L CA 2.073 56.143 54.840 -1.283 0.000 0.758 360 L CB -0.281 40.843 42.059 -1.557 0.000 0.890 360 L HN 0.537 nan 8.230 nan 0.000 0.433 361 E N -0.882 119.090 120.200 -0.380 0.000 2.338 361 E HA -0.145 4.205 4.350 0.000 0.000 0.197 361 E C 1.915 178.420 176.600 -0.159 0.000 1.007 361 E CA 0.753 57.021 56.400 -0.220 0.000 0.849 361 E CB -0.168 29.449 29.700 -0.139 0.000 0.774 361 E HN 0.550 nan 8.360 nan 0.000 0.506 362 L N 0.946 122.076 121.223 -0.155 0.000 2.591 362 L HA 0.185 4.525 4.340 0.000 0.000 0.228 362 L C 0.653 177.470 176.870 -0.090 0.000 1.133 362 L CA -0.069 54.717 54.840 -0.089 0.000 0.880 362 L CB 0.122 42.154 42.059 -0.045 0.000 1.033 362 L HN 0.026 nan 8.230 nan 0.000 0.450 363 I N -0.053 120.432 120.570 -0.141 0.000 2.331 363 I HA 0.138 4.309 4.170 0.000 0.000 0.292 363 I C -0.030 176.036 176.117 -0.085 0.000 0.998 363 I CA 0.080 61.313 61.300 -0.111 0.000 1.267 363 I CB 1.582 39.486 38.000 -0.160 0.000 1.386 363 I HN -0.109 nan 8.210 nan 0.000 0.476 364 T N 4.744 119.272 114.554 -0.045 0.000 2.788 364 T HA 0.373 4.723 4.350 0.000 0.000 0.296 364 T C -0.249 174.442 174.700 -0.014 0.000 1.009 364 T CA -0.611 61.474 62.100 -0.025 0.000 0.949 364 T CB 0.797 69.659 68.868 -0.011 0.000 0.946 364 T HN 0.698 nan 8.240 nan 0.000 0.453 365 S N 1.413 117.104 115.700 -0.015 0.000 2.557 365 S HA 0.447 4.917 4.470 0.000 0.000 0.291 365 S C 0.251 174.856 174.600 0.007 0.000 1.116 365 S CA -0.739 57.453 58.200 -0.013 0.000 0.992 365 S CB 0.891 64.067 63.200 -0.040 0.000 1.028 365 S HN 0.922 nan 8.310 nan 0.000 0.484 366 C N 3.119 122.427 119.300 0.014 0.000 4.209 366 C HA -0.182 4.278 4.460 0.000 0.000 0.305 366 C C 1.235 176.279 174.990 0.090 0.000 1.339 366 C CA 0.854 59.894 59.018 0.037 0.000 2.062 366 C CB -3.095 24.648 27.740 0.005 0.000 1.307 366 C HN 1.876 nan 8.230 nan 0.000 0.706 367 S N -0.562 115.185 115.700 0.077 0.000 3.319 367 S HA -0.213 4.257 4.470 0.000 0.000 0.319 367 S C 0.279 174.943 174.600 0.106 0.000 1.236 367 S CA 1.360 59.612 58.200 0.087 0.000 0.964 367 S CB -0.939 62.329 63.200 0.113 0.000 1.040 367 S HN 1.161 nan 8.310 nan 0.000 0.620 368 S N 1.564 117.328 115.700 0.106 0.000 2.667 368 S HA 0.777 5.247 4.470 0.000 0.000 0.292 368 S C -0.453 174.174 174.600 0.045 0.000 1.126 368 S CA -0.958 57.321 58.200 0.131 0.000 0.881 368 S CB 1.858 65.204 63.200 0.243 0.000 1.132 368 S HN 0.588 nan 8.310 nan 0.000 0.492 369 N N -0.764 117.951 118.700 0.025 0.000 2.396 369 N HA 0.425 5.165 4.740 0.000 0.000 0.275 369 N C -1.594 173.855 175.510 -0.102 0.000 1.218 369 N CA -0.579 52.439 53.050 -0.053 0.000 0.812 369 N CB 1.207 39.654 38.487 -0.066 0.000 1.592 369 N HN 0.338 nan 8.380 nan 0.000 0.480 370 V N 0.549 120.371 119.914 -0.154 0.000 2.649 370 V HA 0.455 4.575 4.120 0.000 0.000 0.292 370 V C 0.472 176.433 176.094 -0.223 0.000 1.055 370 V CA 0.006 62.190 62.300 -0.194 0.000 1.023 370 V CB 1.029 32.737 31.823 -0.192 0.000 0.992 370 V HN 0.855 nan 8.190 nan 0.000 0.480 371 S N 2.684 118.171 115.700 -0.355 0.000 2.638 371 S HA 0.808 5.278 4.470 0.000 0.000 0.274 371 S C -1.239 173.213 174.600 -0.248 0.000 1.157 371 S CA -0.501 57.511 58.200 -0.313 0.000 0.826 371 S CB 2.073 65.044 63.200 -0.382 0.000 1.139 371 S HN 0.430 nan 8.310 nan 0.000 0.474 372 V N 1.543 121.409 119.914 -0.080 0.000 2.680 372 V HA 0.976 5.096 4.120 0.000 0.000 0.309 372 V C 0.315 176.385 176.094 -0.040 0.000 1.052 372 V CA -0.226 61.989 62.300 -0.142 0.000 0.908 372 V CB 1.096 32.725 31.823 -0.323 0.000 1.001 372 V HN 1.129 nan 8.190 nan 0.000 0.431 373 A N 2.569 125.252 122.820 -0.228 0.000 2.525 373 A HA 0.896 5.216 4.320 0.000 0.000 0.291 373 A C -1.195 176.004 177.584 -0.642 0.000 1.268 373 A CA -0.598 51.180 52.037 -0.433 0.000 0.712 373 A CB 1.839 20.404 19.000 -0.725 0.000 1.320 373 A HN 0.855 nan 8.150 nan 0.000 0.456 374 H N 0.349 119.107 119.070 -0.521 0.000 2.717 374 H HA 0.355 4.911 4.556 0.000 0.000 0.366 374 H C -1.143 173.968 175.328 -0.361 0.000 1.132 374 H CA -0.420 55.363 56.048 -0.443 0.000 1.180 374 H CB 1.932 31.378 29.762 -0.526 0.000 1.678 374 H HN 0.926 nan 8.280 nan 0.000 0.537 375 D N 0.758 121.124 120.400 -0.058 0.000 2.433 375 D HA 0.149 4.790 4.640 0.000 0.000 0.255 375 D C 1.299 177.722 176.300 0.205 0.000 1.226 375 D CA -0.383 53.644 54.000 0.045 0.000 1.015 375 D CB 0.471 41.279 40.800 0.013 0.000 1.091 375 D HN 0.464 nan 8.370 nan 0.000 0.527 376 A N -0.161 122.760 122.820 0.169 0.000 2.024 376 A HA -0.152 4.169 4.320 0.000 0.000 0.220 376 A C 2.072 179.726 177.584 0.117 0.000 1.164 376 A CA 1.754 53.868 52.037 0.130 0.000 0.643 376 A CB -0.857 18.176 19.000 0.055 0.000 0.806 376 A HN 0.473 nan 8.150 nan 0.000 0.451 377 S N -2.055 113.703 115.700 0.097 0.000 2.527 377 S HA 0.334 4.804 4.470 0.000 0.000 0.222 377 S C 1.482 176.133 174.600 0.084 0.000 0.985 377 S CA 0.932 59.174 58.200 0.071 0.000 0.921 377 S CB 0.120 63.349 63.200 0.048 0.000 0.772 377 S HN 1.618 nan 8.310 nan 0.000 0.529 378 G N 1.639 110.516 108.800 0.127 0.000 2.176 378 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 378 G HA3 -0.248 3.712 3.960 0.000 0.000 0.232 378 G C 0.056 175.058 174.900 0.171 0.000 0.986 378 G CA -0.002 45.165 45.100 0.112 0.000 0.643 378 G HN 0.472 nan 8.290 nan 0.000 0.522 379 K N 0.911 121.369 120.400 0.097 0.000 2.326 379 K HA 0.403 4.723 4.320 0.000 0.000 0.275 379 K C 0.739 177.289 176.600 -0.082 0.000 1.018 379 K CA -0.682 55.627 56.287 0.036 0.000 0.962 379 K CB 0.323 32.825 32.500 0.003 0.000 0.953 379 K HN 0.228 nan 8.250 nan 0.000 0.475 380 R N 2.185 122.567 120.500 -0.198 0.000 2.489 380 R HA 0.110 4.451 4.340 0.000 0.000 0.287 380 R C -0.897 175.144 176.300 -0.431 0.000 1.053 380 R CA -0.105 55.683 56.100 -0.520 0.000 1.036 380 R CB 0.647 30.682 30.300 -0.442 0.000 0.966 380 R HN 0.299 nan 8.270 nan 0.000 0.432 381 V N 5.609 125.218 119.914 -0.508 0.000 2.525 381 V HA 0.234 4.354 4.120 0.000 0.000 0.299 381 V C -0.923 175.012 176.094 -0.264 0.000 1.034 381 V CA -0.877 61.245 62.300 -0.296 0.000 0.863 381 V CB 1.317 33.024 31.823 -0.192 0.000 0.999 381 V HN 0.622 nan 8.190 nan 0.000 0.423 382 Y N 5.292 125.581 120.300 -0.019 0.000 2.299 382 Y HA 0.625 5.175 4.550 0.000 0.000 0.326 382 Y C 0.060 176.018 175.900 0.096 0.000 1.164 382 Y CA -0.057 58.039 58.100 -0.006 0.000 1.234 382 Y CB 1.169 39.589 38.460 -0.067 0.000 1.219 382 Y HN 0.750 nan 8.280 nan 0.000 0.497 383 Y N 0.428 120.779 120.300 0.085 0.000 2.638 383 Y HA 0.646 5.196 4.550 0.000 0.000 0.335 383 Y C -2.274 173.670 175.900 0.073 0.000 1.155 383 Y CA -1.945 56.182 58.100 0.045 0.000 1.046 383 Y CB 0.560 39.011 38.460 -0.015 0.000 1.303 383 Y HN 0.433 nan 8.280 nan 0.000 0.460 384 L N 2.203 123.476 121.223 0.083 0.000 2.312 384 L HA 0.758 5.099 4.340 0.000 0.000 0.281 384 L C 0.108 177.153 176.870 0.293 0.000 1.070 384 L CA 0.481 55.370 54.840 0.081 0.000 0.805 384 L CB 1.378 43.512 42.059 0.125 0.000 1.174 384 L HN 1.035 nan 8.230 nan 0.000 0.434 385 T N 4.171 118.853 114.554 0.214 0.000 2.696 385 T HA 0.880 5.230 4.350 0.000 0.000 0.291 385 T C -1.355 173.452 174.700 0.178 0.000 1.095 385 T CA -0.612 61.672 62.100 0.306 0.000 1.026 385 T CB 1.198 70.230 68.868 0.274 0.000 1.390 385 T HN 0.821 nan 8.240 nan 0.000 0.513 386 R N 0.526 121.083 120.500 0.095 0.000 2.728 386 R HA 0.414 4.754 4.340 0.000 0.000 0.274 386 R C -1.650 174.510 176.300 -0.232 0.000 1.032 386 R CA -0.973 55.085 56.100 -0.071 0.000 0.866 386 R CB 0.387 30.599 30.300 -0.147 0.000 1.263 386 R HN 0.538 nan 8.270 nan 0.000 0.475 387 D N 2.429 122.688 120.400 -0.234 0.000 2.487 387 D HA 0.039 4.679 4.640 0.000 0.000 0.243 387 D C -1.349 174.614 176.300 -0.561 0.000 1.154 387 D CA -1.132 52.678 54.000 -0.316 0.000 0.876 387 D CB 1.232 41.922 40.800 -0.184 0.000 1.161 387 D HN 0.379 nan 8.370 nan 0.000 0.478 388 P HA 0.006 nan 4.420 nan 0.000 0.255 388 P C 1.055 178.029 177.300 -0.543 0.000 1.301 388 P CA 0.052 62.488 63.100 -1.106 0.000 0.817 388 P CB 0.313 31.108 31.700 -1.508 0.000 1.259 389 T N 0.003 114.357 114.554 -0.334 0.000 2.622 389 T HA -0.133 4.217 4.350 0.000 0.000 0.266 389 T C 1.780 176.406 174.700 -0.123 0.000 1.047 389 T CA 2.428 64.425 62.100 -0.172 0.000 1.159 389 T CB -1.098 67.713 68.868 -0.094 0.000 0.863 389 T HN 0.205 nan 8.240 nan 0.000 0.422 390 T N 2.271 116.763 114.554 -0.104 0.000 2.708 390 T HA -0.061 4.289 4.350 0.000 0.000 0.266 390 T C -0.535 174.111 174.700 -0.091 0.000 1.037 390 T CA 1.271 63.331 62.100 -0.067 0.000 1.146 390 T CB -1.251 67.613 68.868 -0.006 0.000 0.865 390 T HN 0.329 nan 8.240 nan 0.000 0.435 391 P HA 0.010 nan 4.420 nan 0.000 0.216 391 P C 1.445 178.759 177.300 0.023 0.000 1.150 391 P CA 0.893 63.978 63.100 -0.025 0.000 0.837 391 P CB -0.155 31.497 31.700 -0.081 0.000 0.786 392 L N -1.488 119.697 121.223 -0.062 0.000 2.072 392 L HA -0.074 4.266 4.340 0.000 0.000 0.205 392 L C 2.459 179.340 176.870 0.018 0.000 1.079 392 L CA 1.273 56.100 54.840 -0.022 0.000 0.752 392 L CB -1.110 40.895 42.059 -0.089 0.000 0.906 392 L HN -0.067 nan 8.230 nan 0.000 0.436 393 A N 0.341 123.162 122.820 0.001 0.000 1.902 393 A HA -0.204 4.116 4.320 0.000 0.000 0.217 393 A C 2.380 180.008 177.584 0.073 0.000 1.181 393 A CA 1.501 53.557 52.037 0.032 0.000 0.623 393 A CB -0.444 18.549 19.000 -0.011 0.000 0.818 393 A HN 0.322 nan 8.150 nan 0.000 0.443 394 R N -0.663 119.858 120.500 0.034 0.000 2.115 394 R HA 0.012 4.353 4.340 0.000 0.000 0.226 394 R C 2.450 178.899 176.300 0.249 0.000 1.100 394 R CA 0.984 57.133 56.100 0.082 0.000 0.980 394 R CB -0.405 29.888 30.300 -0.012 0.000 0.875 394 R HN 0.512 nan 8.270 nan 0.000 0.445 395 A N 1.466 124.443 122.820 0.263 0.000 1.902 395 A HA -0.100 4.220 4.320 0.000 0.000 0.217 395 A C 2.386 180.159 177.584 0.316 0.000 1.181 395 A CA 1.636 53.934 52.037 0.435 0.000 0.623 395 A CB -0.578 18.682 19.000 0.434 0.000 0.818 395 A HN 0.370 nan 8.150 nan 0.000 0.443 396 A N -1.269 121.645 122.820 0.157 0.000 1.902 396 A HA -0.191 4.129 4.320 0.000 0.000 0.217 396 A C 2.115 179.803 177.584 0.173 0.000 1.181 396 A CA 1.411 53.507 52.037 0.097 0.000 0.623 396 A CB -0.891 18.161 19.000 0.085 0.000 0.818 396 A HN 0.848 nan 8.150 nan 0.000 0.443 397 W N 1.011 122.346 121.300 0.058 0.000 2.355 397 W HA -0.158 4.502 4.660 0.000 0.000 0.309 397 W C 1.647 178.210 176.519 0.075 0.000 1.206 397 W CA 1.965 59.338 57.345 0.046 0.000 1.284 397 W CB -0.303 29.166 29.460 0.015 0.000 1.145 397 W HN 0.548 nan 8.180 nan 0.000 0.502 398 E N -0.703 119.729 120.200 0.387 0.000 2.338 398 E HA -0.135 4.215 4.350 0.000 0.000 0.197 398 E C 1.983 178.725 176.600 0.237 0.000 1.007 398 E CA 1.558 58.159 56.400 0.334 0.000 0.849 398 E CB -0.104 29.871 29.700 0.458 0.000 0.774 398 E HN 0.123 nan 8.360 nan 0.000 0.506 399 T N 0.243 114.921 114.554 0.207 0.000 2.894 399 T HA 0.010 4.360 4.350 0.000 0.000 0.258 399 T C 1.938 176.622 174.700 -0.026 0.000 1.043 399 T CA 0.945 63.122 62.100 0.129 0.000 1.141 399 T CB 0.039 68.996 68.868 0.148 0.000 0.873 399 T HN 0.211 nan 8.240 nan 0.000 0.449 400 A N 1.275 124.030 122.820 -0.108 0.000 1.970 400 A HA 0.177 4.497 4.320 0.000 0.000 0.216 400 A C 1.278 178.640 177.584 -0.370 0.000 1.170 400 A CA 0.592 52.493 52.037 -0.227 0.000 0.645 400 A CB 0.045 18.892 19.000 -0.254 0.000 0.816 400 A HN 0.328 nan 8.150 nan 0.000 0.447 401 R N -0.100 120.146 120.500 -0.424 0.000 2.740 401 R HA 0.408 4.748 4.340 0.000 0.000 0.282 401 R C -1.196 174.922 176.300 -0.302 0.000 0.969 401 R CA -0.826 54.988 56.100 -0.477 0.000 0.918 401 R CB 0.863 30.820 30.300 -0.572 0.000 1.175 401 R HN 0.408 nan 8.270 nan 0.000 0.464 402 H N 1.773 120.821 119.070 -0.035 0.000 2.878 402 H HA 0.119 4.675 4.556 0.000 0.000 0.290 402 H C 0.067 175.422 175.328 0.044 0.000 1.065 402 H CA 0.206 56.263 56.048 0.016 0.000 1.477 402 H CB 0.508 30.272 29.762 0.004 0.000 1.484 402 H HN 0.582 nan 8.280 nan 0.000 0.504 403 T N 0.366 115.023 114.554 0.171 0.000 2.912 403 T HA 0.240 4.590 4.350 0.000 0.000 0.299 403 T C -1.909 172.852 174.700 0.102 0.000 1.052 403 T CA -1.685 60.504 62.100 0.148 0.000 0.996 403 T CB 2.698 71.693 68.868 0.212 0.000 1.070 403 T HN 0.242 nan 8.240 nan 0.000 0.465 404 P HA 0.170 nan 4.420 nan 0.000 0.241 404 P C -0.038 177.254 177.300 -0.013 0.000 1.191 404 P CA -0.053 63.033 63.100 -0.023 0.000 0.771 404 P CB 0.113 31.740 31.700 -0.121 0.000 0.929 405 V N 2.489 122.414 119.914 0.019 0.000 2.406 405 V HA 0.190 4.310 4.120 0.000 0.000 0.272 405 V C 0.491 176.583 176.094 -0.005 0.000 1.043 405 V CA -0.308 61.989 62.300 -0.004 0.000 0.915 405 V CB 0.754 32.584 31.823 0.011 0.000 0.988 405 V HN 0.091 nan 8.190 nan 0.000 0.466 406 N N 3.088 121.711 118.700 -0.129 0.000 2.990 406 N HA 0.078 4.818 4.740 0.000 0.000 0.288 406 N C 1.349 176.611 175.510 -0.414 0.000 1.624 406 N CA 0.124 52.972 53.050 -0.337 0.000 0.961 406 N CB 1.533 39.663 38.487 -0.594 0.000 1.259 406 N HN 0.783 nan 8.380 nan 0.000 0.489 407 S N 0.369 115.978 115.700 -0.152 0.000 2.399 407 S HA -0.123 4.348 4.470 0.000 0.000 0.231 407 S C 1.886 176.446 174.600 -0.067 0.000 1.022 407 S CA 0.257 58.408 58.200 -0.081 0.000 0.983 407 S CB -0.478 62.728 63.200 0.009 0.000 0.803 407 S HN 0.720 nan 8.310 nan 0.000 0.480 408 W N 1.284 122.505 121.300 -0.131 0.000 2.342 408 W HA -0.059 4.601 4.660 0.000 0.000 0.297 408 W C 1.713 178.128 176.519 -0.174 0.000 1.213 408 W CA 0.525 57.740 57.345 -0.216 0.000 1.251 408 W CB -1.115 27.881 29.460 -0.773 0.000 1.136 408 W HN 0.357 nan 8.180 nan 0.000 0.526 409 L N 2.825 123.439 121.223 -1.015 0.000 2.027 409 L HA 0.111 4.451 4.340 0.000 0.000 0.206 409 L C 2.761 179.444 176.870 -0.311 0.000 1.074 409 L CA 2.829 57.153 54.840 -0.860 0.000 0.745 409 L CB -1.388 39.930 42.059 -1.235 0.000 0.898 409 L HN 0.066 nan 8.230 nan 0.000 0.433 410 G N -0.626 108.011 108.800 -0.272 0.000 2.440 410 G HA2 -0.329 3.632 3.960 0.000 0.000 0.218 410 G HA3 -0.329 3.632 3.960 0.000 0.000 0.218 410 G C 1.489 176.406 174.900 0.029 0.000 1.154 410 G CA 0.907 45.939 45.100 -0.113 0.000 0.767 410 G HN 0.447 nan 8.290 nan 0.000 0.552 411 N N 0.554 119.327 118.700 0.122 0.000 2.142 411 N HA -0.018 4.722 4.740 0.000 0.000 0.186 411 N C 2.276 177.935 175.510 0.248 0.000 1.023 411 N CA 0.720 53.961 53.050 0.318 0.000 0.852 411 N CB -0.201 38.539 38.487 0.422 0.000 0.998 411 N HN 0.334 nan 8.380 nan 0.000 0.424 412 I N 1.029 121.713 120.570 0.190 0.000 2.226 412 I HA -0.220 3.950 4.170 0.000 0.000 0.245 412 I C 2.035 178.219 176.117 0.112 0.000 1.100 412 I CA 0.904 62.299 61.300 0.159 0.000 1.374 412 I CB -0.144 38.011 38.000 0.260 0.000 1.057 412 I HN 0.059 nan 8.210 nan 0.000 0.413 413 I N -0.100 120.538 120.570 0.113 0.000 2.202 413 I HA -0.276 3.894 4.170 0.000 0.000 0.242 413 I C 2.483 178.715 176.117 0.191 0.000 1.091 413 I CA 1.166 62.559 61.300 0.155 0.000 1.368 413 I CB -0.213 37.864 38.000 0.128 0.000 1.058 413 I HN 0.207 nan 8.210 nan 0.000 0.410 414 M N -0.669 118.967 119.600 0.060 0.000 2.288 414 M HA -0.102 4.378 4.480 0.000 0.000 0.266 414 M C 1.203 177.330 176.300 -0.288 0.000 1.072 414 M CA 1.689 56.927 55.300 -0.102 0.000 1.132 414 M CB -0.796 31.635 32.600 -0.282 0.000 1.386 414 M HN 0.219 nan 8.290 nan 0.000 0.432 415 Y N -0.640 119.639 120.300 -0.036 0.000 2.720 415 Y HA 0.434 4.984 4.550 0.000 0.000 0.277 415 Y C 1.859 177.484 175.900 -0.458 0.000 1.144 415 Y CA -0.261 57.690 58.100 -0.248 0.000 1.221 415 Y CB -0.469 37.775 38.460 -0.360 0.000 1.163 415 Y HN 0.173 nan 8.280 nan 0.000 0.537 416 A N 1.125 123.749 122.820 -0.328 0.000 1.958 416 A HA -0.192 4.128 4.320 0.000 0.000 0.221 416 A C -0.464 176.846 177.584 -0.457 0.000 1.178 416 A CA 1.753 53.576 52.037 -0.357 0.000 0.642 416 A CB -1.410 17.428 19.000 -0.269 0.000 0.816 416 A HN 0.296 nan 8.150 nan 0.000 0.453 417 P HA -0.001 nan 4.420 nan 0.000 0.229 417 P C 0.752 177.740 177.300 -0.520 0.000 1.160 417 P CA 1.287 64.083 63.100 -0.507 0.000 0.777 417 P CB -0.458 30.949 31.700 -0.490 0.000 0.814 418 T N -1.416 112.839 114.554 -0.497 0.000 2.903 418 T HA 0.081 4.431 4.350 0.000 0.000 0.314 418 T C 1.264 175.553 174.700 -0.684 0.000 1.078 418 T CA -0.429 61.332 62.100 -0.565 0.000 1.114 418 T CB 0.403 68.674 68.868 -0.994 0.000 0.987 418 T HN -0.045 nan 8.240 nan 0.000 0.548 419 L N 0.642 121.387 121.223 -0.796 0.000 2.217 419 L HA 0.170 4.510 4.340 0.000 0.000 0.211 419 L C 2.330 178.898 176.870 -0.503 0.000 1.107 419 L CA 0.554 54.890 54.840 -0.840 0.000 0.783 419 L CB -1.236 40.093 42.059 -1.217 0.000 0.919 419 L HN 0.874 nan 8.230 nan 0.000 0.442 420 W N 0.220 121.303 121.300 -0.362 0.000 2.453 420 W HA 0.222 4.882 4.660 0.000 0.000 0.289 420 W C 2.086 178.460 176.519 -0.241 0.000 1.215 420 W CA 0.549 57.716 57.345 -0.296 0.000 1.297 420 W CB -1.115 28.207 29.460 -0.230 0.000 1.113 420 W HN 0.273 nan 8.180 nan 0.000 0.551 421 A N 1.855 124.338 122.820 -0.561 0.000 1.930 421 A HA -0.103 4.217 4.320 0.000 0.000 0.217 421 A C 2.256 179.721 177.584 -0.198 0.000 1.175 421 A CA 1.575 53.402 52.037 -0.350 0.000 0.627 421 A CB -0.705 17.941 19.000 -0.590 0.000 0.815 421 A HN 0.283 nan 8.150 nan 0.000 0.443 422 R N -0.950 119.343 120.500 -0.345 0.000 2.055 422 R HA 0.035 4.375 4.340 0.000 0.000 0.228 422 R C 2.280 178.377 176.300 -0.339 0.000 1.143 422 R CA 1.738 57.633 56.100 -0.341 0.000 0.945 422 R CB -0.382 29.587 30.300 -0.553 0.000 0.841 422 R HN 0.500 nan 8.270 nan 0.000 0.429 423 M N -0.160 119.086 119.600 -0.590 0.000 2.200 423 M HA -0.039 4.441 4.480 0.000 0.000 0.265 423 M C 1.975 178.193 176.300 -0.136 0.000 1.066 423 M CA 1.512 56.509 55.300 -0.506 0.000 1.127 423 M CB 0.048 32.274 32.600 -0.623 0.000 1.379 423 M HN 0.137 nan 8.290 nan 0.000 0.420 424 I N -0.704 119.653 120.570 -0.355 0.000 2.962 424 I HA -0.098 4.072 4.170 0.000 0.000 0.246 424 I C 2.136 178.086 176.117 -0.279 0.000 1.091 424 I CA 0.340 61.190 61.300 -0.750 0.000 1.469 424 I CB -0.327 37.180 38.000 -0.823 0.000 1.324 424 I HN 0.138 nan 8.210 nan 0.000 0.461 425 L N 0.438 121.664 121.223 0.005 0.000 1.989 425 L HA -0.250 4.090 4.340 0.000 0.000 0.211 425 L C 2.732 179.875 176.870 0.454 0.000 1.071 425 L CA 1.776 56.799 54.840 0.305 0.000 0.749 425 L CB -0.529 41.766 42.059 0.393 0.000 0.890 425 L HN 0.303 nan 8.230 nan 0.000 0.431 426 M N -0.956 118.883 119.600 0.399 0.000 2.117 426 M HA -0.186 4.294 4.480 0.000 0.000 0.262 426 M C 2.310 179.099 176.300 0.815 0.000 1.065 426 M CA 2.040 57.690 55.300 0.583 0.000 1.114 426 M CB -0.658 32.118 32.600 0.293 0.000 1.361 426 M HN 0.278 nan 8.290 nan 0.000 0.408 427 T N -1.301 113.702 114.554 0.749 0.000 2.674 427 T HA -0.221 4.129 4.350 0.000 0.000 0.265 427 T C 1.642 176.630 174.700 0.481 0.000 1.039 427 T CA 1.912 64.464 62.100 0.753 0.000 1.150 427 T CB -0.549 68.805 68.868 0.809 0.000 0.864 427 T HN 0.483 nan 8.240 nan 0.000 0.427 428 H N 0.400 119.634 119.070 0.273 0.000 2.290 428 H HA -0.037 4.519 4.556 0.000 0.000 0.298 428 H C 1.818 176.998 175.328 -0.246 0.000 1.087 428 H CA 1.729 57.785 56.048 0.014 0.000 1.291 428 H CB -0.552 29.062 29.762 -0.247 0.000 1.369 428 H HN 0.390 nan 8.280 nan 0.000 0.492 429 F N -1.188 118.721 119.950 -0.067 0.000 2.259 429 F HA -0.037 4.490 4.527 0.000 0.000 0.298 429 F C 1.911 177.533 175.800 -0.296 0.000 1.088 429 F CA 0.534 58.282 58.000 -0.421 0.000 1.358 429 F CB -0.306 38.160 39.000 -0.891 0.000 1.040 429 F HN 0.150 nan 8.300 nan 0.000 0.505 430 F N -0.698 119.348 119.950 0.160 0.000 2.259 430 F HA -0.172 4.355 4.527 0.000 0.000 0.298 430 F C 2.680 178.488 175.800 0.014 0.000 1.088 430 F CA 1.343 59.439 58.000 0.159 0.000 1.358 430 F CB -0.732 38.449 39.000 0.302 0.000 1.040 430 F HN -0.119 nan 8.300 nan 0.000 0.505 431 S N 0.214 115.961 115.700 0.078 0.000 2.368 431 S HA -0.142 4.328 4.470 0.000 0.000 0.225 431 S C 2.181 176.708 174.600 -0.122 0.000 1.030 431 S CA 1.131 59.303 58.200 -0.046 0.000 0.999 431 S CB -0.305 62.841 63.200 -0.091 0.000 0.844 431 S HN 0.162 nan 8.310 nan 0.000 0.459 432 I N 1.852 122.273 120.570 -0.248 0.000 2.179 432 I HA -0.125 4.045 4.170 0.000 0.000 0.242 432 I C 2.269 178.325 176.117 -0.100 0.000 1.088 432 I CA 1.227 62.387 61.300 -0.234 0.000 1.357 432 I CB -1.462 36.326 38.000 -0.353 0.000 1.051 432 I HN 0.361 nan 8.210 nan 0.000 0.409 433 L N -0.114 121.059 121.223 -0.082 0.000 2.131 433 L HA -0.204 4.136 4.340 0.000 0.000 0.210 433 L C 2.597 179.475 176.870 0.014 0.000 1.092 433 L CA 1.014 55.838 54.840 -0.027 0.000 0.759 433 L CB -0.489 41.520 42.059 -0.084 0.000 0.903 433 L HN 0.221 nan 8.230 nan 0.000 0.435 434 L N -0.538 120.698 121.223 0.022 0.000 2.044 434 L HA -0.119 4.221 4.340 0.000 0.000 0.205 434 L C 2.876 179.749 176.870 0.006 0.000 1.075 434 L CA 1.057 55.916 54.840 0.032 0.000 0.747 434 L CB -0.602 41.476 42.059 0.032 0.000 0.903 434 L HN 0.202 nan 8.230 nan 0.000 0.435 435 A N -0.526 122.283 122.820 -0.018 0.000 1.933 435 A HA -0.210 4.110 4.320 0.000 0.000 0.218 435 A C 2.027 179.606 177.584 -0.008 0.000 1.175 435 A CA 1.411 53.434 52.037 -0.023 0.000 0.628 435 A CB -0.314 18.659 19.000 -0.046 0.000 0.814 435 A HN 0.539 nan 8.150 nan 0.000 0.444 436 Q N -0.794 119.005 119.800 -0.001 0.000 2.280 436 Q HA 0.098 4.438 4.340 0.000 0.000 0.201 436 Q C -0.708 175.307 176.000 0.025 0.000 0.890 436 Q CA -0.136 55.676 55.803 0.016 0.000 0.947 436 Q CB 0.468 29.222 28.738 0.028 0.000 1.081 436 Q HN 0.488 nan 8.270 nan 0.000 0.502 437 E N 1.166 121.381 120.200 0.025 0.000 2.210 437 E HA -0.216 4.134 4.350 0.000 0.000 0.201 437 E C -0.051 176.575 176.600 0.044 0.000 1.339 437 E CA 0.594 57.014 56.400 0.034 0.000 0.699 437 E CB -0.875 28.842 29.700 0.028 0.000 1.126 437 E HN 0.493 nan 8.360 nan 0.000 0.355 438 Q N -0.744 119.087 119.800 0.050 0.000 2.194 438 Q HA 0.204 4.544 4.340 0.000 0.000 0.214 438 Q C 2.136 178.178 176.000 0.070 0.000 0.838 438 Q CA -0.173 55.668 55.803 0.063 0.000 0.972 438 Q CB 0.456 29.241 28.738 0.078 0.000 1.131 438 Q HN 0.434 nan 8.270 nan 0.000 0.498 439 L N 0.481 121.748 121.223 0.074 0.000 2.043 439 L HA -0.234 4.106 4.340 0.000 0.000 0.212 439 L C 1.316 178.245 176.870 0.099 0.000 1.075 439 L CA 1.529 56.428 54.840 0.099 0.000 0.752 439 L CB -0.137 42.004 42.059 0.136 0.000 0.891 439 L HN 0.135 nan 8.230 nan 0.000 0.432 440 E N -0.537 119.712 120.200 0.082 0.000 2.489 440 E HA -0.006 4.344 4.350 0.000 0.000 0.193 440 E C 0.492 177.132 176.600 0.066 0.000 1.057 440 E CA 0.142 56.586 56.400 0.073 0.000 0.866 440 E CB 0.098 29.835 29.700 0.061 0.000 0.916 440 E HN 0.183 nan 8.360 nan 0.000 0.500 441 K N 1.386 121.827 120.400 0.068 0.000 2.276 441 K HA 0.430 4.750 4.320 0.000 0.000 0.285 441 K C -0.421 176.219 176.600 0.065 0.000 1.062 441 K CA -0.414 55.912 56.287 0.064 0.000 0.918 441 K CB 0.714 33.254 32.500 0.067 0.000 1.055 441 K HN 0.017 nan 8.250 nan 0.000 0.477 442 A N 5.028 127.883 122.820 0.058 0.000 2.445 442 A HA 0.319 4.639 4.320 0.000 0.000 0.242 442 A C -0.496 177.111 177.584 0.039 0.000 1.075 442 A CA -0.206 51.861 52.037 0.050 0.000 0.777 442 A CB 0.155 19.188 19.000 0.054 0.000 1.013 442 A HN 0.780 nan 8.150 nan 0.000 0.493 443 L N 1.558 122.784 121.223 0.006 0.000 2.354 443 L HA 0.360 4.700 4.340 0.000 0.000 0.269 443 L C -0.743 176.090 176.870 -0.061 0.000 1.005 443 L CA -1.029 53.793 54.840 -0.031 0.000 0.819 443 L CB 1.986 43.987 42.059 -0.096 0.000 1.311 443 L HN 0.591 nan 8.230 nan 0.000 0.423 444 D N 1.142 121.514 120.400 -0.047 0.000 2.351 444 D HA 0.244 4.884 4.640 0.000 0.000 0.251 444 D C -0.758 175.462 176.300 -0.133 0.000 1.137 444 D CA 0.140 54.114 54.000 -0.043 0.000 0.879 444 D CB 1.605 42.413 40.800 0.013 0.000 1.181 444 D HN 0.365 nan 8.370 nan 0.000 0.448 445 C N 3.419 122.633 119.300 -0.144 0.000 2.608 445 C HA 0.287 4.747 4.460 0.000 0.000 0.325 445 C C -1.113 173.789 174.990 -0.147 0.000 1.147 445 C CA -0.679 58.219 59.018 -0.200 0.000 1.359 445 C CB 1.282 28.858 27.740 -0.274 0.000 1.912 445 C HN 0.445 nan 8.230 nan 0.000 0.466 446 Q N 4.389 124.112 119.800 -0.128 0.000 2.274 446 Q HA 0.609 4.949 4.340 0.000 0.000 0.256 446 Q C -0.862 175.094 176.000 -0.073 0.000 0.927 446 Q CA 0.109 55.867 55.803 -0.075 0.000 0.939 446 Q CB 1.742 30.452 28.738 -0.046 0.000 1.201 446 Q HN 0.761 nan 8.270 nan 0.000 0.426 447 I N 2.287 122.837 120.570 -0.035 0.000 2.500 447 I HA 0.187 4.357 4.170 0.000 0.000 0.286 447 I C -0.462 175.719 176.117 0.107 0.000 1.063 447 I CA -0.653 60.583 61.300 -0.107 0.000 1.062 447 I CB 1.224 38.923 38.000 -0.501 0.000 1.223 447 I HN 0.695 nan 8.210 nan 0.000 0.435 448 Y N 5.162 125.513 120.300 0.086 0.000 3.389 448 Y HA -0.318 4.232 4.550 0.000 0.000 0.213 448 Y C 1.587 177.479 175.900 -0.013 0.000 1.272 448 Y CA 0.276 58.421 58.100 0.075 0.000 1.444 448 Y CB -1.087 37.438 38.460 0.108 0.000 1.445 448 Y HN 1.050 nan 8.280 nan 0.000 0.583 449 G N -1.332 107.559 108.800 0.152 0.000 2.284 449 G HA2 -0.251 3.709 3.960 0.000 0.000 0.261 449 G HA3 -0.251 3.709 3.960 0.000 0.000 0.261 449 G C 0.265 175.177 174.900 0.020 0.000 0.997 449 G CA 0.177 45.319 45.100 0.070 0.000 0.621 449 G HN 1.405 nan 8.290 nan 0.000 0.534 450 A N -0.677 122.146 122.820 0.005 0.000 2.293 450 A HA 0.657 4.977 4.320 0.000 0.000 0.302 450 A C 0.595 177.958 177.584 -0.368 0.000 1.119 450 A CA 0.422 52.281 52.037 -0.296 0.000 0.823 450 A CB 1.093 19.775 19.000 -0.530 0.000 1.097 450 A HN 1.520 nan 8.150 nan 0.000 0.491 451 C N 1.875 120.849 119.300 -0.543 0.000 2.330 451 C HA 0.783 5.243 4.460 0.000 0.000 0.344 451 C C -1.119 173.376 174.990 -0.824 0.000 1.273 451 C CA -0.480 58.282 59.018 -0.425 0.000 1.879 451 C CB -1.228 26.443 27.740 -0.115 0.000 2.376 451 C HN 0.640 nan 8.230 nan 0.000 0.534 452 Y N 2.713 122.764 120.300 -0.416 0.000 2.462 452 Y HA 0.441 4.991 4.550 0.000 0.000 0.346 452 Y C 0.377 176.095 175.900 -0.304 0.000 0.976 452 Y CA -0.432 57.386 58.100 -0.470 0.000 1.044 452 Y CB 1.824 39.893 38.460 -0.652 0.000 1.230 452 Y HN 0.574 nan 8.280 nan 0.000 0.455 453 S N 3.893 119.541 115.700 -0.087 0.000 2.410 453 S HA 0.624 5.094 4.470 0.000 0.000 0.304 453 S C -0.836 173.777 174.600 0.022 0.000 1.095 453 S CA -0.345 57.854 58.200 -0.002 0.000 1.089 453 S CB -0.598 62.631 63.200 0.049 0.000 0.968 453 S HN 0.518 nan 8.310 nan 0.000 0.480 454 I N 3.780 124.348 120.570 -0.004 0.000 2.433 454 I HA 0.372 4.542 4.170 0.000 0.000 0.292 454 I C 0.005 176.142 176.117 0.034 0.000 1.001 454 I CA -0.731 60.586 61.300 0.028 0.000 1.119 454 I CB 2.063 40.050 38.000 -0.022 0.000 1.289 454 I HN 0.522 nan 8.210 nan 0.000 0.438 455 E N 7.817 128.061 120.200 0.073 0.000 2.130 455 E HA 0.232 4.582 4.350 0.000 0.000 0.284 455 E C -1.601 175.060 176.600 0.102 0.000 1.018 455 E CA -1.802 54.645 56.400 0.079 0.000 0.817 455 E CB 1.123 30.872 29.700 0.082 0.000 1.078 455 E HN 0.301 nan 8.360 nan 0.000 0.396 456 P HA -0.188 nan 4.420 nan 0.000 0.221 456 P C 0.899 178.353 177.300 0.257 0.000 1.145 456 P CA 1.027 64.218 63.100 0.152 0.000 0.795 456 P CB 0.257 32.012 31.700 0.092 0.000 0.775 457 L N -0.533 120.815 121.223 0.209 0.000 2.552 457 L HA -0.023 4.317 4.340 0.000 0.000 0.227 457 L C 1.349 178.318 176.870 0.164 0.000 1.146 457 L CA 0.885 55.858 54.840 0.221 0.000 0.858 457 L CB -0.528 41.627 42.059 0.161 0.000 0.969 457 L HN -0.124 nan 8.230 nan 0.000 0.451 458 D N -0.659 119.830 120.400 0.149 0.000 2.349 458 D HA 0.038 4.678 4.640 0.000 0.000 0.214 458 D C 2.190 178.568 176.300 0.130 0.000 1.063 458 D CA 0.168 54.233 54.000 0.108 0.000 0.847 458 D CB 0.366 41.222 40.800 0.093 0.000 0.933 458 D HN 0.204 nan 8.370 nan 0.000 0.513 459 L N 1.044 122.387 121.223 0.201 0.000 2.021 459 L HA -0.189 4.151 4.340 0.000 0.000 0.215 459 L C -0.441 176.553 176.870 0.206 0.000 1.074 459 L CA 1.740 56.721 54.840 0.235 0.000 0.760 459 L CB -1.515 40.757 42.059 0.355 0.000 0.889 459 L HN 0.060 nan 8.230 nan 0.000 0.433 460 P HA -0.220 nan 4.420 nan 0.000 0.216 460 P C 1.361 178.730 177.300 0.115 0.000 1.157 460 P CA 1.465 64.601 63.100 0.060 0.000 0.880 460 P CB 0.020 31.583 31.700 -0.229 0.000 0.791 461 Q N -1.055 118.754 119.800 0.014 0.000 2.123 461 Q HA -0.058 4.283 4.340 0.000 0.000 0.199 461 Q C 2.184 178.196 176.000 0.020 0.000 0.966 461 Q CA 1.161 56.965 55.803 0.001 0.000 0.845 461 Q CB -0.962 27.753 28.738 -0.039 0.000 0.907 461 Q HN 0.265 nan 8.270 nan 0.000 0.439 462 I N 0.159 120.751 120.570 0.037 0.000 2.226 462 I HA -0.252 3.918 4.170 0.000 0.000 0.245 462 I C 1.983 178.122 176.117 0.036 0.000 1.100 462 I CA 1.163 62.463 61.300 -0.000 0.000 1.374 462 I CB -0.209 37.841 38.000 0.083 0.000 1.057 462 I HN 0.198 nan 8.210 nan 0.000 0.413 463 I N 0.399 121.052 120.570 0.139 0.000 2.315 463 I HA -0.267 3.903 4.170 0.000 0.000 0.248 463 I C 2.592 178.721 176.117 0.020 0.000 1.117 463 I CA 1.353 62.740 61.300 0.144 0.000 1.404 463 I CB -0.359 37.753 38.000 0.187 0.000 1.071 463 I HN 0.305 nan 8.210 nan 0.000 0.419 464 E N 1.161 121.424 120.200 0.105 0.000 2.106 464 E HA -0.275 4.075 4.350 0.000 0.000 0.192 464 E C 2.280 178.872 176.600 -0.013 0.000 0.984 464 E CA 0.961 57.404 56.400 0.071 0.000 0.806 464 E CB 0.103 29.942 29.700 0.232 0.000 0.750 464 E HN 0.154 nan 8.360 nan 0.000 0.458 465 R N 0.513 120.987 120.500 -0.042 0.000 2.075 465 R HA -0.017 4.323 4.340 0.000 0.000 0.232 465 R C 2.210 178.415 176.300 -0.160 0.000 1.126 465 R CA 1.365 57.406 56.100 -0.099 0.000 0.963 465 R CB -0.419 29.800 30.300 -0.135 0.000 0.858 465 R HN 0.266 nan 8.270 nan 0.000 0.435 466 L N -1.078 120.007 121.223 -0.229 0.000 2.127 466 L HA -0.039 4.301 4.340 0.000 0.000 0.203 466 L C 1.609 178.134 176.870 -0.575 0.000 1.080 466 L CA 0.976 55.550 54.840 -0.443 0.000 0.768 466 L CB -0.308 41.399 42.059 -0.587 0.000 0.924 466 L HN 0.361 nan 8.230 nan 0.000 0.444 467 H N -0.841 118.149 119.070 -0.135 0.000 2.827 467 H HA 0.318 4.874 4.556 0.000 0.000 0.269 467 H C 0.895 176.134 175.328 -0.149 0.000 1.031 467 H CA 0.703 56.662 56.048 -0.150 0.000 1.202 467 H CB 0.854 30.504 29.762 -0.186 0.000 1.511 467 H HN 0.285 nan 8.280 nan 0.000 0.517 468 G N 1.093 109.861 108.800 -0.054 0.000 2.758 468 G HA2 -0.242 3.718 3.960 0.000 0.000 0.686 468 G HA3 -0.242 3.718 3.960 0.000 0.000 0.686 468 G C 0.644 175.489 174.900 -0.091 0.000 1.389 468 G CA -0.191 44.883 45.100 -0.044 0.000 0.845 468 G HN 0.262 nan 8.290 nan 0.000 0.572 469 L N 1.053 122.288 121.223 0.019 0.000 2.353 469 L HA -0.105 4.235 4.340 0.000 0.000 0.220 469 L C 3.126 180.025 176.870 0.048 0.000 1.133 469 L CA 2.136 57.057 54.840 0.136 0.000 0.798 469 L CB -0.360 41.830 42.059 0.218 0.000 0.922 469 L HN 0.915 nan 8.230 nan 0.000 0.445 470 S N -0.461 115.219 115.700 -0.033 0.000 2.447 470 S HA -0.132 4.338 4.470 0.000 0.000 0.233 470 S C 2.116 176.635 174.600 -0.135 0.000 1.006 470 S CA 0.694 58.866 58.200 -0.046 0.000 0.957 470 S CB -0.302 62.865 63.200 -0.056 0.000 0.773 470 S HN 0.365 nan 8.310 nan 0.000 0.507 471 A N 0.972 123.612 122.820 -0.298 0.000 2.076 471 A HA 0.121 4.441 4.320 0.000 0.000 0.220 471 A C 1.622 178.999 177.584 -0.345 0.000 1.160 471 A CA 1.039 52.822 52.037 -0.422 0.000 0.653 471 A CB -0.966 17.685 19.000 -0.581 0.000 0.801 471 A HN 0.679 nan 8.150 nan 0.000 0.455 472 F N -1.059 118.917 119.950 0.043 0.000 2.765 472 F HA 0.145 4.672 4.527 0.000 0.000 0.302 472 F C 1.595 177.444 175.800 0.082 0.000 1.111 472 F CA 0.470 58.519 58.000 0.080 0.000 1.359 472 F CB 0.501 39.576 39.000 0.125 0.000 1.097 472 F HN 0.087 nan 8.300 nan 0.000 0.577 473 S N -0.297 115.504 115.700 0.168 0.000 2.787 473 S HA 0.282 4.752 4.470 0.000 0.000 0.255 473 S C 0.431 175.108 174.600 0.129 0.000 1.051 473 S CA -0.368 57.922 58.200 0.149 0.000 1.124 473 S CB 0.289 63.564 63.200 0.126 0.000 1.104 473 S HN 0.026 nan 8.310 nan 0.000 0.623 474 L N 3.662 124.888 121.223 0.006 0.000 2.525 474 L HA 0.198 4.538 4.340 0.000 0.000 0.278 474 L C 0.525 177.342 176.870 -0.089 0.000 1.218 474 L CA 0.585 55.328 54.840 -0.162 0.000 0.878 474 L CB -0.107 41.712 42.059 -0.401 0.000 1.127 474 L HN 0.555 nan 8.230 nan 0.000 0.492 475 H N -0.760 118.112 119.070 -0.329 0.000 2.918 475 H HA 0.325 4.881 4.556 0.000 0.000 0.303 475 H C -0.081 175.111 175.328 -0.227 0.000 1.380 475 H CA -0.598 55.341 56.048 -0.181 0.000 1.134 475 H CB 1.200 30.963 29.762 0.002 0.000 1.842 475 H HN 0.368 nan 8.280 nan 0.000 0.533 476 S N -0.024 115.632 115.700 -0.073 0.000 3.697 476 S HA -0.216 4.254 4.470 0.000 0.000 0.388 476 S C -0.871 173.690 174.600 -0.064 0.000 0.941 476 S CA 0.178 58.331 58.200 -0.078 0.000 1.247 476 S CB -1.971 61.061 63.200 -0.281 0.000 0.904 476 S HN 0.538 nan 8.310 nan 0.000 0.518 477 Y N 2.025 122.342 120.300 0.029 0.000 2.357 477 Y HA 0.346 4.896 4.550 0.000 0.000 0.340 477 Y C 1.288 177.227 175.900 0.064 0.000 1.260 477 Y CA 0.472 58.602 58.100 0.049 0.000 1.425 477 Y CB 0.500 38.985 38.460 0.042 0.000 1.326 477 Y HN 0.538 nan 8.280 nan 0.000 0.580 478 S N 1.781 117.624 115.700 0.238 0.000 2.572 478 S HA 0.101 4.571 4.470 0.000 0.000 0.279 478 S C -2.043 172.634 174.600 0.130 0.000 1.341 478 S CA -1.064 57.222 58.200 0.144 0.000 1.043 478 S CB 1.174 64.438 63.200 0.107 0.000 0.887 478 S HN 0.449 nan 8.310 nan 0.000 0.516 479 P HA 0.010 nan 4.420 nan 0.000 0.216 479 P C 1.754 179.091 177.300 0.061 0.000 1.150 479 P CA 1.584 64.727 63.100 0.072 0.000 0.837 479 P CB -0.418 31.315 31.700 0.055 0.000 0.786 480 G N 0.027 108.860 108.800 0.055 0.000 2.421 480 G HA2 -0.290 3.670 3.960 0.000 0.000 0.216 480 G HA3 -0.290 3.670 3.960 0.000 0.000 0.216 480 G C 1.666 176.594 174.900 0.046 0.000 1.171 480 G CA 0.977 46.102 45.100 0.041 0.000 0.775 480 G HN 0.257 nan 8.290 nan 0.000 0.543 481 E N 0.689 120.934 120.200 0.074 0.000 2.077 481 E HA -0.068 4.282 4.350 0.000 0.000 0.193 481 E C 2.441 179.082 176.600 0.069 0.000 0.989 481 E CA 0.862 57.318 56.400 0.092 0.000 0.800 481 E CB -0.410 29.395 29.700 0.176 0.000 0.746 481 E HN 0.510 nan 8.360 nan 0.000 0.452 482 I N 0.742 121.357 120.570 0.074 0.000 2.226 482 I HA -0.286 3.884 4.170 0.000 0.000 0.245 482 I C 1.838 177.974 176.117 0.031 0.000 1.100 482 I CA 1.125 62.452 61.300 0.045 0.000 1.374 482 I CB -0.457 37.583 38.000 0.067 0.000 1.057 482 I HN 0.160 nan 8.210 nan 0.000 0.413 483 N N 0.786 119.506 118.700 0.034 0.000 2.120 483 N HA -0.200 4.540 4.740 0.000 0.000 0.188 483 N C 1.871 177.385 175.510 0.007 0.000 1.024 483 N CA 1.156 54.220 53.050 0.022 0.000 0.852 483 N CB -0.470 38.031 38.487 0.024 0.000 1.003 483 N HN 0.324 nan 8.380 nan 0.000 0.424 484 R N 0.846 121.346 120.500 -0.000 0.000 2.081 484 R HA -0.047 4.293 4.340 0.000 0.000 0.235 484 R C 1.807 178.076 176.300 -0.052 0.000 1.131 484 R CA 1.051 57.135 56.100 -0.027 0.000 0.960 484 R CB -0.181 30.098 30.300 -0.035 0.000 0.856 484 R HN -0.019 nan 8.270 nan 0.000 0.436 485 V N 1.105 120.993 119.914 -0.043 0.000 2.261 485 V HA -0.231 3.889 4.120 0.000 0.000 0.246 485 V C 2.527 178.599 176.094 -0.036 0.000 1.047 485 V CA 1.957 64.218 62.300 -0.065 0.000 1.015 485 V CB -0.920 30.889 31.823 -0.024 0.000 0.642 485 V HN 0.570 nan 8.190 nan 0.000 0.446 486 A N -0.555 122.262 122.820 -0.005 0.000 1.892 486 A HA -0.291 4.029 4.320 0.000 0.000 0.218 486 A C 2.570 180.161 177.584 0.011 0.000 1.188 486 A CA 2.546 54.593 52.037 0.016 0.000 0.631 486 A CB -0.930 18.086 19.000 0.027 0.000 0.822 486 A HN 0.487 nan 8.150 nan 0.000 0.447 487 S N -1.410 114.290 115.700 0.000 0.000 2.368 487 S HA -0.206 4.264 4.470 0.000 0.000 0.225 487 S C 2.103 176.700 174.600 -0.006 0.000 1.030 487 S CA 1.556 59.757 58.200 0.001 0.000 0.999 487 S CB -0.935 62.263 63.200 -0.004 0.000 0.844 487 S HN 0.803 nan 8.310 nan 0.000 0.459 488 C N 1.546 120.825 119.300 -0.034 0.000 2.429 488 C HA 0.032 4.492 4.460 0.000 0.000 0.277 488 C C 2.488 177.461 174.990 -0.027 0.000 1.262 488 C CA 0.868 59.856 59.018 -0.050 0.000 1.733 488 C CB -1.736 25.934 27.740 -0.118 0.000 2.010 488 C HN 0.671 nan 8.230 nan 0.000 0.483 489 L N 0.318 121.530 121.223 -0.018 0.000 2.046 489 L HA -0.131 4.210 4.340 0.000 0.000 0.208 489 L C 3.065 179.944 176.870 0.015 0.000 1.077 489 L CA 1.814 56.659 54.840 0.009 0.000 0.747 489 L CB -0.887 41.201 42.059 0.049 0.000 0.896 489 L HN 0.366 nan 8.230 nan 0.000 0.432 490 R N 0.096 120.613 120.500 0.029 0.000 2.081 490 R HA -0.170 4.170 4.340 0.000 0.000 0.235 490 R C 2.405 178.759 176.300 0.091 0.000 1.131 490 R CA 1.160 57.289 56.100 0.048 0.000 0.960 490 R CB -0.234 30.097 30.300 0.051 0.000 0.856 490 R HN 0.280 nan 8.270 nan 0.000 0.436 491 K N 1.130 121.578 120.400 0.080 0.000 2.057 491 K HA -0.122 4.198 4.320 0.000 0.000 0.207 491 K C 1.824 178.557 176.600 0.222 0.000 1.049 491 K CA 1.278 57.640 56.287 0.125 0.000 0.931 491 K CB 0.011 32.549 32.500 0.063 0.000 0.714 491 K HN 0.175 nan 8.250 nan 0.000 0.440 492 L N -0.301 120.977 121.223 0.092 0.000 2.558 492 L HA 0.108 4.448 4.340 0.000 0.000 0.225 492 L C 0.992 177.709 176.870 -0.256 0.000 1.128 492 L CA 0.477 55.347 54.840 0.050 0.000 0.868 492 L CB 0.036 42.101 42.059 0.009 0.000 1.006 492 L HN 0.504 nan 8.230 nan 0.000 0.454 493 G N 0.901 109.426 108.800 -0.459 0.000 2.225 493 G HA2 -0.228 3.732 3.960 0.000 0.000 0.264 493 G HA3 -0.228 3.732 3.960 0.000 0.000 0.264 493 G C -0.017 174.744 174.900 -0.232 0.000 1.060 493 G CA 0.039 44.732 45.100 -0.677 0.000 0.833 493 G HN 0.107 nan 8.290 nan 0.000 0.498 494 V N 0.781 120.654 119.914 -0.068 0.000 2.509 494 V HA 0.425 4.545 4.120 0.000 0.000 0.284 494 V C -1.259 174.930 176.094 0.157 0.000 1.047 494 V CA -1.650 60.705 62.300 0.091 0.000 0.952 494 V CB 1.591 33.486 31.823 0.120 0.000 0.988 494 V HN 0.151 nan 8.190 nan 0.000 0.469 495 P HA 0.085 nan 4.420 nan 0.000 0.266 495 P C -2.407 175.042 177.300 0.248 0.000 1.193 495 P CA -0.590 62.561 63.100 0.086 0.000 0.770 495 P CB -0.159 31.408 31.700 -0.223 0.000 0.836 496 P HA 0.021 nan 4.420 nan 0.000 0.271 496 P C 0.945 178.436 177.300 0.318 0.000 1.233 496 P CA 0.061 63.273 63.100 0.186 0.000 0.789 496 P CB 0.738 32.497 31.700 0.099 0.000 0.951 497 L N 0.948 122.358 121.223 0.312 0.000 2.081 497 L HA -0.244 4.096 4.340 0.000 0.000 0.212 497 L C 2.901 179.972 176.870 0.334 0.000 1.080 497 L CA 2.096 57.153 54.840 0.361 0.000 0.754 497 L CB -0.887 41.277 42.059 0.175 0.000 0.893 497 L HN 0.494 nan 8.230 nan 0.000 0.433 498 R N 0.695 121.322 120.500 0.212 0.000 2.127 498 R HA -0.130 4.210 4.340 0.000 0.000 0.238 498 R C 2.199 178.589 176.300 0.150 0.000 1.134 498 R CA 1.353 57.557 56.100 0.172 0.000 0.975 498 R CB -0.740 29.623 30.300 0.104 0.000 0.865 498 R HN 0.259 nan 8.270 nan 0.000 0.447 499 A N 0.703 123.565 122.820 0.071 0.000 2.014 499 A HA -0.060 4.260 4.320 0.000 0.000 0.218 499 A C 1.505 179.020 177.584 -0.115 0.000 1.163 499 A CA 0.737 52.731 52.037 -0.072 0.000 0.652 499 A CB -0.776 18.088 19.000 -0.226 0.000 0.808 499 A HN 0.569 nan 8.150 nan 0.000 0.449 500 W N -0.387 121.028 121.300 0.192 0.000 2.518 500 W HA 0.087 4.747 4.660 0.000 0.000 0.273 500 W C 2.476 179.215 176.519 0.367 0.000 1.247 500 W CA 0.725 58.225 57.345 0.258 0.000 1.288 500 W CB -0.035 29.575 29.460 0.249 0.000 1.107 500 W HN 0.201 nan 8.180 nan 0.000 0.586 501 R N -0.520 120.298 120.500 0.530 0.000 2.073 501 R HA -0.208 4.132 4.340 0.000 0.000 0.234 501 R C 1.995 178.419 176.300 0.207 0.000 1.134 501 R CA 1.972 58.332 56.100 0.433 0.000 0.952 501 R CB -0.786 29.731 30.300 0.363 0.000 0.850 501 R HN 0.233 nan 8.270 nan 0.000 0.433 502 H N 0.800 119.918 119.070 0.080 0.000 2.290 502 H HA -0.064 4.492 4.556 0.000 0.000 0.298 502 H C 1.985 177.298 175.328 -0.025 0.000 1.087 502 H CA 1.952 57.999 56.048 -0.002 0.000 1.291 502 H CB 0.073 29.817 29.762 -0.029 0.000 1.369 502 H HN 0.030 nan 8.280 nan 0.000 0.492 503 R N -0.208 120.238 120.500 -0.090 0.000 2.081 503 R HA -0.069 4.271 4.340 0.000 0.000 0.235 503 R C 2.564 178.801 176.300 -0.105 0.000 1.131 503 R CA 1.060 57.068 56.100 -0.153 0.000 0.960 503 R CB -0.362 29.895 30.300 -0.072 0.000 0.856 503 R HN 0.415 nan 8.270 nan 0.000 0.436 504 A N 1.282 124.119 122.820 0.028 0.000 1.930 504 A HA -0.157 4.163 4.320 0.000 0.000 0.217 504 A C 2.072 179.452 177.584 -0.341 0.000 1.175 504 A CA 1.105 53.080 52.037 -0.105 0.000 0.627 504 A CB -0.316 18.738 19.000 0.090 0.000 0.815 504 A HN 0.220 nan 8.150 nan 0.000 0.443 505 R N -0.260 120.086 120.500 -0.258 0.000 2.091 505 R HA -0.153 4.187 4.340 0.000 0.000 0.238 505 R C 1.843 177.985 176.300 -0.262 0.000 1.136 505 R CA 1.798 57.748 56.100 -0.249 0.000 0.959 505 R CB -0.412 29.791 30.300 -0.161 0.000 0.856 505 R HN 0.611 nan 8.270 nan 0.000 0.437 506 N N -0.233 118.296 118.700 -0.285 0.000 2.216 506 N HA -0.097 4.643 4.740 0.000 0.000 0.183 506 N C 1.674 177.037 175.510 -0.244 0.000 1.017 506 N CA 0.885 53.785 53.050 -0.250 0.000 0.861 506 N CB -0.078 38.246 38.487 -0.272 0.000 0.986 506 N HN -0.050 nan 8.380 nan 0.000 0.428 507 V N 0.993 120.722 119.914 -0.309 0.000 2.358 507 V HA -0.184 3.936 4.120 0.000 0.000 0.246 507 V C 2.394 178.231 176.094 -0.429 0.000 1.047 507 V CA 1.479 63.570 62.300 -0.348 0.000 1.035 507 V CB -0.487 31.062 31.823 -0.456 0.000 0.658 507 V HN 0.296 nan 8.190 nan 0.000 0.452 508 R N 0.406 120.565 120.500 -0.568 0.000 2.083 508 R HA -0.196 4.144 4.340 0.000 0.000 0.237 508 R C 2.298 178.466 176.300 -0.220 0.000 1.137 508 R CA 1.833 57.678 56.100 -0.424 0.000 0.951 508 R CB -0.482 29.609 30.300 -0.349 0.000 0.851 508 R HN 0.476 nan 8.270 nan 0.000 0.434 509 A N 1.125 123.828 122.820 -0.195 0.000 1.902 509 A HA -0.175 4.145 4.320 0.000 0.000 0.217 509 A C 2.200 179.724 177.584 -0.100 0.000 1.181 509 A CA 1.564 53.525 52.037 -0.128 0.000 0.623 509 A CB -0.451 18.477 19.000 -0.120 0.000 0.818 509 A HN 0.397 nan 8.150 nan 0.000 0.443 510 R N -0.543 119.891 120.500 -0.110 0.000 2.081 510 R HA -0.019 4.321 4.340 0.000 0.000 0.235 510 R C 2.087 178.360 176.300 -0.045 0.000 1.131 510 R CA 1.412 57.470 56.100 -0.071 0.000 0.960 510 R CB -0.543 29.715 30.300 -0.070 0.000 0.856 510 R HN 0.490 nan 8.270 nan 0.000 0.436 511 L N 0.640 121.828 121.223 -0.059 0.000 2.046 511 L HA -0.202 4.138 4.340 0.000 0.000 0.208 511 L C 2.405 179.268 176.870 -0.011 0.000 1.077 511 L CA 1.249 56.080 54.840 -0.015 0.000 0.747 511 L CB -0.424 41.614 42.059 -0.034 0.000 0.896 511 L HN 0.229 nan 8.230 nan 0.000 0.432 512 L N -0.424 120.778 121.223 -0.036 0.000 2.046 512 L HA -0.207 4.133 4.340 0.000 0.000 0.208 512 L C 2.871 179.730 176.870 -0.017 0.000 1.077 512 L CA 1.595 56.420 54.840 -0.026 0.000 0.747 512 L CB -0.597 41.436 42.059 -0.043 0.000 0.896 512 L HN 0.409 nan 8.230 nan 0.000 0.432 513 S N -0.235 115.450 115.700 -0.023 0.000 2.419 513 S HA -0.187 4.283 4.470 0.000 0.000 0.233 513 S C 1.938 176.535 174.600 -0.004 0.000 1.016 513 S CA 0.778 58.969 58.200 -0.016 0.000 0.974 513 S CB -0.401 62.786 63.200 -0.022 0.000 0.786 513 S HN 0.418 nan 8.310 nan 0.000 0.492 514 R N 1.400 121.902 120.500 0.004 0.000 2.276 514 R HA 0.249 4.589 4.340 0.000 0.000 0.203 514 R C 1.657 177.969 176.300 0.020 0.000 1.017 514 R CA 0.323 56.433 56.100 0.017 0.000 1.010 514 R CB -0.791 29.528 30.300 0.032 0.000 0.900 514 R HN 0.574 nan 8.270 nan 0.000 0.469 515 G N 0.442 109.251 108.800 0.015 0.000 2.622 515 G HA2 -0.225 3.735 3.960 0.000 0.000 0.272 515 G HA3 -0.225 3.735 3.960 0.000 0.000 0.272 515 G C 0.512 175.429 174.900 0.028 0.000 1.308 515 G CA -0.169 44.941 45.100 0.018 0.000 0.919 515 G HN 0.623 nan 8.290 nan 0.000 0.565 516 G N -1.190 107.626 108.800 0.026 0.000 2.581 516 G HA2 -0.243 3.717 3.960 0.000 0.000 0.291 516 G HA3 -0.243 3.717 3.960 0.000 0.000 0.291 516 G C 1.098 176.020 174.900 0.036 0.000 1.277 516 G CA 1.475 46.593 45.100 0.030 0.000 0.959 516 G HN 1.481 nan 8.290 nan 0.000 0.554 517 R N 0.151 120.677 120.500 0.043 0.000 2.105 517 R HA 0.053 4.393 4.340 0.000 0.000 0.239 517 R C 3.218 179.561 176.300 0.072 0.000 1.135 517 R CA 2.018 58.148 56.100 0.050 0.000 0.967 517 R CB -0.559 29.777 30.300 0.060 0.000 0.861 517 R HN 0.701 nan 8.270 nan 0.000 0.442 518 A N 1.315 124.186 122.820 0.086 0.000 1.902 518 A HA -0.119 4.201 4.320 0.000 0.000 0.217 518 A C 2.382 180.007 177.584 0.067 0.000 1.181 518 A CA 1.680 53.782 52.037 0.108 0.000 0.623 518 A CB -0.641 18.422 19.000 0.105 0.000 0.818 518 A HN 0.395 nan 8.150 nan 0.000 0.443 519 A N -0.163 122.685 122.820 0.047 0.000 1.972 519 A HA -0.050 4.270 4.320 0.000 0.000 0.219 519 A C 2.072 179.685 177.584 0.047 0.000 1.169 519 A CA 1.414 53.471 52.037 0.033 0.000 0.635 519 A CB -0.586 18.429 19.000 0.025 0.000 0.810 519 A HN 0.508 nan 8.150 nan 0.000 0.446 520 I N -0.729 119.872 120.570 0.053 0.000 2.361 520 I HA -0.310 3.860 4.170 0.000 0.000 0.251 520 I C 2.371 178.525 176.117 0.061 0.000 1.133 520 I CA 0.918 62.260 61.300 0.070 0.000 1.413 520 I CB -0.414 37.574 38.000 -0.019 0.000 1.073 520 I HN 0.382 nan 8.210 nan 0.000 0.424 521 C N 0.706 120.017 119.300 0.018 0.000 2.446 521 C HA -0.055 4.405 4.460 0.000 0.000 0.277 521 C C 2.999 177.993 174.990 0.008 0.000 1.275 521 C CA 1.015 60.004 59.018 -0.049 0.000 1.727 521 C CB -1.621 26.052 27.740 -0.113 0.000 2.010 521 C HN 0.649 nan 8.230 nan 0.000 0.486 522 G N 0.327 109.158 108.800 0.052 0.000 2.418 522 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 522 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 522 G C 1.622 176.579 174.900 0.095 0.000 1.158 522 G CA 1.163 46.330 45.100 0.110 0.000 0.771 522 G HN 0.639 nan 8.290 nan 0.000 0.545 523 K N -0.715 119.711 120.400 0.043 0.000 1.973 523 K HA -0.109 4.211 4.320 0.000 0.000 0.212 523 K C 2.270 178.790 176.600 -0.133 0.000 1.047 523 K CA 1.369 57.632 56.287 -0.040 0.000 0.937 523 K CB -0.340 32.150 32.500 -0.017 0.000 0.721 523 K HN 0.350 nan 8.250 nan 0.000 0.440 524 Y N 1.015 121.157 120.300 -0.263 0.000 2.206 524 Y HA -0.053 4.497 4.550 0.000 0.000 0.292 524 Y C 2.111 177.783 175.900 -0.380 0.000 1.123 524 Y CA 0.962 58.756 58.100 -0.510 0.000 1.142 524 Y CB -0.230 37.633 38.460 -0.996 0.000 1.006 524 Y HN 0.014 nan 8.280 nan 0.000 0.518 525 L N -1.876 119.262 121.223 -0.141 0.000 2.201 525 L HA -0.135 4.205 4.340 0.000 0.000 0.212 525 L C 0.773 177.388 176.870 -0.425 0.000 1.105 525 L CA 1.281 55.972 54.840 -0.248 0.000 0.775 525 L CB -0.372 41.357 42.059 -0.550 0.000 0.913 525 L HN 0.173 nan 8.230 nan 0.000 0.440 526 F N -1.652 118.266 119.950 -0.053 0.000 2.735 526 F HA 0.185 4.713 4.527 0.000 0.000 0.304 526 F C 1.565 177.066 175.800 -0.500 0.000 1.119 526 F CA -0.346 57.424 58.000 -0.383 0.000 1.280 526 F CB -0.359 38.417 39.000 -0.374 0.000 0.994 526 F HN -0.078 nan 8.300 nan 0.000 0.520 527 N N 1.066 119.698 118.700 -0.114 0.000 2.443 527 N HA -0.181 4.559 4.740 0.000 0.000 0.184 527 N C 1.853 177.336 175.510 -0.045 0.000 1.037 527 N CA 1.343 54.340 53.050 -0.088 0.000 0.896 527 N CB -0.147 38.308 38.487 -0.052 0.000 0.959 527 N HN 0.554 nan 8.380 nan 0.000 0.442 528 W N -0.825 120.521 121.300 0.076 0.000 2.595 528 W HA 0.246 4.906 4.660 0.000 0.000 0.257 528 W C 1.109 177.691 176.519 0.105 0.000 1.267 528 W CA 0.532 57.928 57.345 0.086 0.000 1.300 528 W CB -0.720 28.801 29.460 0.101 0.000 1.120 528 W HN 0.030 nan 8.180 nan 0.000 0.618 529 A N 1.497 123.909 122.820 -0.681 0.000 2.178 529 A HA 0.247 4.567 4.320 0.000 0.000 0.211 529 A C 0.874 178.334 177.584 -0.206 0.000 1.157 529 A CA 0.968 52.653 52.037 -0.587 0.000 0.780 529 A CB -0.718 17.688 19.000 -0.990 0.000 0.828 529 A HN 0.135 nan 8.150 nan 0.000 0.476 530 V N -3.199 116.627 119.914 -0.146 0.000 2.628 530 V HA 0.478 4.598 4.120 0.000 0.000 0.306 530 V C 0.820 176.894 176.094 -0.033 0.000 1.045 530 V CA -0.566 61.687 62.300 -0.080 0.000 0.905 530 V CB 1.693 33.459 31.823 -0.094 0.000 0.997 530 V HN 0.292 nan 8.190 nan 0.000 0.436 531 K N 1.826 122.215 120.400 -0.018 0.000 2.103 531 K HA 0.024 4.344 4.320 0.000 0.000 0.204 531 K C 0.847 177.432 176.600 -0.023 0.000 1.052 531 K CA 1.337 57.618 56.287 -0.010 0.000 0.945 531 K CB -0.014 32.484 32.500 -0.003 0.000 0.722 531 K HN 0.837 nan 8.250 nan 0.000 0.443 532 T N 3.530 118.066 114.554 -0.031 0.000 3.185 532 T HA 0.120 4.470 4.350 0.000 0.000 0.287 532 T C -0.697 173.975 174.700 -0.047 0.000 1.051 532 T CA -0.318 61.760 62.100 -0.036 0.000 1.051 532 T CB 0.423 69.269 68.868 -0.035 0.000 1.034 532 T HN 0.058 nan 8.240 nan 0.000 0.685 533 K N 2.865 123.237 120.400 -0.046 0.000 2.355 533 K HA 0.267 4.588 4.320 0.000 0.000 0.270 533 K C 0.332 176.889 176.600 -0.070 0.000 1.003 533 K CA -0.187 56.066 56.287 -0.057 0.000 0.957 533 K CB 0.945 33.417 32.500 -0.047 0.000 0.939 533 K HN 0.476 nan 8.250 nan 0.000 0.482 534 L N 1.485 122.650 121.223 -0.098 0.000 2.375 534 L HA 0.296 4.637 4.340 0.000 0.000 0.268 534 L C 0.742 177.531 176.870 -0.134 0.000 1.058 534 L CA -0.789 53.982 54.840 -0.116 0.000 0.803 534 L CB 0.754 42.724 42.059 -0.148 0.000 1.212 534 L HN 0.437 nan 8.230 nan 0.000 0.451 535 K N 2.561 122.890 120.400 -0.117 0.000 2.338 535 K HA 0.293 4.613 4.320 0.000 0.000 0.290 535 K C -0.881 175.617 176.600 -0.171 0.000 1.069 535 K CA -0.270 55.955 56.287 -0.104 0.000 0.941 535 K CB 0.230 32.693 32.500 -0.060 0.000 1.023 535 K HN 0.445 nan 8.250 nan 0.000 0.477 536 L N 5.697 126.802 121.223 -0.198 0.000 2.282 536 L HA 0.169 4.509 4.340 0.000 0.000 0.287 536 L C 0.552 177.406 176.870 -0.027 0.000 1.075 536 L CA -0.636 54.013 54.840 -0.318 0.000 0.839 536 L CB 0.389 42.233 42.059 -0.358 0.000 1.219 536 L HN 0.697 nan 8.230 nan 0.000 0.434 537 T N 0.594 115.180 114.554 0.052 0.000 2.918 537 T HA 0.473 4.823 4.350 0.000 0.000 0.283 537 T C -2.476 172.361 174.700 0.228 0.000 1.001 537 T CA -2.289 59.886 62.100 0.125 0.000 1.041 537 T CB 1.206 70.124 68.868 0.083 0.000 1.028 537 T HN 0.165 nan 8.240 nan 0.000 0.511 538 P HA 0.122 nan 4.420 nan 0.000 0.261 538 P C -0.391 176.964 177.300 0.092 0.000 1.173 538 P CA 0.113 63.292 63.100 0.132 0.000 0.760 538 P CB 0.075 31.824 31.700 0.081 0.000 0.783 539 I N 2.502 123.090 120.570 0.031 0.000 2.471 539 I HA 0.056 4.226 4.170 0.000 0.000 0.286 539 I C 1.645 177.744 176.117 -0.030 0.000 1.079 539 I CA -0.183 61.078 61.300 -0.064 0.000 1.398 539 I CB 1.109 38.975 38.000 -0.223 0.000 1.403 539 I HN 0.434 nan 8.210 nan 0.000 0.530 540 A N 5.897 128.704 122.820 -0.022 0.000 1.892 540 A HA -0.232 4.088 4.320 0.000 0.000 0.218 540 A C 2.394 179.963 177.584 -0.025 0.000 1.188 540 A CA 2.122 54.150 52.037 -0.014 0.000 0.631 540 A CB -0.633 18.362 19.000 -0.009 0.000 0.822 540 A HN 0.881 nan 8.150 nan 0.000 0.447 541 A N -0.411 122.387 122.820 -0.037 0.000 2.019 541 A HA 0.168 4.488 4.320 0.000 0.000 0.219 541 A C 2.443 179.999 177.584 -0.046 0.000 1.164 541 A CA 1.982 53.995 52.037 -0.039 0.000 0.644 541 A CB -0.884 18.091 19.000 -0.042 0.000 0.805 541 A HN 1.079 nan 8.150 nan 0.000 0.449 542 A N 0.059 122.852 122.820 -0.046 0.000 1.877 542 A HA 0.273 4.593 4.320 0.000 0.000 0.216 542 A C 1.811 179.368 177.584 -0.045 0.000 1.186 542 A CA 1.350 53.361 52.037 -0.044 0.000 0.620 542 A CB -1.485 17.503 19.000 -0.019 0.000 0.822 542 A HN 0.846 nan 8.150 nan 0.000 0.443 546 D N 4.301 124.598 120.400 -0.172 0.000 2.373 546 D HA 0.435 5.075 4.640 0.000 0.000 0.227 546 D C 0.190 176.304 176.300 -0.311 0.000 1.091 546 D CA -0.115 53.778 54.000 -0.179 0.000 0.840 546 D CB 1.222 41.954 40.800 -0.113 0.000 1.060 546 D HN 0.448 nan 8.370 nan 0.000 0.502 547 L N 2.760 123.754 121.223 -0.381 0.000 2.857 547 L HA 0.094 4.434 4.340 0.000 0.000 0.249 547 L C 1.975 178.661 176.870 -0.305 0.000 1.172 547 L CA -0.109 54.313 54.840 -0.696 0.000 0.980 547 L CB 0.102 41.636 42.059 -0.875 0.000 1.299 547 L HN 0.336 nan 8.230 nan 0.000 0.535 548 S N -1.036 114.600 115.700 -0.107 0.000 2.400 548 S HA -0.232 4.239 4.470 0.000 0.000 0.232 548 S C 2.124 176.771 174.600 0.079 0.000 1.025 548 S CA 1.540 59.767 58.200 0.046 0.000 0.993 548 S CB -0.291 62.923 63.200 0.023 0.000 0.808 548 S HN 0.431 nan 8.310 nan 0.000 0.478 549 S N -0.051 115.669 115.700 0.033 0.000 2.419 549 S HA -0.073 4.397 4.470 0.000 0.000 0.233 549 S C 1.321 176.075 174.600 0.257 0.000 1.016 549 S CA 1.003 59.278 58.200 0.124 0.000 0.974 549 S CB -0.648 62.615 63.200 0.105 0.000 0.786 549 S HN 0.759 nan 8.310 nan 0.000 0.492 550 W N 0.858 121.966 121.300 -0.319 0.000 2.436 550 W HA 0.283 4.943 4.660 0.000 0.000 0.284 550 W C 0.270 176.290 176.519 -0.831 0.000 1.225 550 W CA -0.247 56.626 57.345 -0.788 0.000 1.271 550 W CB -0.797 27.756 29.460 -1.511 0.000 1.114 550 W HN 0.268 nan 8.180 nan 0.000 0.559 551 F N -0.181 119.930 119.950 0.268 0.000 2.471 551 F HA 0.322 4.849 4.527 0.000 0.000 0.318 551 F C 0.906 176.866 175.800 0.268 0.000 1.308 551 F CA -0.168 58.007 58.000 0.292 0.000 1.162 551 F CB 0.213 39.316 39.000 0.172 0.000 1.383 551 F HN -0.383 nan 8.300 nan 0.000 0.552 552 T N -0.343 114.445 114.554 0.391 0.000 3.138 552 T HA 0.574 4.925 4.350 0.000 0.000 0.245 552 T C 0.604 175.475 174.700 0.285 0.000 0.982 552 T CA 0.428 62.694 62.100 0.278 0.000 1.134 552 T CB 0.468 69.471 68.868 0.225 0.000 1.032 552 T HN 0.303 nan 8.240 nan 0.000 0.442 553 A N 0.390 123.353 122.820 0.238 0.000 2.566 553 A HA 0.774 5.094 4.320 0.000 0.000 0.292 553 A C -0.267 177.029 177.584 -0.480 0.000 1.112 553 A CA -0.431 51.595 52.037 -0.018 0.000 0.707 553 A CB 1.039 19.872 19.000 -0.279 0.000 1.302 553 A HN 0.351 nan 8.150 nan 0.000 0.409 554 G N -1.251 106.945 108.800 -1.007 0.000 2.400 554 G HA2 0.532 4.492 3.960 0.000 0.000 0.301 554 G HA3 0.532 4.492 3.960 0.000 0.000 0.301 554 G C -0.837 173.386 174.900 -1.127 0.000 1.154 554 G CA -0.073 44.086 45.100 -1.568 0.000 0.852 554 G HN 0.615 nan 8.290 nan 0.000 0.511 555 Y N 0.347 120.422 120.300 -0.374 0.000 2.768 555 Y HA 0.243 4.793 4.550 0.000 0.000 0.249 555 Y C 1.181 176.998 175.900 -0.139 0.000 1.146 555 Y CA -0.723 57.258 58.100 -0.198 0.000 1.171 555 Y CB 0.357 38.732 38.460 -0.143 0.000 1.249 555 Y HN 0.382 nan 8.280 nan 0.000 0.567 556 S N 1.093 116.764 115.700 -0.048 0.000 2.626 556 S HA 0.242 4.712 4.470 0.000 0.000 0.303 556 S C 1.394 176.014 174.600 0.034 0.000 1.256 556 S CA 1.280 59.485 58.200 0.009 0.000 1.069 556 S CB 0.187 63.398 63.200 0.018 0.000 0.807 556 S HN 0.943 nan 8.310 nan 0.000 0.500 557 G N 2.955 111.779 108.800 0.040 0.000 2.189 557 G HA2 -0.267 3.693 3.960 0.000 0.000 0.267 557 G HA3 -0.267 3.693 3.960 0.000 0.000 0.267 557 G C 0.813 175.746 174.900 0.056 0.000 0.975 557 G CA 0.298 45.428 45.100 0.050 0.000 0.644 557 G HN 1.072 nan 8.290 nan 0.000 0.537 558 G N -0.161 108.676 108.800 0.062 0.000 2.920 558 G HA2 0.354 4.314 3.960 0.000 0.000 0.208 558 G HA3 0.354 4.314 3.960 0.000 0.000 0.208 558 G C 0.545 175.471 174.900 0.043 0.000 1.159 558 G CA 1.142 46.294 45.100 0.087 0.000 0.784 558 G HN 1.260 nan 8.290 nan 0.000 0.535 559 D N -0.636 119.757 120.400 -0.011 0.000 2.699 559 D HA -0.163 4.477 4.640 0.000 0.000 0.239 559 D C -0.088 176.162 176.300 -0.083 0.000 1.136 559 D CA 0.316 54.285 54.000 -0.052 0.000 0.668 559 D CB -1.178 39.603 40.800 -0.032 0.000 1.060 559 D HN 0.100 nan 8.370 nan 0.000 0.429 560 I N 1.145 121.625 120.570 -0.149 0.000 2.412 560 I HA 0.405 4.575 4.170 0.000 0.000 0.296 560 I C -0.061 175.845 176.117 -0.351 0.000 0.987 560 I CA -0.730 60.392 61.300 -0.297 0.000 1.180 560 I CB 1.288 38.961 38.000 -0.546 0.000 1.340 560 I HN 0.138 nan 8.210 nan 0.000 0.455 561 Y N 5.545 125.546 120.300 -0.498 0.000 2.373 561 Y HA 0.462 5.012 4.550 0.000 0.000 0.336 561 Y C -0.614 175.033 175.900 -0.422 0.000 0.979 561 Y CA -0.427 57.391 58.100 -0.469 0.000 1.080 561 Y CB 1.292 39.582 38.460 -0.284 0.000 1.190 561 Y HN 0.654 nan 8.280 nan 0.000 0.446 562 H N 0.000 118.456 119.070 -1.023 0.000 2.539 562 H HA 0.000 4.556 4.556 0.000 0.000 0.296 562 H CA 0.000 55.581 56.048 -0.778 0.000 1.023 562 H CB 0.000 29.312 29.762 -0.750 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496