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 1hp5_1_A DATA FIRST_RESID 8 DATA SEQUENCE DRKAPVRPTP LDRVIPAPAS VDPGGAPYRI TRGTHIRVDD SREARRVGDY DATA SEQUENCE LADLLRPATG YRLPVTAHGH GGIRLRLAGG PYGDEGYRLD SGPAGVTITA DATA SEQUENCE RKAAGLFHGV QTLRQLLPPA VEKDSAQPGP WLVAGGTIED TPRYAWRSAM DATA SEQUENCE LDVSRHFFGV DEVKRYIDRV ARYKYNKLHL HLSDDQGWRI AIDSWPRLAT DATA SEQUENCE YGGSTEVGGG PGGYYTKAEY KEIVRYAASR HLEVVPEIDM PGHTNAALAS DATA SEQUENCE YAELNcDGVA PPLYTGTKVG FSSLcVDKDV TYDFVDDVIG ELAALTPGRY DATA SEQUENCE LHIGGDEAHS TPKADFVAFM KRVQPIVAKY GKTVVGWHQL AGAEPVEGAL DATA SEQUENCE VQYWGLDRTG DAEKAEVAEA ARNGTGLILS PADRTYLDMK YTKDTPLGLS DATA SEQUENCE WAGYVEVQRS YDWDPAGYLP GAPADAVRGV EAPLWTETLS DPDQLDYMAF DATA SEQUENCE PRLPGVAELG WSPASTHDWD TYKVRLAAQA PYWEAAGIDF YRSPQVPWT 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.256 176.300 -0.073 0.000 2.045 8 D CA 0.000 53.962 54.000 -0.064 0.000 0.868 8 D CB 0.000 40.760 40.800 -0.067 0.000 0.688 9 R N 0.759 121.221 120.500 -0.063 0.000 2.081 9 R HA -0.065 4.274 4.340 -0.002 0.000 0.235 9 R C 1.401 177.631 176.300 -0.116 0.000 1.131 9 R CA 1.411 57.469 56.100 -0.069 0.000 0.960 9 R CB 0.050 30.326 30.300 -0.041 0.000 0.856 9 R HN -0.017 nan 8.270 nan 0.000 0.436 10 K N -0.013 120.315 120.400 -0.120 0.000 2.228 10 K HA 0.064 4.383 4.320 -0.002 0.000 0.202 10 K C 0.536 177.023 176.600 -0.187 0.000 1.051 10 K CA 1.018 57.207 56.287 -0.164 0.000 0.960 10 K CB 0.559 32.987 32.500 -0.120 0.000 0.743 10 K HN 0.090 nan 8.250 nan 0.000 0.458 11 A N 1.526 124.251 122.820 -0.159 0.000 3.030 11 A HA 0.393 4.712 4.320 -0.002 0.000 0.335 11 A C -2.705 174.790 177.584 -0.149 0.000 1.089 11 A CA -1.575 50.353 52.037 -0.180 0.000 0.807 11 A CB 0.117 19.010 19.000 -0.178 0.000 1.099 11 A HN -0.083 nan 8.150 nan 0.000 0.474 12 P HA 0.058 nan 4.420 nan 0.000 0.265 12 P C 1.323 178.561 177.300 -0.103 0.000 1.187 12 P CA 0.017 63.056 63.100 -0.102 0.000 0.766 12 P CB 0.947 32.596 31.700 -0.084 0.000 0.820 13 V N 2.936 122.801 119.914 -0.083 0.000 2.469 13 V HA -0.176 3.943 4.120 -0.002 0.000 0.251 13 V C 1.193 177.242 176.094 -0.076 0.000 1.064 13 V CA 1.770 64.023 62.300 -0.079 0.000 1.066 13 V CB -0.773 31.013 31.823 -0.061 0.000 0.667 13 V HN 0.569 nan 8.190 nan 0.000 0.461 14 R N -0.156 120.305 120.500 -0.065 0.000 2.837 14 R HA 0.437 4.776 4.340 -0.002 0.000 0.271 14 R C -2.634 173.638 176.300 -0.047 0.000 0.993 14 R CA -1.940 54.128 56.100 -0.054 0.000 0.931 14 R CB 1.036 31.312 30.300 -0.040 0.000 1.206 14 R HN 0.067 nan 8.270 nan 0.000 0.474 15 P HA -0.060 nan 4.420 nan 0.000 0.268 15 P C -0.179 177.119 177.300 -0.003 0.000 1.208 15 P CA 0.015 63.106 63.100 -0.013 0.000 0.777 15 P CB 0.437 32.136 31.700 -0.001 0.000 0.875 16 T N -0.184 114.379 114.554 0.016 0.000 2.907 16 T HA 0.305 4.654 4.350 -0.002 0.000 0.298 16 T C -2.324 172.376 174.700 0.001 0.000 1.017 16 T CA -1.670 60.437 62.100 0.013 0.000 1.118 16 T CB -0.413 68.480 68.868 0.042 0.000 0.948 16 T HN 0.187 nan 8.240 nan 0.000 0.531 17 P HA 0.028 nan 4.420 nan 0.000 0.264 17 P C 0.869 178.162 177.300 -0.012 0.000 1.183 17 P CA -0.420 62.670 63.100 -0.016 0.000 0.763 17 P CB 0.328 32.010 31.700 -0.031 0.000 0.807 18 L N 3.698 124.921 121.223 0.000 0.000 2.187 18 L HA -0.167 4.172 4.340 -0.002 0.000 0.213 18 L C 1.544 178.417 176.870 0.004 0.000 1.100 18 L CA 1.994 56.840 54.840 0.010 0.000 0.765 18 L CB -0.808 41.263 42.059 0.020 0.000 0.904 18 L HN 0.434 nan 8.230 nan 0.000 0.437 19 D N -1.119 119.277 120.400 -0.006 0.000 2.354 19 D HA -0.163 4.476 4.640 -0.002 0.000 0.209 19 D C 1.375 177.658 176.300 -0.028 0.000 1.015 19 D CA -0.065 53.931 54.000 -0.006 0.000 0.867 19 D CB -0.344 40.453 40.800 -0.005 0.000 0.933 19 D HN 0.306 nan 8.370 nan 0.000 0.520 20 R N 1.480 121.951 120.500 -0.049 0.000 4.154 20 R HA 0.242 4.581 4.340 -0.002 0.000 0.186 20 R C -0.483 175.753 176.300 -0.106 0.000 1.750 20 R CA -0.246 55.801 56.100 -0.088 0.000 1.431 20 R CB -0.276 29.967 30.300 -0.095 0.000 1.383 20 R HN 0.115 nan 8.270 nan 0.000 0.788 21 V N 0.227 120.091 119.914 -0.083 0.000 3.114 21 V HA 0.639 4.758 4.120 -0.002 0.000 0.308 21 V C -0.858 175.207 176.094 -0.047 0.000 1.168 21 V CA -1.073 61.175 62.300 -0.087 0.000 1.015 21 V CB 2.349 34.133 31.823 -0.065 0.000 1.050 21 V HN 0.294 nan 8.190 nan 0.000 0.433 22 I N 3.165 123.723 120.570 -0.019 0.000 2.466 22 I HA 0.532 4.701 4.170 -0.002 0.000 0.289 22 I C -2.577 173.587 176.117 0.077 0.000 1.026 22 I CA -2.107 59.233 61.300 0.066 0.000 1.078 22 I CB 2.547 40.606 38.000 0.098 0.000 1.249 22 I HN 0.498 nan 8.210 nan 0.000 0.429 23 P HA 0.078 nan 4.420 nan 0.000 0.270 23 P C -0.507 176.816 177.300 0.038 0.000 1.223 23 P CA -0.316 62.790 63.100 0.011 0.000 0.785 23 P CB 0.582 32.230 31.700 -0.088 0.000 0.923 24 A N 3.655 126.559 122.820 0.141 0.000 2.492 24 A HA 0.309 4.628 4.320 -0.002 0.000 0.254 24 A C -2.111 175.574 177.584 0.169 0.000 1.091 24 A CA -0.895 51.219 52.037 0.129 0.000 0.768 24 A CB -1.215 17.875 19.000 0.149 0.000 1.028 24 A HN 0.386 nan 8.150 nan 0.000 0.498 25 P HA 0.196 nan 4.420 nan 0.000 0.272 25 P C 0.852 178.250 177.300 0.163 0.000 1.223 25 P CA 0.454 63.662 63.100 0.180 0.000 0.784 25 P CB 0.891 32.656 31.700 0.107 0.000 0.923 26 A N 1.626 124.549 122.820 0.172 0.000 1.972 26 A HA -0.040 4.279 4.320 -0.002 0.000 0.219 26 A C 1.081 178.690 177.584 0.043 0.000 1.169 26 A CA 1.769 53.851 52.037 0.075 0.000 0.635 26 A CB -0.517 18.492 19.000 0.016 0.000 0.810 26 A HN 0.514 nan 8.150 nan 0.000 0.446 27 S N -1.366 114.358 115.700 0.040 0.000 2.614 27 S HA 0.530 4.999 4.470 -0.002 0.000 0.275 27 S C -1.456 173.161 174.600 0.028 0.000 1.161 27 S CA -0.510 57.707 58.200 0.028 0.000 0.969 27 S CB 1.461 64.673 63.200 0.020 0.000 1.059 27 S HN 0.364 nan 8.310 nan 0.000 0.482 28 V N 4.132 124.063 119.914 0.028 0.000 2.531 28 V HA 0.553 4.672 4.120 -0.002 0.000 0.301 28 V C -0.960 175.147 176.094 0.022 0.000 1.034 28 V CA -0.660 61.656 62.300 0.027 0.000 0.865 28 V CB 1.828 33.666 31.823 0.027 0.000 0.995 28 V HN 0.913 nan 8.190 nan 0.000 0.424 29 D N 6.350 126.764 120.400 0.023 0.000 2.400 29 D HA 0.405 5.044 4.640 -0.002 0.000 0.272 29 D C -2.421 173.891 176.300 0.020 0.000 1.220 29 D CA -1.478 52.534 54.000 0.020 0.000 0.897 29 D CB 1.821 42.634 40.800 0.021 0.000 1.134 29 D HN 0.317 nan 8.370 nan 0.000 0.507 30 P HA 0.500 nan 4.420 nan 0.000 0.272 30 P C 0.148 177.458 177.300 0.017 0.000 1.230 30 P CA -0.081 63.029 63.100 0.018 0.000 0.788 30 P CB 1.504 33.212 31.700 0.012 0.000 0.949 31 G N -1.397 107.414 108.800 0.019 0.000 2.340 31 G HA2 0.499 4.458 3.960 -0.002 0.000 0.300 31 G HA3 0.499 4.458 3.960 -0.002 0.000 0.300 31 G C -0.355 174.558 174.900 0.021 0.000 1.488 31 G CA 0.522 45.633 45.100 0.017 0.000 0.878 31 G HN 0.762 nan 8.290 nan 0.000 0.618 32 G N -0.667 108.144 108.800 0.019 0.000 2.749 32 G HA2 0.392 4.351 3.960 -0.002 0.000 0.242 32 G HA3 0.392 4.351 3.960 -0.002 0.000 0.242 32 G C 0.677 175.592 174.900 0.025 0.000 1.364 32 G CA 0.798 45.911 45.100 0.022 0.000 0.888 32 G HN 2.420 nan 8.290 nan 0.000 0.566 33 A N 1.112 123.950 122.820 0.030 0.000 2.287 33 A HA 0.846 5.165 4.320 -0.002 0.000 0.273 33 A C -0.995 176.621 177.584 0.052 0.000 1.091 33 A CA -0.221 51.836 52.037 0.032 0.000 0.817 33 A CB 0.587 19.605 19.000 0.029 0.000 1.069 33 A HN 0.886 nan 8.150 nan 0.000 0.492 34 P HA 0.234 nan 4.420 nan 0.000 0.279 34 P C -1.252 176.124 177.300 0.128 0.000 1.276 34 P CA -0.117 63.031 63.100 0.080 0.000 0.801 34 P CB 0.538 32.267 31.700 0.049 0.000 1.127 35 Y N 0.672 120.992 120.300 0.034 0.000 2.376 35 Y HA 0.481 5.030 4.550 -0.002 0.000 0.325 35 Y C 0.112 176.049 175.900 0.061 0.000 1.199 35 Y CA -0.888 57.237 58.100 0.042 0.000 1.206 35 Y CB 1.207 39.693 38.460 0.043 0.000 1.229 35 Y HN 0.280 nan 8.280 nan 0.000 0.480 36 R N 6.796 126.776 120.500 -0.866 0.000 2.451 36 R HA 0.465 4.804 4.340 -0.002 0.000 0.307 36 R C -1.497 174.305 176.300 -0.831 0.000 0.965 36 R CA -0.630 55.127 56.100 -0.570 0.000 0.865 36 R CB 0.758 30.900 30.300 -0.263 0.000 1.174 36 R HN 0.847 nan 8.270 nan 0.000 0.455 37 I N 4.445 124.809 120.570 -0.343 0.000 2.471 37 I HA 0.110 4.279 4.170 -0.002 0.000 0.286 37 I C 0.755 176.978 176.117 0.176 0.000 1.079 37 I CA 0.193 61.475 61.300 -0.031 0.000 1.398 37 I CB 1.262 39.413 38.000 0.251 0.000 1.403 37 I HN 0.643 nan 8.210 nan 0.000 0.530 38 T N 2.126 116.670 114.554 -0.017 0.000 2.926 38 T HA 0.359 4.708 4.350 -0.002 0.000 0.289 38 T C 1.106 175.326 174.700 -0.801 0.000 1.054 38 T CA -1.016 60.965 62.100 -0.199 0.000 1.015 38 T CB 1.541 70.325 68.868 -0.139 0.000 1.167 38 T HN 0.723 nan 8.240 nan 0.000 0.526 39 R N 0.306 120.130 120.500 -1.126 0.000 2.174 39 R HA -0.073 4.266 4.340 -0.002 0.000 0.253 39 R C 1.825 177.827 176.300 -0.498 0.000 1.165 39 R CA 1.945 57.348 56.100 -1.162 0.000 0.984 39 R CB -1.212 28.809 30.300 -0.466 0.000 0.873 39 R HN 0.722 nan 8.270 nan 0.000 0.456 40 G N 0.542 109.176 108.800 -0.277 0.000 3.042 40 G HA2 0.008 3.967 3.960 -0.002 0.000 0.212 40 G HA3 0.008 3.967 3.960 -0.002 0.000 0.212 40 G C -0.127 174.778 174.900 0.008 0.000 1.166 40 G CA -0.216 44.831 45.100 -0.089 0.000 0.767 40 G HN 0.242 nan 8.290 nan 0.000 0.546 41 T N 2.086 116.635 114.554 -0.009 0.000 2.867 41 T HA 0.171 4.520 4.350 -0.002 0.000 0.297 41 T C -0.337 174.521 174.700 0.264 0.000 0.989 41 T CA 0.312 62.483 62.100 0.117 0.000 1.159 41 T CB 0.504 69.468 68.868 0.161 0.000 0.928 41 T HN 0.226 nan 8.240 nan 0.000 0.538 42 H N 1.647 120.722 119.070 0.009 0.000 2.502 42 H HA 0.513 5.068 4.556 -0.002 0.000 0.338 42 H C 0.147 175.463 175.328 -0.020 0.000 1.155 42 H CA -1.301 54.736 56.048 -0.019 0.000 1.237 42 H CB 0.751 30.487 29.762 -0.044 0.000 1.534 42 H HN 0.473 nan 8.280 nan 0.000 0.523 43 I N 2.546 123.154 120.570 0.063 0.000 2.330 43 I HA 0.208 4.377 4.170 -0.002 0.000 0.286 43 I C 0.118 176.227 176.117 -0.013 0.000 1.025 43 I CA -0.706 60.603 61.300 0.014 0.000 1.197 43 I CB 0.556 38.551 38.000 -0.007 0.000 1.358 43 I HN 0.200 nan 8.210 nan 0.000 0.467 44 R N 6.991 127.481 120.500 -0.017 0.000 2.254 44 R HA 0.593 4.932 4.340 -0.002 0.000 0.318 44 R C -0.966 175.310 176.300 -0.040 0.000 1.031 44 R CA -0.371 55.703 56.100 -0.044 0.000 0.905 44 R CB 0.903 31.170 30.300 -0.055 0.000 1.050 44 R HN 0.481 nan 8.270 nan 0.000 0.456 45 V N -0.199 119.694 119.914 -0.036 0.000 3.126 45 V HA 0.623 4.742 4.120 -0.002 0.000 0.314 45 V C -0.430 175.654 176.094 -0.015 0.000 1.138 45 V CA -1.141 61.147 62.300 -0.021 0.000 1.034 45 V CB 2.039 33.857 31.823 -0.009 0.000 1.075 45 V HN 0.660 nan 8.190 nan 0.000 0.442 46 D N 0.854 121.249 120.400 -0.007 0.000 2.371 46 D HA 0.167 4.806 4.640 -0.002 0.000 0.242 46 D C -0.479 175.826 176.300 0.008 0.000 1.218 46 D CA 0.258 54.257 54.000 -0.001 0.000 0.945 46 D CB 0.943 41.745 40.800 0.002 0.000 1.137 46 D HN 0.908 nan 8.370 nan 0.000 0.464 47 D N -0.185 120.223 120.400 0.014 0.000 2.688 47 D HA 0.128 4.767 4.640 -0.002 0.000 0.228 47 D C -0.901 175.408 176.300 0.015 0.000 1.116 47 D CA -0.289 53.724 54.000 0.020 0.000 1.023 47 D CB -0.402 40.413 40.800 0.025 0.000 1.100 47 D HN 0.248 nan 8.370 nan 0.000 0.487 48 S N 0.137 115.844 115.700 0.012 0.000 2.541 48 S HA 0.423 4.892 4.470 -0.002 0.000 0.271 48 S C 0.947 175.552 174.600 0.009 0.000 1.133 48 S CA -1.035 57.170 58.200 0.010 0.000 0.876 48 S CB 1.880 65.086 63.200 0.009 0.000 1.105 48 S HN 0.192 nan 8.310 nan 0.000 0.470 49 R N 1.314 121.817 120.500 0.006 0.000 2.091 49 R HA -0.161 4.178 4.340 -0.002 0.000 0.238 49 R C 2.261 178.562 176.300 0.002 0.000 1.136 49 R CA 2.148 58.249 56.100 0.003 0.000 0.959 49 R CB -0.453 29.846 30.300 -0.002 0.000 0.856 49 R HN 0.952 nan 8.270 nan 0.000 0.437 50 E N 0.779 120.980 120.200 0.002 0.000 2.077 50 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 50 E C 1.993 178.602 176.600 0.016 0.000 0.989 50 E CA 1.221 57.624 56.400 0.006 0.000 0.800 50 E CB -0.221 29.484 29.700 0.009 0.000 0.746 50 E HN 0.306 nan 8.360 nan 0.000 0.452 51 A N 1.804 124.632 122.820 0.014 0.000 1.877 51 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 51 A C 2.322 179.917 177.584 0.019 0.000 1.186 51 A CA 1.481 53.526 52.037 0.014 0.000 0.620 51 A CB -0.493 18.512 19.000 0.009 0.000 0.822 51 A HN 0.162 nan 8.150 nan 0.000 0.443 52 R N -1.148 119.362 120.500 0.016 0.000 2.120 52 R HA -0.088 4.251 4.340 -0.002 0.000 0.234 52 R C 2.440 178.759 176.300 0.031 0.000 1.123 52 R CA 1.396 57.507 56.100 0.018 0.000 0.975 52 R CB -0.252 30.056 30.300 0.013 0.000 0.866 52 R HN 0.467 nan 8.270 nan 0.000 0.446 53 R N 0.255 120.772 120.500 0.029 0.000 2.083 53 R HA -0.128 4.211 4.340 -0.002 0.000 0.237 53 R C 2.204 178.559 176.300 0.092 0.000 1.137 53 R CA 1.513 57.636 56.100 0.038 0.000 0.951 53 R CB -0.326 29.974 30.300 0.001 0.000 0.851 53 R HN 0.022 nan 8.270 nan 0.000 0.434 54 V N -0.366 119.606 119.914 0.097 0.000 2.407 54 V HA -0.149 3.970 4.120 -0.002 0.000 0.248 54 V C 2.267 178.455 176.094 0.157 0.000 1.055 54 V CA 2.027 64.423 62.300 0.160 0.000 1.049 54 V CB -0.961 30.927 31.823 0.107 0.000 0.662 54 V HN 0.625 nan 8.190 nan 0.000 0.455 55 G N -0.147 108.702 108.800 0.081 0.000 2.421 55 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.216 55 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.216 55 G C 1.262 176.191 174.900 0.049 0.000 1.171 55 G CA 1.041 46.169 45.100 0.048 0.000 0.775 55 G HN 0.497 nan 8.290 nan 0.000 0.543 56 D N -0.532 119.904 120.400 0.060 0.000 2.117 56 D HA -0.119 4.520 4.640 -0.002 0.000 0.197 56 D C 1.938 178.275 176.300 0.063 0.000 0.987 56 D CA 0.841 54.867 54.000 0.044 0.000 0.829 56 D CB -0.337 40.489 40.800 0.043 0.000 0.961 56 D HN 0.402 nan 8.370 nan 0.000 0.460 57 Y N 1.541 121.846 120.300 0.007 0.000 2.128 57 Y HA -0.240 4.309 4.550 -0.002 0.000 0.284 57 Y C 2.207 178.095 175.900 -0.020 0.000 1.154 57 Y CA 1.259 59.371 58.100 0.021 0.000 1.149 57 Y CB -0.461 38.063 38.460 0.107 0.000 0.976 57 Y HN -0.059 nan 8.280 nan 0.000 0.505 58 L N 0.915 122.149 121.223 0.018 0.000 2.017 58 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 58 L C 2.484 179.261 176.870 -0.155 0.000 1.073 58 L CA 2.234 57.008 54.840 -0.109 0.000 0.745 58 L CB -1.525 40.525 42.059 -0.016 0.000 0.894 58 L HN 0.289 nan 8.230 nan 0.000 0.432 59 A N -0.590 122.175 122.820 -0.091 0.000 1.892 59 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 59 A C 2.003 179.507 177.584 -0.133 0.000 1.188 59 A CA 2.105 54.086 52.037 -0.093 0.000 0.631 59 A CB -1.019 17.947 19.000 -0.056 0.000 0.822 59 A HN 0.580 nan 8.150 nan 0.000 0.447 60 D N -0.159 120.152 120.400 -0.149 0.000 2.178 60 D HA -0.094 4.545 4.640 -0.002 0.000 0.201 60 D C 1.858 178.029 176.300 -0.214 0.000 0.980 60 D CA 0.894 54.797 54.000 -0.161 0.000 0.842 60 D CB -0.286 40.428 40.800 -0.144 0.000 0.948 60 D HN 0.486 nan 8.370 nan 0.000 0.472 61 L N -0.115 120.927 121.223 -0.301 0.000 2.156 61 L HA -0.038 4.301 4.340 -0.002 0.000 0.208 61 L C 2.246 178.968 176.870 -0.246 0.000 1.095 61 L CA 0.572 55.236 54.840 -0.293 0.000 0.770 61 L CB -0.072 41.765 42.059 -0.370 0.000 0.914 61 L HN 0.036 nan 8.230 nan 0.000 0.439 62 L N -1.539 119.533 121.223 -0.251 0.000 2.298 62 L HA 0.023 4.362 4.340 -0.002 0.000 0.209 62 L C 2.594 179.257 176.870 -0.345 0.000 1.084 62 L CA 0.266 54.913 54.840 -0.321 0.000 0.816 62 L CB -0.353 41.528 42.059 -0.297 0.000 0.967 62 L HN 0.093 nan 8.230 nan 0.000 0.460 63 R N 0.586 120.947 120.500 -0.231 0.000 2.096 63 R HA -0.179 4.160 4.340 -0.002 0.000 0.240 63 R C -0.304 175.877 176.300 -0.199 0.000 1.139 63 R CA 1.832 57.820 56.100 -0.188 0.000 0.952 63 R CB -1.577 28.656 30.300 -0.112 0.000 0.854 63 R HN 0.300 nan 8.270 nan 0.000 0.436 64 P HA -0.177 nan 4.420 nan 0.000 0.213 64 P C 0.924 178.129 177.300 -0.159 0.000 1.170 64 P CA 1.954 64.972 63.100 -0.136 0.000 0.902 64 P CB -0.019 31.616 31.700 -0.108 0.000 0.789 65 A N -0.989 121.698 122.820 -0.221 0.000 1.968 65 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 65 A C 2.162 179.558 177.584 -0.313 0.000 1.169 65 A CA 2.175 54.096 52.037 -0.192 0.000 0.638 65 A CB -1.790 17.113 19.000 -0.162 0.000 0.812 65 A HN 0.355 nan 8.150 nan 0.000 0.446 66 T N -4.451 109.681 114.554 -0.704 0.000 2.976 66 T HA 0.344 4.693 4.350 -0.002 0.000 0.257 66 T C 1.597 175.893 174.700 -0.675 0.000 1.051 66 T CA 1.253 62.723 62.100 -1.050 0.000 1.141 66 T CB -0.396 67.492 68.868 -1.634 0.000 0.881 66 T HN 1.650 nan 8.240 nan 0.000 0.461 67 G N 0.832 109.418 108.800 -0.357 0.000 2.143 67 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.248 67 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.248 67 G C -0.221 174.714 174.900 0.058 0.000 0.991 67 G CA 0.241 45.274 45.100 -0.112 0.000 0.689 67 G HN 0.594 nan 8.290 nan 0.000 0.522 68 Y N -0.649 119.599 120.300 -0.087 0.000 2.354 68 Y HA 0.586 5.135 4.550 -0.002 0.000 0.322 68 Y C 1.617 177.480 175.900 -0.063 0.000 1.253 68 Y CA -1.307 56.755 58.100 -0.062 0.000 1.272 68 Y CB 0.650 39.062 38.460 -0.080 0.000 1.255 68 Y HN 0.079 nan 8.280 nan 0.000 0.500 69 R N 1.143 121.720 120.500 0.127 0.000 2.066 69 R HA -0.044 4.295 4.340 -0.002 0.000 0.232 69 R C 0.105 176.411 176.300 0.010 0.000 1.131 69 R CA 1.109 57.231 56.100 0.037 0.000 0.955 69 R CB -0.371 29.934 30.300 0.008 0.000 0.851 69 R HN 0.853 nan 8.270 nan 0.000 0.432 70 L N 1.528 122.768 121.223 0.029 0.000 3.823 70 L HA -0.140 4.199 4.340 -0.002 0.000 0.525 70 L C -2.133 174.699 176.870 -0.064 0.000 1.247 70 L CA -0.611 54.232 54.840 0.005 0.000 0.776 70 L CB -1.259 40.806 42.059 0.010 0.000 1.443 70 L HN 0.309 nan 8.230 nan 0.000 0.831 71 P HA 0.182 nan 4.420 nan 0.000 0.271 71 P C -0.281 176.916 177.300 -0.171 0.000 1.218 71 P CA -0.069 62.911 63.100 -0.199 0.000 0.780 71 P CB 1.477 32.961 31.700 -0.359 0.000 0.901 72 V N 3.403 123.248 119.914 -0.115 0.000 2.357 72 V HA 0.427 4.546 4.120 -0.002 0.000 0.284 72 V C 0.721 176.762 176.094 -0.087 0.000 1.018 72 V CA -0.043 62.209 62.300 -0.080 0.000 0.841 72 V CB 1.053 32.853 31.823 -0.039 0.000 0.991 72 V HN 0.846 nan 8.190 nan 0.000 0.437 73 T N 1.576 116.060 114.554 -0.116 0.000 2.883 73 T HA 0.732 5.081 4.350 -0.002 0.000 0.296 73 T C 0.176 174.815 174.700 -0.102 0.000 1.117 73 T CA -0.153 61.867 62.100 -0.134 0.000 1.006 73 T CB 2.282 70.922 68.868 -0.380 0.000 1.191 73 T HN 0.648 nan 8.240 nan 0.000 0.508 74 A N 1.363 124.188 122.820 0.009 0.000 2.577 74 A HA 0.445 4.764 4.320 -0.002 0.000 0.280 74 A C 0.458 178.110 177.584 0.113 0.000 1.331 74 A CA -0.413 51.655 52.037 0.052 0.000 0.935 74 A CB -0.838 18.210 19.000 0.081 0.000 1.082 74 A HN 0.993 nan 8.150 nan 0.000 0.525 75 H N -3.604 115.467 119.070 0.002 0.000 3.037 75 H HA 0.615 5.170 4.556 -0.002 0.000 0.355 75 H C 0.173 175.518 175.328 0.028 0.000 1.263 75 H CA -0.489 55.561 56.048 0.003 0.000 1.129 75 H CB 0.641 30.414 29.762 0.019 0.000 1.861 75 H HN 1.103 nan 8.280 nan 0.000 0.546 76 G N 0.809 109.658 108.800 0.081 0.000 2.685 76 G HA2 -0.172 3.788 3.960 -0.002 0.000 0.387 76 G HA3 -0.172 3.788 3.960 -0.002 0.000 0.387 76 G C -1.407 173.488 174.900 -0.007 0.000 1.324 76 G CA -0.396 44.773 45.100 0.114 0.000 0.878 76 G HN 0.957 nan 8.290 nan 0.000 0.527 77 H N 0.543 119.603 119.070 -0.017 0.000 2.369 77 H HA 0.516 5.071 4.556 -0.002 0.000 0.228 77 H C 1.317 176.617 175.328 -0.046 0.000 1.548 77 H CA 0.235 56.267 56.048 -0.028 0.000 1.275 77 H CB 0.284 30.030 29.762 -0.026 0.000 1.549 77 H HN 0.973 nan 8.280 nan 0.000 0.542 78 G N -0.020 108.798 108.800 0.031 0.000 2.464 78 G HA2 0.045 4.004 3.960 -0.002 0.000 0.231 78 G HA3 0.045 4.004 3.960 -0.002 0.000 0.231 78 G C 1.322 176.219 174.900 -0.005 0.000 1.267 78 G CA 0.083 45.201 45.100 0.030 0.000 0.863 78 G HN 0.650 nan 8.290 nan 0.000 0.559 79 G N 0.357 109.163 108.800 0.008 0.000 2.471 79 G HA2 0.031 3.990 3.960 -0.002 0.000 0.219 79 G HA3 0.031 3.990 3.960 -0.002 0.000 0.219 79 G C 0.642 175.393 174.900 -0.248 0.000 1.125 79 G CA 0.233 45.300 45.100 -0.054 0.000 0.775 79 G HN 0.549 nan 8.290 nan 0.000 0.548 80 I N 0.088 120.602 120.570 -0.094 0.000 2.411 80 I HA 0.395 4.564 4.170 -0.002 0.000 0.284 80 I C -0.491 175.584 176.117 -0.070 0.000 1.012 80 I CA -0.949 60.287 61.300 -0.106 0.000 1.119 80 I CB 2.108 40.098 38.000 -0.016 0.000 1.261 80 I HN -0.121 nan 8.210 nan 0.000 0.448 81 R N 7.079 127.526 120.500 -0.088 0.000 2.387 81 R HA 0.680 5.019 4.340 -0.002 0.000 0.314 81 R C -1.735 174.533 176.300 -0.053 0.000 0.958 81 R CA -0.308 55.754 56.100 -0.063 0.000 0.846 81 R CB 1.039 31.300 30.300 -0.066 0.000 1.147 81 R HN 0.592 nan 8.270 nan 0.000 0.447 82 L N 6.256 127.455 121.223 -0.040 0.000 2.316 82 L HA 0.598 4.937 4.340 -0.002 0.000 0.280 82 L C -0.215 176.641 176.870 -0.023 0.000 1.006 82 L CA -0.779 54.041 54.840 -0.033 0.000 0.836 82 L CB 1.293 43.336 42.059 -0.026 0.000 1.221 82 L HN 0.651 nan 8.230 nan 0.000 0.418 83 R N 3.807 124.298 120.500 -0.016 0.000 2.628 83 R HA 0.707 5.046 4.340 -0.002 0.000 0.288 83 R C -1.466 174.842 176.300 0.012 0.000 0.980 83 R CA -0.890 55.207 56.100 -0.005 0.000 0.891 83 R CB 1.904 32.200 30.300 -0.007 0.000 1.188 83 R HN 0.460 nan 8.270 nan 0.000 0.450 84 L N 2.443 123.676 121.223 0.016 0.000 2.276 84 L HA 0.754 5.093 4.340 -0.002 0.000 0.286 84 L C -0.127 176.766 176.870 0.040 0.000 1.061 84 L CA -0.437 54.422 54.840 0.031 0.000 0.807 84 L CB 1.516 43.589 42.059 0.023 0.000 1.177 84 L HN 0.982 nan 8.230 nan 0.000 0.429 85 A N 2.322 125.180 122.820 0.063 0.000 2.601 85 A HA 0.702 5.021 4.320 -0.002 0.000 0.291 85 A C -0.304 177.331 177.584 0.086 0.000 1.075 85 A CA -0.174 51.902 52.037 0.064 0.000 0.671 85 A CB 0.850 19.888 19.000 0.064 0.000 1.277 85 A HN 0.693 nan 8.150 nan 0.000 0.417 86 G N -0.831 108.005 108.800 0.060 0.000 2.614 86 G HA2 0.639 4.598 3.960 -0.002 0.000 0.239 86 G HA3 0.639 4.598 3.960 -0.002 0.000 0.239 86 G C 0.452 175.385 174.900 0.055 0.000 1.240 86 G CA 0.631 45.758 45.100 0.045 0.000 0.842 86 G HN 2.197 nan 8.290 nan 0.000 0.584 87 G N 0.009 108.801 108.800 -0.013 0.000 2.328 87 G HA2 0.447 4.406 3.960 -0.002 0.000 0.299 87 G HA3 0.447 4.406 3.960 -0.002 0.000 0.299 87 G C -3.071 171.606 174.900 -0.371 0.000 1.435 87 G CA -0.395 44.605 45.100 -0.166 0.000 0.865 87 G HN 0.562 nan 8.290 nan 0.000 0.601 88 P HA 0.308 nan 4.420 nan 0.000 0.212 88 P C -0.817 176.074 177.300 -0.682 0.000 1.816 88 P CA -0.068 62.694 63.100 -0.564 0.000 0.944 88 P CB -0.423 31.006 31.700 -0.453 0.000 1.896 89 Y N -0.254 120.036 120.300 -0.016 0.000 2.527 89 Y HA 0.338 4.887 4.550 -0.001 0.000 0.247 89 Y C 1.815 177.715 175.900 0.000 0.000 1.138 89 Y CA 0.112 58.205 58.100 -0.012 0.000 1.228 89 Y CB -0.117 38.356 38.460 0.021 0.000 1.252 89 Y HN 0.295 nan 8.280 nan 0.000 0.531 90 G N 0.978 109.824 108.800 0.078 0.000 2.633 90 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.263 90 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.263 90 G C 0.482 175.441 174.900 0.099 0.000 1.310 90 G CA 0.347 45.481 45.100 0.058 0.000 0.914 90 G HN 0.278 nan 8.290 nan 0.000 0.569 91 D N 0.651 121.101 120.400 0.083 0.000 2.347 91 D HA 0.046 4.685 4.640 -0.002 0.000 0.215 91 D C 1.863 178.245 176.300 0.137 0.000 0.976 91 D CA 1.465 55.521 54.000 0.093 0.000 0.884 91 D CB 0.321 41.168 40.800 0.078 0.000 0.915 91 D HN 0.701 nan 8.370 nan 0.000 0.526 92 E N -0.150 120.168 120.200 0.196 0.000 2.571 92 E HA 0.182 4.531 4.350 -0.002 0.000 0.222 92 E C 1.084 178.009 176.600 0.542 0.000 0.904 92 E CA -0.233 56.398 56.400 0.384 0.000 1.157 92 E CB 1.276 31.229 29.700 0.422 0.000 1.158 92 E HN 0.004 nan 8.360 nan 0.000 0.540 93 G N 0.831 109.833 108.800 0.335 0.000 2.588 93 G HA2 0.394 4.353 3.960 -0.002 0.000 0.281 93 G HA3 0.394 4.353 3.960 -0.002 0.000 0.281 93 G C -0.616 174.453 174.900 0.281 0.000 1.236 93 G CA -0.050 45.241 45.100 0.318 0.000 0.969 93 G HN 0.161 nan 8.290 nan 0.000 0.504 94 Y N -2.847 117.418 120.300 -0.057 0.000 2.779 94 Y HA 0.723 5.273 4.550 -0.001 0.000 0.340 94 Y C -0.862 174.640 175.900 -0.664 0.000 1.252 94 Y CA -1.566 56.281 58.100 -0.423 0.000 1.072 94 Y CB 1.160 39.535 38.460 -0.141 0.000 1.343 94 Y HN 0.691 nan 8.280 nan 0.000 0.450 95 R N 1.967 122.133 120.500 -0.555 0.000 2.621 95 R HA 0.772 5.111 4.340 -0.002 0.000 0.292 95 R C -2.236 174.092 176.300 0.047 0.000 0.969 95 R CA -1.025 54.873 56.100 -0.338 0.000 0.887 95 R CB 1.939 32.047 30.300 -0.319 0.000 1.180 95 R HN 0.971 nan 8.270 nan 0.000 0.450 96 L N 4.242 125.531 121.223 0.109 0.000 2.343 96 L HA 0.488 4.827 4.340 -0.002 0.000 0.278 96 L C -1.506 175.395 176.870 0.052 0.000 0.996 96 L CA -0.613 54.294 54.840 0.112 0.000 0.831 96 L CB 1.640 43.806 42.059 0.178 0.000 1.232 96 L HN 0.687 nan 8.230 nan 0.000 0.413 97 D N 3.341 123.753 120.400 0.021 0.000 2.256 97 D HA 0.323 4.962 4.640 -0.002 0.000 0.240 97 D C -0.931 175.369 176.300 0.001 0.000 1.062 97 D CA 0.016 54.024 54.000 0.013 0.000 0.832 97 D CB 2.284 43.088 40.800 0.006 0.000 1.135 97 D HN 0.360 nan 8.370 nan 0.000 0.484 98 S N 1.113 116.826 115.700 0.022 0.000 2.532 98 S HA 0.811 5.280 4.470 -0.002 0.000 0.299 98 S C -0.365 174.271 174.600 0.060 0.000 1.105 98 S CA -0.430 57.793 58.200 0.039 0.000 1.018 98 S CB 1.392 64.636 63.200 0.074 0.000 1.021 98 S HN 0.615 nan 8.310 nan 0.000 0.483 99 G N 3.753 112.603 108.800 0.084 0.000 2.506 99 G HA2 0.475 4.434 3.960 -0.002 0.000 0.292 99 G HA3 0.475 4.434 3.960 -0.002 0.000 0.292 99 G C -2.917 172.085 174.900 0.171 0.000 1.425 99 G CA -0.837 44.324 45.100 0.101 0.000 0.788 99 G HN 0.385 nan 8.290 nan 0.000 0.490 100 P HA -0.044 nan 4.420 nan 0.000 0.220 100 P C 1.808 179.224 177.300 0.193 0.000 1.144 100 P CA 1.994 65.201 63.100 0.179 0.000 0.800 100 P CB 0.264 32.019 31.700 0.091 0.000 0.772 101 A N -1.408 121.472 122.820 0.100 0.000 2.206 101 A HA 0.432 4.751 4.320 -0.002 0.000 0.211 101 A C 1.172 178.733 177.584 -0.038 0.000 1.158 101 A CA 1.111 53.174 52.037 0.044 0.000 0.761 101 A CB -0.866 18.143 19.000 0.016 0.000 0.801 101 A HN 0.342 nan 8.150 nan 0.000 0.473 102 G N -2.672 106.040 108.800 -0.147 0.000 2.353 102 G HA2 0.223 4.182 3.960 -0.002 0.000 0.615 102 G HA3 0.223 4.182 3.960 -0.002 0.000 0.615 102 G C -1.073 173.449 174.900 -0.630 0.000 1.280 102 G CA -0.390 44.254 45.100 -0.759 0.000 1.000 102 G HN 0.713 nan 8.290 nan 0.000 0.516 103 V N 0.563 120.054 119.914 -0.706 0.000 2.448 103 V HA 0.771 4.890 4.120 -0.002 0.000 0.295 103 V C 0.130 176.109 176.094 -0.191 0.000 1.025 103 V CA -0.265 61.849 62.300 -0.310 0.000 0.859 103 V CB 1.741 33.444 31.823 -0.199 0.000 0.988 103 V HN 1.000 nan 8.190 nan 0.000 0.431 104 T N 6.268 120.758 114.554 -0.106 0.000 2.812 104 T HA 0.643 4.992 4.350 -0.002 0.000 0.282 104 T C -0.463 174.213 174.700 -0.040 0.000 0.990 104 T CA -0.198 61.860 62.100 -0.070 0.000 0.960 104 T CB 1.169 70.007 68.868 -0.049 0.000 0.948 104 T HN 0.380 nan 8.240 nan 0.000 0.438 105 I N 3.136 123.681 120.570 -0.042 0.000 2.355 105 I HA 0.363 4.532 4.170 -0.002 0.000 0.288 105 I C 0.037 176.141 176.117 -0.022 0.000 0.999 105 I CA -0.554 60.728 61.300 -0.029 0.000 1.163 105 I CB 1.690 39.642 38.000 -0.080 0.000 1.316 105 I HN 0.515 nan 8.210 nan 0.000 0.454 106 T N 5.255 119.796 114.554 -0.022 0.000 2.829 106 T HA 0.849 5.198 4.350 -0.002 0.000 0.280 106 T C -0.357 174.307 174.700 -0.059 0.000 0.999 106 T CA -0.607 61.480 62.100 -0.023 0.000 0.983 106 T CB 2.036 70.905 68.868 0.001 0.000 0.968 106 T HN 0.729 nan 8.240 nan 0.000 0.446 107 A N 1.972 124.809 122.820 0.029 0.000 2.599 107 A HA 0.610 4.929 4.320 -0.002 0.000 0.290 107 A C 0.473 178.137 177.584 0.133 0.000 1.101 107 A CA -0.841 51.248 52.037 0.087 0.000 0.674 107 A CB 1.142 20.194 19.000 0.088 0.000 1.277 107 A HN 0.739 nan 8.150 nan 0.000 0.419 108 R N -0.151 120.450 120.500 0.169 0.000 2.161 108 R HA 0.133 4.472 4.340 -0.002 0.000 0.213 108 R C -0.030 176.312 176.300 0.070 0.000 1.055 108 R CA 0.964 57.136 56.100 0.119 0.000 0.996 108 R CB 0.052 30.423 30.300 0.118 0.000 0.901 108 R HN 0.585 nan 8.270 nan 0.000 0.456 109 K N -1.587 118.847 120.400 0.057 0.000 2.509 109 K HA 0.419 4.738 4.320 -0.002 0.000 0.266 109 K C 0.113 176.692 176.600 -0.036 0.000 0.987 109 K CA -0.281 56.015 56.287 0.016 0.000 0.868 109 K CB 1.758 34.269 32.500 0.017 0.000 1.421 109 K HN -0.161 nan 8.250 nan 0.000 0.444 110 A N 1.113 123.900 122.820 -0.055 0.000 1.927 110 A HA -0.250 4.069 4.320 -0.002 0.000 0.220 110 A C 2.097 179.457 177.584 -0.372 0.000 1.185 110 A CA 2.639 54.609 52.037 -0.112 0.000 0.639 110 A CB -0.956 18.041 19.000 -0.004 0.000 0.820 110 A HN 0.804 nan 8.150 nan 0.000 0.451 111 A N -0.716 121.762 122.820 -0.569 0.000 1.948 111 A HA 0.042 4.361 4.320 -0.002 0.000 0.220 111 A C 2.406 179.629 177.584 -0.603 0.000 1.177 111 A CA 2.149 53.622 52.037 -0.939 0.000 0.636 111 A CB -1.382 17.332 19.000 -0.477 0.000 0.815 111 A HN 0.807 nan 8.150 nan 0.000 0.449 112 G N -0.298 108.391 108.800 -0.185 0.000 2.404 112 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.215 112 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.215 112 G C 1.546 176.433 174.900 -0.023 0.000 1.174 112 G CA 0.949 46.094 45.100 0.074 0.000 0.780 112 G HN 0.441 nan 8.290 nan 0.000 0.537 113 L N -0.786 120.383 121.223 -0.091 0.000 2.046 113 L HA -0.018 4.321 4.340 -0.002 0.000 0.208 113 L C 2.570 179.332 176.870 -0.180 0.000 1.077 113 L CA 1.014 55.784 54.840 -0.116 0.000 0.747 113 L CB -0.491 41.530 42.059 -0.063 0.000 0.896 113 L HN 0.202 nan 8.230 nan 0.000 0.432 114 F N 0.613 120.333 119.950 -0.382 0.000 2.095 114 F HA -0.263 4.263 4.527 -0.002 0.000 0.298 114 F C 2.517 178.117 175.800 -0.335 0.000 1.104 114 F CA 1.876 59.635 58.000 -0.401 0.000 1.232 114 F CB -0.364 38.285 39.000 -0.585 0.000 0.987 114 F HN 0.108 nan 8.300 nan 0.000 0.475 115 H N -1.419 117.542 119.070 -0.182 0.000 2.387 115 H HA -0.049 4.506 4.556 -0.002 0.000 0.299 115 H C 2.491 177.386 175.328 -0.721 0.000 1.090 115 H CA 0.627 56.482 56.048 -0.322 0.000 1.332 115 H CB -0.689 29.060 29.762 -0.021 0.000 1.386 115 H HN 0.422 nan 8.280 nan 0.000 0.516 116 G N 0.293 108.538 108.800 -0.924 0.000 2.422 116 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.218 116 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.218 116 G C 1.795 176.328 174.900 -0.612 0.000 1.146 116 G CA 0.985 45.291 45.100 -1.323 0.000 0.769 116 G HN 0.237 nan 8.290 nan 0.000 0.547 117 V N 0.551 120.199 119.914 -0.442 0.000 2.343 117 V HA -0.181 3.938 4.120 -0.002 0.000 0.247 117 V C 2.996 178.904 176.094 -0.310 0.000 1.051 117 V CA 1.835 63.952 62.300 -0.306 0.000 1.036 117 V CB -0.296 31.382 31.823 -0.242 0.000 0.654 117 V HN 0.311 nan 8.190 nan 0.000 0.451 118 Q N -0.433 119.128 119.800 -0.399 0.000 2.170 118 Q HA -0.157 4.182 4.340 -0.002 0.000 0.203 118 Q C 2.302 178.142 176.000 -0.266 0.000 0.976 118 Q CA 1.993 57.596 55.803 -0.334 0.000 0.858 118 Q CB -0.854 27.674 28.738 -0.350 0.000 0.907 118 Q HN 0.626 nan 8.270 nan 0.000 0.433 119 T N 1.600 115.987 114.554 -0.280 0.000 2.812 119 T HA -0.074 4.275 4.350 -0.002 0.000 0.264 119 T C 1.857 176.480 174.700 -0.129 0.000 1.042 119 T CA 0.669 62.661 62.100 -0.180 0.000 1.140 119 T CB -0.243 68.555 68.868 -0.117 0.000 0.870 119 T HN 0.115 nan 8.240 nan 0.000 0.445 120 L N 2.658 123.796 121.223 -0.142 0.000 2.042 120 L HA -0.121 4.218 4.340 -0.002 0.000 0.210 120 L C 2.509 179.351 176.870 -0.047 0.000 1.076 120 L CA 1.752 56.547 54.840 -0.076 0.000 0.749 120 L CB -0.523 41.486 42.059 -0.084 0.000 0.893 120 L HN 0.250 nan 8.230 nan 0.000 0.432 121 R N -1.127 119.322 120.500 -0.084 0.000 2.193 121 R HA -0.156 4.183 4.340 -0.002 0.000 0.229 121 R C 1.863 178.158 176.300 -0.007 0.000 1.110 121 R CA 1.516 57.589 56.100 -0.045 0.000 0.988 121 R CB -0.670 29.578 30.300 -0.087 0.000 0.871 121 R HN 0.542 nan 8.270 nan 0.000 0.458 122 Q N 0.650 120.399 119.800 -0.085 0.000 2.302 122 Q HA 0.154 4.493 4.340 -0.002 0.000 0.202 122 Q C 2.107 178.072 176.000 -0.060 0.000 0.936 122 Q CA 0.460 56.159 55.803 -0.174 0.000 0.886 122 Q CB 0.237 28.836 28.738 -0.231 0.000 0.986 122 Q HN 0.369 nan 8.270 nan 0.000 0.487 123 L N 0.429 121.650 121.223 -0.004 0.000 2.156 123 L HA -0.025 4.314 4.340 -0.002 0.000 0.208 123 L C 0.994 177.927 176.870 0.106 0.000 1.095 123 L CA 0.397 55.260 54.840 0.040 0.000 0.770 123 L CB -0.132 41.950 42.059 0.037 0.000 0.914 123 L HN 0.172 nan 8.230 nan 0.000 0.439 124 L N 0.514 121.824 121.223 0.145 0.000 2.472 124 L HA 0.173 4.512 4.340 -0.002 0.000 0.260 124 L C -1.847 175.175 176.870 0.255 0.000 1.209 124 L CA -1.697 53.270 54.840 0.211 0.000 0.817 124 L CB 0.128 42.325 42.059 0.230 0.000 1.106 124 L HN -0.152 nan 8.230 nan 0.000 0.479 125 P HA 0.142 nan 4.420 nan 0.000 0.274 125 P C -2.403 174.761 177.300 -0.227 0.000 1.237 125 P CA -1.592 61.497 63.100 -0.019 0.000 0.793 125 P CB 0.314 31.937 31.700 -0.128 0.000 0.977 126 P HA -0.219 nan 4.420 nan 0.000 0.217 126 P C 1.515 178.600 177.300 -0.358 0.000 1.151 126 P CA 2.371 64.850 63.100 -1.034 0.000 0.849 126 P CB -0.566 30.617 31.700 -0.861 0.000 0.787 127 A N -0.630 122.082 122.820 -0.181 0.000 2.076 127 A HA -0.185 4.134 4.320 -0.002 0.000 0.220 127 A C 2.315 180.002 177.584 0.171 0.000 1.160 127 A CA 1.538 53.570 52.037 -0.008 0.000 0.653 127 A CB -1.784 17.191 19.000 -0.043 0.000 0.801 127 A HN 0.186 nan 8.150 nan 0.000 0.455 128 V N 0.152 120.208 119.914 0.237 0.000 2.688 128 V HA -0.179 3.940 4.120 -0.002 0.000 0.256 128 V C 2.002 178.104 176.094 0.013 0.000 1.084 128 V CA 2.298 64.684 62.300 0.143 0.000 1.103 128 V CB -0.566 31.339 31.823 0.136 0.000 0.688 128 V HN 0.588 nan 8.190 nan 0.000 0.480 129 E N -0.175 120.038 120.200 0.022 0.000 2.371 129 E HA 0.013 4.362 4.350 -0.002 0.000 0.194 129 E C 0.881 177.480 176.600 -0.002 0.000 1.012 129 E CA 0.111 56.520 56.400 0.015 0.000 0.860 129 E CB -0.058 29.667 29.700 0.042 0.000 0.811 129 E HN 0.540 nan 8.360 nan 0.000 0.502 130 K N 1.568 121.968 120.400 0.001 0.000 2.230 130 K HA -0.018 4.301 4.320 -0.002 0.000 0.253 130 K C 0.714 177.301 176.600 -0.021 0.000 1.008 130 K CA 0.207 56.492 56.287 -0.003 0.000 0.910 130 K CB 0.291 32.799 32.500 0.012 0.000 0.994 130 K HN 0.045 nan 8.250 nan 0.000 0.495 131 D N -2.377 118.011 120.400 -0.019 0.000 2.369 131 D HA -0.019 4.620 4.640 -0.002 0.000 0.211 131 D C -0.030 176.253 176.300 -0.029 0.000 1.077 131 D CA -0.358 53.624 54.000 -0.029 0.000 0.842 131 D CB 0.247 41.035 40.800 -0.020 0.000 0.947 131 D HN 0.291 nan 8.370 nan 0.000 0.509 132 S N -0.737 114.951 115.700 -0.019 0.000 2.568 132 S HA 0.732 5.201 4.470 -0.002 0.000 0.293 132 S C 0.067 174.664 174.600 -0.005 0.000 1.089 132 S CA -0.879 57.313 58.200 -0.014 0.000 0.945 132 S CB 1.671 64.868 63.200 -0.005 0.000 1.077 132 S HN 0.308 nan 8.310 nan 0.000 0.485 133 A N 2.417 125.235 122.820 -0.004 0.000 2.580 133 A HA 0.383 4.702 4.320 -0.002 0.000 0.244 133 A C 0.193 177.813 177.584 0.059 0.000 1.045 133 A CA 0.240 52.286 52.037 0.015 0.000 0.761 133 A CB -0.288 18.723 19.000 0.017 0.000 0.962 133 A HN 0.703 nan 8.150 nan 0.000 0.512 134 Q N 2.070 121.959 119.800 0.148 0.000 2.387 134 Q HA 0.358 4.697 4.340 -0.002 0.000 0.273 134 Q C -1.966 174.075 176.000 0.068 0.000 1.089 134 Q CA -1.905 53.971 55.803 0.122 0.000 0.824 134 Q CB 1.024 29.867 28.738 0.176 0.000 1.367 134 Q HN 0.448 nan 8.270 nan 0.000 0.443 135 P HA -0.123 nan 4.420 nan 0.000 0.215 135 P C 0.431 177.475 177.300 -0.426 0.000 1.153 135 P CA 1.832 64.833 63.100 -0.164 0.000 0.853 135 P CB 0.275 31.882 31.700 -0.156 0.000 0.788 136 G N -1.619 106.713 108.800 -0.780 0.000 2.513 136 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.227 136 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.227 136 G C -2.521 171.926 174.900 -0.754 0.000 1.176 136 G CA -0.394 43.828 45.100 -1.463 0.000 0.967 136 G HN 0.121 nan 8.290 nan 0.000 0.587 137 P HA 0.420 nan 4.420 nan 0.000 0.274 137 P C -0.643 176.254 177.300 -0.672 0.000 1.237 137 P CA -0.164 62.579 63.100 -0.595 0.000 0.793 137 P CB 0.338 31.870 31.700 -0.280 0.000 0.977 138 W N 1.987 123.263 121.300 -0.041 0.000 1.738 138 W HA 0.328 4.987 4.660 -0.002 0.000 0.399 138 W C -0.464 176.024 176.519 -0.052 0.000 0.744 138 W CA -0.501 56.821 57.345 -0.039 0.000 1.695 138 W CB -0.443 29.011 29.460 -0.010 0.000 1.820 138 W HN 0.057 nan 8.180 nan 0.000 0.262 139 L N 1.913 123.177 121.223 0.068 0.000 2.357 139 L HA 0.590 4.929 4.340 -0.002 0.000 0.273 139 L C 0.102 177.028 176.870 0.094 0.000 1.080 139 L CA -1.130 53.734 54.840 0.039 0.000 0.803 139 L CB 1.115 43.165 42.059 -0.015 0.000 1.174 139 L HN -0.177 nan 8.230 nan 0.000 0.443 140 V N 2.361 122.341 119.914 0.111 0.000 2.409 140 V HA 0.386 4.505 4.120 -0.002 0.000 0.290 140 V C 0.415 176.570 176.094 0.103 0.000 1.017 140 V CA -0.940 61.437 62.300 0.129 0.000 0.841 140 V CB 1.450 33.390 31.823 0.196 0.000 1.003 140 V HN 0.909 nan 8.190 nan 0.000 0.426 141 A N 3.703 126.564 122.820 0.068 0.000 2.616 141 A HA 0.411 4.730 4.320 -0.002 0.000 0.234 141 A C 1.023 178.644 177.584 0.061 0.000 1.024 141 A CA 0.972 53.039 52.037 0.050 0.000 0.758 141 A CB 0.031 19.051 19.000 0.033 0.000 0.939 141 A HN 1.269 nan 8.150 nan 0.000 0.510 142 G N 0.457 109.289 108.800 0.053 0.000 2.444 142 G HA2 0.670 4.629 3.960 -0.002 0.000 0.268 142 G HA3 0.670 4.629 3.960 -0.002 0.000 0.268 142 G C 0.456 175.381 174.900 0.041 0.000 1.203 142 G CA 0.424 45.557 45.100 0.055 0.000 0.835 142 G HN 2.204 nan 8.290 nan 0.000 0.543 143 G N -0.651 108.172 108.800 0.040 0.000 2.302 143 G HA2 0.420 4.379 3.960 -0.002 0.000 0.276 143 G HA3 0.420 4.379 3.960 -0.002 0.000 0.276 143 G C -0.700 174.221 174.900 0.034 0.000 1.316 143 G CA -0.145 44.974 45.100 0.033 0.000 0.988 143 G HN 1.035 nan 8.290 nan 0.000 0.479 144 T N 0.235 114.808 114.554 0.032 0.000 2.893 144 T HA 0.708 5.057 4.350 -0.002 0.000 0.293 144 T C -0.466 174.254 174.700 0.034 0.000 1.027 144 T CA -0.297 61.823 62.100 0.034 0.000 0.988 144 T CB 1.554 70.442 68.868 0.032 0.000 1.043 144 T HN 0.608 nan 8.240 nan 0.000 0.461 145 I N 2.318 122.910 120.570 0.036 0.000 2.466 145 I HA 0.360 4.529 4.170 -0.002 0.000 0.289 145 I C -0.309 175.781 176.117 -0.045 0.000 1.026 145 I CA -0.687 60.627 61.300 0.024 0.000 1.078 145 I CB 1.978 40.025 38.000 0.077 0.000 1.249 145 I HN 0.496 nan 8.210 nan 0.000 0.429 146 E N 4.958 125.127 120.200 -0.051 0.000 2.155 146 E HA 0.373 4.722 4.350 -0.002 0.000 0.264 146 E C -1.498 175.030 176.600 -0.120 0.000 0.886 146 E CA -0.647 55.713 56.400 -0.065 0.000 0.752 146 E CB 2.576 32.328 29.700 0.085 0.000 1.133 146 E HN 0.357 nan 8.360 nan 0.000 0.414 147 D N 2.050 122.249 120.400 -0.335 0.000 2.787 147 D HA 0.332 4.971 4.640 -0.002 0.000 0.246 147 D C -1.290 174.970 176.300 -0.066 0.000 1.150 147 D CA -0.296 53.592 54.000 -0.188 0.000 0.864 147 D CB 1.677 42.296 40.800 -0.302 0.000 1.481 147 D HN 0.400 nan 8.370 nan 0.000 0.509 148 T N 0.510 115.024 114.554 -0.067 0.000 2.903 148 T HA 0.725 5.074 4.350 -0.002 0.000 0.299 148 T C -2.920 171.243 174.700 -0.895 0.000 1.093 148 T CA -1.763 60.157 62.100 -0.300 0.000 1.002 148 T CB 2.233 70.998 68.868 -0.171 0.000 1.127 148 T HN 0.115 nan 8.240 nan 0.000 0.488 149 P HA 0.327 nan 4.420 nan 0.000 0.282 149 P C 0.317 177.196 177.300 -0.703 0.000 1.249 149 P CA -0.648 61.580 63.100 -1.454 0.000 0.806 149 P CB 1.964 32.967 31.700 -1.162 0.000 0.984 150 R N 2.060 122.205 120.500 -0.591 0.000 2.062 150 R HA -0.022 4.317 4.340 -0.002 0.000 0.226 150 R C 0.036 176.001 176.300 -0.558 0.000 1.125 150 R CA 1.250 57.031 56.100 -0.532 0.000 0.966 150 R CB -0.085 29.891 30.300 -0.540 0.000 0.861 150 R HN 0.458 nan 8.270 nan 0.000 0.433 151 Y N -1.749 118.477 120.300 -0.124 0.000 2.468 151 Y HA 0.453 5.002 4.550 -0.001 0.000 0.342 151 Y C 0.624 176.525 175.900 0.002 0.000 1.021 151 Y CA -0.623 57.462 58.100 -0.025 0.000 1.079 151 Y CB 2.019 40.500 38.460 0.036 0.000 1.226 151 Y HN 0.022 nan 8.280 nan 0.000 0.460 152 A N 1.945 124.910 122.820 0.242 0.000 2.132 152 A HA -0.026 4.293 4.320 -0.002 0.000 0.213 152 A C 0.106 177.822 177.584 0.220 0.000 1.154 152 A CA 0.201 52.348 52.037 0.184 0.000 0.753 152 A CB 0.037 19.143 19.000 0.178 0.000 0.826 152 A HN 0.701 nan 8.150 nan 0.000 0.469 153 W N 1.816 123.180 121.300 0.108 0.000 2.282 153 W HA 0.532 5.191 4.660 -0.002 0.000 0.322 153 W C -1.058 175.520 176.519 0.099 0.000 1.011 153 W CA -0.629 56.751 57.345 0.059 0.000 1.392 153 W CB 0.296 29.742 29.460 -0.023 0.000 1.215 153 W HN 0.095 nan 8.180 nan 0.000 0.394 154 R N 4.199 124.753 120.500 0.090 0.000 2.487 154 R HA 0.268 4.607 4.340 -0.002 0.000 0.288 154 R C -0.179 176.295 176.300 0.290 0.000 1.394 154 R CA -0.232 56.000 56.100 0.219 0.000 1.155 154 R CB 1.386 31.776 30.300 0.149 0.000 1.156 154 R HN 0.311 nan 8.270 nan 0.000 0.553 155 S N 0.516 116.431 115.700 0.359 0.000 2.677 155 S HA 0.902 5.371 4.470 -0.002 0.000 0.304 155 S C -0.553 174.170 174.600 0.205 0.000 1.108 155 S CA -0.922 57.435 58.200 0.262 0.000 0.944 155 S CB 2.380 65.618 63.200 0.063 0.000 1.127 155 S HN 0.493 nan 8.310 nan 0.000 0.511 156 A N 1.457 124.226 122.820 -0.084 0.000 2.374 156 A HA 0.736 5.055 4.320 -0.002 0.000 0.305 156 A C -0.750 176.794 177.584 -0.066 0.000 1.053 156 A CA -0.727 51.174 52.037 -0.227 0.000 0.726 156 A CB 1.407 20.063 19.000 -0.573 0.000 1.229 156 A HN 0.969 nan 8.150 nan 0.000 0.431 157 M N 2.805 122.330 119.600 -0.124 0.000 2.404 157 M HA 0.710 5.189 4.480 -0.002 0.000 0.338 157 M C -2.029 174.025 176.300 -0.409 0.000 1.150 157 M CA -1.013 54.116 55.300 -0.285 0.000 1.016 157 M CB 1.518 33.804 32.600 -0.523 0.000 1.672 157 M HN 0.698 nan 8.290 nan 0.000 0.448 158 L N 4.478 125.456 121.223 -0.409 0.000 2.381 158 L HA 0.462 4.801 4.340 -0.002 0.000 0.274 158 L C -1.228 175.412 176.870 -0.384 0.000 0.988 158 L CA -0.174 54.380 54.840 -0.477 0.000 0.824 158 L CB 1.589 43.376 42.059 -0.454 0.000 1.263 158 L HN 0.652 nan 8.230 nan 0.000 0.410 159 D N 3.608 123.769 120.400 -0.398 0.000 2.339 159 D HA 0.203 4.842 4.640 -0.002 0.000 0.241 159 D C 0.589 176.924 176.300 0.059 0.000 1.183 159 D CA -0.080 53.818 54.000 -0.170 0.000 0.859 159 D CB 1.290 41.991 40.800 -0.164 0.000 1.067 159 D HN 0.394 nan 8.370 nan 0.000 0.484 160 V N 1.321 121.332 119.914 0.161 0.000 3.376 160 V HA 0.223 4.342 4.120 -0.002 0.000 0.313 160 V C 1.212 177.478 176.094 0.287 0.000 1.393 160 V CA 0.069 62.538 62.300 0.282 0.000 1.125 160 V CB 0.125 32.122 31.823 0.290 0.000 1.037 160 V HN 0.325 nan 8.190 nan 0.000 0.440 161 S N 0.850 116.697 115.700 0.245 0.000 2.427 161 S HA 0.103 4.572 4.470 -0.002 0.000 0.224 161 S C 2.018 176.713 174.600 0.160 0.000 1.047 161 S CA 0.692 59.013 58.200 0.202 0.000 0.953 161 S CB -0.075 63.265 63.200 0.234 0.000 0.824 161 S HN 0.491 nan 8.310 nan 0.000 0.502 162 R N 0.991 121.595 120.500 0.172 0.000 2.062 162 R HA 0.166 4.505 4.340 -0.002 0.000 0.231 162 R C 0.148 176.373 176.300 -0.126 0.000 1.136 162 R CA 1.237 57.371 56.100 0.057 0.000 0.948 162 R CB -0.456 29.929 30.300 0.142 0.000 0.845 162 R HN 0.455 nan 8.270 nan 0.000 0.430 163 H N -2.068 117.090 119.070 0.146 0.000 2.689 163 H HA 0.269 4.824 4.556 -0.002 0.000 0.346 163 H C -1.341 173.992 175.328 0.008 0.000 1.037 163 H CA -0.889 55.178 56.048 0.031 0.000 1.234 163 H CB 1.342 31.095 29.762 -0.015 0.000 1.572 163 H HN -0.045 nan 8.280 nan 0.000 0.524 164 F N 3.466 123.336 119.950 -0.134 0.000 2.429 164 F HA 0.369 4.895 4.527 -0.002 0.000 0.348 164 F C -1.214 174.341 175.800 -0.408 0.000 1.109 164 F CA -0.425 57.486 58.000 -0.147 0.000 1.232 164 F CB 0.210 39.121 39.000 -0.149 0.000 1.157 164 F HN 0.375 nan 8.300 nan 0.000 0.564 165 F N 3.751 123.165 119.950 -0.892 0.000 2.518 165 F HA 0.514 5.040 4.527 -0.001 0.000 0.323 165 F C 0.687 175.907 175.800 -0.968 0.000 1.129 165 F CA -0.801 56.813 58.000 -0.644 0.000 0.920 165 F CB 1.357 40.181 39.000 -0.292 0.000 1.160 165 F HN 0.673 nan 8.300 nan 0.000 0.440 166 G N 1.483 110.000 108.800 -0.471 0.000 2.683 166 G HA2 0.287 4.246 3.960 -0.002 0.000 0.260 166 G HA3 0.287 4.246 3.960 -0.002 0.000 0.260 166 G C 0.982 175.912 174.900 0.051 0.000 1.238 166 G CA -0.574 44.436 45.100 -0.149 0.000 0.934 166 G HN 0.509 nan 8.290 nan 0.000 0.534 167 V N 0.401 120.394 119.914 0.131 0.000 2.252 167 V HA -0.192 3.927 4.120 -0.002 0.000 0.249 167 V C 2.599 178.649 176.094 -0.073 0.000 1.056 167 V CA 2.447 64.750 62.300 0.006 0.000 1.022 167 V CB -0.498 31.326 31.823 0.003 0.000 0.641 167 V HN 0.639 nan 8.190 nan 0.000 0.445 168 D N -0.395 119.974 120.400 -0.052 0.000 2.144 168 D HA -0.155 4.484 4.640 -0.002 0.000 0.199 168 D C 2.219 178.491 176.300 -0.047 0.000 0.984 168 D CA 1.238 55.188 54.000 -0.082 0.000 0.834 168 D CB -0.181 40.593 40.800 -0.044 0.000 0.955 168 D HN 0.599 nan 8.370 nan 0.000 0.465 169 E N 0.132 120.338 120.200 0.010 0.000 2.150 169 E HA -0.076 4.273 4.350 -0.002 0.000 0.193 169 E C 2.228 178.851 176.600 0.040 0.000 0.985 169 E CA 0.355 56.793 56.400 0.064 0.000 0.814 169 E CB 0.239 30.044 29.700 0.174 0.000 0.752 169 E HN 0.085 nan 8.360 nan 0.000 0.466 170 V N 1.580 121.497 119.914 0.006 0.000 2.453 170 V HA -0.217 3.902 4.120 -0.002 0.000 0.247 170 V C 2.041 178.139 176.094 0.007 0.000 1.048 170 V CA 1.556 63.856 62.300 0.001 0.000 1.049 170 V CB -0.308 31.488 31.823 -0.045 0.000 0.672 170 V HN 0.170 nan 8.190 nan 0.000 0.457 171 K N 0.028 120.362 120.400 -0.110 0.000 2.097 171 K HA -0.210 4.109 4.320 -0.002 0.000 0.206 171 K C 2.353 178.958 176.600 0.009 0.000 1.049 171 K CA 1.582 57.730 56.287 -0.231 0.000 0.933 171 K CB -0.237 31.830 32.500 -0.723 0.000 0.717 171 K HN 0.355 nan 8.250 nan 0.000 0.442 172 R N 0.148 120.659 120.500 0.019 0.000 2.073 172 R HA -0.198 4.141 4.340 -0.002 0.000 0.234 172 R C 2.205 178.583 176.300 0.130 0.000 1.134 172 R CA 1.453 57.602 56.100 0.082 0.000 0.952 172 R CB -0.424 29.919 30.300 0.073 0.000 0.850 172 R HN 0.172 nan 8.270 nan 0.000 0.433 173 Y N 1.177 121.481 120.300 0.007 0.000 2.181 173 Y HA -0.145 4.404 4.550 -0.002 0.000 0.288 173 Y C 1.979 177.907 175.900 0.046 0.000 1.146 173 Y CA 1.637 59.738 58.100 0.002 0.000 1.164 173 Y CB -0.153 38.249 38.460 -0.095 0.000 0.982 173 Y HN 0.060 nan 8.280 nan 0.000 0.515 174 I N -0.126 120.511 120.570 0.111 0.000 2.208 174 I HA -0.363 3.806 4.170 -0.002 0.000 0.245 174 I C 1.879 178.055 176.117 0.097 0.000 1.097 174 I CA 1.732 63.092 61.300 0.100 0.000 1.363 174 I CB -0.388 37.748 38.000 0.227 0.000 1.051 174 I HN 0.215 nan 8.210 nan 0.000 0.413 175 D N 0.402 120.897 120.400 0.159 0.000 2.144 175 D HA -0.126 4.513 4.640 -0.002 0.000 0.200 175 D C 2.312 178.662 176.300 0.083 0.000 0.978 175 D CA 0.819 54.914 54.000 0.159 0.000 0.833 175 D CB -0.229 40.683 40.800 0.187 0.000 0.961 175 D HN 0.227 nan 8.370 nan 0.000 0.470 176 R N 0.787 121.305 120.500 0.030 0.000 2.073 176 R HA -0.090 4.249 4.340 -0.002 0.000 0.234 176 R C 2.547 178.896 176.300 0.081 0.000 1.134 176 R CA 0.948 57.106 56.100 0.098 0.000 0.952 176 R CB -1.252 29.075 30.300 0.046 0.000 0.850 176 R HN 0.324 nan 8.270 nan 0.000 0.433 177 V N -1.463 118.384 119.914 -0.112 0.000 2.548 177 V HA 0.082 4.201 4.120 -0.002 0.000 0.249 177 V C 2.293 178.509 176.094 0.203 0.000 1.055 177 V CA 1.526 63.836 62.300 0.017 0.000 1.065 177 V CB -0.963 30.693 31.823 -0.279 0.000 0.681 177 V HN 0.158 nan 8.190 nan 0.000 0.462 178 A N 0.657 123.551 122.820 0.124 0.000 2.076 178 A HA -0.168 4.151 4.320 -0.002 0.000 0.220 178 A C 2.347 179.946 177.584 0.025 0.000 1.160 178 A CA 1.855 54.003 52.037 0.184 0.000 0.653 178 A CB -0.662 18.494 19.000 0.261 0.000 0.801 178 A HN 0.616 nan 8.150 nan 0.000 0.455 179 R N -1.909 118.482 120.500 -0.181 0.000 2.152 179 R HA -0.137 4.202 4.340 -0.002 0.000 0.232 179 R C 0.366 176.223 176.300 -0.737 0.000 1.117 179 R CA 1.472 57.240 56.100 -0.552 0.000 0.981 179 R CB -0.250 29.509 30.300 -0.902 0.000 0.870 179 R HN 0.702 nan 8.270 nan 0.000 0.451 180 Y N -0.028 120.330 120.300 0.096 0.000 2.681 180 Y HA 0.278 4.827 4.550 -0.002 0.000 0.267 180 Y C -0.001 175.794 175.900 -0.176 0.000 1.166 180 Y CA -0.716 57.367 58.100 -0.029 0.000 1.209 180 Y CB 0.077 38.563 38.460 0.042 0.000 1.161 180 Y HN -0.116 nan 8.280 nan 0.000 0.534 181 K N -1.710 118.658 120.400 -0.053 0.000 3.281 181 K HA -0.261 4.058 4.320 -0.002 0.000 0.295 181 K C -0.829 175.801 176.600 0.050 0.000 1.233 181 K CA 0.394 56.617 56.287 -0.107 0.000 0.866 181 K CB -2.175 29.947 32.500 -0.629 0.000 1.265 181 K HN 0.333 nan 8.250 nan 0.000 0.482 182 Y N 1.730 122.115 120.300 0.142 0.000 2.480 182 Y HA -0.028 4.521 4.550 -0.001 0.000 0.338 182 Y C 1.712 177.699 175.900 0.144 0.000 1.220 182 Y CA 0.792 58.973 58.100 0.136 0.000 1.430 182 Y CB 0.359 38.883 38.460 0.106 0.000 1.311 182 Y HN 0.254 nan 8.280 nan 0.000 0.575 183 N N -0.004 118.844 118.700 0.247 0.000 2.159 183 N HA 0.128 4.867 4.740 -0.002 0.000 0.217 183 N C -0.983 174.534 175.510 0.013 0.000 1.223 183 N CA -0.178 52.972 53.050 0.167 0.000 0.896 183 N CB 0.525 39.123 38.487 0.184 0.000 1.064 183 N HN 0.436 nan 8.380 nan 0.000 0.518 184 K N 0.347 120.721 120.400 -0.043 0.000 2.468 184 K HA 0.408 4.727 4.320 -0.002 0.000 0.252 184 K C -1.849 174.711 176.600 -0.067 0.000 0.932 184 K CA -0.818 55.363 56.287 -0.176 0.000 0.794 184 K CB 2.664 34.812 32.500 -0.586 0.000 1.241 184 K HN -0.027 nan 8.250 nan 0.000 0.428 185 L N 3.069 124.273 121.223 -0.032 0.000 2.318 185 L HA 0.286 4.625 4.340 -0.002 0.000 0.277 185 L C -0.828 176.100 176.870 0.097 0.000 1.008 185 L CA -0.257 54.597 54.840 0.023 0.000 0.846 185 L CB 0.728 42.798 42.059 0.019 0.000 1.220 185 L HN 0.660 nan 8.230 nan 0.000 0.423 186 H N 5.897 124.964 119.070 -0.004 0.000 2.668 186 H HA 0.441 4.996 4.556 -0.002 0.000 0.303 186 H C -1.298 174.024 175.328 -0.010 0.000 1.074 186 H CA -0.764 55.297 56.048 0.023 0.000 1.406 186 H CB 0.817 30.605 29.762 0.044 0.000 1.442 186 H HN 0.598 nan 8.280 nan 0.000 0.482 187 L N 5.811 127.171 121.223 0.228 0.000 2.298 187 L HA 0.113 4.452 4.340 -0.002 0.000 0.284 187 L C -0.361 176.548 176.870 0.066 0.000 1.013 187 L CA -0.801 54.086 54.840 0.079 0.000 0.824 187 L CB 1.279 43.441 42.059 0.171 0.000 1.221 187 L HN 0.724 nan 8.230 nan 0.000 0.418 188 H N 4.019 122.973 119.070 -0.195 0.000 3.118 188 H HA 0.221 4.776 4.556 -0.002 0.000 0.266 188 H C 0.705 176.010 175.328 -0.038 0.000 1.465 188 H CA -0.017 55.949 56.048 -0.136 0.000 1.460 188 H CB 0.421 30.043 29.762 -0.232 0.000 1.661 188 H HN 0.561 nan 8.280 nan 0.000 0.516 189 L N 2.430 123.557 121.223 -0.160 0.000 2.478 189 L HA 0.060 4.399 4.340 -0.002 0.000 0.223 189 L C 0.402 177.043 176.870 -0.381 0.000 1.140 189 L CA 0.383 55.115 54.840 -0.180 0.000 0.842 189 L CB -0.139 41.791 42.059 -0.214 0.000 0.953 189 L HN 0.528 nan 8.230 nan 0.000 0.452 190 S N -2.657 112.761 115.700 -0.469 0.000 2.537 190 S HA 0.606 5.075 4.470 -0.002 0.000 0.270 190 S C -1.042 173.441 174.600 -0.195 0.000 1.142 190 S CA -0.964 56.998 58.200 -0.395 0.000 0.870 190 S CB 3.260 66.010 63.200 -0.749 0.000 1.112 190 S HN 0.050 nan 8.310 nan 0.000 0.466 191 D N -0.589 119.844 120.400 0.055 0.000 3.376 191 D HA 0.222 4.861 4.640 -0.002 0.000 0.344 191 D C -0.535 175.892 176.300 0.211 0.000 1.428 191 D CA -0.376 53.740 54.000 0.193 0.000 0.949 191 D CB 1.096 42.082 40.800 0.311 0.000 1.451 191 D HN 0.500 nan 8.370 nan 0.000 0.578 192 D N -0.188 120.348 120.400 0.227 0.000 2.183 192 D HA -0.085 4.554 4.640 -0.002 0.000 0.203 192 D C 1.129 177.618 176.300 0.315 0.000 0.969 192 D CA 1.230 55.361 54.000 0.219 0.000 0.842 192 D CB 0.287 41.180 40.800 0.156 0.000 0.957 192 D HN 0.214 nan 8.370 nan 0.000 0.484 193 Q N -0.140 119.818 119.800 0.263 0.000 2.360 193 Q HA 0.369 4.708 4.340 -0.002 0.000 0.202 193 Q C 0.544 176.596 176.000 0.087 0.000 0.915 193 Q CA -0.029 55.861 55.803 0.145 0.000 0.943 193 Q CB 1.494 30.253 28.738 0.035 0.000 1.064 193 Q HN 0.122 nan 8.270 nan 0.000 0.511 194 G N -0.815 108.064 108.800 0.132 0.000 2.404 194 G HA2 0.259 4.218 3.960 -0.002 0.000 0.298 194 G HA3 0.259 4.218 3.960 -0.002 0.000 0.298 194 G C -2.459 172.547 174.900 0.177 0.000 1.577 194 G CA -0.878 44.293 45.100 0.118 0.000 0.847 194 G HN 0.074 nan 8.290 nan 0.000 0.598 195 W N 3.049 124.351 121.300 0.004 0.000 2.475 195 W HA 0.532 5.191 4.660 -0.002 0.000 0.320 195 W C -0.435 176.074 176.519 -0.015 0.000 1.022 195 W CA -1.002 56.349 57.345 0.011 0.000 1.240 195 W CB 1.705 31.176 29.460 0.018 0.000 1.328 195 W HN 0.461 nan 8.180 nan 0.000 0.439 196 R N 4.927 125.308 120.500 -0.199 0.000 2.468 196 R HA 0.173 4.512 4.340 -0.002 0.000 0.280 196 R C -0.433 175.890 176.300 0.038 0.000 0.963 196 R CA -0.396 55.663 56.100 -0.068 0.000 1.083 196 R CB 0.279 30.559 30.300 -0.033 0.000 1.200 196 R HN 0.374 nan 8.270 nan 0.000 0.541 197 I N 0.151 120.734 120.570 0.021 0.000 2.499 197 I HA 0.441 4.610 4.170 -0.002 0.000 0.288 197 I C -0.823 175.476 176.117 0.303 0.000 1.048 197 I CA -1.366 60.027 61.300 0.155 0.000 1.062 197 I CB 1.816 39.764 38.000 -0.087 0.000 1.238 197 I HN 0.092 nan 8.210 nan 0.000 0.426 198 A N 8.058 131.029 122.820 0.250 0.000 2.488 198 A HA 0.521 4.840 4.320 -0.002 0.000 0.249 198 A C -0.478 177.213 177.584 0.180 0.000 1.083 198 A CA 0.081 52.216 52.037 0.164 0.000 0.768 198 A CB -0.247 18.861 19.000 0.180 0.000 1.017 198 A HN 0.533 nan 8.150 nan 0.000 0.496 199 I N 3.402 124.074 120.570 0.171 0.000 2.411 199 I HA 0.162 4.331 4.170 -0.002 0.000 0.284 199 I C 0.060 176.261 176.117 0.140 0.000 1.012 199 I CA -0.467 60.931 61.300 0.164 0.000 1.119 199 I CB 1.063 39.178 38.000 0.192 0.000 1.261 199 I HN 0.684 nan 8.210 nan 0.000 0.448 200 D N 3.065 123.529 120.400 0.108 0.000 2.133 200 D HA -0.176 4.463 4.640 -0.002 0.000 0.195 200 D C 1.967 178.304 176.300 0.062 0.000 0.997 200 D CA 1.816 55.863 54.000 0.078 0.000 0.840 200 D CB 0.188 41.024 40.800 0.060 0.000 0.947 200 D HN 0.602 nan 8.370 nan 0.000 0.452 201 S N -1.222 114.532 115.700 0.090 0.000 2.447 201 S HA -0.133 4.336 4.470 -0.002 0.000 0.233 201 S C 0.500 175.001 174.600 -0.166 0.000 1.006 201 S CA 0.320 58.523 58.200 0.007 0.000 0.957 201 S CB -0.346 62.925 63.200 0.119 0.000 0.773 201 S HN 0.267 nan 8.310 nan 0.000 0.507 202 W N 1.351 122.631 121.300 -0.034 0.000 2.036 202 W HA 0.477 5.136 4.660 -0.002 0.000 0.294 202 W C -2.592 173.976 176.519 0.080 0.000 0.948 202 W CA -2.208 55.122 57.345 -0.025 0.000 1.774 202 W CB 0.810 30.191 29.460 -0.132 0.000 1.950 202 W HN 0.076 nan 8.180 nan 0.000 0.384 203 P HA -0.233 nan 4.420 nan 0.000 0.217 203 P C 1.579 178.916 177.300 0.061 0.000 1.151 203 P CA 2.012 65.174 63.100 0.105 0.000 0.849 203 P CB 0.339 32.075 31.700 0.060 0.000 0.787 204 R N -0.944 119.626 120.500 0.117 0.000 2.148 204 R HA -0.007 4.332 4.340 -0.002 0.000 0.227 204 R C 2.294 178.552 176.300 -0.070 0.000 1.103 204 R CA 0.729 56.782 56.100 -0.078 0.000 0.983 204 R CB -0.854 29.157 30.300 -0.481 0.000 0.874 204 R HN 0.255 nan 8.270 nan 0.000 0.451 205 L N 0.045 121.254 121.223 -0.024 0.000 1.997 205 L HA -0.273 4.066 4.340 -0.002 0.000 0.216 205 L C 2.606 179.345 176.870 -0.218 0.000 1.074 205 L CA 1.782 56.412 54.840 -0.349 0.000 0.763 205 L CB -0.617 40.835 42.059 -1.011 0.000 0.890 205 L HN 0.264 nan 8.230 nan 0.000 0.434 206 A N -0.142 122.555 122.820 -0.206 0.000 1.861 206 A HA -0.141 4.178 4.320 -0.002 0.000 0.212 206 A C 2.433 179.714 177.584 -0.505 0.000 1.199 206 A CA 1.655 53.441 52.037 -0.419 0.000 0.613 206 A CB -0.961 17.522 19.000 -0.862 0.000 0.846 206 A HN 0.499 nan 8.150 nan 0.000 0.446 207 T N -3.737 110.617 114.554 -0.334 0.000 2.788 207 T HA -0.191 4.158 4.350 -0.002 0.000 0.268 207 T C 1.770 176.484 174.700 0.023 0.000 1.044 207 T CA 1.764 63.806 62.100 -0.097 0.000 1.139 207 T CB -0.384 68.474 68.868 -0.018 0.000 0.867 207 T HN 0.452 nan 8.240 nan 0.000 0.454 208 Y N 1.480 121.708 120.300 -0.119 0.000 2.382 208 Y HA 0.467 5.016 4.550 -0.002 0.000 0.292 208 Y C 2.681 178.549 175.900 -0.055 0.000 1.151 208 Y CA 0.393 58.437 58.100 -0.093 0.000 1.198 208 Y CB -0.442 37.929 38.460 -0.149 0.000 1.195 208 Y HN 0.194 nan 8.280 nan 0.000 0.530 209 G N -0.686 108.105 108.800 -0.015 0.000 2.498 209 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.219 209 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.219 209 G C 1.508 176.421 174.900 0.022 0.000 1.119 209 G CA 0.811 45.912 45.100 0.001 0.000 0.766 209 G HN 0.567 nan 8.290 nan 0.000 0.552 210 G N 0.250 109.049 108.800 -0.002 0.000 3.233 210 G HA2 0.204 4.163 3.960 -0.002 0.000 0.234 210 G HA3 0.204 4.163 3.960 -0.002 0.000 0.234 210 G C 1.679 176.556 174.900 -0.038 0.000 1.137 210 G CA 0.919 46.030 45.100 0.018 0.000 0.763 210 G HN 0.480 nan 8.290 nan 0.000 0.549 211 S N -0.942 114.695 115.700 -0.106 0.000 2.474 211 S HA 0.099 4.568 4.470 -0.002 0.000 0.235 211 S C 1.032 175.556 174.600 -0.126 0.000 0.997 211 S CA 1.107 59.235 58.200 -0.120 0.000 0.949 211 S CB 0.103 63.185 63.200 -0.196 0.000 0.766 211 S HN 0.270 nan 8.310 nan 0.000 0.517 212 T N 0.395 114.871 114.554 -0.130 0.000 2.618 212 T HA 0.594 4.943 4.350 -0.002 0.000 0.286 212 T C -1.958 172.685 174.700 -0.095 0.000 1.027 212 T CA -0.427 61.608 62.100 -0.110 0.000 1.063 212 T CB 1.746 70.543 68.868 -0.120 0.000 1.440 212 T HN 0.607 nan 8.240 nan 0.000 0.505 213 E N -0.656 119.478 120.200 -0.110 0.000 2.415 213 E HA 0.540 4.889 4.350 -0.002 0.000 0.271 213 E C -1.352 175.110 176.600 -0.230 0.000 1.094 213 E CA -1.008 55.302 56.400 -0.150 0.000 0.881 213 E CB 0.670 30.280 29.700 -0.151 0.000 1.581 213 E HN 0.368 nan 8.360 nan 0.000 0.460 214 V N 1.070 120.758 119.914 -0.377 0.000 2.720 214 V HA 0.241 4.360 4.120 -0.002 0.000 0.307 214 V C 1.487 177.430 176.094 -0.252 0.000 1.071 214 V CA 2.187 64.262 62.300 -0.374 0.000 1.199 214 V CB 0.156 31.692 31.823 -0.478 0.000 0.900 214 V HN 1.046 nan 8.190 nan 0.000 0.494 215 G N 3.059 111.769 108.800 -0.149 0.000 2.205 215 G HA2 0.044 4.003 3.960 -0.002 0.000 0.261 215 G HA3 0.044 4.003 3.960 -0.002 0.000 0.261 215 G C 1.035 175.898 174.900 -0.062 0.000 0.980 215 G CA 0.335 45.400 45.100 -0.059 0.000 0.632 215 G HN 2.442 nan 8.290 nan 0.000 0.533 216 G N -1.169 107.574 108.800 -0.096 0.000 2.741 216 G HA2 0.460 4.419 3.960 -0.002 0.000 0.222 216 G HA3 0.460 4.419 3.960 -0.002 0.000 0.222 216 G C 1.169 176.037 174.900 -0.053 0.000 1.364 216 G CA 1.160 46.214 45.100 -0.077 0.000 0.866 216 G HN 2.746 nan 8.290 nan 0.000 0.555 217 G N -1.357 107.415 108.800 -0.047 0.000 2.681 217 G HA2 0.249 4.208 3.960 -0.002 0.000 0.220 217 G HA3 0.249 4.208 3.960 -0.002 0.000 0.220 217 G C -2.201 172.673 174.900 -0.043 0.000 1.353 217 G CA 0.386 45.465 45.100 -0.035 0.000 0.872 217 G HN 1.423 nan 8.290 nan 0.000 0.557 218 P HA 0.371 nan 4.420 nan 0.000 0.266 218 P C 0.875 178.145 177.300 -0.050 0.000 1.195 218 P CA 0.991 64.065 63.100 -0.043 0.000 0.768 218 P CB 0.910 32.593 31.700 -0.029 0.000 0.838 219 G N 1.129 109.879 108.800 -0.084 0.000 2.727 219 G HA2 0.643 4.602 3.960 -0.002 0.000 0.212 219 G HA3 0.643 4.602 3.960 -0.002 0.000 0.212 219 G C 0.129 174.882 174.900 -0.245 0.000 2.076 219 G CA 0.041 45.074 45.100 -0.111 0.000 0.744 219 G HN 0.846 nan 8.290 nan 0.000 0.775 220 G N -2.086 106.435 108.800 -0.465 0.000 2.347 220 G HA2 0.552 4.511 3.960 -0.002 0.000 0.477 220 G HA3 0.552 4.511 3.960 -0.002 0.000 0.477 220 G C -1.101 173.008 174.900 -1.317 0.000 1.349 220 G CA 0.065 44.537 45.100 -1.046 0.000 1.000 220 G HN 1.966 nan 8.290 nan 0.000 0.605 221 Y N -2.648 116.813 120.300 -1.398 0.000 2.732 221 Y HA 0.693 5.242 4.550 -0.002 0.000 0.342 221 Y C -1.818 173.868 175.900 -0.357 0.000 1.203 221 Y CA -2.291 55.307 58.100 -0.836 0.000 1.092 221 Y CB 0.384 38.657 38.460 -0.312 0.000 1.345 221 Y HN 0.843 nan 8.280 nan 0.000 0.458 222 Y N 1.584 122.114 120.300 0.382 0.000 2.326 222 Y HA 0.522 5.071 4.550 -0.002 0.000 0.337 222 Y C 0.932 177.071 175.900 0.399 0.000 1.023 222 Y CA -0.753 57.560 58.100 0.355 0.000 1.143 222 Y CB 1.237 39.943 38.460 0.409 0.000 1.183 222 Y HN 0.772 nan 8.280 nan 0.000 0.485 223 T N -0.800 114.015 114.554 0.435 0.000 2.766 223 T HA 0.168 4.517 4.350 -0.002 0.000 0.295 223 T C 1.135 176.039 174.700 0.341 0.000 1.024 223 T CA -0.774 61.552 62.100 0.377 0.000 1.018 223 T CB 0.876 69.895 68.868 0.251 0.000 1.002 223 T HN 0.661 nan 8.240 nan 0.000 0.532 224 K N 0.421 120.979 120.400 0.265 0.000 2.147 224 K HA -0.063 4.256 4.320 -0.002 0.000 0.205 224 K C 2.615 179.349 176.600 0.224 0.000 1.049 224 K CA 1.176 57.609 56.287 0.244 0.000 0.936 224 K CB -0.580 32.025 32.500 0.176 0.000 0.722 224 K HN 0.706 nan 8.250 nan 0.000 0.446 225 A N 1.781 124.707 122.820 0.177 0.000 1.902 225 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 225 A C 1.925 179.583 177.584 0.123 0.000 1.181 225 A CA 1.455 53.569 52.037 0.128 0.000 0.623 225 A CB -0.349 18.713 19.000 0.104 0.000 0.818 225 A HN 0.290 nan 8.150 nan 0.000 0.443 226 E N -1.749 118.553 120.200 0.169 0.000 2.077 226 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 226 E C 1.891 178.535 176.600 0.073 0.000 0.989 226 E CA 1.447 57.937 56.400 0.150 0.000 0.800 226 E CB -0.300 29.566 29.700 0.277 0.000 0.746 226 E HN 0.758 nan 8.360 nan 0.000 0.452 227 Y N 1.852 122.181 120.300 0.048 0.000 2.181 227 Y HA -0.179 4.370 4.550 -0.002 0.000 0.288 227 Y C 1.845 177.723 175.900 -0.037 0.000 1.146 227 Y CA 1.504 59.575 58.100 -0.047 0.000 1.164 227 Y CB 0.126 38.629 38.460 0.071 0.000 0.982 227 Y HN -0.161 nan 8.280 nan 0.000 0.515 228 K N -0.401 120.001 120.400 0.003 0.000 2.097 228 K HA -0.217 4.102 4.320 -0.002 0.000 0.206 228 K C 1.978 178.514 176.600 -0.107 0.000 1.049 228 K CA 1.504 57.758 56.287 -0.054 0.000 0.933 228 K CB -0.126 32.398 32.500 0.040 0.000 0.717 228 K HN 0.198 nan 8.250 nan 0.000 0.442 229 E N 1.539 121.693 120.200 -0.076 0.000 2.106 229 E HA -0.105 4.244 4.350 -0.002 0.000 0.192 229 E C 1.674 178.212 176.600 -0.103 0.000 0.984 229 E CA 1.056 57.420 56.400 -0.060 0.000 0.806 229 E CB -0.124 29.556 29.700 -0.032 0.000 0.750 229 E HN 0.243 nan 8.360 nan 0.000 0.458 230 I N -0.431 120.006 120.570 -0.222 0.000 2.252 230 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 230 I C 2.171 178.144 176.117 -0.239 0.000 1.102 230 I CA 0.758 61.899 61.300 -0.264 0.000 1.385 230 I CB -0.165 37.558 38.000 -0.461 0.000 1.064 230 I HN 0.039 nan 8.210 nan 0.000 0.414 231 V N 0.823 120.515 119.914 -0.371 0.000 2.295 231 V HA -0.290 3.829 4.120 -0.002 0.000 0.246 231 V C 2.628 178.628 176.094 -0.156 0.000 1.049 231 V CA 1.913 64.042 62.300 -0.284 0.000 1.024 231 V CB -0.796 30.843 31.823 -0.306 0.000 0.648 231 V HN 0.420 nan 8.190 nan 0.000 0.447 232 R N -1.038 119.393 120.500 -0.116 0.000 2.083 232 R HA -0.236 4.103 4.340 -0.002 0.000 0.237 232 R C 2.387 178.646 176.300 -0.069 0.000 1.137 232 R CA 2.300 58.352 56.100 -0.081 0.000 0.951 232 R CB -0.516 29.760 30.300 -0.041 0.000 0.851 232 R HN 0.572 nan 8.270 nan 0.000 0.434 233 Y N 0.678 120.894 120.300 -0.140 0.000 2.145 233 Y HA -0.198 4.351 4.550 -0.001 0.000 0.286 233 Y C 2.198 178.011 175.900 -0.145 0.000 1.145 233 Y CA 1.774 59.803 58.100 -0.118 0.000 1.148 233 Y CB -0.419 37.988 38.460 -0.088 0.000 0.981 233 Y HN 0.238 nan 8.280 nan 0.000 0.507 234 A N 0.328 123.138 122.820 -0.016 0.000 1.908 234 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 234 A C 2.414 179.851 177.584 -0.245 0.000 1.181 234 A CA 2.059 54.037 52.037 -0.099 0.000 0.627 234 A CB -1.536 17.420 19.000 -0.073 0.000 0.818 234 A HN 0.586 nan 8.150 nan 0.000 0.445 235 A N 0.290 122.958 122.820 -0.253 0.000 1.933 235 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 235 A C 2.458 179.694 177.584 -0.580 0.000 1.175 235 A CA 2.315 54.145 52.037 -0.346 0.000 0.628 235 A CB -0.974 17.875 19.000 -0.252 0.000 0.814 235 A HN 1.096 nan 8.150 nan 0.000 0.444 236 S N -1.174 114.211 115.700 -0.526 0.000 2.474 236 S HA -0.043 4.426 4.470 -0.002 0.000 0.235 236 S C 1.494 175.568 174.600 -0.878 0.000 0.997 236 S CA 1.125 58.949 58.200 -0.628 0.000 0.949 236 S CB -0.173 62.756 63.200 -0.451 0.000 0.766 236 S HN 0.400 nan 8.310 nan 0.000 0.517 237 R N 0.513 120.541 120.500 -0.787 0.000 2.466 237 R HA 0.309 4.648 4.340 -0.002 0.000 0.279 237 R C -0.351 175.480 176.300 -0.781 0.000 0.976 237 R CA -0.256 55.367 56.100 -0.795 0.000 1.081 237 R CB -0.774 29.362 30.300 -0.274 0.000 1.215 237 R HN 0.478 nan 8.270 nan 0.000 0.546 238 H N -0.398 118.220 119.070 -0.754 0.000 2.692 238 H HA -0.210 4.345 4.556 -0.001 0.000 0.316 238 H C -0.791 174.420 175.328 -0.196 0.000 1.176 238 H CA 0.760 56.523 56.048 -0.475 0.000 1.142 238 H CB -1.467 27.937 29.762 -0.597 0.000 1.475 238 H HN 0.170 nan 8.280 nan 0.000 0.423 239 L N 1.144 122.286 121.223 -0.134 0.000 2.325 239 L HA 0.252 4.591 4.340 -0.002 0.000 0.281 239 L C 0.767 177.596 176.870 -0.069 0.000 1.004 239 L CA -0.224 54.588 54.840 -0.046 0.000 0.823 239 L CB 2.123 44.165 42.059 -0.029 0.000 1.236 239 L HN 0.193 nan 8.230 nan 0.000 0.415 240 E N 3.100 123.272 120.200 -0.047 0.000 2.223 240 E HA 0.249 4.598 4.350 -0.002 0.000 0.282 240 E C -0.965 175.619 176.600 -0.027 0.000 1.046 240 E CA -0.648 55.731 56.400 -0.035 0.000 0.857 240 E CB 1.281 30.976 29.700 -0.008 0.000 1.055 240 E HN 0.299 nan 8.360 nan 0.000 0.409 241 V N 5.424 125.335 119.914 -0.006 0.000 2.508 241 V HA 0.064 4.183 4.120 -0.002 0.000 0.281 241 V C -0.021 176.135 176.094 0.104 0.000 1.041 241 V CA -0.365 61.954 62.300 0.032 0.000 1.016 241 V CB 1.238 33.059 31.823 -0.004 0.000 0.984 241 V HN 0.487 nan 8.190 nan 0.000 0.478 242 V N 8.654 128.646 119.914 0.130 0.000 2.275 242 V HA 0.311 4.430 4.120 -0.002 0.000 0.272 242 V C -1.976 174.250 176.094 0.219 0.000 1.028 242 V CA -1.575 60.834 62.300 0.181 0.000 0.810 242 V CB 1.399 33.311 31.823 0.147 0.000 1.043 242 V HN 0.748 nan 8.190 nan 0.000 0.453 243 P HA 0.290 nan 4.420 nan 0.000 0.278 243 P C -0.665 176.724 177.300 0.147 0.000 1.238 243 P CA -0.264 62.951 63.100 0.192 0.000 0.794 243 P CB 1.708 33.499 31.700 0.152 0.000 0.955 244 E N 2.412 122.670 120.200 0.096 0.000 2.224 244 E HA 0.403 4.752 4.350 -0.002 0.000 0.265 244 E C -1.118 175.415 176.600 -0.112 0.000 0.878 244 E CA -0.718 55.709 56.400 0.044 0.000 0.759 244 E CB 1.069 30.815 29.700 0.077 0.000 1.164 244 E HN 0.270 nan 8.360 nan 0.000 0.414 245 I N 4.203 124.732 120.570 -0.069 0.000 2.464 245 I HA 0.173 4.342 4.170 -0.002 0.000 0.277 245 I C -0.199 175.921 176.117 0.005 0.000 1.040 245 I CA -0.706 60.501 61.300 -0.155 0.000 1.153 245 I CB 0.916 38.844 38.000 -0.119 0.000 1.274 245 I HN 0.576 nan 8.210 nan 0.000 0.469 246 D N 8.502 128.889 120.400 -0.021 0.000 2.458 246 D HA 0.381 5.020 4.640 -0.002 0.000 0.243 246 D C -0.249 176.168 176.300 0.194 0.000 1.146 246 D CA 0.503 54.593 54.000 0.151 0.000 0.877 246 D CB 0.677 41.565 40.800 0.147 0.000 1.176 246 D HN 0.510 nan 8.370 nan 0.000 0.461 247 M N 1.929 121.676 119.600 0.246 0.000 2.562 247 M HA 0.354 4.833 4.480 -0.002 0.000 0.281 247 M C -2.730 173.687 176.300 0.195 0.000 1.195 247 M CA -1.408 54.011 55.300 0.199 0.000 0.888 247 M CB 2.844 35.641 32.600 0.327 0.000 1.731 247 M HN -0.130 nan 8.290 nan 0.000 0.493 248 P HA 0.158 nan 4.420 nan 0.000 0.245 248 P C 0.514 177.699 177.300 -0.191 0.000 1.206 248 P CA 0.666 63.475 63.100 -0.485 0.000 0.781 248 P CB 0.308 31.310 31.700 -1.164 0.000 0.994 249 G N -0.877 107.896 108.800 -0.046 0.000 2.535 249 G HA2 0.184 4.143 3.960 -0.002 0.000 0.303 249 G HA3 0.184 4.143 3.960 -0.002 0.000 0.303 249 G C -0.169 174.722 174.900 -0.015 0.000 1.237 249 G CA -0.314 44.722 45.100 -0.106 0.000 0.986 249 G HN 0.235 nan 8.290 nan 0.000 0.494 250 H N -1.304 117.643 119.070 -0.205 0.000 2.713 250 H HA -0.179 4.376 4.556 -0.002 0.000 0.311 250 H C 1.167 176.464 175.328 -0.052 0.000 1.175 250 H CA 1.303 57.256 56.048 -0.159 0.000 1.143 250 H CB -1.706 28.019 29.762 -0.062 0.000 1.434 250 H HN 0.651 nan 8.280 nan 0.000 0.418 251 T N -4.460 110.085 114.554 -0.014 0.000 3.182 251 T HA 0.082 4.431 4.350 -0.002 0.000 0.277 251 T C 1.329 176.069 174.700 0.066 0.000 1.013 251 T CA 0.206 62.355 62.100 0.082 0.000 0.900 251 T CB 0.293 69.197 68.868 0.059 0.000 1.098 251 T HN 0.209 nan 8.240 nan 0.000 0.543 252 N N 2.285 120.998 118.700 0.021 0.000 2.149 252 N HA -0.054 4.685 4.740 -0.002 0.000 0.188 252 N C 2.116 177.710 175.510 0.140 0.000 1.019 252 N CA 1.554 54.651 53.050 0.078 0.000 0.857 252 N CB -0.452 38.119 38.487 0.139 0.000 0.997 252 N HN 0.540 nan 8.380 nan 0.000 0.426 253 A N 0.191 123.128 122.820 0.194 0.000 1.908 253 A HA -0.050 4.269 4.320 -0.002 0.000 0.218 253 A C 2.320 180.011 177.584 0.179 0.000 1.181 253 A CA 1.999 54.164 52.037 0.213 0.000 0.627 253 A CB -1.234 17.948 19.000 0.304 0.000 0.818 253 A HN 0.442 nan 8.150 nan 0.000 0.445 254 A N -0.374 122.560 122.820 0.190 0.000 1.873 254 A HA 0.028 4.347 4.320 -0.002 0.000 0.215 254 A C 2.164 179.707 177.584 -0.070 0.000 1.186 254 A CA 1.380 53.407 52.037 -0.018 0.000 0.616 254 A CB -0.619 18.375 19.000 -0.011 0.000 0.823 254 A HN 0.460 nan 8.150 nan 0.000 0.442 255 L N -0.649 120.550 121.223 -0.040 0.000 2.079 255 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 255 L C 2.989 179.864 176.870 0.009 0.000 1.081 255 L CA 1.104 55.914 54.840 -0.049 0.000 0.752 255 L CB -0.504 41.537 42.059 -0.030 0.000 0.896 255 L HN 0.439 nan 8.230 nan 0.000 0.433 256 A N -1.104 121.759 122.820 0.072 0.000 2.067 256 A HA -0.113 4.206 4.320 -0.002 0.000 0.219 256 A C 2.433 180.104 177.584 0.145 0.000 1.158 256 A CA 1.676 53.797 52.037 0.139 0.000 0.661 256 A CB -0.296 18.829 19.000 0.209 0.000 0.801 256 A HN 0.374 nan 8.150 nan 0.000 0.452 257 S N -2.038 113.705 115.700 0.071 0.000 2.446 257 S HA 0.142 4.611 4.470 -0.002 0.000 0.225 257 S C -0.378 173.904 174.600 -0.529 0.000 1.016 257 S CA 0.445 58.564 58.200 -0.135 0.000 0.943 257 S CB -0.135 63.002 63.200 -0.106 0.000 0.786 257 S HN 0.556 nan 8.310 nan 0.000 0.508 258 Y N -0.006 120.242 120.300 -0.087 0.000 2.373 258 Y HA 0.548 5.097 4.550 -0.002 0.000 0.327 258 Y C 0.794 176.643 175.900 -0.085 0.000 1.036 258 Y CA -1.054 57.004 58.100 -0.070 0.000 1.265 258 Y CB 0.710 39.171 38.460 0.002 0.000 1.108 258 Y HN 0.043 nan 8.280 nan 0.000 0.471 259 A N 2.041 124.877 122.820 0.027 0.000 1.948 259 A HA -0.260 4.059 4.320 -0.002 0.000 0.220 259 A C 1.976 179.573 177.584 0.022 0.000 1.177 259 A CA 2.190 54.229 52.037 0.003 0.000 0.636 259 A CB -0.382 18.605 19.000 -0.022 0.000 0.815 259 A HN 0.890 nan 8.150 nan 0.000 0.449 260 E N -0.006 120.233 120.200 0.065 0.000 2.333 260 E HA -0.110 4.239 4.350 -0.002 0.000 0.198 260 E C 1.570 178.176 176.600 0.010 0.000 1.007 260 E CA 0.990 57.420 56.400 0.050 0.000 0.845 260 E CB -0.423 29.328 29.700 0.085 0.000 0.766 260 E HN 0.642 nan 8.360 nan 0.000 0.507 261 L N 0.887 122.089 121.223 -0.035 0.000 2.418 261 L HA 0.050 4.389 4.340 -0.002 0.000 0.218 261 L C 0.788 177.590 176.870 -0.115 0.000 1.125 261 L CA 0.014 54.760 54.840 -0.158 0.000 0.835 261 L CB -0.333 41.512 42.059 -0.356 0.000 0.953 261 L HN 0.102 nan 8.230 nan 0.000 0.454 262 N N -0.796 117.866 118.700 -0.064 0.000 2.514 262 N HA 0.035 4.774 4.740 -0.002 0.000 0.277 262 N C 0.828 176.322 175.510 -0.028 0.000 1.126 262 N CA -0.202 52.821 53.050 -0.046 0.000 0.978 262 N CB 1.837 40.307 38.487 -0.028 0.000 1.106 262 N HN 0.062 nan 8.380 nan 0.000 0.461 263 c N 0.755 119.340 118.600 -0.024 0.000 2.401 263 c HA -0.186 4.383 4.570 -0.002 0.000 0.276 263 c C 1.867 175.957 174.090 -0.001 0.000 1.233 263 c CA 1.176 57.501 56.329 -0.007 0.000 1.753 263 c CB -0.894 41.615 42.510 -0.002 0.000 2.029 263 c HN 0.813 nan 8.230 nan 0.000 0.478 264 D N -0.533 119.864 120.400 -0.005 0.000 2.328 264 D HA 0.207 4.846 4.640 -0.002 0.000 0.226 264 D C 1.416 177.714 176.300 -0.004 0.000 1.066 264 D CA 0.861 54.860 54.000 -0.002 0.000 0.861 264 D CB -0.764 40.034 40.800 -0.004 0.000 0.912 264 D HN 0.508 nan 8.370 nan 0.000 0.521 265 G N -0.565 108.232 108.800 -0.005 0.000 2.166 265 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.260 265 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.260 265 G C 0.055 174.950 174.900 -0.008 0.000 0.986 265 G CA 0.495 45.593 45.100 -0.003 0.000 0.683 265 G HN 0.425 nan 8.290 nan 0.000 0.527 266 V N 0.427 120.335 119.914 -0.011 0.000 2.459 266 V HA 0.797 4.916 4.120 -0.002 0.000 0.295 266 V C 0.659 176.745 176.094 -0.014 0.000 1.029 266 V CA -0.521 61.771 62.300 -0.014 0.000 0.874 266 V CB 1.735 33.550 31.823 -0.012 0.000 0.985 266 V HN 1.047 nan 8.190 nan 0.000 0.438 267 A N 6.809 129.617 122.820 -0.020 0.000 2.362 267 A HA 0.736 5.055 4.320 -0.002 0.000 0.276 267 A C -2.326 175.264 177.584 0.011 0.000 1.153 267 A CA -1.165 50.864 52.037 -0.014 0.000 0.813 267 A CB -0.035 18.936 19.000 -0.048 0.000 1.081 267 A HN 0.679 nan 8.150 nan 0.000 0.507 268 P HA 0.372 nan 4.420 nan 0.000 0.274 268 P C -2.533 174.816 177.300 0.081 0.000 1.246 268 P CA -1.091 62.037 63.100 0.047 0.000 0.795 268 P CB -0.079 31.657 31.700 0.059 0.000 1.006 269 P HA 0.153 nan 4.420 nan 0.000 0.274 269 P C -0.437 176.941 177.300 0.129 0.000 1.246 269 P CA -0.180 62.980 63.100 0.099 0.000 0.795 269 P CB 0.346 32.085 31.700 0.065 0.000 1.006 270 L N 1.321 122.607 121.223 0.105 0.000 2.456 270 L HA 0.098 4.437 4.340 -0.002 0.000 0.272 270 L C 0.294 177.250 176.870 0.144 0.000 1.189 270 L CA 0.004 54.885 54.840 0.069 0.000 0.846 270 L CB -0.194 41.810 42.059 -0.091 0.000 1.111 270 L HN 0.377 nan 8.230 nan 0.000 0.475 271 Y N 1.324 121.648 120.300 0.040 0.000 2.330 271 Y HA 0.261 4.810 4.550 -0.002 0.000 0.336 271 Y C 0.834 176.752 175.900 0.029 0.000 1.036 271 Y CA -0.915 57.219 58.100 0.058 0.000 1.125 271 Y CB 1.464 40.040 38.460 0.192 0.000 1.194 271 Y HN 0.626 nan 8.280 nan 0.000 0.469 272 T N 1.136 115.367 114.554 -0.539 0.000 3.145 272 T HA 0.423 4.772 4.350 -0.002 0.000 0.281 272 T C 0.646 174.959 174.700 -0.646 0.000 1.003 272 T CA 0.089 61.901 62.100 -0.481 0.000 0.901 272 T CB -0.343 68.380 68.868 -0.241 0.000 1.112 272 T HN 0.728 nan 8.240 nan 0.000 0.535 273 G N 1.337 109.344 108.800 -1.321 0.000 2.510 273 G HA2 0.469 4.428 3.960 -0.002 0.000 0.280 273 G HA3 0.469 4.428 3.960 -0.002 0.000 0.280 273 G C 0.453 175.130 174.900 -0.372 0.000 1.386 273 G CA 0.025 44.697 45.100 -0.714 0.000 1.047 273 G HN 0.444 nan 8.290 nan 0.000 0.527 274 T N -2.706 111.846 114.554 -0.003 0.000 3.380 274 T HA 0.428 4.777 4.350 -0.002 0.000 0.289 274 T C 0.267 175.070 174.700 0.172 0.000 1.012 274 T CA -0.395 61.760 62.100 0.092 0.000 0.944 274 T CB 0.031 68.933 68.868 0.057 0.000 1.172 274 T HN 0.328 nan 8.240 nan 0.000 0.502 275 K N 0.894 121.496 120.400 0.337 0.000 2.288 275 K HA 0.826 5.145 4.320 -0.002 0.000 0.234 275 K C -0.332 176.412 176.600 0.240 0.000 1.037 275 K CA -0.956 55.475 56.287 0.239 0.000 0.914 275 K CB 2.139 34.774 32.500 0.225 0.000 1.197 275 K HN 0.206 nan 8.250 nan 0.000 0.471 276 V N -3.859 116.096 119.914 0.069 0.000 3.182 276 V HA 0.774 4.893 4.120 -0.002 0.000 0.308 276 V C 0.348 176.312 176.094 -0.215 0.000 1.240 276 V CA 0.035 62.225 62.300 -0.183 0.000 1.063 276 V CB 1.076 32.776 31.823 -0.206 0.000 1.076 276 V HN 0.923 nan 8.190 nan 0.000 0.446 277 G N 0.698 109.181 108.800 -0.527 0.000 2.176 277 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.253 277 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.253 277 G C 0.208 174.965 174.900 -0.239 0.000 0.979 277 G CA 1.128 46.043 45.100 -0.308 0.000 0.641 277 G HN 2.138 nan 8.290 nan 0.000 0.530 278 F N 1.888 121.694 119.950 -0.240 0.000 2.698 278 F HA 0.532 5.058 4.527 -0.002 0.000 0.295 278 F C 1.261 176.948 175.800 -0.188 0.000 1.124 278 F CA 0.084 57.965 58.000 -0.198 0.000 1.426 278 F CB -0.446 38.415 39.000 -0.232 0.000 1.120 278 F HN 0.417 nan 8.300 nan 0.000 0.583 279 S N 0.204 115.548 115.700 -0.592 0.000 2.617 279 S HA 0.658 5.127 4.470 -0.002 0.000 0.283 279 S C -0.213 174.240 174.600 -0.245 0.000 1.189 279 S CA -0.288 57.710 58.200 -0.337 0.000 1.036 279 S CB 1.699 64.637 63.200 -0.437 0.000 1.014 279 S HN 0.360 nan 8.310 nan 0.000 0.522 280 S N 1.691 117.298 115.700 -0.156 0.000 2.563 280 S HA 0.410 4.879 4.470 -0.002 0.000 0.279 280 S C -0.731 173.778 174.600 -0.151 0.000 1.155 280 S CA -0.872 57.234 58.200 -0.157 0.000 0.928 280 S CB 0.407 63.535 63.200 -0.120 0.000 1.107 280 S HN 0.777 nan 8.310 nan 0.000 0.462 281 L N 2.283 123.380 121.223 -0.211 0.000 2.476 281 L HA 0.330 4.669 4.340 -0.002 0.000 0.264 281 L C 0.666 177.439 176.870 -0.161 0.000 1.224 281 L CA -0.544 54.177 54.840 -0.198 0.000 0.821 281 L CB 0.376 42.288 42.059 -0.245 0.000 1.101 281 L HN 0.789 nan 8.230 nan 0.000 0.488 282 c N 2.239 120.770 118.600 -0.116 0.000 2.192 282 c HA 0.213 4.782 4.570 -0.002 0.000 0.337 282 c C 1.669 175.757 174.090 -0.002 0.000 1.103 282 c CA -0.691 55.606 56.329 -0.052 0.000 1.581 282 c CB -0.795 41.692 42.510 -0.037 0.000 2.070 282 c HN 0.615 nan 8.230 nan 0.000 0.485 283 V N 4.782 124.732 119.914 0.060 0.000 2.688 283 V HA -0.143 3.976 4.120 -0.002 0.000 0.256 283 V C 1.703 177.966 176.094 0.281 0.000 1.084 283 V CA 2.245 64.689 62.300 0.239 0.000 1.103 283 V CB -0.530 31.441 31.823 0.247 0.000 0.688 283 V HN 0.798 nan 8.190 nan 0.000 0.480 284 D N -0.850 119.649 120.400 0.165 0.000 2.323 284 D HA 0.025 4.664 4.640 -0.002 0.000 0.209 284 D C 0.870 177.265 176.300 0.158 0.000 0.973 284 D CA 0.549 54.640 54.000 0.152 0.000 0.874 284 D CB 0.036 40.891 40.800 0.092 0.000 0.930 284 D HN 0.416 nan 8.370 nan 0.000 0.521 285 K N 0.803 121.287 120.400 0.140 0.000 2.118 285 K HA 0.161 4.480 4.320 -0.002 0.000 0.267 285 K C 0.273 176.993 176.600 0.200 0.000 0.991 285 K CA -0.453 55.907 56.287 0.122 0.000 0.916 285 K CB 1.515 34.048 32.500 0.054 0.000 1.041 285 K HN -0.160 nan 8.250 nan 0.000 0.455 286 D N 1.190 121.706 120.400 0.193 0.000 2.183 286 D HA -0.139 4.500 4.640 -0.002 0.000 0.203 286 D C 1.652 178.086 176.300 0.222 0.000 0.969 286 D CA 0.912 55.065 54.000 0.255 0.000 0.842 286 D CB 0.207 41.104 40.800 0.162 0.000 0.957 286 D HN 0.240 nan 8.370 nan 0.000 0.484 287 V N 1.200 121.201 119.914 0.145 0.000 2.490 287 V HA -0.234 3.885 4.120 -0.002 0.000 0.250 287 V C 2.143 178.299 176.094 0.104 0.000 1.061 287 V CA 2.023 64.415 62.300 0.154 0.000 1.064 287 V CB -0.547 31.361 31.823 0.141 0.000 0.670 287 V HN 0.161 nan 8.190 nan 0.000 0.461 288 T N -0.073 114.461 114.554 -0.033 0.000 2.665 288 T HA -0.225 4.124 4.350 -0.002 0.000 0.268 288 T C 1.558 176.123 174.700 -0.225 0.000 1.035 288 T CA 2.512 64.491 62.100 -0.201 0.000 1.151 288 T CB -0.411 68.207 68.868 -0.417 0.000 0.862 288 T HN 0.693 nan 8.240 nan 0.000 0.438 289 Y N 1.350 121.735 120.300 0.143 0.000 2.457 289 Y HA 0.040 4.589 4.550 -0.002 0.000 0.292 289 Y C 2.345 178.300 175.900 0.091 0.000 1.125 289 Y CA 0.088 58.237 58.100 0.083 0.000 1.254 289 Y CB -0.298 38.182 38.460 0.034 0.000 1.012 289 Y HN 0.198 nan 8.280 nan 0.000 0.555 290 D N -0.367 120.173 120.400 0.232 0.000 2.103 290 D HA -0.170 4.469 4.640 -0.002 0.000 0.199 290 D C 1.994 178.432 176.300 0.231 0.000 0.978 290 D CA 0.982 55.129 54.000 0.244 0.000 0.829 290 D CB -0.666 40.308 40.800 0.290 0.000 0.981 290 D HN 0.282 nan 8.370 nan 0.000 0.464 291 F N 2.168 122.099 119.950 -0.032 0.000 2.043 291 F HA -0.255 4.272 4.527 -0.002 0.000 0.297 291 F C 2.193 177.779 175.800 -0.356 0.000 1.121 291 F CA 1.249 58.922 58.000 -0.544 0.000 1.199 291 F CB -0.604 37.834 39.000 -0.937 0.000 0.968 291 F HN -0.225 nan 8.300 nan 0.000 0.478 292 V N 0.655 120.374 119.914 -0.325 0.000 2.332 292 V HA -0.355 3.764 4.120 -0.002 0.000 0.248 292 V C 2.135 178.116 176.094 -0.189 0.000 1.055 292 V CA 2.415 64.527 62.300 -0.313 0.000 1.038 292 V CB -0.932 30.862 31.823 -0.048 0.000 0.651 292 V HN 0.448 nan 8.190 nan 0.000 0.450 293 D N -0.376 120.007 120.400 -0.028 0.000 2.117 293 D HA -0.197 4.442 4.640 -0.002 0.000 0.197 293 D C 1.797 178.100 176.300 0.004 0.000 0.987 293 D CA 1.416 55.466 54.000 0.083 0.000 0.829 293 D CB -0.046 40.855 40.800 0.168 0.000 0.961 293 D HN 0.417 nan 8.370 nan 0.000 0.460 294 D N -0.395 119.996 120.400 -0.016 0.000 2.084 294 D HA -0.129 4.510 4.640 -0.002 0.000 0.194 294 D C 2.327 178.541 176.300 -0.144 0.000 0.990 294 D CA 0.728 54.729 54.000 0.002 0.000 0.826 294 D CB -0.501 40.449 40.800 0.250 0.000 0.971 294 D HN 0.145 nan 8.370 nan 0.000 0.453 295 V N 1.465 121.193 119.914 -0.311 0.000 2.233 295 V HA -0.238 3.881 4.120 -0.002 0.000 0.247 295 V C 2.607 178.579 176.094 -0.204 0.000 1.050 295 V CA 1.301 63.436 62.300 -0.276 0.000 1.010 295 V CB -0.441 31.106 31.823 -0.460 0.000 0.637 295 V HN 0.193 nan 8.190 nan 0.000 0.444 296 I N 0.535 120.976 120.570 -0.215 0.000 2.208 296 I HA -0.203 3.966 4.170 -0.002 0.000 0.245 296 I C 2.575 178.448 176.117 -0.407 0.000 1.097 296 I CA 1.704 62.892 61.300 -0.186 0.000 1.363 296 I CB -0.981 36.983 38.000 -0.060 0.000 1.051 296 I HN 0.446 nan 8.210 nan 0.000 0.413 297 G N 0.338 108.708 108.800 -0.717 0.000 2.446 297 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.217 297 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.217 297 G C 1.545 176.113 174.900 -0.553 0.000 1.168 297 G CA 0.596 44.905 45.100 -1.318 0.000 0.771 297 G HN 0.410 nan 8.290 nan 0.000 0.551 298 E N -0.423 119.605 120.200 -0.286 0.000 2.106 298 E HA -0.047 4.302 4.350 -0.002 0.000 0.192 298 E C 2.410 178.951 176.600 -0.098 0.000 0.984 298 E CA 0.472 56.795 56.400 -0.127 0.000 0.806 298 E CB -0.124 29.551 29.700 -0.042 0.000 0.750 298 E HN 0.325 nan 8.360 nan 0.000 0.458 299 L N 1.060 122.211 121.223 -0.121 0.000 2.056 299 L HA -0.098 4.241 4.340 -0.002 0.000 0.207 299 L C 2.223 179.066 176.870 -0.044 0.000 1.078 299 L CA 1.872 56.657 54.840 -0.090 0.000 0.749 299 L CB -0.609 41.393 42.059 -0.096 0.000 0.901 299 L HN 0.007 nan 8.230 nan 0.000 0.433 300 A N -0.404 122.367 122.820 -0.082 0.000 1.908 300 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 300 A C 2.434 180.026 177.584 0.013 0.000 1.181 300 A CA 1.872 53.897 52.037 -0.019 0.000 0.627 300 A CB -1.207 17.781 19.000 -0.020 0.000 0.818 300 A HN 0.562 nan 8.150 nan 0.000 0.445 301 A N -0.717 122.094 122.820 -0.015 0.000 2.070 301 A HA 0.055 4.374 4.320 -0.002 0.000 0.220 301 A C 1.886 179.505 177.584 0.058 0.000 1.159 301 A CA 1.365 53.416 52.037 0.024 0.000 0.656 301 A CB -0.450 18.555 19.000 0.010 0.000 0.800 301 A HN 0.484 nan 8.150 nan 0.000 0.453 302 L N -0.547 120.724 121.223 0.081 0.000 2.607 302 L HA 0.094 4.433 4.340 -0.002 0.000 0.228 302 L C -0.088 176.907 176.870 0.207 0.000 1.123 302 L CA 0.102 55.043 54.840 0.168 0.000 0.890 302 L CB 0.177 42.376 42.059 0.234 0.000 1.103 302 L HN 0.090 nan 8.230 nan 0.000 0.468 303 T N 1.659 116.295 114.554 0.137 0.000 2.947 303 T HA 0.216 4.565 4.350 -0.002 0.000 0.337 303 T C -1.655 173.086 174.700 0.068 0.000 1.139 303 T CA -1.010 61.166 62.100 0.127 0.000 0.992 303 T CB 1.447 70.389 68.868 0.124 0.000 1.043 303 T HN -0.023 nan 8.240 nan 0.000 0.498 304 P HA 0.064 nan 4.420 nan 0.000 0.229 304 P C 0.986 178.289 177.300 0.005 0.000 1.160 304 P CA 0.119 63.229 63.100 0.016 0.000 0.777 304 P CB 0.155 31.853 31.700 -0.003 0.000 0.814 305 G N 0.539 109.352 108.800 0.022 0.000 2.667 305 G HA2 0.023 3.982 3.960 -0.002 0.000 0.250 305 G HA3 0.023 3.982 3.960 -0.002 0.000 0.250 305 G C 0.892 175.771 174.900 -0.035 0.000 1.212 305 G CA -0.441 44.672 45.100 0.021 0.000 0.874 305 G HN 0.052 nan 8.290 nan 0.000 0.561 306 R N -0.974 119.431 120.500 -0.157 0.000 2.200 306 R HA 0.088 4.427 4.340 -0.002 0.000 0.208 306 R C -0.252 175.725 176.300 -0.538 0.000 1.033 306 R CA 0.579 56.415 56.100 -0.441 0.000 1.000 306 R CB 0.059 29.901 30.300 -0.762 0.000 0.906 306 R HN 0.569 nan 8.270 nan 0.000 0.462 307 Y N -0.309 120.050 120.300 0.098 0.000 2.487 307 Y HA 0.460 5.009 4.550 -0.002 0.000 0.337 307 Y C -0.113 175.846 175.900 0.099 0.000 1.076 307 Y CA -1.312 56.860 58.100 0.120 0.000 1.115 307 Y CB 1.274 39.868 38.460 0.224 0.000 1.235 307 Y HN -0.221 nan 8.280 nan 0.000 0.468 308 L N 3.305 124.669 121.223 0.235 0.000 2.441 308 L HA 0.298 4.638 4.340 -0.002 0.000 0.270 308 L C -1.323 175.629 176.870 0.137 0.000 0.973 308 L CA -0.428 54.507 54.840 0.158 0.000 0.842 308 L CB 1.136 43.257 42.059 0.103 0.000 1.239 308 L HN 0.768 nan 8.230 nan 0.000 0.406 309 H N 6.317 125.402 119.070 0.025 0.000 2.604 309 H HA 0.326 4.881 4.556 -0.002 0.000 0.306 309 H C 0.717 176.042 175.328 -0.005 0.000 1.075 309 H CA -0.117 55.897 56.048 -0.056 0.000 1.357 309 H CB 1.276 30.919 29.762 -0.199 0.000 1.426 309 H HN 0.698 nan 8.280 nan 0.000 0.470 310 I N 1.762 122.454 120.570 0.203 0.000 3.904 310 I HA 0.316 4.485 4.170 -0.002 0.000 0.333 310 I C 1.200 177.517 176.117 0.332 0.000 1.361 310 I CA 0.004 61.435 61.300 0.220 0.000 1.116 310 I CB 0.194 38.282 38.000 0.147 0.000 1.028 310 I HN 0.709 nan 8.210 nan 0.000 0.398 311 G N 2.662 111.774 108.800 0.522 0.000 2.596 311 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.304 311 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.304 311 G C 0.954 176.251 174.900 0.660 0.000 1.189 311 G CA 0.894 46.394 45.100 0.666 0.000 0.986 311 G HN 1.586 nan 8.290 nan 0.000 0.548 312 G N -0.695 108.462 108.800 0.595 0.000 2.163 312 G HA2 0.067 4.026 3.960 -0.002 0.000 0.213 312 G HA3 0.067 4.026 3.960 -0.002 0.000 0.213 312 G C 0.074 175.284 174.900 0.517 0.000 0.991 312 G CA 1.165 46.620 45.100 0.590 0.000 0.653 312 G HN 1.980 nan 8.290 nan 0.000 0.518 313 D N 0.738 121.358 120.400 0.366 0.000 2.264 313 D HA 0.379 5.018 4.640 -0.002 0.000 0.249 313 D C 0.619 176.879 176.300 -0.065 0.000 1.070 313 D CA 0.125 54.160 54.000 0.059 0.000 0.912 313 D CB 0.475 40.940 40.800 -0.558 0.000 1.193 313 D HN 0.516 nan 8.370 nan 0.000 0.427 314 E N -0.468 119.590 120.200 -0.236 0.000 2.238 314 E HA -0.212 4.137 4.350 -0.002 0.000 0.219 314 E C -0.392 175.751 176.600 -0.762 0.000 1.275 314 E CA 0.577 56.521 56.400 -0.760 0.000 0.714 314 E CB -1.603 27.810 29.700 -0.478 0.000 1.154 314 E HN 0.570 nan 8.360 nan 0.000 0.363 315 A N 1.068 123.598 122.820 -0.484 0.000 3.118 315 A HA 0.101 4.420 4.320 -0.002 0.000 0.256 315 A C 0.702 178.138 177.584 -0.246 0.000 1.667 315 A CA -0.364 51.514 52.037 -0.266 0.000 1.338 315 A CB -0.185 18.814 19.000 -0.001 0.000 1.127 315 A HN 0.328 nan 8.150 nan 0.000 0.634 316 H N -0.073 118.906 119.070 -0.151 0.000 2.545 316 H HA 0.005 4.560 4.556 -0.002 0.000 0.282 316 H C 1.033 176.305 175.328 -0.093 0.000 1.020 316 H CA 1.215 57.188 56.048 -0.125 0.000 1.243 316 H CB 0.190 29.876 29.762 -0.127 0.000 1.377 316 H HN 0.497 nan 8.280 nan 0.000 0.581 317 S N 0.166 115.862 115.700 -0.006 0.000 2.582 317 S HA 0.092 4.561 4.470 -0.002 0.000 0.234 317 S C 0.377 174.970 174.600 -0.011 0.000 0.961 317 S CA -0.103 58.091 58.200 -0.009 0.000 0.953 317 S CB 0.442 63.623 63.200 -0.031 0.000 0.800 317 S HN 0.183 nan 8.310 nan 0.000 0.471 318 T N 4.287 118.841 114.554 -0.001 0.000 2.864 318 T HA 0.357 4.706 4.350 -0.002 0.000 0.310 318 T C -2.795 171.946 174.700 0.068 0.000 1.040 318 T CA -1.469 60.652 62.100 0.035 0.000 0.977 318 T CB 1.392 70.299 68.868 0.065 0.000 0.976 318 T HN -0.069 nan 8.240 nan 0.000 0.459 319 P HA 0.050 nan 4.420 nan 0.000 0.265 319 P C 1.008 178.377 177.300 0.116 0.000 1.187 319 P CA -0.220 62.923 63.100 0.072 0.000 0.766 319 P CB 0.727 32.466 31.700 0.065 0.000 0.820 320 K N 4.557 125.011 120.400 0.090 0.000 2.077 320 K HA -0.273 4.046 4.320 -0.002 0.000 0.213 320 K C 1.774 178.489 176.600 0.192 0.000 1.051 320 K CA 2.464 58.824 56.287 0.122 0.000 0.929 320 K CB -1.168 31.374 32.500 0.071 0.000 0.715 320 K HN 0.445 nan 8.250 nan 0.000 0.451 321 A N 0.746 123.648 122.820 0.137 0.000 1.902 321 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 321 A C 1.857 179.536 177.584 0.157 0.000 1.181 321 A CA 2.062 54.178 52.037 0.130 0.000 0.623 321 A CB -0.696 18.358 19.000 0.090 0.000 0.818 321 A HN 0.492 nan 8.150 nan 0.000 0.443 322 D N -1.327 119.173 120.400 0.166 0.000 2.178 322 D HA -0.093 4.546 4.640 -0.002 0.000 0.202 322 D C 1.606 178.057 176.300 0.250 0.000 0.974 322 D CA 0.996 55.106 54.000 0.182 0.000 0.841 322 D CB -0.374 40.513 40.800 0.145 0.000 0.953 322 D HN 0.482 nan 8.370 nan 0.000 0.478 323 F N 1.700 121.721 119.950 0.118 0.000 2.102 323 F HA -0.218 4.308 4.527 -0.002 0.000 0.298 323 F C 2.197 178.118 175.800 0.201 0.000 1.105 323 F CA 1.075 59.163 58.000 0.148 0.000 1.239 323 F CB -0.281 38.775 39.000 0.094 0.000 0.991 323 F HN -0.237 nan 8.300 nan 0.000 0.474 324 V N 0.609 120.679 119.914 0.260 0.000 2.295 324 V HA -0.313 3.806 4.120 -0.002 0.000 0.246 324 V C 2.753 178.882 176.094 0.058 0.000 1.049 324 V CA 1.827 64.207 62.300 0.133 0.000 1.024 324 V CB -1.643 30.280 31.823 0.166 0.000 0.648 324 V HN 0.493 nan 8.190 nan 0.000 0.447 325 A N -0.429 122.452 122.820 0.102 0.000 1.877 325 A HA -0.252 4.067 4.320 -0.002 0.000 0.216 325 A C 2.125 179.756 177.584 0.079 0.000 1.186 325 A CA 2.111 54.194 52.037 0.077 0.000 0.620 325 A CB -0.755 18.309 19.000 0.106 0.000 0.822 325 A HN 0.517 nan 8.150 nan 0.000 0.443 326 F N 0.134 120.091 119.950 0.013 0.000 2.069 326 F HA -0.223 4.303 4.527 -0.002 0.000 0.298 326 F C 2.286 178.070 175.800 -0.026 0.000 1.113 326 F CA 2.190 60.227 58.000 0.061 0.000 1.214 326 F CB -0.182 38.827 39.000 0.016 0.000 0.978 326 F HN 0.100 nan 8.300 nan 0.000 0.474 327 M N 0.142 119.681 119.600 -0.101 0.000 2.213 327 M HA -0.165 4.314 4.480 -0.002 0.000 0.263 327 M C 2.116 178.318 176.300 -0.164 0.000 1.062 327 M CA 1.433 56.615 55.300 -0.197 0.000 1.105 327 M CB -1.207 31.233 32.600 -0.267 0.000 1.385 327 M HN 0.118 nan 8.290 nan 0.000 0.417 328 K N 0.595 120.923 120.400 -0.119 0.000 2.057 328 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 328 K C 1.995 178.510 176.600 -0.142 0.000 1.049 328 K CA 1.534 57.763 56.287 -0.097 0.000 0.931 328 K CB -0.013 32.449 32.500 -0.064 0.000 0.714 328 K HN 0.254 nan 8.250 nan 0.000 0.440 329 R N -0.363 120.013 120.500 -0.207 0.000 2.093 329 R HA -0.015 4.324 4.340 -0.002 0.000 0.224 329 R C 2.273 178.430 176.300 -0.238 0.000 1.101 329 R CA 1.266 57.204 56.100 -0.270 0.000 0.979 329 R CB -0.317 29.703 30.300 -0.468 0.000 0.877 329 R HN 0.255 nan 8.270 nan 0.000 0.441 330 V N -1.281 118.447 119.914 -0.310 0.000 2.488 330 V HA -0.112 4.007 4.120 -0.002 0.000 0.246 330 V C 1.867 177.884 176.094 -0.128 0.000 1.046 330 V CA 1.033 63.184 62.300 -0.248 0.000 1.053 330 V CB -0.535 31.015 31.823 -0.455 0.000 0.679 330 V HN 0.192 nan 8.190 nan 0.000 0.458 331 Q N 0.914 120.644 119.800 -0.118 0.000 2.096 331 Q HA -0.174 4.165 4.340 -0.002 0.000 0.208 331 Q C 0.320 176.296 176.000 -0.041 0.000 0.993 331 Q CA 2.688 58.455 55.803 -0.059 0.000 0.862 331 Q CB -1.604 27.103 28.738 -0.051 0.000 0.915 331 Q HN 0.561 nan 8.270 nan 0.000 0.416 332 P HA -0.148 nan 4.420 nan 0.000 0.219 332 P C 0.981 178.256 177.300 -0.042 0.000 1.146 332 P CA 1.106 64.175 63.100 -0.051 0.000 0.808 332 P CB -0.086 31.573 31.700 -0.068 0.000 0.779 333 I N -1.457 119.101 120.570 -0.021 0.000 2.286 333 I HA -0.206 3.963 4.170 -0.002 0.000 0.248 333 I C 2.103 178.282 176.117 0.104 0.000 1.115 333 I CA 1.234 62.556 61.300 0.035 0.000 1.392 333 I CB -0.749 37.299 38.000 0.080 0.000 1.065 333 I HN -0.142 nan 8.210 nan 0.000 0.418 334 V N 1.231 121.190 119.914 0.075 0.000 2.295 334 V HA -0.303 3.816 4.120 -0.002 0.000 0.246 334 V C 2.768 178.904 176.094 0.071 0.000 1.049 334 V CA 2.129 64.487 62.300 0.097 0.000 1.024 334 V CB -1.006 30.851 31.823 0.056 0.000 0.648 334 V HN 0.508 nan 8.190 nan 0.000 0.447 335 A N -0.273 122.555 122.820 0.014 0.000 1.972 335 A HA -0.254 4.065 4.320 -0.002 0.000 0.219 335 A C 2.331 179.882 177.584 -0.054 0.000 1.169 335 A CA 2.036 54.065 52.037 -0.014 0.000 0.635 335 A CB -0.526 18.458 19.000 -0.026 0.000 0.810 335 A HN 0.557 nan 8.150 nan 0.000 0.446 336 K N -1.460 118.872 120.400 -0.113 0.000 2.113 336 K HA -0.191 4.128 4.320 -0.002 0.000 0.208 336 K C 0.676 177.043 176.600 -0.388 0.000 1.047 336 K CA 1.691 57.809 56.287 -0.282 0.000 0.928 336 K CB -0.285 31.966 32.500 -0.414 0.000 0.716 336 K HN 0.529 nan 8.250 nan 0.000 0.446 337 Y N 0.072 120.367 120.300 -0.008 0.000 2.583 337 Y HA 0.241 4.790 4.550 -0.002 0.000 0.294 337 Y C 1.032 176.928 175.900 -0.007 0.000 1.170 337 Y CA 0.246 58.344 58.100 -0.004 0.000 1.265 337 Y CB 0.584 39.045 38.460 0.001 0.000 1.119 337 Y HN 0.341 nan 8.280 nan 0.000 0.522 338 G N 0.336 109.168 108.800 0.053 0.000 2.176 338 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.252 338 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.252 338 G C 0.105 175.015 174.900 0.017 0.000 1.024 338 G CA -0.049 45.066 45.100 0.026 0.000 0.755 338 G HN 0.109 nan 8.290 nan 0.000 0.507 339 K N -0.298 120.121 120.400 0.031 0.000 2.295 339 K HA 0.699 5.018 4.320 -0.002 0.000 0.239 339 K C -0.044 176.553 176.600 -0.004 0.000 0.991 339 K CA -0.580 55.708 56.287 0.002 0.000 0.845 339 K CB 1.257 33.783 32.500 0.043 0.000 1.197 339 K HN 0.049 nan 8.250 nan 0.000 0.441 340 T N 0.780 115.315 114.554 -0.032 0.000 2.767 340 T HA 0.184 4.533 4.350 -0.002 0.000 0.288 340 T C -0.145 174.625 174.700 0.116 0.000 0.963 340 T CA -0.480 61.640 62.100 0.032 0.000 1.019 340 T CB 1.206 70.085 68.868 0.020 0.000 0.923 340 T HN 0.269 nan 8.240 nan 0.000 0.468 341 V N 5.383 125.339 119.914 0.071 0.000 2.686 341 V HA 0.501 4.620 4.120 -0.002 0.000 0.295 341 V C -0.474 175.609 176.094 -0.019 0.000 1.055 341 V CA 0.106 62.427 62.300 0.036 0.000 1.050 341 V CB 0.909 32.736 31.823 0.007 0.000 0.984 341 V HN 0.677 nan 8.190 nan 0.000 0.482 342 V N 5.664 125.494 119.914 -0.141 0.000 2.789 342 V HA 0.934 5.053 4.120 -0.002 0.000 0.311 342 V C 0.361 176.061 176.094 -0.657 0.000 1.073 342 V CA 0.174 62.223 62.300 -0.419 0.000 0.921 342 V CB 1.595 33.084 31.823 -0.556 0.000 1.009 342 V HN 1.173 nan 8.190 nan 0.000 0.426 343 G N 1.446 109.898 108.800 -0.581 0.000 2.690 343 G HA2 0.596 4.555 3.960 -0.002 0.000 0.291 343 G HA3 0.596 4.555 3.960 -0.002 0.000 0.291 343 G C -1.723 173.082 174.900 -0.159 0.000 1.403 343 G CA -0.766 44.127 45.100 -0.345 0.000 0.864 343 G HN 0.548 nan 8.290 nan 0.000 0.480 344 W N 0.264 121.745 121.300 0.302 0.000 2.079 344 W HA 0.232 4.891 4.660 -0.002 0.000 0.354 344 W C 2.095 178.843 176.519 0.381 0.000 1.302 344 W CA -0.065 57.531 57.345 0.417 0.000 1.281 344 W CB 0.482 30.173 29.460 0.386 0.000 1.165 344 W HN 0.740 nan 8.180 nan 0.000 0.603 345 H N -0.250 119.237 119.070 0.694 0.000 2.560 345 H HA -0.142 4.413 4.556 -0.002 0.000 0.283 345 H C 1.169 176.714 175.328 0.361 0.000 1.028 345 H CA 1.461 57.771 56.048 0.436 0.000 1.221 345 H CB -0.136 29.874 29.762 0.414 0.000 1.363 345 H HN 0.465 nan 8.280 nan 0.000 0.594 346 Q N 0.693 120.557 119.800 0.107 0.000 2.291 346 Q HA -0.028 4.311 4.340 -0.002 0.000 0.206 346 Q C 2.359 178.567 176.000 0.348 0.000 0.976 346 Q CA 0.716 56.576 55.803 0.095 0.000 0.875 346 Q CB -0.313 28.440 28.738 0.026 0.000 0.927 346 Q HN 0.390 nan 8.270 nan 0.000 0.450 347 L N -0.054 121.415 121.223 0.410 0.000 2.191 347 L HA -0.050 4.289 4.340 -0.002 0.000 0.212 347 L C 1.778 178.808 176.870 0.268 0.000 1.103 347 L CA 1.694 56.751 54.840 0.361 0.000 0.769 347 L CB -0.756 41.447 42.059 0.239 0.000 0.908 347 L HN 0.173 nan 8.230 nan 0.000 0.438 348 A N -0.793 122.177 122.820 0.251 0.000 2.125 348 A HA -0.003 4.316 4.320 -0.002 0.000 0.219 348 A C 2.077 179.769 177.584 0.180 0.000 1.156 348 A CA 1.241 53.396 52.037 0.196 0.000 0.671 348 A CB -1.101 18.027 19.000 0.214 0.000 0.794 348 A HN 0.511 nan 8.150 nan 0.000 0.459 349 G N -2.122 106.810 108.800 0.219 0.000 3.189 349 G HA2 0.403 4.362 3.960 -0.002 0.000 0.225 349 G HA3 0.403 4.362 3.960 -0.002 0.000 0.225 349 G C 0.586 175.633 174.900 0.244 0.000 1.159 349 G CA 0.730 45.946 45.100 0.194 0.000 0.763 349 G HN 0.818 nan 8.290 nan 0.000 0.549 350 A N 0.274 123.253 122.820 0.265 0.000 2.643 350 A HA 0.596 4.915 4.320 -0.002 0.000 0.295 350 A C 0.362 178.009 177.584 0.106 0.000 1.065 350 A CA 0.058 52.222 52.037 0.210 0.000 0.986 350 A CB -0.255 18.865 19.000 0.200 0.000 1.212 350 A HN 0.404 nan 8.150 nan 0.000 0.516 351 E N -0.068 120.191 120.200 0.099 0.000 2.937 351 E HA -0.128 4.221 4.350 -0.002 0.000 0.152 351 E C -2.534 174.093 176.600 0.045 0.000 1.769 351 E CA -0.019 56.418 56.400 0.061 0.000 0.688 351 E CB -0.775 28.950 29.700 0.042 0.000 1.091 351 E HN 0.383 nan 8.360 nan 0.000 0.362 352 P HA 0.014 nan 4.420 nan 0.000 0.268 352 P C -0.031 177.281 177.300 0.021 0.000 1.204 352 P CA -0.088 63.035 63.100 0.038 0.000 0.768 352 P CB 0.823 32.550 31.700 0.046 0.000 0.842 353 V N 0.597 120.517 119.914 0.009 0.000 3.319 353 V HA 0.208 4.327 4.120 -0.002 0.000 0.303 353 V C 0.565 176.664 176.094 0.008 0.000 1.094 353 V CA -0.684 61.617 62.300 0.002 0.000 1.106 353 V CB 0.120 31.938 31.823 -0.007 0.000 1.099 353 V HN 0.495 nan 8.190 nan 0.000 0.476 354 E N 0.831 121.035 120.200 0.006 0.000 2.452 354 E HA 0.350 4.699 4.350 -0.002 0.000 0.261 354 E C 1.258 177.867 176.600 0.015 0.000 0.987 354 E CA 0.939 57.345 56.400 0.010 0.000 0.926 354 E CB 0.183 29.887 29.700 0.006 0.000 0.934 354 E HN 1.460 nan 8.360 nan 0.000 0.452 355 G N 2.508 111.323 108.800 0.023 0.000 2.225 355 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.254 355 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.254 355 G C 0.373 175.301 174.900 0.046 0.000 0.988 355 G CA 0.141 45.264 45.100 0.038 0.000 0.625 355 G HN 0.891 nan 8.290 nan 0.000 0.527 356 A N -0.341 122.495 122.820 0.026 0.000 2.406 356 A HA 0.702 5.021 4.320 -0.002 0.000 0.243 356 A C 0.006 177.579 177.584 -0.019 0.000 1.082 356 A CA 0.624 52.667 52.037 0.010 0.000 0.786 356 A CB 0.423 19.423 19.000 -0.001 0.000 1.029 356 A HN 1.039 nan 8.150 nan 0.000 0.495 357 L N 0.339 121.514 121.223 -0.081 0.000 2.370 357 L HA 0.629 4.968 4.340 -0.002 0.000 0.266 357 L C -0.204 176.550 176.870 -0.194 0.000 1.002 357 L CA -0.526 54.211 54.840 -0.172 0.000 0.818 357 L CB 2.098 43.948 42.059 -0.348 0.000 1.325 357 L HN 0.673 nan 8.230 nan 0.000 0.418 358 V N -0.406 119.427 119.914 -0.134 0.000 2.680 358 V HA 0.647 4.766 4.120 -0.002 0.000 0.309 358 V C -0.727 175.365 176.094 -0.004 0.000 1.052 358 V CA -0.695 61.585 62.300 -0.033 0.000 0.908 358 V CB 1.666 33.564 31.823 0.125 0.000 1.001 358 V HN 0.836 nan 8.190 nan 0.000 0.431 359 Q N 2.816 122.668 119.800 0.086 0.000 2.368 359 Q HA 0.386 4.725 4.340 -0.002 0.000 0.256 359 Q C -1.574 174.828 176.000 0.671 0.000 0.980 359 Q CA -0.740 55.202 55.803 0.232 0.000 0.887 359 Q CB 1.190 29.955 28.738 0.045 0.000 1.221 359 Q HN 0.907 nan 8.270 nan 0.000 0.458 360 Y N 5.791 126.337 120.300 0.409 0.000 2.393 360 Y HA 0.097 4.646 4.550 -0.001 0.000 0.338 360 Y C -0.227 175.981 175.900 0.513 0.000 1.029 360 Y CA -0.217 58.081 58.100 0.329 0.000 1.239 360 Y CB 0.488 38.964 38.460 0.027 0.000 1.170 360 Y HN 0.708 nan 8.280 nan 0.000 0.515 361 W N 5.780 126.999 121.300 -0.135 0.000 2.599 361 W HA 0.540 5.199 4.660 -0.002 0.000 0.396 361 W C -0.060 176.192 176.519 -0.445 0.000 0.944 361 W CA -0.555 56.743 57.345 -0.079 0.000 2.042 361 W CB -0.723 28.932 29.460 0.325 0.000 1.184 361 W HN 0.753 nan 8.180 nan 0.000 0.604 362 G N 2.313 110.202 108.800 -1.518 0.000 2.553 362 G HA2 0.482 4.441 3.960 -0.002 0.000 0.278 362 G HA3 0.482 4.441 3.960 -0.002 0.000 0.278 362 G C -0.755 173.894 174.900 -0.418 0.000 1.349 362 G CA 0.220 44.734 45.100 -0.978 0.000 1.037 362 G HN 0.134 nan 8.290 nan 0.000 0.508 363 L N -4.109 117.011 121.223 -0.171 0.000 2.485 363 L HA 0.616 4.955 4.340 -0.002 0.000 0.245 363 L C 0.641 177.486 176.870 -0.041 0.000 1.137 363 L CA -0.963 53.820 54.840 -0.095 0.000 0.954 363 L CB 0.032 41.969 42.059 -0.204 0.000 1.560 363 L HN 0.346 nan 8.230 nan 0.000 0.403 364 D N 0.186 120.546 120.400 -0.067 0.000 2.116 364 D HA -0.170 4.469 4.640 -0.002 0.000 0.193 364 D C 1.886 178.140 176.300 -0.077 0.000 0.998 364 D CA 2.267 56.217 54.000 -0.085 0.000 0.836 364 D CB -0.059 40.691 40.800 -0.084 0.000 0.951 364 D HN 0.707 nan 8.370 nan 0.000 0.449 365 R N 0.608 121.065 120.500 -0.072 0.000 2.357 365 R HA 0.004 4.343 4.340 -0.002 0.000 0.202 365 R C 0.214 176.483 176.300 -0.052 0.000 1.047 365 R CA 0.480 56.545 56.100 -0.058 0.000 1.034 365 R CB -0.735 29.534 30.300 -0.051 0.000 0.875 365 R HN -0.106 nan 8.270 nan 0.000 0.473 366 T N 1.601 116.123 114.554 -0.053 0.000 2.928 366 T HA 0.216 4.565 4.350 -0.002 0.000 0.305 366 T C 0.653 175.330 174.700 -0.038 0.000 1.035 366 T CA 0.372 62.445 62.100 -0.045 0.000 1.145 366 T CB 1.303 70.157 68.868 -0.024 0.000 0.963 366 T HN 0.449 nan 8.240 nan 0.000 0.545 367 G N 1.904 110.684 108.800 -0.034 0.000 2.594 367 G HA2 0.080 4.039 3.960 -0.002 0.000 0.243 367 G HA3 0.080 4.039 3.960 -0.002 0.000 0.243 367 G C 0.707 175.588 174.900 -0.031 0.000 1.229 367 G CA -0.637 44.444 45.100 -0.032 0.000 0.843 367 G HN 0.682 nan 8.290 nan 0.000 0.578 368 D N 1.061 121.439 120.400 -0.037 0.000 2.117 368 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 368 D C 2.699 178.983 176.300 -0.028 0.000 0.987 368 D CA 1.527 55.502 54.000 -0.042 0.000 0.829 368 D CB -0.311 40.464 40.800 -0.041 0.000 0.961 368 D HN 0.415 nan 8.370 nan 0.000 0.460 369 A N 0.970 123.780 122.820 -0.016 0.000 1.908 369 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 369 A C 2.140 179.732 177.584 0.013 0.000 1.181 369 A CA 1.892 53.927 52.037 -0.003 0.000 0.627 369 A CB -0.586 18.413 19.000 -0.002 0.000 0.818 369 A HN 0.268 nan 8.150 nan 0.000 0.445 370 E N -0.219 119.993 120.200 0.020 0.000 2.047 370 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 370 E C 1.989 178.628 176.600 0.065 0.000 0.987 370 E CA 1.301 57.739 56.400 0.063 0.000 0.799 370 E CB -0.090 29.653 29.700 0.073 0.000 0.752 370 E HN 0.618 nan 8.360 nan 0.000 0.449 371 K N 0.127 120.532 120.400 0.008 0.000 2.097 371 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 371 K C 2.127 178.683 176.600 -0.072 0.000 1.049 371 K CA 1.028 57.270 56.287 -0.076 0.000 0.933 371 K CB -0.125 32.295 32.500 -0.133 0.000 0.717 371 K HN 0.114 nan 8.250 nan 0.000 0.442 372 A N 1.521 124.319 122.820 -0.037 0.000 1.902 372 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 372 A C 2.065 179.650 177.584 0.000 0.000 1.181 372 A CA 1.600 53.621 52.037 -0.026 0.000 0.623 372 A CB -0.432 18.558 19.000 -0.017 0.000 0.818 372 A HN 0.376 nan 8.150 nan 0.000 0.443 373 E N -0.294 119.924 120.200 0.030 0.000 2.118 373 E HA -0.144 4.205 4.350 -0.002 0.000 0.195 373 E C 1.848 178.491 176.600 0.072 0.000 0.992 373 E CA 1.475 57.912 56.400 0.061 0.000 0.804 373 E CB -0.092 29.662 29.700 0.091 0.000 0.741 373 E HN 0.371 nan 8.360 nan 0.000 0.458 374 V N 0.815 120.771 119.914 0.069 0.000 2.379 374 V HA -0.188 3.931 4.120 -0.002 0.000 0.245 374 V C 2.370 178.465 176.094 0.001 0.000 1.044 374 V CA 1.645 63.983 62.300 0.064 0.000 1.036 374 V CB -0.606 31.229 31.823 0.021 0.000 0.664 374 V HN 0.394 nan 8.190 nan 0.000 0.453 375 A N -0.196 122.599 122.820 -0.041 0.000 1.969 375 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 375 A C 2.156 179.732 177.584 -0.013 0.000 1.169 375 A CA 1.907 53.917 52.037 -0.045 0.000 0.635 375 A CB -0.418 18.543 19.000 -0.065 0.000 0.810 375 A HN 0.524 nan 8.150 nan 0.000 0.445 376 E N 0.177 120.378 120.200 0.002 0.000 2.107 376 E HA 0.008 4.357 4.350 -0.002 0.000 0.191 376 E C 2.043 178.656 176.600 0.022 0.000 0.982 376 E CA 1.306 57.713 56.400 0.012 0.000 0.809 376 E CB -0.414 29.298 29.700 0.020 0.000 0.756 376 E HN 0.472 nan 8.360 nan 0.000 0.459 377 A N 0.680 123.521 122.820 0.034 0.000 1.933 377 A HA -0.048 4.271 4.320 -0.002 0.000 0.218 377 A C 2.406 180.006 177.584 0.027 0.000 1.175 377 A CA 1.903 53.965 52.037 0.041 0.000 0.628 377 A CB -0.928 18.111 19.000 0.066 0.000 0.814 377 A HN 0.349 nan 8.150 nan 0.000 0.444 378 A N -0.240 122.590 122.820 0.017 0.000 1.883 378 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 378 A C 2.248 179.837 177.584 0.009 0.000 1.186 378 A CA 1.612 53.654 52.037 0.008 0.000 0.624 378 A CB -0.509 18.489 19.000 -0.004 0.000 0.822 378 A HN 0.525 nan 8.150 nan 0.000 0.444 379 R N -0.370 120.134 120.500 0.007 0.000 2.105 379 R HA -0.093 4.246 4.340 -0.002 0.000 0.239 379 R C 0.723 177.030 176.300 0.011 0.000 1.135 379 R CA 1.332 57.436 56.100 0.007 0.000 0.967 379 R CB -0.261 30.042 30.300 0.005 0.000 0.861 379 R HN 0.472 nan 8.270 nan 0.000 0.442 380 N N -0.499 118.211 118.700 0.015 0.000 2.434 380 N HA 0.017 4.756 4.740 -0.002 0.000 0.196 380 N C 0.769 176.289 175.510 0.017 0.000 1.183 380 N CA 1.000 54.061 53.050 0.017 0.000 0.849 380 N CB 1.040 39.540 38.487 0.021 0.000 0.992 380 N HN 0.450 nan 8.380 nan 0.000 0.460 381 G N -0.556 108.254 108.800 0.016 0.000 2.176 381 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.232 381 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.232 381 G C 0.201 175.112 174.900 0.018 0.000 0.986 381 G CA 0.104 45.214 45.100 0.017 0.000 0.643 381 G HN 0.325 nan 8.290 nan 0.000 0.522 382 T N 1.681 116.245 114.554 0.017 0.000 2.870 382 T HA 0.517 4.866 4.350 -0.002 0.000 0.300 382 T C 1.035 175.734 174.700 -0.001 0.000 0.989 382 T CA 0.484 62.591 62.100 0.012 0.000 1.139 382 T CB 1.505 70.386 68.868 0.022 0.000 0.920 382 T HN 1.031 nan 8.240 nan 0.000 0.537 383 G N 2.270 111.058 108.800 -0.019 0.000 2.432 383 G HA2 0.481 4.440 3.960 -0.002 0.000 0.257 383 G HA3 0.481 4.440 3.960 -0.002 0.000 0.257 383 G C -0.843 174.004 174.900 -0.088 0.000 1.238 383 G CA -0.515 44.558 45.100 -0.045 0.000 0.838 383 G HN 0.502 nan 8.290 nan 0.000 0.547 384 L N 1.746 122.917 121.223 -0.086 0.000 2.313 384 L HA 0.496 4.835 4.340 -0.002 0.000 0.283 384 L C 0.082 176.854 176.870 -0.164 0.000 1.013 384 L CA -0.462 54.326 54.840 -0.087 0.000 0.816 384 L CB 1.771 43.810 42.059 -0.034 0.000 1.236 384 L HN 0.376 nan 8.230 nan 0.000 0.419 385 I N 4.602 125.058 120.570 -0.190 0.000 2.362 385 I HA 0.353 4.522 4.170 -0.002 0.000 0.289 385 I C -0.639 175.499 176.117 0.035 0.000 0.994 385 I CA -0.468 60.681 61.300 -0.251 0.000 1.158 385 I CB 1.212 38.883 38.000 -0.549 0.000 1.315 385 I HN 0.305 nan 8.210 nan 0.000 0.451 386 L N 6.338 127.616 121.223 0.091 0.000 2.264 386 L HA 0.425 4.764 4.340 -0.002 0.000 0.289 386 L C 0.076 177.146 176.870 0.334 0.000 1.044 386 L CA -0.196 54.793 54.840 0.248 0.000 0.807 386 L CB 1.241 43.437 42.059 0.230 0.000 1.192 386 L HN 0.678 nan 8.230 nan 0.000 0.425 387 S N 2.034 117.974 115.700 0.399 0.000 2.486 387 S HA 0.384 4.853 4.470 -0.002 0.000 0.144 387 S C -2.715 172.112 174.600 0.379 0.000 1.542 387 S CA -1.305 57.169 58.200 0.457 0.000 1.262 387 S CB 0.761 64.326 63.200 0.607 0.000 1.462 387 S HN 0.243 nan 8.310 nan 0.000 0.381 388 P HA 0.231 nan 4.420 nan 0.000 0.264 388 P C 1.013 178.167 177.300 -0.243 0.000 1.193 388 P CA -0.007 63.013 63.100 -0.133 0.000 0.763 388 P CB 0.665 32.119 31.700 -0.409 0.000 0.810 389 A N 3.912 126.418 122.820 -0.524 0.000 2.019 389 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 389 A C 1.269 178.476 177.584 -0.627 0.000 1.164 389 A CA 1.775 53.186 52.037 -1.043 0.000 0.644 389 A CB -0.871 17.517 19.000 -1.022 0.000 0.805 389 A HN 0.612 nan 8.150 nan 0.000 0.449 390 D N -2.389 117.750 120.400 -0.434 0.000 2.427 390 D HA 0.123 4.762 4.640 -0.002 0.000 0.224 390 D C 1.194 177.351 176.300 -0.238 0.000 1.157 390 D CA -0.101 53.703 54.000 -0.326 0.000 0.828 390 D CB 0.122 40.754 40.800 -0.280 0.000 0.974 390 D HN 0.290 nan 8.370 nan 0.000 0.498 391 R N -0.603 119.763 120.500 -0.223 0.000 3.372 391 R HA 0.099 4.438 4.340 -0.002 0.000 0.150 391 R C 1.572 177.917 176.300 0.075 0.000 0.739 391 R CA 1.503 57.487 56.100 -0.192 0.000 1.041 391 R CB -0.652 29.248 30.300 -0.666 0.000 1.530 391 R HN 0.303 nan 8.270 nan 0.000 0.534 392 T N -1.920 112.735 114.554 0.168 0.000 3.044 392 T HA 0.252 4.601 4.350 -0.002 0.000 0.260 392 T C 0.025 174.942 174.700 0.361 0.000 1.019 392 T CA -0.223 62.066 62.100 0.314 0.000 0.921 392 T CB -0.118 68.984 68.868 0.390 0.000 1.053 392 T HN -0.122 nan 8.240 nan 0.000 0.533 393 Y N 2.437 122.791 120.300 0.089 0.000 2.587 393 Y HA 0.368 4.916 4.550 -0.002 0.000 0.344 393 Y C 1.376 177.298 175.900 0.036 0.000 1.061 393 Y CA -1.824 56.343 58.100 0.111 0.000 1.370 393 Y CB 0.196 38.726 38.460 0.118 0.000 1.163 393 Y HN 0.174 nan 8.280 nan 0.000 0.527 394 L N 2.210 123.474 121.223 0.069 0.000 2.465 394 L HA -0.123 4.216 4.340 -0.002 0.000 0.224 394 L C 1.650 178.503 176.870 -0.029 0.000 1.145 394 L CA 0.907 55.746 54.840 -0.001 0.000 0.834 394 L CB -0.128 41.917 42.059 -0.024 0.000 0.944 394 L HN 0.595 nan 8.230 nan 0.000 0.451 395 D N -0.963 119.465 120.400 0.047 0.000 2.349 395 D HA -0.065 4.574 4.640 -0.002 0.000 0.215 395 D C 0.896 177.223 176.300 0.044 0.000 1.016 395 D CA -0.032 54.014 54.000 0.076 0.000 0.870 395 D CB 0.163 41.082 40.800 0.199 0.000 0.917 395 D HN 0.137 nan 8.370 nan 0.000 0.524 396 M N 1.560 121.163 119.600 0.004 0.000 2.217 396 M HA 0.162 4.641 4.480 -0.002 0.000 0.354 396 M C 0.003 176.188 176.300 -0.192 0.000 1.225 396 M CA -0.320 54.928 55.300 -0.088 0.000 1.137 396 M CB 0.985 33.505 32.600 -0.133 0.000 1.576 396 M HN -0.253 nan 8.290 nan 0.000 0.461 397 K N 3.197 123.540 120.400 -0.096 0.000 2.414 397 K HA -0.049 4.270 4.320 -0.002 0.000 0.272 397 K C 0.097 176.647 176.600 -0.083 0.000 0.993 397 K CA 0.276 56.526 56.287 -0.060 0.000 0.964 397 K CB 0.357 32.981 32.500 0.207 0.000 0.925 397 K HN 0.598 nan 8.250 nan 0.000 0.487 398 Y N 0.322 120.583 120.300 -0.064 0.000 2.243 398 Y HA -0.123 4.426 4.550 -0.002 0.000 0.293 398 Y C 1.546 177.432 175.900 -0.023 0.000 1.124 398 Y CA 0.856 58.880 58.100 -0.127 0.000 1.159 398 Y CB 0.180 38.280 38.460 -0.601 0.000 1.008 398 Y HN 0.711 nan 8.280 nan 0.000 0.527 399 T N -3.316 111.268 114.554 0.050 0.000 2.754 399 T HA 0.234 4.583 4.350 -0.002 0.000 0.296 399 T C 0.506 174.839 174.700 -0.611 0.000 1.205 399 T CA -0.724 61.207 62.100 -0.282 0.000 1.009 399 T CB 1.831 70.632 68.868 -0.111 0.000 1.368 399 T HN 0.153 nan 8.240 nan 0.000 0.509 400 K N -0.065 119.702 120.400 -1.055 0.000 2.360 400 K HA -0.079 4.240 4.320 -0.002 0.000 0.201 400 K C 0.557 177.059 176.600 -0.163 0.000 1.046 400 K CA 1.567 57.454 56.287 -0.667 0.000 0.945 400 K CB -0.279 31.957 32.500 -0.440 0.000 0.750 400 K HN 0.478 nan 8.250 nan 0.000 0.464 401 D N 1.196 121.528 120.400 -0.113 0.000 2.350 401 D HA -0.005 4.634 4.640 -0.002 0.000 0.213 401 D C -0.170 176.166 176.300 0.061 0.000 1.031 401 D CA 0.380 54.380 54.000 0.000 0.000 0.861 401 D CB 0.217 41.030 40.800 0.022 0.000 0.926 401 D HN 0.145 nan 8.370 nan 0.000 0.520 402 T N 3.498 118.098 114.554 0.076 0.000 2.871 402 T HA 0.025 4.374 4.350 -0.002 0.000 0.296 402 T C -1.106 173.676 174.700 0.137 0.000 0.998 402 T CA -0.824 61.369 62.100 0.155 0.000 1.162 402 T CB 1.615 70.581 68.868 0.163 0.000 0.947 402 T HN 0.093 nan 8.240 nan 0.000 0.536 403 P HA 0.026 nan 4.420 nan 0.000 0.221 403 P C 0.247 177.598 177.300 0.085 0.000 1.150 403 P CA 0.815 63.960 63.100 0.076 0.000 0.800 403 P CB 0.423 32.131 31.700 0.013 0.000 0.787 404 L N -2.179 119.122 121.223 0.130 0.000 2.267 404 L HA 0.683 5.022 4.340 -0.002 0.000 0.264 404 L C 0.824 177.766 176.870 0.120 0.000 1.021 404 L CA -0.411 54.502 54.840 0.121 0.000 0.861 404 L CB 0.844 42.987 42.059 0.141 0.000 1.443 404 L HN 0.080 nan 8.230 nan 0.000 0.475 405 G N -0.110 108.755 108.800 0.109 0.000 2.796 405 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.571 405 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.571 405 G C -1.198 173.767 174.900 0.109 0.000 1.370 405 G CA -0.687 44.469 45.100 0.093 0.000 0.856 405 G HN 0.461 nan 8.290 nan 0.000 0.538 406 L N -0.487 120.800 121.223 0.108 0.000 2.299 406 L HA 0.801 5.140 4.340 -0.002 0.000 0.268 406 L C 1.368 178.252 176.870 0.023 0.000 1.012 406 L CA -0.178 54.741 54.840 0.131 0.000 0.816 406 L CB 2.150 44.372 42.059 0.272 0.000 1.355 406 L HN 1.234 nan 8.230 nan 0.000 0.457 407 S N -2.683 113.012 115.700 -0.008 0.000 3.067 407 S HA -0.010 4.459 4.470 -0.002 0.000 0.253 407 S C 0.894 175.346 174.600 -0.246 0.000 0.942 407 S CA -0.852 57.207 58.200 -0.234 0.000 1.197 407 S CB -0.234 62.822 63.200 -0.241 0.000 1.143 407 S HN 0.853 nan 8.310 nan 0.000 0.638 408 W N 1.668 122.895 121.300 -0.122 0.000 2.392 408 W HA 0.217 4.876 4.660 -0.002 0.000 0.279 408 W C 0.982 177.417 176.519 -0.139 0.000 1.225 408 W CA 0.794 58.073 57.345 -0.111 0.000 1.233 408 W CB -0.905 28.515 29.460 -0.067 0.000 1.122 408 W HN 0.487 nan 8.180 nan 0.000 0.561 409 A N 1.256 123.488 122.820 -0.979 0.000 2.415 409 A HA 0.533 4.852 4.320 -0.002 0.000 0.248 409 A C 1.127 178.376 177.584 -0.558 0.000 1.299 409 A CA 0.903 52.374 52.037 -0.943 0.000 0.899 409 A CB -0.973 17.142 19.000 -1.475 0.000 0.997 409 A HN 0.674 nan 8.150 nan 0.000 0.506 410 G N -1.123 107.371 108.800 -0.511 0.000 2.615 410 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.218 410 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.218 410 G C -0.631 173.887 174.900 -0.637 0.000 1.339 410 G CA -0.326 44.451 45.100 -0.539 0.000 0.884 410 G HN 0.444 nan 8.290 nan 0.000 0.559 411 Y N -1.124 119.118 120.300 -0.096 0.000 2.387 411 Y HA 0.599 5.147 4.550 -0.002 0.000 0.336 411 Y C 0.634 176.494 175.900 -0.066 0.000 1.067 411 Y CA -0.839 57.218 58.100 -0.072 0.000 1.114 411 Y CB 2.279 40.728 38.460 -0.017 0.000 1.208 411 Y HN 0.458 nan 8.280 nan 0.000 0.458 412 V N 3.435 123.404 119.914 0.092 0.000 2.340 412 V HA 0.238 4.357 4.120 -0.002 0.000 0.277 412 V C -0.043 176.146 176.094 0.159 0.000 1.017 412 V CA -0.943 61.393 62.300 0.060 0.000 0.820 412 V CB 0.761 32.573 31.823 -0.018 0.000 1.028 412 V HN 0.713 nan 8.190 nan 0.000 0.436 413 E N 1.870 122.189 120.200 0.199 0.000 2.376 413 E HA 0.245 4.594 4.350 -0.002 0.000 0.254 413 E C 1.175 177.943 176.600 0.280 0.000 1.213 413 E CA -0.097 56.483 56.400 0.299 0.000 0.945 413 E CB 1.848 31.676 29.700 0.213 0.000 1.057 413 E HN 0.289 nan 8.360 nan 0.000 0.479 414 V N 1.160 121.282 119.914 0.347 0.000 2.332 414 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 414 V C 2.528 178.683 176.094 0.102 0.000 1.055 414 V CA 2.431 64.941 62.300 0.350 0.000 1.038 414 V CB -0.561 31.557 31.823 0.492 0.000 0.651 414 V HN 0.663 nan 8.190 nan 0.000 0.450 415 Q N 0.341 119.922 119.800 -0.365 0.000 2.050 415 Q HA -0.260 4.079 4.340 -0.002 0.000 0.202 415 Q C 2.483 178.344 176.000 -0.231 0.000 0.980 415 Q CA 2.059 57.299 55.803 -0.940 0.000 0.840 415 Q CB -0.215 27.722 28.738 -1.336 0.000 0.898 415 Q HN 0.573 nan 8.270 nan 0.000 0.424 416 R N -0.207 120.243 120.500 -0.084 0.000 2.091 416 R HA -0.153 4.186 4.340 -0.002 0.000 0.238 416 R C 2.450 178.841 176.300 0.152 0.000 1.136 416 R CA 1.689 57.807 56.100 0.030 0.000 0.959 416 R CB -0.503 29.806 30.300 0.016 0.000 0.856 416 R HN 0.258 nan 8.270 nan 0.000 0.437 417 S N -0.838 114.986 115.700 0.207 0.000 2.399 417 S HA -0.202 4.267 4.470 -0.002 0.000 0.231 417 S C 1.599 176.523 174.600 0.541 0.000 1.022 417 S CA 1.296 59.690 58.200 0.323 0.000 0.983 417 S CB -0.267 63.120 63.200 0.311 0.000 0.803 417 S HN 0.616 nan 8.310 nan 0.000 0.480 418 Y N 1.145 121.636 120.300 0.318 0.000 2.441 418 Y HA 0.323 4.872 4.550 -0.002 0.000 0.288 418 Y C 0.698 176.808 175.900 0.349 0.000 1.118 418 Y CA 0.482 58.725 58.100 0.238 0.000 1.215 418 Y CB -0.053 38.487 38.460 0.133 0.000 1.118 418 Y HN 0.108 nan 8.280 nan 0.000 0.547 419 D N 2.954 123.576 120.400 0.369 0.000 2.662 419 D HA 0.055 4.694 4.640 -0.002 0.000 0.228 419 D C -0.866 175.650 176.300 0.360 0.000 1.093 419 D CA 0.319 54.523 54.000 0.340 0.000 1.075 419 D CB -0.850 40.100 40.800 0.251 0.000 1.122 419 D HN 0.405 nan 8.370 nan 0.000 0.475 420 W N 0.393 121.616 121.300 -0.129 0.000 2.989 420 W HA 0.400 5.059 4.660 -0.001 0.000 0.344 420 W C -1.717 174.602 176.519 -0.332 0.000 1.233 420 W CA -0.954 56.294 57.345 -0.161 0.000 1.187 420 W CB 0.428 29.870 29.460 -0.030 0.000 1.443 420 W HN -0.163 nan 8.180 nan 0.000 0.573 421 D N 1.579 121.949 120.400 -0.050 0.000 2.481 421 D HA 0.439 5.078 4.640 -0.002 0.000 0.246 421 D C -1.789 174.534 176.300 0.038 0.000 1.109 421 D CA -2.393 51.483 54.000 -0.208 0.000 0.845 421 D CB 2.782 43.501 40.800 -0.136 0.000 1.160 421 D HN -0.165 nan 8.370 nan 0.000 0.534 422 P HA -0.091 nan 4.420 nan 0.000 0.218 422 P C 1.013 178.409 177.300 0.160 0.000 1.148 422 P CA 1.207 64.335 63.100 0.047 0.000 0.822 422 P CB 0.317 31.898 31.700 -0.199 0.000 0.784 423 A N -0.304 122.606 122.820 0.150 0.000 1.908 423 A HA -0.041 4.278 4.320 -0.002 0.000 0.218 423 A C 2.061 179.708 177.584 0.106 0.000 1.181 423 A CA 1.978 54.099 52.037 0.139 0.000 0.627 423 A CB -1.474 17.580 19.000 0.091 0.000 0.818 423 A HN 0.322 nan 8.150 nan 0.000 0.445 424 G N -3.199 105.668 108.800 0.111 0.000 4.044 424 G HA2 0.326 4.285 3.960 -0.002 0.000 0.297 424 G HA3 0.326 4.285 3.960 -0.002 0.000 0.297 424 G C 0.618 175.585 174.900 0.111 0.000 1.101 424 G CA 0.351 45.499 45.100 0.081 0.000 0.884 424 G HN 0.378 nan 8.290 nan 0.000 0.538 425 Y N 0.598 120.937 120.300 0.064 0.000 2.176 425 Y HA 0.305 4.854 4.550 -0.002 0.000 0.291 425 Y C 0.860 176.729 175.900 -0.051 0.000 1.122 425 Y CA 0.392 58.532 58.100 0.068 0.000 1.128 425 Y CB 0.195 38.778 38.460 0.204 0.000 1.005 425 Y HN 0.110 nan 8.280 nan 0.000 0.509 426 L N 3.155 124.334 121.223 -0.073 0.000 2.278 426 L HA 0.360 4.699 4.340 -0.002 0.000 0.287 426 L C -2.432 174.327 176.870 -0.184 0.000 1.072 426 L CA -2.125 52.565 54.840 -0.251 0.000 0.819 426 L CB 0.452 42.361 42.059 -0.249 0.000 1.176 426 L HN -0.021 nan 8.230 nan 0.000 0.435 427 P HA 0.136 nan 4.420 nan 0.000 0.261 427 P C 0.720 177.959 177.300 -0.102 0.000 1.183 427 P CA 0.830 63.846 63.100 -0.139 0.000 0.761 427 P CB 0.489 32.103 31.700 -0.144 0.000 0.785 428 G N 2.348 111.106 108.800 -0.070 0.000 2.168 428 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.263 428 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.263 428 G C 0.414 175.287 174.900 -0.044 0.000 0.977 428 G CA 0.069 45.139 45.100 -0.050 0.000 0.659 428 G HN 0.870 nan 8.290 nan 0.000 0.533 429 A N 0.572 123.361 122.820 -0.052 0.000 2.320 429 A HA 0.709 5.028 4.320 -0.002 0.000 0.287 429 A C -1.629 175.946 177.584 -0.014 0.000 1.181 429 A CA -1.171 50.842 52.037 -0.040 0.000 0.831 429 A CB 0.538 19.502 19.000 -0.060 0.000 1.102 429 A HN 0.151 nan 8.150 nan 0.000 0.513 430 P HA 0.187 nan 4.420 nan 0.000 0.263 430 P C 0.897 178.211 177.300 0.023 0.000 1.195 430 P CA 0.469 63.573 63.100 0.007 0.000 0.762 430 P CB 1.049 32.754 31.700 0.008 0.000 0.799 431 A N 4.409 127.248 122.820 0.032 0.000 1.978 431 A HA -0.219 4.100 4.320 -0.002 0.000 0.220 431 A C 1.751 179.382 177.584 0.079 0.000 1.170 431 A CA 1.920 53.993 52.037 0.060 0.000 0.636 431 A CB -0.959 18.072 19.000 0.052 0.000 0.810 431 A HN 0.666 nan 8.150 nan 0.000 0.448 432 D N -0.090 120.342 120.400 0.053 0.000 2.378 432 D HA 0.077 4.716 4.640 -0.002 0.000 0.222 432 D C 1.465 177.803 176.300 0.063 0.000 0.980 432 D CA 1.019 55.053 54.000 0.057 0.000 0.907 432 D CB -0.163 40.657 40.800 0.033 0.000 0.899 432 D HN 0.407 nan 8.370 nan 0.000 0.527 433 A N 0.583 123.432 122.820 0.050 0.000 2.178 433 A HA 0.182 4.501 4.320 -0.002 0.000 0.211 433 A C 1.186 178.788 177.584 0.029 0.000 1.157 433 A CA -0.149 51.908 52.037 0.034 0.000 0.780 433 A CB 0.076 19.085 19.000 0.016 0.000 0.828 433 A HN 0.137 nan 8.150 nan 0.000 0.476 434 V N 2.358 122.304 119.914 0.054 0.000 2.397 434 V HA 0.074 4.193 4.120 -0.002 0.000 0.262 434 V C 1.130 177.246 176.094 0.038 0.000 1.047 434 V CA -0.250 62.054 62.300 0.007 0.000 1.003 434 V CB 0.363 32.190 31.823 0.007 0.000 1.037 434 V HN 0.431 nan 8.190 nan 0.000 0.480 435 R N 3.356 123.836 120.500 -0.033 0.000 2.200 435 R HA 0.296 4.635 4.340 -0.002 0.000 0.208 435 R C 0.966 177.313 176.300 0.078 0.000 1.033 435 R CA 0.834 56.975 56.100 0.068 0.000 1.000 435 R CB 0.134 30.433 30.300 -0.001 0.000 0.906 435 R HN 0.872 nan 8.270 nan 0.000 0.462 436 G N -0.645 108.015 108.800 -0.235 0.000 2.368 436 G HA2 0.220 4.179 3.960 -0.002 0.000 0.269 436 G HA3 0.220 4.179 3.960 -0.002 0.000 0.269 436 G C -1.389 173.402 174.900 -0.183 0.000 1.291 436 G CA -0.225 44.693 45.100 -0.302 0.000 0.903 436 G HN 0.125 nan 8.290 nan 0.000 0.483 437 V N -2.686 117.278 119.914 0.084 0.000 3.141 437 V HA 0.970 5.089 4.120 -0.002 0.000 0.312 437 V C -0.704 175.628 176.094 0.396 0.000 1.157 437 V CA -0.507 61.910 62.300 0.195 0.000 1.041 437 V CB 1.881 33.787 31.823 0.139 0.000 1.071 437 V HN 1.267 nan 8.190 nan 0.000 0.441 438 E N 0.845 121.285 120.200 0.400 0.000 2.343 438 E HA 0.752 5.101 4.350 -0.002 0.000 0.278 438 E C -1.174 175.646 176.600 0.367 0.000 0.910 438 E CA -0.759 55.898 56.400 0.429 0.000 0.757 438 E CB 2.270 32.244 29.700 0.457 0.000 1.218 438 E HN 1.380 nan 8.360 nan 0.000 0.435 439 A N 5.093 128.084 122.820 0.284 0.000 2.394 439 A HA 0.541 4.860 4.320 -0.002 0.000 0.333 439 A C -2.606 174.982 177.584 0.006 0.000 1.397 439 A CA -1.559 50.591 52.037 0.188 0.000 0.884 439 A CB 0.551 19.664 19.000 0.189 0.000 1.147 439 A HN 0.339 nan 8.150 nan 0.000 0.505 440 P HA 0.401 nan 4.420 nan 0.000 0.284 440 P C -0.789 176.180 177.300 -0.552 0.000 1.253 440 P CA -0.418 62.409 63.100 -0.455 0.000 0.800 440 P CB 1.223 32.529 31.700 -0.655 0.000 0.961 441 L N 4.534 125.364 121.223 -0.654 0.000 2.366 441 L HA 0.470 4.809 4.340 -0.002 0.000 0.266 441 L C -1.527 175.002 176.870 -0.569 0.000 1.010 441 L CA -0.863 53.690 54.840 -0.479 0.000 0.879 441 L CB -0.156 41.669 42.059 -0.391 0.000 1.228 441 L HN 0.292 nan 8.230 nan 0.000 0.439 442 W N 2.587 123.737 121.300 -0.249 0.000 2.202 442 W HA 0.462 5.121 4.660 -0.002 0.000 0.332 442 W C 1.180 177.652 176.519 -0.080 0.000 1.263 442 W CA -0.092 57.132 57.345 -0.201 0.000 1.223 442 W CB 1.073 30.416 29.460 -0.196 0.000 1.128 442 W HN 0.620 nan 8.180 nan 0.000 0.573 443 T N -2.084 112.606 114.554 0.227 0.000 3.293 443 T HA 0.168 4.517 4.350 -0.002 0.000 0.276 443 T C 0.763 175.683 174.700 0.367 0.000 1.003 443 T CA -0.348 61.912 62.100 0.267 0.000 0.916 443 T CB -0.065 69.010 68.868 0.346 0.000 1.134 443 T HN 0.306 nan 8.240 nan 0.000 0.530 444 E N 2.130 122.494 120.200 0.274 0.000 2.130 444 E HA -0.116 4.233 4.350 -0.002 0.000 0.196 444 E C 2.120 178.896 176.600 0.295 0.000 0.998 444 E CA 2.035 58.574 56.400 0.232 0.000 0.806 444 E CB -0.135 29.657 29.700 0.152 0.000 0.738 444 E HN 0.790 nan 8.360 nan 0.000 0.459 445 T N -2.647 112.046 114.554 0.231 0.000 3.044 445 T HA 0.286 4.635 4.350 -0.002 0.000 0.260 445 T C 0.247 174.990 174.700 0.070 0.000 1.019 445 T CA -0.320 61.875 62.100 0.159 0.000 0.921 445 T CB 0.011 68.954 68.868 0.126 0.000 1.053 445 T HN -0.108 nan 8.240 nan 0.000 0.533 446 L N 2.058 123.324 121.223 0.071 0.000 2.333 446 L HA 0.589 4.928 4.340 -0.002 0.000 0.280 446 L C 0.749 177.539 176.870 -0.132 0.000 1.004 446 L CA -0.761 54.091 54.840 0.020 0.000 0.820 446 L CB 2.107 44.229 42.059 0.105 0.000 1.247 446 L HN 0.206 nan 8.230 nan 0.000 0.416 447 S N -0.931 114.634 115.700 -0.226 0.000 2.632 447 S HA 0.204 4.673 4.470 -0.002 0.000 0.237 447 S C -0.178 174.362 174.600 -0.101 0.000 1.037 447 S CA -0.362 57.604 58.200 -0.390 0.000 1.009 447 S CB -0.064 62.785 63.200 -0.585 0.000 0.974 447 S HN 0.760 nan 8.310 nan 0.000 0.544 448 D N -0.449 120.047 120.400 0.160 0.000 2.581 448 D HA 0.535 5.174 4.640 -0.002 0.000 0.232 448 D C -2.670 173.814 176.300 0.307 0.000 1.143 448 D CA -1.885 52.253 54.000 0.229 0.000 0.881 448 D CB 1.130 41.974 40.800 0.074 0.000 1.500 448 D HN -0.252 nan 8.370 nan 0.000 0.458 449 P HA -0.151 nan 4.420 nan 0.000 0.217 449 P C 0.431 177.804 177.300 0.121 0.000 1.151 449 P CA 1.139 64.331 63.100 0.154 0.000 0.849 449 P CB 0.142 31.925 31.700 0.138 0.000 0.787 450 D N -1.064 119.402 120.400 0.110 0.000 2.178 450 D HA -0.132 4.507 4.640 -0.002 0.000 0.202 450 D C 2.025 178.408 176.300 0.138 0.000 0.974 450 D CA 1.023 55.085 54.000 0.103 0.000 0.841 450 D CB -0.437 40.403 40.800 0.066 0.000 0.953 450 D HN 0.346 nan 8.370 nan 0.000 0.478 451 Q N -0.002 119.873 119.800 0.125 0.000 2.172 451 Q HA 0.008 4.347 4.340 -0.002 0.000 0.200 451 Q C 2.469 178.573 176.000 0.174 0.000 0.964 451 Q CA 0.473 56.365 55.803 0.148 0.000 0.855 451 Q CB 0.072 28.869 28.738 0.099 0.000 0.918 451 Q HN 0.310 nan 8.270 nan 0.000 0.444 452 L N 0.821 122.106 121.223 0.103 0.000 2.046 452 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 452 L C 1.797 178.795 176.870 0.212 0.000 1.077 452 L CA 0.969 55.836 54.840 0.043 0.000 0.747 452 L CB -0.493 41.482 42.059 -0.141 0.000 0.896 452 L HN 0.207 nan 8.230 nan 0.000 0.432 453 D N -0.655 119.904 120.400 0.265 0.000 2.097 453 D HA -0.238 4.401 4.640 -0.002 0.000 0.195 453 D C 1.949 178.485 176.300 0.394 0.000 0.989 453 D CA 1.320 55.538 54.000 0.363 0.000 0.827 453 D CB -0.255 40.656 40.800 0.186 0.000 0.966 453 D HN 0.288 nan 8.370 nan 0.000 0.456 454 Y N 0.696 121.123 120.300 0.212 0.000 2.224 454 Y HA -0.183 4.366 4.550 -0.001 0.000 0.289 454 Y C 2.058 178.156 175.900 0.331 0.000 1.146 454 Y CA 1.370 59.611 58.100 0.236 0.000 1.182 454 Y CB 0.011 38.569 38.460 0.164 0.000 0.983 454 Y HN -0.130 nan 8.280 nan 0.000 0.524 455 M N -1.082 118.669 119.600 0.252 0.000 2.435 455 M HA 0.139 4.618 4.480 -0.002 0.000 0.265 455 M C 2.277 178.637 176.300 0.100 0.000 1.104 455 M CA 1.066 56.438 55.300 0.120 0.000 1.140 455 M CB -1.315 31.340 32.600 0.091 0.000 1.372 455 M HN 0.386 nan 8.290 nan 0.000 0.456 456 A N -0.176 122.730 122.820 0.143 0.000 1.898 456 A HA 0.092 4.411 4.320 -0.002 0.000 0.214 456 A C 0.604 178.078 177.584 -0.183 0.000 1.183 456 A CA 0.652 52.692 52.037 0.004 0.000 0.622 456 A CB -0.207 18.832 19.000 0.065 0.000 0.824 456 A HN 0.288 nan 8.150 nan 0.000 0.444 457 F N -0.699 119.258 119.950 0.010 0.000 2.422 457 F HA 0.421 4.947 4.527 -0.002 0.000 0.333 457 F C -1.578 174.293 175.800 0.119 0.000 1.095 457 F CA -2.171 55.759 58.000 -0.117 0.000 1.038 457 F CB 1.480 40.147 39.000 -0.554 0.000 1.156 457 F HN -0.024 nan 8.300 nan 0.000 0.483 458 P HA 0.116 nan 4.420 nan 0.000 0.261 458 P C 0.669 178.169 177.300 0.333 0.000 1.352 458 P CA 0.398 63.742 63.100 0.407 0.000 0.891 458 P CB 0.226 32.429 31.700 0.837 0.000 1.383 459 R N -0.511 120.159 120.500 0.283 0.000 2.148 459 R HA -0.006 4.333 4.340 -0.002 0.000 0.223 459 R C 2.181 178.558 176.300 0.128 0.000 1.088 459 R CA 0.452 56.710 56.100 0.264 0.000 0.985 459 R CB -0.856 29.611 30.300 0.279 0.000 0.880 459 R HN 0.137 nan 8.270 nan 0.000 0.451 460 L N 1.874 123.047 121.223 -0.084 0.000 2.013 460 L HA -0.127 4.212 4.340 -0.002 0.000 0.212 460 L C -1.021 175.811 176.870 -0.063 0.000 1.073 460 L CA 2.083 56.845 54.840 -0.130 0.000 0.753 460 L CB -0.838 40.906 42.059 -0.526 0.000 0.890 460 L HN 0.025 nan 8.230 nan 0.000 0.432 461 P HA -0.093 nan 4.420 nan 0.000 0.217 461 P C 1.610 178.913 177.300 0.006 0.000 1.150 461 P CA 1.728 64.565 63.100 -0.439 0.000 0.832 461 P CB -0.389 31.035 31.700 -0.459 0.000 0.787 462 G N -0.253 108.655 108.800 0.180 0.000 2.418 462 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.217 462 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.217 462 G C 1.575 176.590 174.900 0.192 0.000 1.158 462 G CA 0.740 45.973 45.100 0.221 0.000 0.771 462 G HN 0.163 nan 8.290 nan 0.000 0.545 463 V N 1.414 121.449 119.914 0.202 0.000 2.515 463 V HA -0.054 4.065 4.120 -0.002 0.000 0.250 463 V C 3.255 179.392 176.094 0.072 0.000 1.058 463 V CA 1.717 64.134 62.300 0.195 0.000 1.064 463 V CB -0.647 31.370 31.823 0.323 0.000 0.675 463 V HN 0.469 nan 8.190 nan 0.000 0.461 464 A N 0.083 122.870 122.820 -0.055 0.000 1.933 464 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 464 A C 2.269 179.820 177.584 -0.055 0.000 1.175 464 A CA 1.988 53.806 52.037 -0.366 0.000 0.628 464 A CB -0.441 18.285 19.000 -0.456 0.000 0.814 464 A HN 0.631 nan 8.150 nan 0.000 0.444 465 E N -0.013 120.215 120.200 0.048 0.000 2.072 465 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 465 E C 1.868 178.538 176.600 0.116 0.000 0.985 465 E CA 1.034 57.517 56.400 0.138 0.000 0.801 465 E CB -0.255 29.551 29.700 0.177 0.000 0.750 465 E HN 0.611 nan 8.360 nan 0.000 0.452 466 L N -0.044 121.187 121.223 0.014 0.000 2.083 466 L HA -0.103 4.236 4.340 -0.002 0.000 0.209 466 L C 2.537 179.436 176.870 0.049 0.000 1.083 466 L CA 1.223 55.999 54.840 -0.107 0.000 0.752 466 L CB -0.506 41.331 42.059 -0.370 0.000 0.899 466 L HN 0.336 nan 8.230 nan 0.000 0.433 467 G N -1.410 107.453 108.800 0.105 0.000 2.430 467 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.216 467 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.216 467 G C 1.335 176.395 174.900 0.267 0.000 1.146 467 G CA -0.046 45.199 45.100 0.241 0.000 0.793 467 G HN 0.417 nan 8.290 nan 0.000 0.537 468 W N 1.529 122.837 121.300 0.014 0.000 2.678 468 W HA 0.305 4.965 4.660 -0.001 0.000 0.282 468 W C 0.233 176.733 176.519 -0.031 0.000 1.137 468 W CA 0.479 57.812 57.345 -0.021 0.000 1.515 468 W CB -0.305 29.120 29.460 -0.057 0.000 1.101 468 W HN 0.013 nan 8.180 nan 0.000 0.564 469 S N 2.078 117.979 115.700 0.334 0.000 2.584 469 S HA 0.149 4.618 4.470 -0.002 0.000 0.270 469 S C -2.337 172.277 174.600 0.023 0.000 1.346 469 S CA -0.800 57.535 58.200 0.225 0.000 1.018 469 S CB 0.573 63.923 63.200 0.249 0.000 0.899 469 S HN -0.081 nan 8.310 nan 0.000 0.542 470 P HA 0.216 nan 4.420 nan 0.000 0.275 470 P C 0.122 177.416 177.300 -0.010 0.000 1.228 470 P CA -0.226 62.844 63.100 -0.050 0.000 0.786 470 P CB 0.472 32.153 31.700 -0.031 0.000 0.927 471 A N 2.645 125.438 122.820 -0.045 0.000 1.978 471 A HA -0.199 4.120 4.320 -0.002 0.000 0.220 471 A C 2.081 179.683 177.584 0.030 0.000 1.170 471 A CA 2.296 54.317 52.037 -0.027 0.000 0.636 471 A CB -1.684 17.279 19.000 -0.061 0.000 0.810 471 A HN 0.612 nan 8.150 nan 0.000 0.448 472 S N -0.324 115.388 115.700 0.021 0.000 2.447 472 S HA -0.138 4.331 4.470 -0.002 0.000 0.233 472 S C 1.703 176.346 174.600 0.070 0.000 1.006 472 S CA 1.776 59.999 58.200 0.039 0.000 0.957 472 S CB -1.115 62.096 63.200 0.018 0.000 0.773 472 S HN 0.813 nan 8.310 nan 0.000 0.507 473 T N -2.150 112.456 114.554 0.088 0.000 3.065 473 T HA 0.088 4.437 4.350 -0.002 0.000 0.252 473 T C 0.707 175.499 174.700 0.154 0.000 1.099 473 T CA -0.185 61.979 62.100 0.107 0.000 1.063 473 T CB -0.683 68.250 68.868 0.108 0.000 0.948 473 T HN 0.567 nan 8.240 nan 0.000 0.506 474 H N 1.918 121.030 119.070 0.069 0.000 2.975 474 H HA 0.398 4.953 4.556 -0.002 0.000 0.303 474 H C -1.133 174.283 175.328 0.146 0.000 1.023 474 H CA 0.694 56.792 56.048 0.085 0.000 1.473 474 H CB 0.269 29.981 29.762 -0.082 0.000 1.498 474 H HN 0.404 nan 8.280 nan 0.000 0.549 475 D N 5.498 125.903 120.400 0.009 0.000 2.614 475 D HA -0.033 4.606 4.640 -0.002 0.000 0.203 475 D C 0.677 177.115 176.300 0.230 0.000 1.312 475 D CA -0.610 53.484 54.000 0.157 0.000 0.889 475 D CB -0.062 40.815 40.800 0.129 0.000 1.615 475 D HN 0.622 nan 8.370 nan 0.000 0.567 476 W N 4.366 125.782 121.300 0.193 0.000 2.335 476 W HA -0.198 4.461 4.660 -0.002 0.000 0.311 476 W C 0.585 177.162 176.519 0.097 0.000 1.213 476 W CA 1.565 59.039 57.345 0.215 0.000 1.274 476 W CB 0.133 29.735 29.460 0.236 0.000 1.148 476 W HN 0.483 nan 8.180 nan 0.000 0.498 477 D N -0.083 120.234 120.400 -0.138 0.000 2.149 477 D HA -0.190 4.449 4.640 -0.002 0.000 0.198 477 D C 2.169 178.277 176.300 -0.321 0.000 0.990 477 D CA 2.810 56.643 54.000 -0.279 0.000 0.839 477 D CB -0.492 40.285 40.800 -0.039 0.000 0.948 477 D HN 0.326 nan 8.370 nan 0.000 0.460 478 T N -2.228 112.206 114.554 -0.200 0.000 3.035 478 T HA -0.111 4.238 4.350 -0.002 0.000 0.259 478 T C 2.037 176.576 174.700 -0.269 0.000 1.078 478 T CA 0.193 62.180 62.100 -0.188 0.000 1.132 478 T CB -0.558 68.262 68.868 -0.079 0.000 0.900 478 T HN 0.097 nan 8.240 nan 0.000 0.480 479 Y N 3.762 123.809 120.300 -0.421 0.000 2.200 479 Y HA -0.051 4.498 4.550 -0.002 0.000 0.290 479 Y C 2.397 177.883 175.900 -0.689 0.000 1.137 479 Y CA 1.795 59.569 58.100 -0.542 0.000 1.163 479 Y CB -0.308 37.680 38.460 -0.787 0.000 0.988 479 Y HN 0.298 nan 8.280 nan 0.000 0.518 480 K N -0.787 118.960 120.400 -1.088 0.000 2.211 480 K HA -0.115 4.204 4.320 -0.002 0.000 0.204 480 K C 1.700 177.807 176.600 -0.822 0.000 1.047 480 K CA 1.729 57.305 56.287 -1.184 0.000 0.935 480 K CB -0.796 30.839 32.500 -1.443 0.000 0.728 480 K HN 0.296 nan 8.250 nan 0.000 0.452 481 V N 1.688 121.224 119.914 -0.631 0.000 2.379 481 V HA -0.127 3.992 4.120 -0.002 0.000 0.245 481 V C 2.480 178.310 176.094 -0.441 0.000 1.044 481 V CA 1.551 63.583 62.300 -0.445 0.000 1.036 481 V CB -0.485 31.150 31.823 -0.313 0.000 0.664 481 V HN 0.356 nan 8.190 nan 0.000 0.453 482 R N -0.522 119.676 120.500 -0.503 0.000 2.075 482 R HA -0.116 4.223 4.340 -0.002 0.000 0.232 482 R C 2.234 178.203 176.300 -0.551 0.000 1.126 482 R CA 1.341 57.167 56.100 -0.457 0.000 0.963 482 R CB -0.498 29.557 30.300 -0.408 0.000 0.858 482 R HN 0.353 nan 8.270 nan 0.000 0.435 483 L N 0.848 121.589 121.223 -0.802 0.000 2.046 483 L HA -0.066 4.273 4.340 -0.002 0.000 0.208 483 L C 2.256 178.833 176.870 -0.488 0.000 1.077 483 L CA 1.860 56.298 54.840 -0.671 0.000 0.747 483 L CB -0.634 40.948 42.059 -0.795 0.000 0.896 483 L HN 0.115 nan 8.230 nan 0.000 0.432 484 A N -0.436 122.046 122.820 -0.563 0.000 1.978 484 A HA -0.149 4.170 4.320 -0.002 0.000 0.220 484 A C 2.392 179.889 177.584 -0.144 0.000 1.170 484 A CA 1.681 53.476 52.037 -0.404 0.000 0.636 484 A CB -1.128 17.610 19.000 -0.437 0.000 0.810 484 A HN 0.568 nan 8.150 nan 0.000 0.448 485 A N -1.120 121.556 122.820 -0.241 0.000 2.121 485 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 485 A C 1.932 179.394 177.584 -0.202 0.000 1.154 485 A CA 1.393 53.330 52.037 -0.165 0.000 0.679 485 A CB -0.303 18.587 19.000 -0.182 0.000 0.795 485 A HN 0.517 nan 8.150 nan 0.000 0.458 486 Q N -0.422 119.097 119.800 -0.469 0.000 2.311 486 Q HA 0.036 4.375 4.340 -0.002 0.000 0.203 486 Q C 2.283 177.760 176.000 -0.872 0.000 0.954 486 Q CA 1.053 56.307 55.803 -0.915 0.000 0.885 486 Q CB -0.839 26.857 28.738 -1.737 0.000 0.963 486 Q HN 0.647 nan 8.270 nan 0.000 0.471 487 A N 2.854 125.410 122.820 -0.439 0.000 1.881 487 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 487 A C -0.209 177.351 177.584 -0.040 0.000 1.215 487 A CA 2.139 54.060 52.037 -0.194 0.000 0.648 487 A CB -1.806 17.308 19.000 0.190 0.000 0.832 487 A HN 0.325 nan 8.150 nan 0.000 0.455 488 P HA -0.176 nan 4.420 nan 0.000 0.218 488 P C 0.980 178.226 177.300 -0.090 0.000 1.148 488 P CA 1.478 64.551 63.100 -0.045 0.000 0.822 488 P CB -0.274 31.358 31.700 -0.113 0.000 0.784 489 Y N -1.329 118.866 120.300 -0.176 0.000 2.163 489 Y HA -0.120 4.429 4.550 -0.002 0.000 0.288 489 Y C 2.750 178.648 175.900 -0.003 0.000 1.136 489 Y CA 1.107 59.128 58.100 -0.131 0.000 1.147 489 Y CB -1.397 36.924 38.460 -0.232 0.000 0.987 489 Y HN -0.066 nan 8.280 nan 0.000 0.509 490 W N 0.743 122.063 121.300 0.034 0.000 2.358 490 W HA -0.127 4.532 4.660 -0.002 0.000 0.303 490 W C 2.213 178.726 176.519 -0.010 0.000 1.208 490 W CA 1.170 58.459 57.345 -0.094 0.000 1.274 490 W CB -1.191 28.061 29.460 -0.347 0.000 1.138 490 W HN 0.252 nan 8.180 nan 0.000 0.515 491 E N 0.066 120.425 120.200 0.265 0.000 2.077 491 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 491 E C 2.361 179.020 176.600 0.098 0.000 0.989 491 E CA 1.672 58.183 56.400 0.185 0.000 0.800 491 E CB -0.446 29.341 29.700 0.145 0.000 0.746 491 E HN 0.108 nan 8.360 nan 0.000 0.452 492 A N 1.048 123.904 122.820 0.060 0.000 1.969 492 A HA -0.048 4.271 4.320 -0.002 0.000 0.218 492 A C 2.255 179.863 177.584 0.041 0.000 1.169 492 A CA 1.529 53.578 52.037 0.021 0.000 0.635 492 A CB -0.374 18.605 19.000 -0.035 0.000 0.810 492 A HN 0.281 nan 8.150 nan 0.000 0.445 493 A N -1.785 121.082 122.820 0.078 0.000 2.208 493 A HA 0.410 4.729 4.320 -0.002 0.000 0.209 493 A C 1.744 179.355 177.584 0.045 0.000 1.161 493 A CA 1.175 53.251 52.037 0.066 0.000 0.782 493 A CB -0.860 18.199 19.000 0.099 0.000 0.816 493 A HN 1.889 nan 8.150 nan 0.000 0.477 494 G N -0.624 108.210 108.800 0.057 0.000 2.182 494 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.248 494 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.248 494 G C -0.031 174.882 174.900 0.021 0.000 1.042 494 G CA 0.278 45.403 45.100 0.042 0.000 0.775 494 G HN 0.487 nan 8.290 nan 0.000 0.501 495 I N 1.224 121.798 120.570 0.006 0.000 2.291 495 I HA 0.220 4.389 4.170 -0.002 0.000 0.290 495 I C 0.348 176.457 176.117 -0.013 0.000 1.050 495 I CA -0.753 60.463 61.300 -0.141 0.000 1.245 495 I CB 0.904 38.612 38.000 -0.487 0.000 1.405 495 I HN 0.096 nan 8.210 nan 0.000 0.478 496 D N 7.113 127.539 120.400 0.043 0.000 2.399 496 D HA 0.353 4.992 4.640 -0.002 0.000 0.241 496 D C -0.807 175.628 176.300 0.226 0.000 1.133 496 D CA 0.512 54.597 54.000 0.141 0.000 0.890 496 D CB 0.622 41.500 40.800 0.129 0.000 1.201 496 D HN 0.262 nan 8.370 nan 0.000 0.432 497 F N 1.051 121.015 119.950 0.023 0.000 2.693 497 F HA 0.350 4.876 4.527 -0.001 0.000 0.309 497 F C -1.780 174.003 175.800 -0.029 0.000 1.129 497 F CA -1.569 56.409 58.000 -0.036 0.000 0.948 497 F CB 0.478 39.358 39.000 -0.201 0.000 1.315 497 F HN 0.221 nan 8.300 nan 0.000 0.447 498 Y N 3.002 123.104 120.300 -0.329 0.000 2.480 498 Y HA 0.448 4.997 4.550 -0.002 0.000 0.341 498 Y C 0.332 176.049 175.900 -0.305 0.000 1.031 498 Y CA -0.664 57.115 58.100 -0.535 0.000 1.295 498 Y CB 0.745 38.534 38.460 -1.118 0.000 1.162 498 Y HN 0.662 nan 8.280 nan 0.000 0.523 499 R N 4.906 124.914 120.500 -0.819 0.000 3.710 499 R HA 0.077 4.416 4.340 -0.002 0.000 0.201 499 R C 0.396 176.425 176.300 -0.451 0.000 1.641 499 R CA -0.118 55.537 56.100 -0.742 0.000 1.390 499 R CB -0.151 29.718 30.300 -0.719 0.000 1.341 499 R HN 0.662 nan 8.270 nan 0.000 0.728 500 S N 2.563 118.028 115.700 -0.393 0.000 2.558 500 S HA 0.033 4.502 4.470 -0.002 0.000 0.293 500 S C -0.928 173.750 174.600 0.129 0.000 1.292 500 S CA -1.230 56.767 58.200 -0.339 0.000 1.063 500 S CB 0.662 63.939 63.200 0.129 0.000 0.831 500 S HN 0.384 nan 8.310 nan 0.000 0.499 501 P HA -0.054 nan 4.420 nan 0.000 0.233 501 P C 0.494 177.852 177.300 0.097 0.000 1.167 501 P CA 0.796 63.958 63.100 0.104 0.000 0.770 501 P CB 0.062 31.819 31.700 0.094 0.000 0.837 502 Q N -0.454 119.427 119.800 0.135 0.000 2.451 502 Q HA 0.097 4.436 4.340 -0.002 0.000 0.206 502 Q C 0.290 176.379 176.000 0.148 0.000 0.947 502 Q CA 0.390 56.314 55.803 0.202 0.000 0.937 502 Q CB 0.282 29.192 28.738 0.287 0.000 1.025 502 Q HN 0.143 nan 8.270 nan 0.000 0.511 503 V N 3.020 122.851 119.914 -0.137 0.000 2.417 503 V HA 0.203 4.322 4.120 -0.002 0.000 0.291 503 V C -2.138 173.503 176.094 -0.754 0.000 1.024 503 V CA -1.808 60.122 62.300 -0.617 0.000 0.861 503 V CB 1.667 32.726 31.823 -1.274 0.000 0.985 503 V HN 0.024 nan 8.190 nan 0.000 0.436 504 P HA 0.035 nan 4.420 nan 0.000 0.226 504 P C -0.222 176.932 177.300 -0.244 0.000 1.783 504 P CA -0.446 62.476 63.100 -0.296 0.000 0.980 504 P CB -0.336 31.228 31.700 -0.226 0.000 1.967 505 W N 0.936 122.226 121.300 -0.016 0.000 2.560 505 W HA -0.072 4.587 4.660 -0.001 0.000 0.335 505 W C 1.144 177.653 176.519 -0.016 0.000 1.147 505 W CA 0.070 57.417 57.345 0.004 0.000 1.277 505 W CB -0.433 29.076 29.460 0.082 0.000 1.152 505 W HN 0.098 nan 8.180 nan 0.000 0.561 506 T N 0.000 114.696 114.554 0.237 0.000 3.816 506 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 506 T CA 0.000 62.166 62.100 0.110 0.000 1.349 506 T CB 0.000 68.893 68.868 0.041 0.000 0.612 506 T HN 0.000 nan 8.240 nan 0.000 0.658