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 3kzu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRRVVITGLG LVSPLASGVE ETWKRLLAGE SGARRVTEFE VDDLACQIAC DATA SEQUENCE RIPVGDGTNG TFNPDLHMDP KEQRKVDPFI VYAVGAADQA LDDAGWHPEN DATA SEQUENCE DEDQVRTGVL IGSGIGGIEG IVEAGYTLRD KGPRRISPFF IPGRLINLAS DATA SEQUENCE GHVSIKHKLR GPNHSVVTAC ATGTHAIGDA ARLIAFGDAD VMVAGGTESP DATA SEQUENCE VSRISLAGFA ACKALSTERN DDPTAASRPY DEDRDGFVMG EGAGIVVLEE DATA SEQUENCE LEHALARGAK IYAEVIGYGM SGDAFHITAP TESGEGAQRC MVAALKRAGI DATA SEQUENCE VPDEIDYINA HGTSTMADTI ELGAVERVVG EAAAKISMSS TKSSIGHLLG DATA SEQUENCE AAGAAEAVFS TLAIRDNIAP ATLNLDNPAA QTRIDLVPHK PRERKIDVAL DATA SEQUENCE SNSFGFGGTN ASLVLRRYTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 R N 1.137 121.640 120.500 0.004 0.000 2.532 2 R HA 0.746 5.089 4.340 0.005 0.000 0.272 2 R C -0.050 176.248 176.300 -0.004 0.000 1.032 2 R CA -0.889 55.210 56.100 -0.001 0.000 1.089 2 R CB 1.559 31.854 30.300 -0.009 0.000 1.098 2 R HN 0.520 nan 8.270 nan 0.000 0.526 3 R N 0.512 121.010 120.500 -0.003 0.000 2.531 3 R HA 0.356 4.699 4.340 0.005 0.000 0.273 3 R C -0.675 175.603 176.300 -0.035 0.000 1.070 3 R CA -0.449 55.648 56.100 -0.005 0.000 1.112 3 R CB 1.036 31.346 30.300 0.017 0.000 1.049 3 R HN 0.234 nan 8.270 nan 0.000 0.508 4 V N 3.279 123.169 119.914 -0.041 0.000 2.525 4 V HA 0.349 4.472 4.120 0.005 0.000 0.299 4 V C -0.271 175.777 176.094 -0.077 0.000 1.034 4 V CA -0.772 61.485 62.300 -0.071 0.000 0.863 4 V CB 1.679 33.460 31.823 -0.070 0.000 0.999 4 V HN 0.610 nan 8.190 nan 0.000 0.423 5 V N 2.541 122.389 119.914 -0.110 0.000 3.046 5 V HA 0.705 4.828 4.120 0.005 0.000 0.316 5 V C -0.435 175.602 176.094 -0.094 0.000 1.104 5 V CA -1.060 61.175 62.300 -0.109 0.000 1.006 5 V CB 2.294 34.001 31.823 -0.193 0.000 1.058 5 V HN 0.638 nan 8.190 nan 0.000 0.440 6 I N 2.383 122.925 120.570 -0.047 0.000 2.315 6 I HA 0.436 4.609 4.170 0.005 0.000 0.291 6 I C 1.031 177.203 176.117 0.090 0.000 1.006 6 I CA 0.105 61.395 61.300 -0.017 0.000 1.265 6 I CB 1.879 39.861 38.000 -0.030 0.000 1.387 6 I HN 0.979 nan 8.210 nan 0.000 0.475 7 T N 0.599 115.184 114.554 0.051 0.000 3.043 7 T HA 0.404 4.757 4.350 0.005 0.000 0.272 7 T C 0.407 175.208 174.700 0.169 0.000 0.990 7 T CA -0.338 61.812 62.100 0.083 0.000 0.897 7 T CB 0.496 69.329 68.868 -0.058 0.000 1.111 7 T HN 0.679 nan 8.240 nan 0.000 0.529 8 G N 0.885 109.762 108.800 0.129 0.000 2.742 8 G HA2 0.627 4.590 3.960 0.005 0.000 0.296 8 G HA3 0.627 4.590 3.960 0.005 0.000 0.296 8 G C -1.885 172.955 174.900 -0.099 0.000 1.436 8 G CA -0.899 44.255 45.100 0.089 0.000 0.928 8 G HN 0.325 nan 8.290 nan 0.000 0.520 9 L N 0.599 121.733 121.223 -0.148 0.000 2.381 9 L HA 0.898 5.241 4.340 0.005 0.000 0.268 9 L C 0.364 177.160 176.870 -0.123 0.000 0.997 9 L CA -0.928 53.765 54.840 -0.244 0.000 0.818 9 L CB 2.655 44.446 42.059 -0.446 0.000 1.310 9 L HN 0.794 nan 8.230 nan 0.000 0.416 10 G N 1.986 110.711 108.800 -0.125 0.000 2.682 10 G HA2 0.711 4.674 3.960 0.005 0.000 0.300 10 G HA3 0.711 4.674 3.960 0.005 0.000 0.300 10 G C -2.264 172.573 174.900 -0.106 0.000 1.391 10 G CA -0.369 44.685 45.100 -0.076 0.000 0.990 10 G HN 0.309 nan 8.290 nan 0.000 0.501 11 L N 1.742 122.917 121.223 -0.080 0.000 2.543 11 L HA 0.626 4.969 4.340 0.005 0.000 0.265 11 L C -1.244 175.561 176.870 -0.109 0.000 0.945 11 L CA -0.622 54.151 54.840 -0.112 0.000 0.869 11 L CB 2.265 44.264 42.059 -0.099 0.000 1.294 11 L HN 0.400 nan 8.230 nan 0.000 0.405 12 V N 4.060 123.857 119.914 -0.195 0.000 2.334 12 V HA 0.814 4.937 4.120 0.005 0.000 0.281 12 V C 0.002 175.902 176.094 -0.323 0.000 1.016 12 V CA -0.019 62.085 62.300 -0.326 0.000 0.832 12 V CB 1.304 32.769 31.823 -0.598 0.000 0.999 12 V HN 0.899 nan 8.190 nan 0.000 0.439 13 S N 5.056 120.626 115.700 -0.217 0.000 2.667 13 S HA 0.664 5.137 4.470 0.005 0.000 0.292 13 S C -2.515 172.015 174.600 -0.117 0.000 1.126 13 S CA -1.678 56.439 58.200 -0.138 0.000 0.881 13 S CB 2.443 65.647 63.200 0.007 0.000 1.132 13 S HN 0.330 nan 8.310 nan 0.000 0.492 14 P HA 0.149 nan 4.420 nan 0.000 0.230 14 P C 0.954 178.250 177.300 -0.006 0.000 1.158 14 P CA 0.652 63.727 63.100 -0.041 0.000 0.769 14 P CB -0.016 31.674 31.700 -0.016 0.000 0.807 15 L N -2.490 118.745 121.223 0.019 0.000 2.298 15 L HA 0.294 4.637 4.340 0.005 0.000 0.209 15 L C 0.940 177.832 176.870 0.035 0.000 1.084 15 L CA 0.168 55.025 54.840 0.029 0.000 0.816 15 L CB -0.097 41.987 42.059 0.041 0.000 0.967 15 L HN -0.112 nan 8.230 nan 0.000 0.460 16 A N -1.284 121.557 122.820 0.036 0.000 2.590 16 A HA 0.428 4.751 4.320 0.005 0.000 0.294 16 A C -1.023 176.584 177.584 0.038 0.000 1.046 16 A CA -0.434 51.636 52.037 0.055 0.000 0.684 16 A CB 0.992 20.038 19.000 0.076 0.000 1.279 16 A HN -0.184 nan 8.150 nan 0.000 0.415 17 S N 0.173 115.926 115.700 0.089 0.000 2.465 17 S HA 0.643 5.116 4.470 0.005 0.000 0.279 17 S C 0.271 174.946 174.600 0.125 0.000 1.201 17 S CA 0.991 59.260 58.200 0.114 0.000 1.053 17 S CB 0.225 63.623 63.200 0.329 0.000 0.953 17 S HN 2.588 nan 8.310 nan 0.000 0.488 18 G N 3.019 111.874 108.800 0.092 0.000 2.764 18 G HA2 -0.064 3.899 3.960 0.005 0.000 0.678 18 G HA3 -0.064 3.899 3.960 0.005 0.000 0.678 18 G C 0.104 175.059 174.900 0.092 0.000 1.341 18 G CA -0.423 44.737 45.100 0.099 0.000 0.836 18 G HN 0.686 nan 8.290 nan 0.000 0.632 19 V N 1.655 121.615 119.914 0.076 0.000 2.261 19 V HA -0.105 4.018 4.120 0.005 0.000 0.246 19 V C 2.635 178.820 176.094 0.151 0.000 1.047 19 V CA 2.575 64.920 62.300 0.075 0.000 1.015 19 V CB -0.370 31.450 31.823 -0.005 0.000 0.642 19 V HN 0.770 nan 8.190 nan 0.000 0.446 20 E N -0.219 120.066 120.200 0.142 0.000 2.106 20 E HA -0.205 4.148 4.350 0.005 0.000 0.192 20 E C 2.187 178.909 176.600 0.204 0.000 0.984 20 E CA 1.024 57.540 56.400 0.193 0.000 0.806 20 E CB -0.172 29.618 29.700 0.151 0.000 0.750 20 E HN 0.575 nan 8.360 nan 0.000 0.458 21 E N 0.554 120.845 120.200 0.152 0.000 2.072 21 E HA -0.079 4.274 4.350 0.005 0.000 0.190 21 E C 1.951 178.629 176.600 0.131 0.000 0.982 21 E CA 1.310 57.783 56.400 0.122 0.000 0.803 21 E CB -0.287 29.471 29.700 0.098 0.000 0.755 21 E HN 0.090 nan 8.360 nan 0.000 0.453 22 T N 0.273 114.928 114.554 0.169 0.000 2.684 22 T HA -0.175 4.178 4.350 0.005 0.000 0.267 22 T C 1.415 176.249 174.700 0.223 0.000 1.036 22 T CA 1.313 63.531 62.100 0.197 0.000 1.148 22 T CB -0.581 68.452 68.868 0.274 0.000 0.863 22 T HN 0.429 nan 8.240 nan 0.000 0.436 23 W N 2.302 123.635 121.300 0.054 0.000 2.358 23 W HA -0.142 4.522 4.660 0.006 0.000 0.303 23 W C 2.384 178.873 176.519 -0.051 0.000 1.208 23 W CA 1.397 58.733 57.345 -0.015 0.000 1.274 23 W CB -0.165 29.318 29.460 0.038 0.000 1.138 23 W HN 0.224 nan 8.180 nan 0.000 0.515 24 K N 0.694 121.127 120.400 0.056 0.000 2.032 24 K HA -0.227 4.096 4.320 0.005 0.000 0.209 24 K C 2.207 178.732 176.600 -0.125 0.000 1.048 24 K CA 1.863 58.108 56.287 -0.071 0.000 0.927 24 K CB -0.301 32.211 32.500 0.019 0.000 0.712 24 K HN 0.065 nan 8.250 nan 0.000 0.441 25 R N 0.345 120.808 120.500 -0.062 0.000 2.092 25 R HA -0.119 4.224 4.340 0.005 0.000 0.231 25 R C 2.436 178.654 176.300 -0.135 0.000 1.119 25 R CA 1.199 57.256 56.100 -0.072 0.000 0.970 25 R CB -0.447 29.841 30.300 -0.021 0.000 0.864 25 R HN 0.183 nan 8.270 nan 0.000 0.440 26 L N 1.116 122.225 121.223 -0.190 0.000 1.989 26 L HA -0.182 4.161 4.340 0.005 0.000 0.211 26 L C 1.957 178.605 176.870 -0.369 0.000 1.071 26 L CA 1.756 56.413 54.840 -0.306 0.000 0.749 26 L CB -0.305 41.470 42.059 -0.474 0.000 0.890 26 L HN 0.153 nan 8.230 nan 0.000 0.431 27 L N -0.938 119.989 121.223 -0.493 0.000 2.275 27 L HA -0.091 4.252 4.340 0.005 0.000 0.215 27 L C 2.386 179.087 176.870 -0.281 0.000 1.119 27 L CA 0.810 55.362 54.840 -0.481 0.000 0.790 27 L CB -0.724 40.952 42.059 -0.638 0.000 0.919 27 L HN 0.366 nan 8.230 nan 0.000 0.443 28 A N -0.413 122.279 122.820 -0.215 0.000 2.208 28 A HA 0.259 4.582 4.320 0.005 0.000 0.209 28 A C 1.718 179.236 177.584 -0.110 0.000 1.161 28 A CA 0.793 52.747 52.037 -0.137 0.000 0.782 28 A CB -0.326 18.613 19.000 -0.102 0.000 0.816 28 A HN 0.500 nan 8.150 nan 0.000 0.477 29 G N -0.456 108.269 108.800 -0.126 0.000 2.132 29 G HA2 -0.202 3.761 3.960 0.005 0.000 0.228 29 G HA3 -0.202 3.761 3.960 0.005 0.000 0.228 29 G C -0.227 174.634 174.900 -0.064 0.000 1.000 29 G CA 0.186 45.233 45.100 -0.088 0.000 0.693 29 G HN 0.623 nan 8.290 nan 0.000 0.515 30 E N 0.342 120.500 120.200 -0.070 0.000 2.366 30 E HA 0.489 4.842 4.350 0.005 0.000 0.266 30 E C 0.213 176.791 176.600 -0.038 0.000 1.051 30 E CA 0.314 56.687 56.400 -0.045 0.000 0.884 30 E CB 1.327 31.003 29.700 -0.039 0.000 1.006 30 E HN 0.200 nan 8.360 nan 0.000 0.417 31 S N 0.398 116.085 115.700 -0.021 0.000 2.501 31 S HA 0.459 4.932 4.470 0.005 0.000 0.301 31 S C 0.612 175.210 174.600 -0.003 0.000 1.096 31 S CA -0.471 57.722 58.200 -0.011 0.000 1.063 31 S CB 1.438 64.635 63.200 -0.005 0.000 1.042 31 S HN 0.599 nan 8.310 nan 0.000 0.494 32 G N 1.953 110.755 108.800 0.003 0.000 3.042 32 G HA2 0.434 4.397 3.960 0.005 0.000 0.212 32 G HA3 0.434 4.397 3.960 0.005 0.000 0.212 32 G C 0.429 175.333 174.900 0.006 0.000 1.166 32 G CA 0.258 45.362 45.100 0.006 0.000 0.767 32 G HN 1.013 nan 8.290 nan 0.000 0.546 33 A N 0.996 123.820 122.820 0.007 0.000 2.409 33 A HA 0.733 5.056 4.320 0.005 0.000 0.262 33 A C 0.531 178.116 177.584 0.002 0.000 1.113 33 A CA -0.355 51.687 52.037 0.009 0.000 0.790 33 A CB 0.226 19.233 19.000 0.012 0.000 1.046 33 A HN 0.653 nan 8.150 nan 0.000 0.496 34 R N 1.533 122.032 120.500 -0.002 0.000 2.733 34 R HA 0.522 4.865 4.340 0.005 0.000 0.272 34 R C -0.552 175.734 176.300 -0.022 0.000 1.029 34 R CA -1.047 55.046 56.100 -0.011 0.000 0.888 34 R CB 0.910 31.203 30.300 -0.012 0.000 1.251 34 R HN 0.666 nan 8.270 nan 0.000 0.464 35 R N 1.409 121.891 120.500 -0.030 0.000 2.522 35 R HA 0.109 4.452 4.340 0.005 0.000 0.284 35 R C -0.573 175.676 176.300 -0.085 0.000 1.032 35 R CA -0.208 55.863 56.100 -0.049 0.000 1.049 35 R CB 0.687 30.961 30.300 -0.043 0.000 0.956 35 R HN 0.424 nan 8.270 nan 0.000 0.422 36 V N 5.022 124.856 119.914 -0.134 0.000 2.521 36 V HA 0.005 4.128 4.120 0.005 0.000 0.286 36 V C 1.353 177.277 176.094 -0.283 0.000 1.034 36 V CA 0.675 62.819 62.300 -0.260 0.000 1.045 36 V CB 1.140 32.700 31.823 -0.440 0.000 0.974 36 V HN 1.064 nan 8.190 nan 0.000 0.480 37 T N -0.072 114.337 114.554 -0.242 0.000 2.975 37 T HA 0.152 4.505 4.350 0.005 0.000 0.257 37 T C 1.033 175.640 174.700 -0.155 0.000 1.003 37 T CA -0.173 61.829 62.100 -0.163 0.000 0.932 37 T CB 0.192 69.012 68.868 -0.080 0.000 1.087 37 T HN 0.505 nan 8.240 nan 0.000 0.512 38 E N 1.227 121.298 120.200 -0.216 0.000 2.427 38 E HA 0.297 4.650 4.350 0.005 0.000 0.196 38 E C 0.000 176.664 176.600 0.106 0.000 1.028 38 E CA 0.384 56.765 56.400 -0.031 0.000 0.864 38 E CB -0.071 29.674 29.700 0.076 0.000 0.813 38 E HN 0.842 nan 8.360 nan 0.000 0.514 39 F N -2.338 117.641 119.950 0.049 0.000 2.711 39 F HA 0.530 5.060 4.527 0.005 0.000 0.313 39 F C -0.647 175.178 175.800 0.042 0.000 1.141 39 F CA -1.972 56.057 58.000 0.048 0.000 0.941 39 F CB 0.828 39.864 39.000 0.059 0.000 1.349 39 F HN -0.406 nan 8.300 nan 0.000 0.464 40 E N 0.655 121.047 120.200 0.321 0.000 2.417 40 E HA 0.382 4.735 4.350 0.005 0.000 0.261 40 E C 0.169 176.905 176.600 0.226 0.000 1.000 40 E CA 0.444 56.958 56.400 0.189 0.000 0.919 40 E CB 1.037 30.828 29.700 0.151 0.000 0.955 40 E HN 0.904 nan 8.360 nan 0.000 0.455 41 V N 0.958 120.927 119.914 0.091 0.000 3.382 41 V HA 0.227 4.350 4.120 0.005 0.000 0.296 41 V C 1.224 177.352 176.094 0.056 0.000 1.529 41 V CA 0.404 62.757 62.300 0.088 0.000 1.048 41 V CB 0.468 32.299 31.823 0.014 0.000 0.878 41 V HN 0.586 nan 8.190 nan 0.000 0.442 42 D N 3.342 123.768 120.400 0.042 0.000 2.221 42 D HA -0.227 4.416 4.640 0.005 0.000 0.204 42 D C 1.508 177.829 176.300 0.035 0.000 0.982 42 D CA 2.027 56.044 54.000 0.030 0.000 0.857 42 D CB 0.016 40.830 40.800 0.024 0.000 0.934 42 D HN 0.790 nan 8.370 nan 0.000 0.475 43 D N -0.847 119.582 120.400 0.047 0.000 2.340 43 D HA 0.001 4.644 4.640 0.005 0.000 0.217 43 D C 0.327 176.658 176.300 0.051 0.000 1.081 43 D CA -0.139 53.888 54.000 0.044 0.000 0.842 43 D CB -0.431 40.395 40.800 0.044 0.000 0.934 43 D HN 0.257 nan 8.370 nan 0.000 0.511 44 L N 0.390 121.649 121.223 0.061 0.000 2.325 44 L HA 0.533 4.876 4.340 0.005 0.000 0.279 44 L C 1.558 178.457 176.870 0.049 0.000 1.054 44 L CA -0.824 54.056 54.840 0.067 0.000 0.804 44 L CB 1.763 43.883 42.059 0.101 0.000 1.200 44 L HN -0.113 nan 8.230 nan 0.000 0.436 45 A N 1.642 124.488 122.820 0.043 0.000 1.933 45 A HA -0.143 4.180 4.320 0.005 0.000 0.218 45 A C 0.988 178.586 177.584 0.025 0.000 1.175 45 A CA 0.925 52.980 52.037 0.030 0.000 0.628 45 A CB -0.274 18.741 19.000 0.025 0.000 0.814 45 A HN 0.689 nan 8.150 nan 0.000 0.444 46 C N 0.186 119.505 119.300 0.033 0.000 2.298 46 C HA 0.612 5.075 4.460 0.005 0.000 0.323 46 C C 0.698 175.712 174.990 0.041 0.000 1.284 46 C CA -0.534 58.499 59.018 0.024 0.000 1.577 46 C CB 0.170 27.916 27.740 0.010 0.000 2.249 46 C HN 0.618 nan 8.230 nan 0.000 0.497 47 Q N 4.663 124.476 119.800 0.021 0.000 2.179 47 Q HA 0.289 4.632 4.340 0.005 0.000 0.213 47 Q C 0.060 176.051 176.000 -0.015 0.000 0.833 47 Q CA 0.112 55.920 55.803 0.007 0.000 0.990 47 Q CB 0.385 29.122 28.738 -0.003 0.000 1.132 47 Q HN 0.903 nan 8.270 nan 0.000 0.493 48 I N -3.281 117.289 120.570 0.001 0.000 2.846 48 I HA 0.959 5.132 4.170 0.005 0.000 0.307 48 I C -0.933 175.193 176.117 0.015 0.000 1.053 48 I CA -1.317 59.981 61.300 -0.005 0.000 1.050 48 I CB 2.133 40.133 38.000 0.000 0.000 1.239 48 I HN -0.168 nan 8.210 nan 0.000 0.439 49 A N 2.673 125.501 122.820 0.013 0.000 2.601 49 A HA 0.648 4.971 4.320 0.005 0.000 0.291 49 A C -1.595 176.004 177.584 0.024 0.000 1.075 49 A CA -0.558 51.500 52.037 0.034 0.000 0.671 49 A CB 1.296 20.330 19.000 0.058 0.000 1.277 49 A HN 0.833 nan 8.150 nan 0.000 0.417 50 C N 1.937 121.255 119.300 0.030 0.000 2.225 50 C HA 0.621 5.084 4.460 0.005 0.000 0.328 50 C C 0.478 175.471 174.990 0.006 0.000 1.187 50 C CA -0.442 58.586 59.018 0.017 0.000 1.665 50 C CB -1.162 26.591 27.740 0.021 0.000 2.253 50 C HN 0.618 nan 8.230 nan 0.000 0.497 51 R N 2.796 123.297 120.500 0.002 0.000 2.589 51 R HA 0.533 4.876 4.340 0.005 0.000 0.293 51 R C -0.580 175.705 176.300 -0.025 0.000 0.963 51 R CA -0.638 55.461 56.100 -0.002 0.000 0.905 51 R CB 1.736 32.048 30.300 0.021 0.000 1.144 51 R HN 0.637 nan 8.270 nan 0.000 0.459 52 I N 4.687 125.214 120.570 -0.072 0.000 2.683 52 I HA 0.002 4.175 4.170 0.005 0.000 0.286 52 I C -1.612 174.516 176.117 0.017 0.000 1.175 52 I CA -1.224 60.020 61.300 -0.094 0.000 1.429 52 I CB 0.364 38.204 38.000 -0.266 0.000 1.371 52 I HN 0.228 nan 8.210 nan 0.000 0.569 53 P HA 0.146 nan 4.420 nan 0.000 0.280 53 P C -0.616 176.765 177.300 0.135 0.000 1.300 53 P CA -0.116 63.029 63.100 0.075 0.000 0.785 53 P CB 0.782 32.517 31.700 0.059 0.000 0.874 54 V N 3.684 123.681 119.914 0.140 0.000 2.509 54 V HA 0.740 4.863 4.120 0.005 0.000 0.284 54 V C 1.080 177.233 176.094 0.098 0.000 1.047 54 V CA 0.502 62.903 62.300 0.168 0.000 0.952 54 V CB 0.975 32.897 31.823 0.166 0.000 0.988 54 V HN 0.931 nan 8.190 nan 0.000 0.469 55 G N 3.053 111.896 108.800 0.072 0.000 2.604 55 G HA2 0.300 4.263 3.960 0.005 0.000 0.242 55 G HA3 0.300 4.263 3.960 0.005 0.000 0.242 55 G C -0.261 174.641 174.900 0.003 0.000 1.208 55 G CA 0.302 45.423 45.100 0.036 0.000 0.912 55 G HN 0.587 nan 8.290 nan 0.000 0.502 56 D N -0.830 119.572 120.400 0.003 0.000 2.340 56 D HA 0.343 4.986 4.640 0.005 0.000 0.220 56 D C 1.576 177.865 176.300 -0.019 0.000 1.039 56 D CA 1.259 55.250 54.000 -0.016 0.000 0.866 56 D CB 0.300 41.095 40.800 -0.009 0.000 0.913 56 D HN 1.818 nan 8.370 nan 0.000 0.523 57 G N -0.297 108.506 108.800 0.005 0.000 2.231 57 G HA2 -0.217 3.746 3.960 0.005 0.000 0.206 57 G HA3 -0.217 3.746 3.960 0.005 0.000 0.206 57 G C 0.494 175.419 174.900 0.042 0.000 0.996 57 G CA 0.216 45.328 45.100 0.021 0.000 0.645 57 G HN 0.766 nan 8.290 nan 0.000 0.498 58 T N -1.853 112.721 114.554 0.032 0.000 2.902 58 T HA 0.525 4.878 4.350 0.005 0.000 0.280 58 T C 0.659 175.385 174.700 0.044 0.000 0.992 58 T CA 0.666 62.787 62.100 0.035 0.000 1.015 58 T CB 1.572 70.454 68.868 0.023 0.000 1.044 58 T HN 1.363 nan 8.240 nan 0.000 0.520 59 N N -0.220 118.506 118.700 0.042 0.000 2.725 59 N HA -0.188 4.555 4.740 0.005 0.000 0.249 59 N C 0.998 176.541 175.510 0.054 0.000 1.103 59 N CA 2.182 55.258 53.050 0.042 0.000 0.707 59 N CB -1.504 37.004 38.487 0.034 0.000 1.043 59 N HN 1.821 nan 8.380 nan 0.000 0.553 60 G N -2.321 106.520 108.800 0.068 0.000 2.162 60 G HA2 -0.319 3.644 3.960 0.005 0.000 0.260 60 G HA3 -0.319 3.644 3.960 0.005 0.000 0.260 60 G C 0.275 175.237 174.900 0.103 0.000 0.976 60 G CA 1.414 46.565 45.100 0.084 0.000 0.655 60 G HN 1.454 nan 8.290 nan 0.000 0.533 61 T N -1.772 112.843 114.554 0.102 0.000 2.868 61 T HA 0.565 4.918 4.350 0.005 0.000 0.292 61 T C 0.029 174.853 174.700 0.208 0.000 1.028 61 T CA -0.414 61.765 62.100 0.131 0.000 1.059 61 T CB 1.859 70.782 68.868 0.092 0.000 0.991 61 T HN 0.946 nan 8.240 nan 0.000 0.531 62 F N 2.700 122.683 119.950 0.054 0.000 2.391 62 F HA 0.464 4.994 4.527 0.005 0.000 0.359 62 F C -0.064 175.792 175.800 0.095 0.000 1.122 62 F CA -1.604 56.445 58.000 0.081 0.000 1.120 62 F CB 0.640 39.675 39.000 0.059 0.000 1.142 62 F HN 0.649 nan 8.300 nan 0.000 0.483 63 N N 8.811 127.291 118.700 -0.366 0.000 2.621 63 N HA 0.338 5.081 4.740 0.005 0.000 0.237 63 N C -2.001 173.107 175.510 -0.670 0.000 0.997 63 N CA -2.637 50.170 53.050 -0.406 0.000 0.918 63 N CB 1.404 39.779 38.487 -0.188 0.000 1.122 63 N HN 0.279 nan 8.380 nan 0.000 0.510 64 P HA -0.099 nan 4.420 nan 0.000 0.219 64 P C 0.237 177.421 177.300 -0.194 0.000 1.146 64 P CA 0.994 63.768 63.100 -0.543 0.000 0.808 64 P CB 0.516 32.072 31.700 -0.241 0.000 0.779 65 D N 0.082 120.369 120.400 -0.188 0.000 2.221 65 D HA -0.113 4.530 4.640 0.005 0.000 0.204 65 D C 1.982 178.187 176.300 -0.158 0.000 0.982 65 D CA 0.800 54.722 54.000 -0.130 0.000 0.857 65 D CB -0.777 39.958 40.800 -0.109 0.000 0.934 65 D HN 0.275 nan 8.370 nan 0.000 0.475 66 L N -0.114 120.956 121.223 -0.256 0.000 2.376 66 L HA -0.092 4.251 4.340 0.005 0.000 0.219 66 L C 1.828 178.392 176.870 -0.509 0.000 1.133 66 L CA 0.868 55.477 54.840 -0.385 0.000 0.816 66 L CB -0.183 41.585 42.059 -0.486 0.000 0.933 66 L HN 0.210 nan 8.230 nan 0.000 0.449 67 H N -2.123 116.924 119.070 -0.037 0.000 2.927 67 H HA 0.384 4.943 4.556 0.005 0.000 0.255 67 H C 0.396 175.724 175.328 0.000 0.000 0.974 67 H CA 0.235 56.294 56.048 0.017 0.000 1.199 67 H CB 1.116 30.929 29.762 0.086 0.000 1.447 67 H HN 0.217 nan 8.280 nan 0.000 0.467 68 M N 1.349 120.989 119.600 0.067 0.000 2.322 68 M HA 0.171 4.654 4.480 0.005 0.000 0.285 68 M C -1.355 174.930 176.300 -0.025 0.000 1.119 68 M CA -0.783 54.529 55.300 0.019 0.000 0.953 68 M CB 3.202 35.811 32.600 0.015 0.000 1.701 68 M HN -0.148 nan 8.290 nan 0.000 0.479 69 D N 3.477 123.856 120.400 -0.035 0.000 2.449 69 D HA 0.065 4.708 4.640 0.005 0.000 0.236 69 D C -1.657 174.613 176.300 -0.051 0.000 1.149 69 D CA -0.976 52.997 54.000 -0.046 0.000 0.878 69 D CB 0.667 41.440 40.800 -0.045 0.000 1.198 69 D HN 0.267 nan 8.370 nan 0.000 0.446 70 P HA -0.149 nan 4.420 nan 0.000 0.218 70 P C 1.282 178.549 177.300 -0.055 0.000 1.148 70 P CA 2.157 65.229 63.100 -0.047 0.000 0.822 70 P CB 0.185 31.862 31.700 -0.038 0.000 0.784 71 K N 0.452 120.817 120.400 -0.058 0.000 2.103 71 K HA -0.194 4.129 4.320 0.005 0.000 0.207 71 K C 1.928 178.455 176.600 -0.121 0.000 1.048 71 K CA 1.514 57.756 56.287 -0.075 0.000 0.930 71 K CB -1.427 31.034 32.500 -0.065 0.000 0.716 71 K HN 0.191 nan 8.250 nan 0.000 0.444 72 E N 0.417 120.549 120.200 -0.112 0.000 2.158 72 E HA -0.115 4.238 4.350 0.005 0.000 0.191 72 E C 2.248 178.766 176.600 -0.135 0.000 0.982 72 E CA 0.969 57.288 56.400 -0.135 0.000 0.823 72 E CB -0.054 29.600 29.700 -0.076 0.000 0.766 72 E HN 0.768 nan 8.360 nan 0.000 0.468 73 Q N 0.395 120.134 119.800 -0.103 0.000 2.124 73 Q HA -0.073 4.270 4.340 0.005 0.000 0.202 73 Q C 2.103 178.043 176.000 -0.100 0.000 0.977 73 Q CA 0.991 56.733 55.803 -0.101 0.000 0.850 73 Q CB -0.155 28.546 28.738 -0.061 0.000 0.901 73 Q HN 0.146 nan 8.270 nan 0.000 0.429 74 R N 0.625 121.073 120.500 -0.087 0.000 2.237 74 R HA -0.062 4.281 4.340 0.005 0.000 0.219 74 R C 1.491 177.748 176.300 -0.071 0.000 1.080 74 R CA 0.793 56.856 56.100 -0.062 0.000 0.995 74 R CB 0.065 30.338 30.300 -0.043 0.000 0.875 74 R HN 0.154 nan 8.270 nan 0.000 0.462 75 K N 0.343 120.654 120.400 -0.148 0.000 2.426 75 K HA 0.049 4.372 4.320 0.005 0.000 0.193 75 K C 0.435 176.998 176.600 -0.062 0.000 1.028 75 K CA 0.256 56.443 56.287 -0.167 0.000 1.047 75 K CB 0.733 32.919 32.500 -0.523 0.000 0.821 75 K HN 0.017 nan 8.250 nan 0.000 0.513 76 V N -2.268 117.580 119.914 -0.110 0.000 3.040 76 V HA 0.417 4.540 4.120 0.005 0.000 0.312 76 V C -0.895 175.106 176.094 -0.155 0.000 1.115 76 V CA -1.373 60.829 62.300 -0.163 0.000 0.998 76 V CB 2.013 33.620 31.823 -0.359 0.000 1.042 76 V HN -0.190 nan 8.190 nan 0.000 0.433 77 D N 2.470 122.772 120.400 -0.162 0.000 2.344 77 D HA 0.418 5.061 4.640 0.005 0.000 0.244 77 D C -1.787 174.344 176.300 -0.282 0.000 1.134 77 D CA -1.474 52.475 54.000 -0.085 0.000 0.930 77 D CB 1.632 42.546 40.800 0.190 0.000 1.175 77 D HN 0.424 nan 8.370 nan 0.000 0.437 78 P HA -0.109 nan 4.420 nan 0.000 0.218 78 P C 1.189 178.005 177.300 -0.807 0.000 1.148 78 P CA 0.907 63.694 63.100 -0.522 0.000 0.822 78 P CB -0.087 31.358 31.700 -0.426 0.000 0.784 79 F N -1.200 118.486 119.950 -0.440 0.000 2.202 79 F HA -0.162 4.367 4.527 0.005 0.000 0.301 79 F C 1.855 177.533 175.800 -0.204 0.000 1.082 79 F CA 1.158 59.003 58.000 -0.258 0.000 1.313 79 F CB -1.633 37.316 39.000 -0.084 0.000 1.024 79 F HN -0.159 nan 8.300 nan 0.000 0.495 80 I N 0.536 120.466 120.570 -1.066 0.000 2.202 80 I HA -0.219 3.954 4.170 0.005 0.000 0.242 80 I C 2.419 178.290 176.117 -0.409 0.000 1.091 80 I CA 1.084 61.925 61.300 -0.765 0.000 1.368 80 I CB -0.526 36.913 38.000 -0.934 0.000 1.058 80 I HN 0.096 nan 8.210 nan 0.000 0.410 81 V N 0.386 120.067 119.914 -0.389 0.000 2.332 81 V HA -0.306 3.817 4.120 0.005 0.000 0.248 81 V C 2.357 178.491 176.094 0.067 0.000 1.055 81 V CA 1.866 64.086 62.300 -0.135 0.000 1.038 81 V CB -0.975 30.802 31.823 -0.077 0.000 0.651 81 V HN 0.287 nan 8.190 nan 0.000 0.450 82 Y N 0.938 121.211 120.300 -0.045 0.000 2.181 82 Y HA -0.117 4.436 4.550 0.005 0.000 0.288 82 Y C 2.610 178.437 175.900 -0.122 0.000 1.146 82 Y CA 0.693 58.702 58.100 -0.152 0.000 1.164 82 Y CB -1.564 36.795 38.460 -0.168 0.000 0.982 82 Y HN 0.210 nan 8.280 nan 0.000 0.515 83 A N -0.229 122.634 122.820 0.071 0.000 1.902 83 A HA -0.119 4.204 4.320 0.005 0.000 0.217 83 A C 2.516 180.117 177.584 0.028 0.000 1.181 83 A CA 1.937 53.996 52.037 0.037 0.000 0.623 83 A CB -1.154 17.871 19.000 0.041 0.000 0.818 83 A HN 0.242 nan 8.150 nan 0.000 0.443 84 V N -0.074 119.855 119.914 0.025 0.000 2.358 84 V HA -0.165 3.958 4.120 0.005 0.000 0.246 84 V C 2.829 178.929 176.094 0.009 0.000 1.047 84 V CA 1.884 64.226 62.300 0.069 0.000 1.035 84 V CB -1.498 30.374 31.823 0.082 0.000 0.658 84 V HN 0.608 nan 8.190 nan 0.000 0.452 85 G N -0.174 108.540 108.800 -0.142 0.000 2.459 85 G HA2 -0.261 3.702 3.960 0.005 0.000 0.217 85 G HA3 -0.261 3.702 3.960 0.005 0.000 0.217 85 G C 1.756 176.510 174.900 -0.244 0.000 1.183 85 G CA 1.179 45.918 45.100 -0.601 0.000 0.776 85 G HN 0.618 nan 8.290 nan 0.000 0.552 86 A N 0.857 123.612 122.820 -0.109 0.000 1.969 86 A HA 0.367 4.690 4.320 0.005 0.000 0.218 86 A C 2.779 180.352 177.584 -0.019 0.000 1.169 86 A CA 2.076 54.075 52.037 -0.064 0.000 0.635 86 A CB -0.632 18.321 19.000 -0.078 0.000 0.810 86 A HN 0.773 nan 8.150 nan 0.000 0.445 87 A N 0.189 123.015 122.820 0.010 0.000 1.873 87 A HA -0.154 4.169 4.320 0.005 0.000 0.215 87 A C 1.770 179.383 177.584 0.047 0.000 1.186 87 A CA 1.799 53.855 52.037 0.031 0.000 0.616 87 A CB -0.606 18.442 19.000 0.081 0.000 0.823 87 A HN 0.422 nan 8.150 nan 0.000 0.442 88 D N -0.202 120.292 120.400 0.157 0.000 2.116 88 D HA -0.201 4.442 4.640 0.005 0.000 0.193 88 D C 2.194 178.601 176.300 0.178 0.000 0.998 88 D CA 1.789 55.943 54.000 0.257 0.000 0.836 88 D CB -0.453 40.607 40.800 0.432 0.000 0.951 88 D HN 0.644 nan 8.370 nan 0.000 0.449 89 Q N 0.049 119.935 119.800 0.144 0.000 2.050 89 Q HA -0.079 4.264 4.340 0.005 0.000 0.202 89 Q C 2.237 178.277 176.000 0.067 0.000 0.980 89 Q CA 1.514 57.389 55.803 0.119 0.000 0.840 89 Q CB -0.138 28.652 28.738 0.087 0.000 0.898 89 Q HN 0.253 nan 8.270 nan 0.000 0.424 90 A N 0.777 123.609 122.820 0.020 0.000 1.898 90 A HA -0.133 4.190 4.320 0.005 0.000 0.216 90 A C 2.075 179.650 177.584 -0.016 0.000 1.181 90 A CA 1.030 53.059 52.037 -0.013 0.000 0.620 90 A CB -0.650 18.321 19.000 -0.047 0.000 0.819 90 A HN 0.276 nan 8.150 nan 0.000 0.442 91 L N -0.534 120.656 121.223 -0.055 0.000 2.083 91 L HA -0.186 4.157 4.340 0.005 0.000 0.209 91 L C 2.052 178.840 176.870 -0.137 0.000 1.083 91 L CA 1.305 56.057 54.840 -0.147 0.000 0.752 91 L CB -0.585 41.275 42.059 -0.332 0.000 0.899 91 L HN 0.283 nan 8.230 nan 0.000 0.433 92 D N -0.187 120.251 120.400 0.063 0.000 2.117 92 D HA -0.208 4.435 4.640 0.005 0.000 0.197 92 D C 1.792 178.157 176.300 0.109 0.000 0.987 92 D CA 1.278 55.382 54.000 0.174 0.000 0.829 92 D CB -0.125 40.794 40.800 0.199 0.000 0.961 92 D HN 0.244 nan 8.370 nan 0.000 0.460 93 D N 0.040 120.492 120.400 0.087 0.000 2.117 93 D HA -0.064 4.579 4.640 0.005 0.000 0.197 93 D C 1.730 178.084 176.300 0.090 0.000 0.987 93 D CA 1.382 55.442 54.000 0.100 0.000 0.829 93 D CB -0.105 40.762 40.800 0.113 0.000 0.961 93 D HN 0.097 nan 8.370 nan 0.000 0.460 94 A N -0.586 122.272 122.820 0.063 0.000 2.167 94 A HA 0.337 4.660 4.320 0.005 0.000 0.214 94 A C 1.774 179.407 177.584 0.083 0.000 1.151 94 A CA 1.106 53.176 52.037 0.056 0.000 0.735 94 A CB -0.722 18.296 19.000 0.029 0.000 0.802 94 A HN 0.462 nan 8.150 nan 0.000 0.467 95 G N -2.070 106.769 108.800 0.065 0.000 2.323 95 G HA2 -0.270 3.693 3.960 0.005 0.000 0.292 95 G HA3 -0.270 3.693 3.960 0.005 0.000 0.292 95 G C -0.167 174.812 174.900 0.130 0.000 1.040 95 G CA 0.385 45.541 45.100 0.094 0.000 0.942 95 G HN 0.791 nan 8.290 nan 0.000 0.506 96 W N 0.517 121.608 121.300 -0.349 0.000 2.463 96 W HA 0.613 5.277 4.660 0.006 0.000 0.316 96 W C -0.876 175.309 176.519 -0.557 0.000 1.004 96 W CA -0.833 56.329 57.345 -0.306 0.000 1.309 96 W CB 1.024 30.375 29.460 -0.183 0.000 1.288 96 W HN 0.335 nan 8.180 nan 0.000 0.423 97 H N 4.714 123.524 119.070 -0.433 0.000 2.761 97 H HA 0.236 4.795 4.556 0.005 0.000 0.263 97 H C -2.244 172.788 175.328 -0.494 0.000 1.292 97 H CA -1.547 54.302 56.048 -0.332 0.000 1.540 97 H CB 1.132 30.824 29.762 -0.116 0.000 1.569 97 H HN 0.032 nan 8.280 nan 0.000 0.510 98 P HA -0.050 nan 4.420 nan 0.000 0.260 98 P C 0.465 177.635 177.300 -0.217 0.000 1.185 98 P CA 0.360 63.158 63.100 -0.503 0.000 0.763 98 P CB 1.200 32.726 31.700 -0.289 0.000 0.776 99 E N 1.570 121.653 120.200 -0.194 0.000 2.367 99 E HA 0.027 4.380 4.350 0.005 0.000 0.204 99 E C 0.560 177.122 176.600 -0.064 0.000 0.840 99 E CA 0.551 56.892 56.400 -0.098 0.000 1.051 99 E CB -0.133 29.517 29.700 -0.083 0.000 1.051 99 E HN 0.568 nan 8.360 nan 0.000 0.509 100 N N 0.588 119.250 118.700 -0.063 0.000 2.458 100 N HA 0.000 4.743 4.740 0.005 0.000 0.271 100 N C 0.537 176.043 175.510 -0.006 0.000 1.210 100 N CA -0.171 52.865 53.050 -0.024 0.000 0.978 100 N CB 0.762 39.243 38.487 -0.009 0.000 1.206 100 N HN -0.316 nan 8.380 nan 0.000 0.536 101 D N -0.807 119.599 120.400 0.009 0.000 2.097 101 D HA -0.227 4.416 4.640 0.005 0.000 0.195 101 D C 1.435 177.759 176.300 0.041 0.000 0.989 101 D CA 1.396 55.409 54.000 0.020 0.000 0.827 101 D CB 0.023 40.834 40.800 0.019 0.000 0.966 101 D HN 0.769 nan 8.370 nan 0.000 0.456 102 E N 0.450 120.682 120.200 0.054 0.000 2.058 102 E HA -0.196 4.157 4.350 0.005 0.000 0.194 102 E C 1.494 178.172 176.600 0.131 0.000 0.997 102 E CA 1.816 58.267 56.400 0.085 0.000 0.801 102 E CB -0.295 29.459 29.700 0.089 0.000 0.746 102 E HN 0.261 nan 8.360 nan 0.000 0.450 103 D N -0.031 120.451 120.400 0.138 0.000 2.144 103 D HA -0.139 4.504 4.640 0.005 0.000 0.200 103 D C 1.984 178.389 176.300 0.175 0.000 0.978 103 D CA 1.007 55.143 54.000 0.226 0.000 0.833 103 D CB -0.221 40.596 40.800 0.028 0.000 0.961 103 D HN 0.404 nan 8.370 nan 0.000 0.470 104 Q N 0.151 119.993 119.800 0.071 0.000 2.046 104 Q HA -0.088 4.255 4.340 0.005 0.000 0.200 104 Q C 2.407 178.458 176.000 0.084 0.000 0.975 104 Q CA 1.368 57.209 55.803 0.063 0.000 0.836 104 Q CB -0.005 28.749 28.738 0.026 0.000 0.896 104 Q HN 0.331 nan 8.270 nan 0.000 0.428 105 V N -1.489 118.469 119.914 0.074 0.000 2.970 105 V HA -0.006 4.117 4.120 0.005 0.000 0.260 105 V C 1.440 177.575 176.094 0.069 0.000 1.100 105 V CA 1.051 63.388 62.300 0.062 0.000 1.122 105 V CB -0.184 31.667 31.823 0.046 0.000 0.721 105 V HN 0.175 nan 8.190 nan 0.000 0.483 106 R N 0.591 121.149 120.500 0.098 0.000 2.334 106 R HA 0.307 4.650 4.340 0.005 0.000 0.216 106 R C 0.210 176.548 176.300 0.064 0.000 0.905 106 R CA 0.213 56.358 56.100 0.075 0.000 1.064 106 R CB -0.003 30.349 30.300 0.086 0.000 1.046 106 R HN 0.548 nan 8.270 nan 0.000 0.508 107 T N 0.332 114.961 114.554 0.124 0.000 2.786 107 T HA 0.623 4.976 4.350 0.005 0.000 0.283 107 T C 0.224 174.982 174.700 0.095 0.000 0.992 107 T CA -0.514 61.667 62.100 0.136 0.000 0.954 107 T CB 2.250 71.315 68.868 0.329 0.000 0.934 107 T HN 0.227 nan 8.240 nan 0.000 0.440 108 G N 1.246 110.080 108.800 0.056 0.000 3.175 108 G HA2 0.773 4.736 3.960 0.005 0.000 0.255 108 G HA3 0.773 4.736 3.960 0.005 0.000 0.255 108 G C -1.355 173.577 174.900 0.054 0.000 1.352 108 G CA -0.768 44.366 45.100 0.056 0.000 1.037 108 G HN 0.681 nan 8.290 nan 0.000 0.556 109 V N -0.118 119.832 119.914 0.059 0.000 2.733 109 V HA 0.597 4.720 4.120 0.005 0.000 0.306 109 V C -0.898 175.232 176.094 0.061 0.000 1.084 109 V CA -0.527 61.807 62.300 0.057 0.000 0.905 109 V CB 1.802 33.671 31.823 0.076 0.000 1.010 109 V HN 0.689 nan 8.190 nan 0.000 0.424 110 L N 5.854 127.095 121.223 0.031 0.000 2.573 110 L HA 0.648 4.991 4.340 0.005 0.000 0.260 110 L C -1.597 175.269 176.870 -0.006 0.000 0.997 110 L CA -0.062 54.787 54.840 0.015 0.000 0.890 110 L CB 0.866 42.906 42.059 -0.032 0.000 1.179 110 L HN 0.638 nan 8.230 nan 0.000 0.439 111 I N 3.677 124.261 120.570 0.023 0.000 2.436 111 I HA 0.547 4.720 4.170 0.005 0.000 0.289 111 I C 0.572 176.711 176.117 0.036 0.000 1.010 111 I CA -0.503 60.813 61.300 0.026 0.000 1.098 111 I CB 2.010 40.044 38.000 0.056 0.000 1.266 111 I HN 0.554 nan 8.210 nan 0.000 0.434 112 G N 3.024 111.832 108.800 0.014 0.000 2.491 112 G HA2 0.662 4.625 3.960 0.005 0.000 0.327 112 G HA3 0.662 4.625 3.960 0.005 0.000 0.327 112 G C -1.175 173.732 174.900 0.012 0.000 1.189 112 G CA -0.392 44.713 45.100 0.009 0.000 0.956 112 G HN 0.485 nan 8.290 nan 0.000 0.491 113 S N -1.943 113.739 115.700 -0.030 0.000 2.556 113 S HA 0.606 5.079 4.470 0.005 0.000 0.271 113 S C 0.996 175.531 174.600 -0.108 0.000 1.135 113 S CA 0.260 58.404 58.200 -0.093 0.000 0.858 113 S CB 1.478 64.538 63.200 -0.233 0.000 1.114 113 S HN 1.000 nan 8.310 nan 0.000 0.468 114 G N 1.825 110.559 108.800 -0.110 0.000 2.408 114 G HA2 0.105 4.068 3.960 0.005 0.000 0.213 114 G HA3 0.105 4.068 3.960 0.005 0.000 0.213 114 G C 1.108 175.954 174.900 -0.089 0.000 1.177 114 G CA 0.924 45.977 45.100 -0.079 0.000 0.802 114 G HN 0.915 nan 8.290 nan 0.000 0.533 115 I N -3.174 117.316 120.570 -0.133 0.000 4.323 115 I HA 0.454 4.627 4.170 0.005 0.000 0.328 115 I C 1.381 177.344 176.117 -0.255 0.000 1.310 115 I CA 0.599 61.824 61.300 -0.125 0.000 1.186 115 I CB 0.372 38.361 38.000 -0.019 0.000 1.130 115 I HN 0.349 nan 8.210 nan 0.000 0.411 116 G N 2.184 110.676 108.800 -0.513 0.000 2.583 116 G HA2 -0.341 3.622 3.960 0.005 0.000 0.292 116 G HA3 -0.341 3.622 3.960 0.005 0.000 0.292 116 G C 0.727 175.218 174.900 -0.681 0.000 1.203 116 G CA 0.113 44.583 45.100 -1.049 0.000 0.987 116 G HN 0.825 nan 8.290 nan 0.000 0.554 117 G N -0.041 108.602 108.800 -0.262 0.000 3.562 117 G HA2 0.446 4.409 3.960 0.005 0.000 0.279 117 G HA3 0.446 4.409 3.960 0.005 0.000 0.279 117 G C 1.355 176.287 174.900 0.053 0.000 1.314 117 G CA 0.776 45.938 45.100 0.105 0.000 1.189 117 G HN 1.021 nan 8.290 nan 0.000 0.562 118 I N -0.614 119.951 120.570 -0.009 0.000 2.194 118 I HA -0.231 3.942 4.170 0.005 0.000 0.246 118 I C 2.423 178.545 176.117 0.008 0.000 1.093 118 I CA 1.917 63.217 61.300 -0.001 0.000 1.355 118 I CB 0.146 38.141 38.000 -0.009 0.000 1.046 118 I HN 0.467 nan 8.210 nan 0.000 0.413 119 E N 0.341 120.553 120.200 0.021 0.000 2.028 119 E HA -0.194 4.159 4.350 0.005 0.000 0.191 119 E C 2.160 178.769 176.600 0.015 0.000 0.988 119 E CA 1.337 57.737 56.400 0.000 0.000 0.799 119 E CB -0.410 29.298 29.700 0.014 0.000 0.755 119 E HN 0.604 nan 8.360 nan 0.000 0.447 120 G N 0.914 109.761 108.800 0.078 0.000 2.443 120 G HA2 -0.200 3.763 3.960 0.005 0.000 0.219 120 G HA3 -0.200 3.763 3.960 0.005 0.000 0.219 120 G C 1.558 176.558 174.900 0.167 0.000 1.131 120 G CA 0.690 45.863 45.100 0.123 0.000 0.775 120 G HN 0.246 nan 8.290 nan 0.000 0.547 121 I N 0.339 121.019 120.570 0.184 0.000 2.179 121 I HA -0.158 4.015 4.170 0.005 0.000 0.242 121 I C 2.747 178.842 176.117 -0.037 0.000 1.088 121 I CA 0.528 61.961 61.300 0.222 0.000 1.357 121 I CB -0.250 37.850 38.000 0.168 0.000 1.051 121 I HN 0.017 nan 8.210 nan 0.000 0.409 122 V N 0.595 120.430 119.914 -0.132 0.000 2.343 122 V HA -0.244 3.879 4.120 0.005 0.000 0.247 122 V C 2.520 178.265 176.094 -0.582 0.000 1.051 122 V CA 1.726 63.801 62.300 -0.374 0.000 1.036 122 V CB -0.631 31.000 31.823 -0.320 0.000 0.654 122 V HN 0.401 nan 8.190 nan 0.000 0.451 123 E N 0.429 120.462 120.200 -0.279 0.000 2.077 123 E HA -0.188 4.165 4.350 0.005 0.000 0.193 123 E C 2.367 178.865 176.600 -0.171 0.000 0.989 123 E CA 1.577 57.892 56.400 -0.141 0.000 0.800 123 E CB -0.562 29.136 29.700 -0.005 0.000 0.746 123 E HN 0.579 nan 8.360 nan 0.000 0.452 124 A N 1.127 123.792 122.820 -0.259 0.000 1.969 124 A HA -0.053 4.270 4.320 0.005 0.000 0.218 124 A C 2.475 179.829 177.584 -0.384 0.000 1.169 124 A CA 1.752 53.514 52.037 -0.460 0.000 0.635 124 A CB -0.995 17.305 19.000 -1.168 0.000 0.810 124 A HN 0.330 nan 8.150 nan 0.000 0.445 125 G N -1.142 107.453 108.800 -0.343 0.000 2.440 125 G HA2 -0.238 3.725 3.960 0.005 0.000 0.218 125 G HA3 -0.238 3.725 3.960 0.005 0.000 0.218 125 G C 1.420 176.248 174.900 -0.120 0.000 1.154 125 G CA 1.296 46.246 45.100 -0.249 0.000 0.767 125 G HN 0.512 nan 8.290 nan 0.000 0.552 126 Y N 1.346 121.599 120.300 -0.079 0.000 2.200 126 Y HA -0.055 4.499 4.550 0.005 0.000 0.290 126 Y C 3.283 179.144 175.900 -0.066 0.000 1.137 126 Y CA 1.118 59.183 58.100 -0.058 0.000 1.163 126 Y CB -1.220 37.214 38.460 -0.043 0.000 0.988 126 Y HN 0.112 nan 8.280 nan 0.000 0.518 127 T N 0.883 115.474 114.554 0.062 0.000 2.684 127 T HA -0.202 4.151 4.350 0.005 0.000 0.267 127 T C 2.061 176.745 174.700 -0.026 0.000 1.036 127 T CA 1.469 63.568 62.100 -0.002 0.000 1.148 127 T CB -0.758 68.077 68.868 -0.055 0.000 0.863 127 T HN 0.194 nan 8.240 nan 0.000 0.436 128 L N 1.259 122.442 121.223 -0.068 0.000 1.989 128 L HA -0.057 4.286 4.340 0.005 0.000 0.211 128 L C 2.501 179.361 176.870 -0.017 0.000 1.071 128 L CA 1.898 56.702 54.840 -0.060 0.000 0.749 128 L CB -0.496 41.508 42.059 -0.092 0.000 0.890 128 L HN 0.072 nan 8.230 nan 0.000 0.431 129 R N -1.055 119.451 120.500 0.010 0.000 2.090 129 R HA -0.121 4.222 4.340 0.005 0.000 0.228 129 R C 1.710 178.022 176.300 0.020 0.000 1.110 129 R CA 1.661 57.776 56.100 0.025 0.000 0.973 129 R CB -0.136 30.198 30.300 0.057 0.000 0.869 129 R HN 0.441 nan 8.270 nan 0.000 0.440 130 D N -0.274 120.141 120.400 0.026 0.000 2.183 130 D HA -0.036 4.607 4.640 0.005 0.000 0.205 130 D C 1.198 177.500 176.300 0.004 0.000 0.962 130 D CA 1.171 55.178 54.000 0.012 0.000 0.849 130 D CB 0.287 41.094 40.800 0.012 0.000 0.978 130 D HN 0.257 nan 8.370 nan 0.000 0.488 131 K N -0.745 119.656 120.400 0.002 0.000 2.474 131 K HA 0.407 4.730 4.320 0.005 0.000 0.204 131 K C 0.738 177.334 176.600 -0.006 0.000 1.220 131 K CA 0.368 56.654 56.287 -0.002 0.000 0.966 131 K CB 2.337 34.837 32.500 -0.001 0.000 1.049 131 K HN 0.119 nan 8.250 nan 0.000 0.554 132 G N 2.145 110.939 108.800 -0.010 0.000 2.612 132 G HA2 -0.147 3.816 3.960 0.005 0.000 0.686 132 G HA3 -0.147 3.816 3.960 0.005 0.000 0.686 132 G C -2.495 172.393 174.900 -0.020 0.000 1.274 132 G CA -0.645 44.448 45.100 -0.012 0.000 0.849 132 G HN -0.171 nan 8.290 nan 0.000 0.595 133 P HA -0.093 nan 4.420 nan 0.000 0.220 133 P C 1.490 178.781 177.300 -0.014 0.000 1.148 133 P CA 1.140 64.228 63.100 -0.019 0.000 0.803 133 P CB -0.007 31.688 31.700 -0.008 0.000 0.782 134 R N -0.527 119.967 120.500 -0.009 0.000 2.316 134 R HA 0.087 4.430 4.340 0.005 0.000 0.202 134 R C 1.830 178.127 176.300 -0.005 0.000 1.029 134 R CA 0.350 56.446 56.100 -0.006 0.000 1.018 134 R CB -0.228 30.070 30.300 -0.003 0.000 0.888 134 R HN 0.151 nan 8.270 nan 0.000 0.471 135 R N 0.609 121.102 120.500 -0.011 0.000 2.334 135 R HA 0.190 4.533 4.340 0.005 0.000 0.216 135 R C 0.414 176.704 176.300 -0.017 0.000 0.905 135 R CA -0.037 56.058 56.100 -0.008 0.000 1.064 135 R CB 0.277 30.572 30.300 -0.009 0.000 1.046 135 R HN 0.059 nan 8.270 nan 0.000 0.508 136 I N 1.812 122.363 120.570 -0.031 0.000 2.533 136 I HA -0.041 4.132 4.170 0.005 0.000 0.284 136 I C 1.102 177.228 176.117 0.016 0.000 1.109 136 I CA -0.044 61.228 61.300 -0.047 0.000 1.412 136 I CB 0.580 38.542 38.000 -0.063 0.000 1.396 136 I HN -0.064 nan 8.210 nan 0.000 0.543 137 S N 8.427 124.161 115.700 0.057 0.000 2.549 137 S HA 0.147 4.620 4.470 0.005 0.000 0.286 137 S C -1.236 173.404 174.600 0.066 0.000 1.314 137 S CA -0.867 57.396 58.200 0.106 0.000 1.062 137 S CB 0.707 64.030 63.200 0.205 0.000 0.865 137 S HN 0.404 nan 8.310 nan 0.000 0.498 138 P HA -0.048 nan 4.420 nan 0.000 0.221 138 P C 0.313 177.389 177.300 -0.374 0.000 1.145 138 P CA 1.164 64.094 63.100 -0.284 0.000 0.795 138 P CB -0.013 31.384 31.700 -0.505 0.000 0.775 139 F N -3.081 116.925 119.950 0.094 0.000 2.797 139 F HA 0.128 4.658 4.527 0.005 0.000 0.302 139 F C 1.914 177.788 175.800 0.124 0.000 1.130 139 F CA -0.227 57.825 58.000 0.086 0.000 1.387 139 F CB -0.967 38.074 39.000 0.070 0.000 1.107 139 F HN -0.149 nan 8.300 nan 0.000 0.577 140 F N 1.428 121.444 119.950 0.111 0.000 2.043 140 F HA -0.274 4.256 4.527 0.005 0.000 0.297 140 F C 2.111 177.957 175.800 0.077 0.000 1.121 140 F CA 1.581 59.630 58.000 0.082 0.000 1.199 140 F CB -0.630 38.394 39.000 0.040 0.000 0.968 140 F HN -0.146 nan 8.300 nan 0.000 0.478 141 I N 1.816 122.182 120.570 -0.341 0.000 2.099 141 I HA -0.200 3.973 4.170 0.005 0.000 0.239 141 I C -0.196 175.812 176.117 -0.182 0.000 1.066 141 I CA 1.897 62.934 61.300 -0.439 0.000 1.324 141 I CB -3.044 34.806 38.000 -0.249 0.000 1.037 141 I HN 0.155 nan 8.210 nan 0.000 0.401 142 P HA -0.087 nan 4.420 nan 0.000 0.220 142 P C 1.490 178.841 177.300 0.085 0.000 1.148 142 P CA 1.580 64.709 63.100 0.048 0.000 0.803 142 P CB -0.271 31.496 31.700 0.111 0.000 0.782 143 G N -0.773 108.083 108.800 0.093 0.000 2.848 143 G HA2 -0.125 3.837 3.960 0.005 0.000 0.208 143 G HA3 -0.125 3.837 3.960 0.005 0.000 0.208 143 G C 1.599 176.530 174.900 0.053 0.000 1.152 143 G CA 0.143 45.279 45.100 0.059 0.000 0.789 143 G HN 0.152 nan 8.290 nan 0.000 0.531 144 R N -0.966 119.572 120.500 0.062 0.000 2.419 144 R HA 0.369 4.712 4.340 0.005 0.000 0.235 144 R C 0.643 177.039 176.300 0.160 0.000 0.899 144 R CA -0.360 55.821 56.100 0.135 0.000 1.048 144 R CB -0.036 30.229 30.300 -0.057 0.000 1.182 144 R HN 0.215 nan 8.270 nan 0.000 0.544 145 L N 1.108 122.399 121.223 0.114 0.000 2.410 145 L HA 0.127 4.470 4.340 0.005 0.000 0.273 145 L C 1.422 178.433 176.870 0.235 0.000 1.152 145 L CA -0.013 54.888 54.840 0.102 0.000 0.855 145 L CB 0.626 42.719 42.059 0.058 0.000 1.129 145 L HN 0.090 nan 8.230 nan 0.000 0.463 146 I N 2.700 123.341 120.570 0.119 0.000 2.208 146 I HA -0.326 3.847 4.170 0.005 0.000 0.245 146 I C 2.170 178.423 176.117 0.226 0.000 1.097 146 I CA 1.422 62.795 61.300 0.121 0.000 1.363 146 I CB -0.250 37.725 38.000 -0.042 0.000 1.051 146 I HN 0.854 nan 8.210 nan 0.000 0.413 147 N N 1.188 119.976 118.700 0.146 0.000 2.571 147 N HA -0.141 4.602 4.740 0.005 0.000 0.189 147 N C 1.512 177.109 175.510 0.145 0.000 1.154 147 N CA 0.780 53.910 53.050 0.133 0.000 0.907 147 N CB -0.209 38.337 38.487 0.098 0.000 0.977 147 N HN 0.329 nan 8.380 nan 0.000 0.449 148 L N 0.363 121.691 121.223 0.176 0.000 2.554 148 L HA 0.173 4.516 4.340 0.005 0.000 0.226 148 L C 2.332 179.315 176.870 0.188 0.000 1.137 148 L CA 0.558 55.506 54.840 0.179 0.000 0.863 148 L CB -1.062 41.107 42.059 0.183 0.000 0.985 148 L HN 0.198 nan 8.230 nan 0.000 0.451 149 A N -0.384 122.522 122.820 0.144 0.000 1.858 149 A HA -0.176 4.147 4.320 0.005 0.000 0.216 149 A C 2.534 180.192 177.584 0.122 0.000 1.190 149 A CA 1.910 53.998 52.037 0.085 0.000 0.617 149 A CB -0.520 18.568 19.000 0.147 0.000 0.827 149 A HN 0.375 nan 8.150 nan 0.000 0.443 150 S N -0.333 115.442 115.700 0.125 0.000 2.374 150 S HA -0.132 4.341 4.470 0.005 0.000 0.227 150 S C 2.067 176.731 174.600 0.106 0.000 1.037 150 S CA 1.355 59.620 58.200 0.109 0.000 1.024 150 S CB -0.805 62.457 63.200 0.104 0.000 0.861 150 S HN 0.805 nan 8.310 nan 0.000 0.456 151 G N 1.307 110.170 108.800 0.106 0.000 2.459 151 G HA2 -0.254 3.709 3.960 0.005 0.000 0.217 151 G HA3 -0.254 3.709 3.960 0.005 0.000 0.217 151 G C 1.209 176.127 174.900 0.031 0.000 1.183 151 G CA 0.873 46.008 45.100 0.059 0.000 0.776 151 G HN 0.537 nan 8.290 nan 0.000 0.552 152 H N -0.283 118.793 119.070 0.010 0.000 2.353 152 H HA -0.033 4.526 4.556 0.005 0.000 0.300 152 H C 2.871 178.212 175.328 0.021 0.000 1.090 152 H CA 1.347 57.393 56.048 -0.003 0.000 1.327 152 H CB -0.044 29.697 29.762 -0.035 0.000 1.383 152 H HN 0.203 nan 8.280 nan 0.000 0.508 153 V N 0.350 120.370 119.914 0.177 0.000 2.295 153 V HA -0.250 3.873 4.120 0.005 0.000 0.246 153 V C 2.768 178.964 176.094 0.169 0.000 1.049 153 V CA 1.854 64.266 62.300 0.186 0.000 1.024 153 V CB -0.609 31.316 31.823 0.169 0.000 0.648 153 V HN 0.396 nan 8.190 nan 0.000 0.447 154 S N -0.151 115.617 115.700 0.115 0.000 2.359 154 S HA -0.210 4.263 4.470 0.005 0.000 0.224 154 S C 1.930 176.564 174.600 0.056 0.000 1.035 154 S CA 2.107 60.361 58.200 0.090 0.000 1.018 154 S CB -0.410 62.827 63.200 0.061 0.000 0.876 154 S HN 0.507 nan 8.310 nan 0.000 0.448 155 I N 1.226 121.801 120.570 0.009 0.000 2.179 155 I HA -0.148 4.025 4.170 0.005 0.000 0.242 155 I C 2.686 178.774 176.117 -0.049 0.000 1.088 155 I CA 1.562 62.841 61.300 -0.035 0.000 1.357 155 I CB -0.348 37.596 38.000 -0.093 0.000 1.051 155 I HN 0.342 nan 8.210 nan 0.000 0.409 156 K N 0.110 120.468 120.400 -0.069 0.000 2.057 156 K HA -0.187 4.136 4.320 0.005 0.000 0.207 156 K C 1.686 178.103 176.600 -0.305 0.000 1.049 156 K CA 1.447 57.610 56.287 -0.206 0.000 0.931 156 K CB 0.011 32.349 32.500 -0.270 0.000 0.714 156 K HN 0.412 nan 8.250 nan 0.000 0.440 157 H N -0.718 118.382 119.070 0.050 0.000 2.594 157 H HA 0.109 4.668 4.556 0.005 0.000 0.279 157 H C 0.142 175.487 175.328 0.028 0.000 1.042 157 H CA 0.838 56.920 56.048 0.057 0.000 1.177 157 H CB 0.977 30.794 29.762 0.093 0.000 1.524 157 H HN 0.244 nan 8.280 nan 0.000 0.537 158 K N 1.083 121.533 120.400 0.084 0.000 3.150 158 K HA -0.162 4.161 4.320 0.005 0.000 0.267 158 K C -0.117 176.523 176.600 0.066 0.000 1.028 158 K CA 0.953 57.270 56.287 0.049 0.000 0.753 158 K CB -3.002 29.511 32.500 0.023 0.000 1.288 158 K HN 0.389 nan 8.250 nan 0.000 0.473 159 L N 0.243 121.520 121.223 0.090 0.000 2.261 159 L HA 0.418 4.761 4.340 0.005 0.000 0.289 159 L C 1.507 178.418 176.870 0.069 0.000 1.059 159 L CA -0.618 54.279 54.840 0.096 0.000 0.816 159 L CB 1.389 43.520 42.059 0.119 0.000 1.191 159 L HN 0.409 nan 8.230 nan 0.000 0.431 160 R N 1.534 122.071 120.500 0.062 0.000 2.397 160 R HA 0.189 4.532 4.340 0.005 0.000 0.241 160 R C 1.095 177.420 176.300 0.043 0.000 0.914 160 R CA -0.148 55.979 56.100 0.044 0.000 1.071 160 R CB 0.933 31.255 30.300 0.036 0.000 1.116 160 R HN 0.786 nan 8.270 nan 0.000 0.524 161 G N 1.784 110.616 108.800 0.053 0.000 2.516 161 G HA2 0.161 4.124 3.960 0.005 0.000 0.276 161 G HA3 0.161 4.124 3.960 0.005 0.000 0.276 161 G C -2.256 172.667 174.900 0.039 0.000 1.390 161 G CA -0.995 44.132 45.100 0.044 0.000 1.050 161 G HN -0.105 nan 8.290 nan 0.000 0.519 162 P HA 0.000 nan 4.420 nan 0.000 0.260 162 P C -0.560 176.777 177.300 0.062 0.000 1.172 162 P CA 0.352 63.476 63.100 0.040 0.000 0.760 162 P CB 0.336 32.068 31.700 0.053 0.000 0.773 163 N N 3.162 121.893 118.700 0.053 0.000 2.479 163 N HA 0.241 4.984 4.740 0.005 0.000 0.261 163 N C -1.314 174.261 175.510 0.108 0.000 0.979 163 N CA -0.222 52.873 53.050 0.074 0.000 0.930 163 N CB 0.162 38.676 38.487 0.046 0.000 1.172 163 N HN 0.357 nan 8.380 nan 0.000 0.499 164 H N 0.929 120.014 119.070 0.023 0.000 2.990 164 H HA 0.698 5.257 4.556 0.004 0.000 0.343 164 H C -1.573 173.770 175.328 0.025 0.000 1.270 164 H CA -0.586 55.474 56.048 0.020 0.000 1.118 164 H CB 1.876 31.647 29.762 0.014 0.000 1.861 164 H HN 0.448 nan 8.280 nan 0.000 0.544 165 S N 1.359 117.247 115.700 0.313 0.000 2.542 165 S HA 0.594 5.067 4.470 0.005 0.000 0.276 165 S C -1.434 173.160 174.600 -0.010 0.000 1.148 165 S CA -0.119 58.126 58.200 0.075 0.000 0.886 165 S CB 0.407 63.672 63.200 0.109 0.000 1.109 165 S HN 0.702 nan 8.310 nan 0.000 0.458 166 V N 1.177 121.053 119.914 -0.063 0.000 3.046 166 V HA 1.014 5.137 4.120 0.005 0.000 0.316 166 V C -0.659 175.413 176.094 -0.037 0.000 1.104 166 V CA -0.711 61.546 62.300 -0.073 0.000 1.006 166 V CB 1.601 33.357 31.823 -0.113 0.000 1.058 166 V HN 1.068 nan 8.190 nan 0.000 0.440 167 V N 2.759 122.647 119.914 -0.043 0.000 2.555 167 V HA 0.648 4.771 4.120 0.005 0.000 0.283 167 V C 0.089 176.168 176.094 -0.026 0.000 1.020 167 V CA 0.790 63.072 62.300 -0.030 0.000 0.883 167 V CB 1.732 33.536 31.823 -0.031 0.000 1.030 167 V HN 1.418 nan 8.190 nan 0.000 0.448 168 T N 3.366 117.925 114.554 0.009 0.000 3.633 168 T HA 0.741 5.094 4.350 0.005 0.000 0.278 168 T C 0.761 175.518 174.700 0.094 0.000 0.991 168 T CA 0.789 62.918 62.100 0.047 0.000 1.036 168 T CB 0.657 69.560 68.868 0.058 0.000 1.148 168 T HN 2.259 nan 8.240 nan 0.000 0.501 169 A N 0.868 123.721 122.820 0.055 0.000 5.483 169 A HA -0.315 4.008 4.320 0.005 0.000 0.309 169 A C 1.940 179.537 177.584 0.021 0.000 1.898 169 A CA 1.344 53.403 52.037 0.036 0.000 0.716 169 A CB -1.966 17.097 19.000 0.104 0.000 1.309 169 A HN 1.225 nan 8.150 nan 0.000 0.380 170 C N 0.108 119.433 119.300 0.042 0.000 2.430 170 C HA 0.335 4.798 4.460 0.005 0.000 0.288 170 C C 2.789 177.834 174.990 0.091 0.000 1.448 170 C CA 1.152 60.238 59.018 0.114 0.000 1.784 170 C CB -2.020 25.908 27.740 0.314 0.000 1.776 170 C HN 1.405 nan 8.230 nan 0.000 0.547 171 A N 0.506 123.378 122.820 0.087 0.000 2.195 171 A HA 0.081 4.404 4.320 0.005 0.000 0.210 171 A C 2.028 179.684 177.584 0.121 0.000 1.165 171 A CA 1.121 53.195 52.037 0.062 0.000 0.806 171 A CB -0.694 18.386 19.000 0.133 0.000 0.847 171 A HN 0.468 nan 8.150 nan 0.000 0.482 172 T N 0.397 115.024 114.554 0.121 0.000 2.620 172 T HA -0.219 4.134 4.350 0.005 0.000 0.267 172 T C 1.959 176.693 174.700 0.055 0.000 1.044 172 T CA 2.095 64.255 62.100 0.101 0.000 1.161 172 T CB -0.638 68.246 68.868 0.026 0.000 0.862 172 T HN 0.580 nan 8.240 nan 0.000 0.438 173 G N 0.297 109.094 108.800 -0.004 0.000 2.422 173 G HA2 -0.168 3.795 3.960 0.005 0.000 0.218 173 G HA3 -0.168 3.795 3.960 0.005 0.000 0.218 173 G C 1.688 176.544 174.900 -0.074 0.000 1.140 173 G CA 1.378 46.449 45.100 -0.048 0.000 0.775 173 G HN 0.483 nan 8.290 nan 0.000 0.545 174 T N 0.113 114.618 114.554 -0.081 0.000 2.809 174 T HA -0.017 4.336 4.350 0.005 0.000 0.260 174 T C 2.009 176.640 174.700 -0.115 0.000 1.039 174 T CA 1.279 63.302 62.100 -0.128 0.000 1.141 174 T CB -0.349 68.420 68.868 -0.165 0.000 0.869 174 T HN 0.472 nan 8.240 nan 0.000 0.437 175 H N 1.170 120.254 119.070 0.024 0.000 2.352 175 H HA 0.022 4.581 4.556 0.005 0.000 0.299 175 H C 2.504 177.776 175.328 -0.093 0.000 1.097 175 H CA 1.378 57.469 56.048 0.072 0.000 1.311 175 H CB -0.252 29.561 29.762 0.085 0.000 1.377 175 H HN 0.369 nan 8.280 nan 0.000 0.504 176 A N 0.777 123.610 122.820 0.021 0.000 1.883 176 A HA -0.181 4.142 4.320 0.005 0.000 0.217 176 A C 2.379 179.876 177.584 -0.146 0.000 1.186 176 A CA 1.802 53.797 52.037 -0.070 0.000 0.624 176 A CB -0.737 18.227 19.000 -0.059 0.000 0.822 176 A HN 0.368 nan 8.150 nan 0.000 0.444 177 I N -0.500 119.960 120.570 -0.182 0.000 2.202 177 I HA -0.169 4.004 4.170 0.005 0.000 0.242 177 I C 2.750 178.646 176.117 -0.369 0.000 1.091 177 I CA 1.066 62.227 61.300 -0.231 0.000 1.368 177 I CB -0.768 37.111 38.000 -0.202 0.000 1.058 177 I HN 0.396 nan 8.210 nan 0.000 0.410 178 G N 0.627 109.026 108.800 -0.669 0.000 2.446 178 G HA2 -0.270 3.693 3.960 0.005 0.000 0.217 178 G HA3 -0.270 3.693 3.960 0.005 0.000 0.217 178 G C 1.247 175.695 174.900 -0.754 0.000 1.168 178 G CA 1.168 45.454 45.100 -1.357 0.000 0.771 178 G HN 0.280 nan 8.290 nan 0.000 0.551 179 D N 0.821 120.978 120.400 -0.406 0.000 2.117 179 D HA 0.016 4.659 4.640 0.005 0.000 0.198 179 D C 2.839 179.081 176.300 -0.096 0.000 0.982 179 D CA 1.212 55.157 54.000 -0.092 0.000 0.828 179 D CB -0.530 40.240 40.800 -0.050 0.000 0.967 179 D HN 0.291 nan 8.370 nan 0.000 0.464 180 A N 0.981 123.721 122.820 -0.134 0.000 1.902 180 A HA -0.075 4.248 4.320 0.005 0.000 0.217 180 A C 2.299 179.824 177.584 -0.099 0.000 1.181 180 A CA 2.263 54.242 52.037 -0.097 0.000 0.623 180 A CB -0.771 18.168 19.000 -0.102 0.000 0.818 180 A HN 0.233 nan 8.150 nan 0.000 0.443 181 A N -0.303 122.433 122.820 -0.140 0.000 1.902 181 A HA -0.176 4.147 4.320 0.005 0.000 0.217 181 A C 2.232 179.778 177.584 -0.063 0.000 1.181 181 A CA 1.663 53.632 52.037 -0.113 0.000 0.623 181 A CB -0.439 18.478 19.000 -0.138 0.000 0.818 181 A HN 0.546 nan 8.150 nan 0.000 0.443 182 R N -0.682 119.794 120.500 -0.039 0.000 2.115 182 R HA 0.033 4.376 4.340 0.005 0.000 0.230 182 R C 1.997 178.305 176.300 0.013 0.000 1.111 182 R CA 1.130 57.241 56.100 0.018 0.000 0.976 182 R CB -0.432 29.916 30.300 0.078 0.000 0.870 182 R HN 0.518 nan 8.270 nan 0.000 0.445 183 L N 0.248 121.474 121.223 0.004 0.000 2.042 183 L HA -0.217 4.126 4.340 0.005 0.000 0.210 183 L C 2.202 179.065 176.870 -0.012 0.000 1.076 183 L CA 1.378 56.224 54.840 0.009 0.000 0.749 183 L CB -0.315 41.754 42.059 0.016 0.000 0.893 183 L HN 0.218 nan 8.230 nan 0.000 0.432 184 I N -0.589 119.960 120.570 -0.036 0.000 2.233 184 I HA -0.219 3.954 4.170 0.005 0.000 0.243 184 I C 2.792 178.887 176.117 -0.036 0.000 1.093 184 I CA 1.000 62.267 61.300 -0.054 0.000 1.380 184 I CB -0.473 37.473 38.000 -0.089 0.000 1.067 184 I HN 0.158 nan 8.210 nan 0.000 0.413 185 A N 0.770 123.575 122.820 -0.025 0.000 1.940 185 A HA -0.251 4.072 4.320 0.005 0.000 0.219 185 A C 2.488 180.072 177.584 0.001 0.000 1.176 185 A CA 2.319 54.350 52.037 -0.009 0.000 0.631 185 A CB -1.599 17.403 19.000 0.003 0.000 0.814 185 A HN 0.463 nan 8.150 nan 0.000 0.446 186 F N -1.408 118.546 119.950 0.006 0.000 2.811 186 F HA 0.402 4.932 4.527 0.005 0.000 0.301 186 F C 2.124 177.929 175.800 0.007 0.000 1.151 186 F CA 0.807 58.814 58.000 0.012 0.000 1.412 186 F CB -1.184 37.828 39.000 0.021 0.000 1.113 186 F HN 1.128 nan 8.300 nan 0.000 0.579 187 G N -0.384 108.415 108.800 -0.001 0.000 2.157 187 G HA2 -0.226 3.737 3.960 0.005 0.000 0.239 187 G HA3 -0.226 3.737 3.960 0.005 0.000 0.239 187 G C 0.553 175.453 174.900 0.000 0.000 0.982 187 G CA 0.380 45.479 45.100 -0.002 0.000 0.650 187 G HN 0.475 nan 8.290 nan 0.000 0.527 188 D N 0.416 120.817 120.400 0.001 0.000 2.317 188 D HA 0.384 5.027 4.640 0.005 0.000 0.211 188 D C 1.317 177.618 176.300 0.000 0.000 0.966 188 D CA 1.543 55.547 54.000 0.007 0.000 0.876 188 D CB 0.404 41.214 40.800 0.016 0.000 0.927 188 D HN 1.028 nan 8.370 nan 0.000 0.519 189 A N 0.030 122.839 122.820 -0.018 0.000 2.610 189 A HA 0.379 4.702 4.320 0.005 0.000 0.291 189 A C -0.646 176.888 177.584 -0.083 0.000 1.086 189 A CA -0.626 51.390 52.037 -0.036 0.000 0.677 189 A CB 1.392 20.372 19.000 -0.034 0.000 1.278 189 A HN -0.257 nan 8.150 nan 0.000 0.414 190 D N -0.590 119.726 120.400 -0.140 0.000 2.423 190 D HA 0.280 4.923 4.640 0.005 0.000 0.212 190 D C -0.057 175.970 176.300 -0.455 0.000 1.060 190 D CA 1.051 54.881 54.000 -0.283 0.000 0.872 190 D CB 1.069 41.671 40.800 -0.330 0.000 1.012 190 D HN 0.244 nan 8.370 nan 0.000 0.503 191 V N 1.682 121.381 119.914 -0.358 0.000 2.760 191 V HA 0.427 4.550 4.120 0.005 0.000 0.309 191 V C -0.674 175.317 176.094 -0.171 0.000 1.077 191 V CA -0.656 61.419 62.300 -0.374 0.000 0.910 191 V CB 2.772 34.245 31.823 -0.582 0.000 1.008 191 V HN -0.075 nan 8.190 nan 0.000 0.424 192 M N 3.638 123.149 119.600 -0.148 0.000 2.393 192 M HA 0.523 5.006 4.480 0.005 0.000 0.299 192 M C -0.938 175.322 176.300 -0.067 0.000 1.103 192 M CA -0.620 54.635 55.300 -0.075 0.000 0.910 192 M CB 2.054 34.610 32.600 -0.074 0.000 1.659 192 M HN 0.359 nan 8.290 nan 0.000 0.445 193 V N 2.797 122.697 119.914 -0.023 0.000 2.385 193 V HA 0.758 4.881 4.120 0.005 0.000 0.269 193 V C 0.153 176.229 176.094 -0.029 0.000 1.043 193 V CA -0.403 61.883 62.300 -0.023 0.000 0.906 193 V CB 0.881 32.711 31.823 0.011 0.000 0.995 193 V HN 0.937 nan 8.190 nan 0.000 0.467 194 A N 3.879 126.666 122.820 -0.056 0.000 2.449 194 A HA 1.032 5.355 4.320 0.005 0.000 0.302 194 A C 0.112 177.650 177.584 -0.076 0.000 1.048 194 A CA 0.145 52.143 52.037 -0.065 0.000 0.708 194 A CB 2.105 21.050 19.000 -0.093 0.000 1.274 194 A HN 1.399 nan 8.150 nan 0.000 0.410 195 G N -0.359 108.401 108.800 -0.065 0.000 2.513 195 G HA2 0.633 4.596 3.960 0.005 0.000 0.182 195 G HA3 0.633 4.596 3.960 0.005 0.000 0.182 195 G C -0.244 174.628 174.900 -0.047 0.000 1.190 195 G CA 0.421 45.476 45.100 -0.074 0.000 0.987 195 G HN 2.059 nan 8.290 nan 0.000 0.479 196 G N -1.389 107.385 108.800 -0.043 0.000 2.718 196 G HA2 0.722 4.685 3.960 0.005 0.000 0.295 196 G HA3 0.722 4.685 3.960 0.005 0.000 0.295 196 G C -1.364 173.536 174.900 0.001 0.000 1.421 196 G CA 0.684 45.772 45.100 -0.019 0.000 0.902 196 G HN 1.239 nan 8.290 nan 0.000 0.501 197 T N -0.571 114.012 114.554 0.047 0.000 2.916 197 T HA 0.688 5.041 4.350 0.005 0.000 0.305 197 T C -1.706 173.067 174.700 0.122 0.000 1.119 197 T CA -0.412 61.757 62.100 0.115 0.000 1.008 197 T CB 2.209 71.196 68.868 0.198 0.000 1.129 197 T HN 0.677 nan 8.240 nan 0.000 0.480 198 E N 0.928 121.231 120.200 0.171 0.000 2.354 198 E HA 0.510 4.863 4.350 0.005 0.000 0.283 198 E C -1.335 175.417 176.600 0.252 0.000 0.938 198 E CA -0.529 55.940 56.400 0.114 0.000 0.777 198 E CB 1.717 31.416 29.700 -0.002 0.000 1.222 198 E HN 0.523 nan 8.360 nan 0.000 0.423 199 S N 3.309 119.139 115.700 0.217 0.000 2.060 199 S HA 0.411 4.884 4.470 0.005 0.000 0.156 199 S C -2.190 172.500 174.600 0.150 0.000 1.690 199 S CA -0.999 57.360 58.200 0.264 0.000 1.238 199 S CB 1.023 64.346 63.200 0.205 0.000 1.150 199 S HN 0.432 nan 8.310 nan 0.000 0.437 200 P HA 0.221 nan 4.420 nan 0.000 0.262 200 P C -0.250 177.122 177.300 0.119 0.000 1.304 200 P CA -0.061 63.088 63.100 0.082 0.000 0.859 200 P CB 0.246 31.948 31.700 0.004 0.000 1.310 201 V N 1.362 121.373 119.914 0.163 0.000 2.299 201 V HA 0.304 4.427 4.120 0.005 0.000 0.255 201 V C 0.556 176.814 176.094 0.272 0.000 1.100 201 V CA 0.140 62.587 62.300 0.246 0.000 0.938 201 V CB -0.326 31.647 31.823 0.251 0.000 1.139 201 V HN 0.281 nan 8.190 nan 0.000 0.490 202 S N 3.433 119.183 115.700 0.084 0.000 2.596 202 S HA 0.560 5.033 4.470 0.005 0.000 0.270 202 S C 0.463 174.721 174.600 -0.571 0.000 1.155 202 S CA -0.962 56.977 58.200 -0.435 0.000 0.827 202 S CB 2.178 65.251 63.200 -0.212 0.000 1.130 202 S HN 0.386 nan 8.310 nan 0.000 0.467 203 R N -0.392 119.514 120.500 -0.990 0.000 2.083 203 R HA -0.068 4.275 4.340 0.005 0.000 0.237 203 R C 2.068 178.311 176.300 -0.096 0.000 1.137 203 R CA 1.920 57.783 56.100 -0.395 0.000 0.951 203 R CB -0.571 29.554 30.300 -0.291 0.000 0.851 203 R HN 0.718 nan 8.270 nan 0.000 0.434 204 I N 0.146 120.658 120.570 -0.096 0.000 2.286 204 I HA -0.230 3.943 4.170 0.005 0.000 0.248 204 I C 2.210 178.340 176.117 0.023 0.000 1.115 204 I CA 1.618 62.904 61.300 -0.023 0.000 1.392 204 I CB -0.343 37.635 38.000 -0.037 0.000 1.065 204 I HN 0.111 nan 8.210 nan 0.000 0.418 205 S N -0.154 115.578 115.700 0.053 0.000 2.355 205 S HA -0.117 4.356 4.470 0.005 0.000 0.222 205 S C 2.028 176.802 174.600 0.290 0.000 1.031 205 S CA 1.372 59.688 58.200 0.194 0.000 0.993 205 S CB -0.452 62.879 63.200 0.218 0.000 0.859 205 S HN 0.380 nan 8.310 nan 0.000 0.453 206 L N 1.731 123.081 121.223 0.211 0.000 2.083 206 L HA 0.097 4.440 4.340 0.005 0.000 0.209 206 L C 2.801 179.773 176.870 0.170 0.000 1.083 206 L CA 1.642 56.612 54.840 0.217 0.000 0.752 206 L CB -0.985 41.215 42.059 0.236 0.000 0.899 206 L HN 0.417 nan 8.230 nan 0.000 0.433 207 A N -0.600 122.293 122.820 0.122 0.000 1.898 207 A HA -0.078 4.245 4.320 0.005 0.000 0.216 207 A C 2.416 180.033 177.584 0.056 0.000 1.181 207 A CA 1.629 53.714 52.037 0.081 0.000 0.620 207 A CB -1.302 17.733 19.000 0.058 0.000 0.819 207 A HN 0.426 nan 8.150 nan 0.000 0.442 208 G N -1.367 107.453 108.800 0.034 0.000 2.404 208 G HA2 -0.124 3.839 3.960 0.005 0.000 0.215 208 G HA3 -0.124 3.839 3.960 0.005 0.000 0.215 208 G C 1.380 176.216 174.900 -0.106 0.000 1.174 208 G CA 0.979 46.036 45.100 -0.070 0.000 0.780 208 G HN 0.438 nan 8.290 nan 0.000 0.537 209 F N 1.644 121.625 119.950 0.051 0.000 2.234 209 F HA 0.102 4.631 4.527 0.005 0.000 0.299 209 F C 3.003 178.798 175.800 -0.008 0.000 1.087 209 F CA 0.806 58.831 58.000 0.042 0.000 1.340 209 F CB 0.005 39.007 39.000 0.004 0.000 1.031 209 F HN 0.233 nan 8.300 nan 0.000 0.500 210 A N 0.001 122.902 122.820 0.135 0.000 1.930 210 A HA -0.065 4.258 4.320 0.005 0.000 0.217 210 A C 2.376 179.990 177.584 0.050 0.000 1.175 210 A CA 1.526 53.602 52.037 0.066 0.000 0.627 210 A CB -1.167 17.867 19.000 0.057 0.000 0.815 210 A HN 0.295 nan 8.150 nan 0.000 0.443 211 A N -0.375 122.469 122.820 0.040 0.000 1.972 211 A HA -0.165 4.158 4.320 0.005 0.000 0.219 211 A C 2.104 179.702 177.584 0.024 0.000 1.169 211 A CA 1.626 53.676 52.037 0.021 0.000 0.635 211 A CB -1.307 17.695 19.000 0.002 0.000 0.810 211 A HN 1.223 nan 8.150 nan 0.000 0.446 212 C N -2.374 116.951 119.300 0.042 0.000 2.559 212 C HA 0.563 5.026 4.460 0.005 0.000 0.300 212 C C 0.927 175.971 174.990 0.091 0.000 1.288 212 C CA -0.385 58.669 59.018 0.060 0.000 1.699 212 C CB -1.640 26.143 27.740 0.072 0.000 1.819 212 C HN 0.561 nan 8.230 nan 0.000 0.600 213 K N -0.462 119.982 120.400 0.072 0.000 3.129 213 K HA -0.228 4.095 4.320 0.005 0.000 0.273 213 K C 0.997 177.636 176.600 0.065 0.000 1.123 213 K CA 0.531 56.851 56.287 0.054 0.000 0.800 213 K CB -1.671 30.854 32.500 0.042 0.000 1.238 213 K HN 0.781 nan 8.250 nan 0.000 0.492 214 A N 0.116 122.984 122.820 0.081 0.000 2.081 214 A HA 0.177 4.500 4.320 0.005 0.000 0.214 214 A C 0.788 178.167 177.584 -0.342 0.000 1.158 214 A CA 0.389 52.450 52.037 0.039 0.000 0.724 214 A CB 0.295 19.468 19.000 0.287 0.000 0.826 214 A HN 0.243 nan 8.150 nan 0.000 0.463 215 L N -0.260 120.784 121.223 -0.300 0.000 2.344 215 L HA 0.377 4.720 4.340 0.005 0.000 0.272 215 L C 0.611 177.385 176.870 -0.159 0.000 1.035 215 L CA -0.676 53.936 54.840 -0.381 0.000 0.807 215 L CB 1.705 43.605 42.059 -0.265 0.000 1.237 215 L HN 0.127 nan 8.230 nan 0.000 0.442 216 S N 0.133 115.761 115.700 -0.120 0.000 2.537 216 S HA 0.075 4.548 4.470 0.005 0.000 0.286 216 S C 0.824 175.406 174.600 -0.030 0.000 1.299 216 S CA 0.245 58.419 58.200 -0.044 0.000 1.067 216 S CB 0.331 63.522 63.200 -0.016 0.000 0.864 216 S HN 0.830 nan 8.310 nan 0.000 0.494 217 T N 0.992 115.538 114.554 -0.013 0.000 3.016 217 T HA 0.346 4.699 4.350 0.005 0.000 0.271 217 T C 0.727 175.429 174.700 0.002 0.000 0.968 217 T CA -0.328 61.770 62.100 -0.004 0.000 0.891 217 T CB -0.083 68.785 68.868 0.000 0.000 1.149 217 T HN 0.630 nan 8.240 nan 0.000 0.524 218 E N 0.862 121.064 120.200 0.003 0.000 2.481 218 E HA 0.277 4.630 4.350 0.005 0.000 0.198 218 E C 1.003 177.606 176.600 0.006 0.000 1.027 218 E CA -0.094 56.309 56.400 0.006 0.000 0.900 218 E CB 0.444 30.148 29.700 0.007 0.000 0.993 218 E HN 0.292 nan 8.360 nan 0.000 0.482 219 R N 0.580 121.083 120.500 0.005 0.000 2.727 219 R HA 0.213 4.556 4.340 0.005 0.000 0.410 219 R C 0.559 176.861 176.300 0.004 0.000 1.101 219 R CA -0.141 55.963 56.100 0.006 0.000 1.045 219 R CB 0.290 30.595 30.300 0.008 0.000 1.380 219 R HN -0.002 nan 8.270 nan 0.000 0.587 220 N N 0.887 119.589 118.700 0.003 0.000 2.364 220 N HA -0.123 4.620 4.740 0.005 0.000 0.183 220 N C 0.277 175.786 175.510 -0.002 0.000 1.022 220 N CA 1.269 54.320 53.050 0.000 0.000 0.883 220 N CB 0.266 38.754 38.487 0.001 0.000 0.965 220 N HN 0.282 nan 8.380 nan 0.000 0.438 221 D N -0.504 119.896 120.400 -0.000 0.000 2.363 221 D HA 0.032 4.675 4.640 0.005 0.000 0.214 221 D C -0.290 176.009 176.300 -0.001 0.000 1.093 221 D CA 0.271 54.270 54.000 -0.001 0.000 0.837 221 D CB 0.442 41.242 40.800 -0.000 0.000 0.948 221 D HN 0.061 nan 8.370 nan 0.000 0.507 222 D N 0.011 120.412 120.400 0.001 0.000 2.849 222 D HA 0.135 4.778 4.640 0.005 0.000 0.314 222 D C -1.874 174.428 176.300 0.004 0.000 1.210 222 D CA -1.685 52.316 54.000 0.002 0.000 0.756 222 D CB 1.130 41.932 40.800 0.004 0.000 1.222 222 D HN -0.168 nan 8.370 nan 0.000 0.521 223 P HA -0.127 nan 4.420 nan 0.000 0.218 223 P C 1.448 178.752 177.300 0.007 0.000 1.148 223 P CA 1.346 64.448 63.100 0.004 0.000 0.822 223 P CB -0.144 31.556 31.700 -0.000 0.000 0.784 224 T N -3.257 111.301 114.554 0.005 0.000 3.007 224 T HA 0.076 4.429 4.350 0.005 0.000 0.270 224 T C 1.700 176.407 174.700 0.012 0.000 1.107 224 T CA 0.975 63.079 62.100 0.007 0.000 1.118 224 T CB -0.847 68.023 68.868 0.003 0.000 0.889 224 T HN 0.050 nan 8.240 nan 0.000 0.506 225 A N 0.310 123.138 122.820 0.013 0.000 2.275 225 A HA 0.784 5.107 4.320 0.005 0.000 0.212 225 A C 2.474 180.069 177.584 0.018 0.000 1.201 225 A CA 0.628 52.676 52.037 0.019 0.000 0.843 225 A CB -0.643 18.368 19.000 0.018 0.000 0.873 225 A HN 0.618 nan 8.150 nan 0.000 0.492 226 A N -0.392 122.437 122.820 0.015 0.000 1.897 226 A HA 0.086 4.409 4.320 0.005 0.000 0.215 226 A C 1.619 179.213 177.584 0.017 0.000 1.181 226 A CA 1.310 53.356 52.037 0.015 0.000 0.620 226 A CB -0.552 18.456 19.000 0.014 0.000 0.821 226 A HN 0.470 nan 8.150 nan 0.000 0.443 227 S N 0.839 116.550 115.700 0.018 0.000 2.416 227 S HA 0.402 4.875 4.470 0.005 0.000 0.287 227 S C 0.224 174.824 174.600 -0.001 0.000 1.139 227 S CA -0.646 57.562 58.200 0.013 0.000 1.058 227 S CB -0.185 63.026 63.200 0.019 0.000 0.967 227 S HN 0.484 nan 8.310 nan 0.000 0.495 228 R N 3.554 124.045 120.500 -0.014 0.000 2.655 228 R HA 0.335 4.678 4.340 0.005 0.000 0.261 228 R C -3.298 172.970 176.300 -0.053 0.000 1.624 228 R CA -1.733 54.359 56.100 -0.013 0.000 1.655 228 R CB 0.077 30.384 30.300 0.011 0.000 1.356 228 R HN 0.305 nan 8.270 nan 0.000 0.684 229 P HA -0.062 nan 4.420 nan 0.000 0.264 229 P C -0.654 176.489 177.300 -0.262 0.000 1.183 229 P CA 0.451 63.344 63.100 -0.345 0.000 0.763 229 P CB 0.026 31.476 31.700 -0.418 0.000 0.807 230 Y N -1.198 119.104 120.300 0.004 0.000 4.897 230 Y HA -0.289 4.263 4.550 0.005 0.000 0.263 230 Y C 0.693 176.594 175.900 0.002 0.000 0.945 230 Y CA 1.129 59.230 58.100 0.003 0.000 1.858 230 Y CB -2.603 35.852 38.460 -0.008 0.000 1.296 230 Y HN 0.347 nan 8.280 nan 0.000 0.490 231 D N 0.708 121.160 120.400 0.088 0.000 2.304 231 D HA 0.286 4.929 4.640 0.005 0.000 0.247 231 D C 1.243 177.574 176.300 0.052 0.000 1.089 231 D CA 0.345 54.385 54.000 0.067 0.000 0.910 231 D CB 1.027 41.854 40.800 0.046 0.000 1.199 231 D HN 0.201 nan 8.370 nan 0.000 0.426 232 E N 1.447 121.677 120.200 0.050 0.000 2.171 232 E HA -0.195 4.158 4.350 0.005 0.000 0.197 232 E C 0.281 176.900 176.600 0.032 0.000 0.997 232 E CA 1.560 57.984 56.400 0.040 0.000 0.810 232 E CB 0.097 29.819 29.700 0.037 0.000 0.738 232 E HN 0.464 nan 8.360 nan 0.000 0.467 233 D N 0.273 120.691 120.400 0.030 0.000 2.368 233 D HA 0.007 4.650 4.640 0.005 0.000 0.218 233 D C -0.092 176.220 176.300 0.020 0.000 1.112 233 D CA -0.078 53.937 54.000 0.024 0.000 0.834 233 D CB -0.205 40.609 40.800 0.024 0.000 0.953 233 D HN 0.311 nan 8.370 nan 0.000 0.505 234 R N 1.721 122.232 120.500 0.018 0.000 2.698 234 R HA 0.028 4.371 4.340 0.005 0.000 0.266 234 R C -0.035 176.274 176.300 0.015 0.000 1.026 234 R CA 0.502 56.608 56.100 0.010 0.000 1.102 234 R CB 0.364 30.661 30.300 -0.005 0.000 0.978 234 R HN -0.143 nan 8.270 nan 0.000 0.436 235 D N 0.792 121.200 120.400 0.014 0.000 2.712 235 D HA 0.215 4.858 4.640 0.005 0.000 0.300 235 D C 0.111 176.417 176.300 0.010 0.000 1.521 235 D CA 0.122 54.131 54.000 0.014 0.000 0.790 235 D CB 0.411 41.217 40.800 0.010 0.000 1.155 235 D HN 0.910 nan 8.370 nan 0.000 0.456 236 G N 0.509 109.322 108.800 0.022 0.000 2.406 236 G HA2 0.231 4.194 3.960 0.005 0.000 0.680 236 G HA3 0.231 4.194 3.960 0.005 0.000 0.680 236 G C -0.577 174.346 174.900 0.040 0.000 1.338 236 G CA -0.686 44.422 45.100 0.012 0.000 0.941 236 G HN 0.307 nan 8.290 nan 0.000 0.633 237 F N -0.448 119.522 119.950 0.034 0.000 2.378 237 F HA 0.788 5.318 4.527 0.005 0.000 0.319 237 F C 0.251 176.052 175.800 0.001 0.000 1.155 237 F CA -1.393 56.611 58.000 0.008 0.000 1.157 237 F CB 1.183 40.204 39.000 0.035 0.000 1.252 237 F HN 0.393 nan 8.300 nan 0.000 0.550 238 V N 4.814 124.911 119.914 0.304 0.000 2.357 238 V HA 0.218 4.341 4.120 0.005 0.000 0.284 238 V C 0.233 176.490 176.094 0.271 0.000 1.018 238 V CA -0.873 61.533 62.300 0.177 0.000 0.841 238 V CB 1.178 33.056 31.823 0.093 0.000 0.991 238 V HN 1.003 nan 8.190 nan 0.000 0.437 239 M N 4.588 124.322 119.600 0.222 0.000 2.245 239 M HA 0.529 5.012 4.480 0.005 0.000 0.344 239 M C 0.432 176.771 176.300 0.065 0.000 1.170 239 M CA 0.596 55.983 55.300 0.146 0.000 1.135 239 M CB 0.593 33.233 32.600 0.067 0.000 1.574 239 M HN 0.744 nan 8.290 nan 0.000 0.452 240 G N 3.324 112.132 108.800 0.014 0.000 2.788 240 G HA2 0.699 4.662 3.960 0.005 0.000 0.293 240 G HA3 0.699 4.662 3.960 0.005 0.000 0.293 240 G C -1.833 173.056 174.900 -0.019 0.000 1.305 240 G CA -0.742 44.359 45.100 0.002 0.000 1.005 240 G HN 0.846 nan 8.290 nan 0.000 0.496 241 E N -1.782 118.394 120.200 -0.040 0.000 2.390 241 E HA 0.735 5.088 4.350 0.005 0.000 0.277 241 E C -0.138 176.334 176.600 -0.214 0.000 0.939 241 E CA -0.678 55.693 56.400 -0.049 0.000 0.769 241 E CB 2.183 31.903 29.700 0.033 0.000 1.251 241 E HN 1.658 nan 8.360 nan 0.000 0.450 242 G N 0.065 108.721 108.800 -0.240 0.000 2.302 242 G HA2 0.459 4.422 3.960 0.005 0.000 0.276 242 G HA3 0.459 4.422 3.960 0.005 0.000 0.276 242 G C -1.620 173.201 174.900 -0.131 0.000 1.316 242 G CA -0.301 44.538 45.100 -0.435 0.000 0.988 242 G HN 1.168 nan 8.290 nan 0.000 0.479 243 A N -1.255 121.464 122.820 -0.168 0.000 2.547 243 A HA 0.960 5.283 4.320 0.005 0.000 0.297 243 A C -0.091 177.412 177.584 -0.134 0.000 1.056 243 A CA 0.543 52.531 52.037 -0.081 0.000 0.688 243 A CB 1.618 20.615 19.000 -0.005 0.000 1.282 243 A HN 2.380 nan 8.150 nan 0.000 0.400 244 G N 1.077 109.798 108.800 -0.132 0.000 2.461 244 G HA2 0.618 4.581 3.960 0.005 0.000 0.323 244 G HA3 0.618 4.581 3.960 0.005 0.000 0.323 244 G C -0.959 173.860 174.900 -0.135 0.000 1.229 244 G CA -0.367 44.629 45.100 -0.174 0.000 0.941 244 G HN 0.515 nan 8.290 nan 0.000 0.477 245 I N 1.899 122.387 120.570 -0.137 0.000 2.582 245 I HA 0.430 4.603 4.170 0.005 0.000 0.292 245 I C -0.047 175.987 176.117 -0.138 0.000 1.066 245 I CA -0.968 60.265 61.300 -0.111 0.000 1.053 245 I CB 1.770 39.727 38.000 -0.072 0.000 1.241 245 I HN 0.413 nan 8.210 nan 0.000 0.421 246 V N 3.725 123.559 119.914 -0.133 0.000 2.680 246 V HA 0.683 4.806 4.120 0.005 0.000 0.309 246 V C -0.418 175.608 176.094 -0.113 0.000 1.052 246 V CA -0.774 61.439 62.300 -0.146 0.000 0.908 246 V CB 1.946 33.670 31.823 -0.165 0.000 1.001 246 V HN 0.346 nan 8.190 nan 0.000 0.431 247 V N 5.608 125.460 119.914 -0.104 0.000 2.385 247 V HA 0.407 4.530 4.120 0.005 0.000 0.269 247 V C 0.157 176.177 176.094 -0.122 0.000 1.043 247 V CA -0.173 62.066 62.300 -0.102 0.000 0.906 247 V CB 0.871 32.642 31.823 -0.087 0.000 0.995 247 V HN 0.757 nan 8.190 nan 0.000 0.467 248 L N 4.851 125.990 121.223 -0.140 0.000 2.334 248 L HA 0.714 5.057 4.340 0.005 0.000 0.275 248 L C -0.058 176.691 176.870 -0.203 0.000 1.036 248 L CA -0.288 54.461 54.840 -0.150 0.000 0.807 248 L CB 1.688 43.665 42.059 -0.136 0.000 1.231 248 L HN 0.651 nan 8.230 nan 0.000 0.438 249 E N 1.649 121.726 120.200 -0.205 0.000 2.321 249 E HA 0.142 4.495 4.350 0.005 0.000 0.278 249 E C -1.236 175.242 176.600 -0.202 0.000 0.902 249 E CA -0.691 55.546 56.400 -0.272 0.000 0.758 249 E CB 1.989 31.513 29.700 -0.292 0.000 1.213 249 E HN 0.482 nan 8.360 nan 0.000 0.426 250 E N 3.593 123.669 120.200 -0.208 0.000 2.413 250 E HA -0.049 4.304 4.350 0.005 0.000 0.263 250 E C 0.679 177.228 176.600 -0.086 0.000 1.015 250 E CA -0.028 56.301 56.400 -0.119 0.000 0.916 250 E CB 1.055 30.700 29.700 -0.090 0.000 0.947 250 E HN 0.625 nan 8.360 nan 0.000 0.440 251 L N 5.046 126.222 121.223 -0.079 0.000 2.017 251 L HA -0.194 4.149 4.340 0.005 0.000 0.208 251 L C 2.198 179.024 176.870 -0.073 0.000 1.073 251 L CA 2.386 57.162 54.840 -0.106 0.000 0.745 251 L CB -0.603 41.408 42.059 -0.081 0.000 0.894 251 L HN 0.672 nan 8.230 nan 0.000 0.432 252 E N -1.250 118.934 120.200 -0.026 0.000 2.110 252 E HA -0.290 4.063 4.350 0.005 0.000 0.193 252 E C 2.314 178.903 176.600 -0.018 0.000 0.988 252 E CA 1.496 57.887 56.400 -0.015 0.000 0.804 252 E CB -0.460 29.241 29.700 0.002 0.000 0.745 252 E HN 0.667 nan 8.360 nan 0.000 0.458 253 H N -0.157 118.851 119.070 -0.103 0.000 2.319 253 H HA -0.104 4.454 4.556 0.004 0.000 0.299 253 H C 1.740 176.972 175.328 -0.160 0.000 1.092 253 H CA 1.988 57.959 56.048 -0.130 0.000 1.302 253 H CB -0.219 29.439 29.762 -0.173 0.000 1.373 253 H HN 0.281 nan 8.280 nan 0.000 0.497 254 A N 1.220 124.027 122.820 -0.021 0.000 1.877 254 A HA -0.097 4.226 4.320 0.005 0.000 0.216 254 A C 2.935 180.449 177.584 -0.117 0.000 1.186 254 A CA 1.373 53.352 52.037 -0.097 0.000 0.620 254 A CB -0.867 18.042 19.000 -0.152 0.000 0.822 254 A HN 0.424 nan 8.150 nan 0.000 0.443 255 L N -0.856 120.302 121.223 -0.108 0.000 2.093 255 L HA -0.154 4.189 4.340 0.005 0.000 0.208 255 L C 3.011 179.841 176.870 -0.066 0.000 1.085 255 L CA 0.992 55.787 54.840 -0.076 0.000 0.755 255 L CB -0.585 41.448 42.059 -0.044 0.000 0.904 255 L HN 0.428 nan 8.230 nan 0.000 0.435 256 A N 0.969 123.737 122.820 -0.087 0.000 2.015 256 A HA -0.173 4.150 4.320 0.005 0.000 0.219 256 A C 2.301 179.832 177.584 -0.087 0.000 1.163 256 A CA 1.492 53.478 52.037 -0.085 0.000 0.646 256 A CB -0.442 18.494 19.000 -0.107 0.000 0.806 256 A HN 0.573 nan 8.150 nan 0.000 0.448 257 R N -1.813 118.621 120.500 -0.110 0.000 2.362 257 R HA 0.346 4.689 4.340 0.005 0.000 0.227 257 R C 1.047 177.326 176.300 -0.035 0.000 0.905 257 R CA 0.772 56.833 56.100 -0.065 0.000 1.067 257 R CB -0.412 29.850 30.300 -0.064 0.000 1.078 257 R HN 0.727 nan 8.270 nan 0.000 0.516 258 G N 0.881 109.653 108.800 -0.047 0.000 2.147 258 G HA2 -0.331 3.632 3.960 0.005 0.000 0.244 258 G HA3 -0.331 3.632 3.960 0.005 0.000 0.244 258 G C 0.302 175.177 174.900 -0.041 0.000 1.005 258 G CA 0.104 45.183 45.100 -0.035 0.000 0.713 258 G HN 0.698 nan 8.290 nan 0.000 0.515 259 A N 0.397 123.183 122.820 -0.056 0.000 2.546 259 A HA 0.496 4.819 4.320 0.005 0.000 0.243 259 A C 1.042 178.570 177.584 -0.093 0.000 1.063 259 A CA 0.869 52.868 52.037 -0.063 0.000 0.757 259 A CB 0.190 19.144 19.000 -0.078 0.000 0.991 259 A HN 1.344 nan 8.150 nan 0.000 0.503 260 K N 2.516 122.854 120.400 -0.103 0.000 2.448 260 K HA 0.335 4.658 4.320 0.005 0.000 0.278 260 K C -0.976 175.501 176.600 -0.205 0.000 1.009 260 K CA 0.303 56.493 56.287 -0.161 0.000 0.995 260 K CB 0.366 32.735 32.500 -0.217 0.000 0.917 260 K HN 0.489 nan 8.250 nan 0.000 0.481 261 I N 3.824 124.277 120.570 -0.195 0.000 2.362 261 I HA 0.111 4.284 4.170 0.005 0.000 0.289 261 I C 0.103 176.149 176.117 -0.119 0.000 0.994 261 I CA -0.892 60.314 61.300 -0.157 0.000 1.158 261 I CB 1.124 38.989 38.000 -0.224 0.000 1.315 261 I HN 0.680 nan 8.210 nan 0.000 0.451 262 Y N 4.883 125.151 120.300 -0.054 0.000 2.243 262 Y HA 0.303 4.855 4.550 0.005 0.000 0.293 262 Y C 1.214 177.106 175.900 -0.012 0.000 1.124 262 Y CA 0.866 58.942 58.100 -0.041 0.000 1.159 262 Y CB 0.225 38.642 38.460 -0.073 0.000 1.008 262 Y HN 0.671 nan 8.280 nan 0.000 0.527 263 A N -0.832 122.084 122.820 0.160 0.000 2.515 263 A HA 0.427 4.750 4.320 0.005 0.000 0.292 263 A C -1.557 176.069 177.584 0.069 0.000 1.065 263 A CA -0.841 51.264 52.037 0.113 0.000 0.641 263 A CB 0.756 19.804 19.000 0.080 0.000 1.306 263 A HN 0.040 nan 8.150 nan 0.000 0.441 264 E N 0.263 120.509 120.200 0.077 0.000 2.183 264 E HA 0.580 4.933 4.350 0.005 0.000 0.271 264 E C -1.299 175.313 176.600 0.021 0.000 0.919 264 E CA -0.635 55.794 56.400 0.048 0.000 0.781 264 E CB 1.728 31.491 29.700 0.105 0.000 1.140 264 E HN 0.471 nan 8.360 nan 0.000 0.402 265 V N 6.972 126.880 119.914 -0.010 0.000 2.389 265 V HA 0.091 4.214 4.120 0.005 0.000 0.264 265 V C 0.994 177.089 176.094 0.002 0.000 1.049 265 V CA 0.217 62.504 62.300 -0.021 0.000 0.932 265 V CB 0.357 32.143 31.823 -0.062 0.000 1.011 265 V HN 0.673 nan 8.190 nan 0.000 0.475 266 I N 1.980 122.561 120.570 0.019 0.000 4.139 266 I HA 0.660 4.833 4.170 0.005 0.000 0.320 266 I C 0.843 176.986 176.117 0.043 0.000 1.290 266 I CA 0.207 61.526 61.300 0.032 0.000 1.253 266 I CB 0.697 38.719 38.000 0.036 0.000 1.122 266 I HN 0.568 nan 8.210 nan 0.000 0.421 267 G N 0.220 109.051 108.800 0.052 0.000 2.660 267 G HA2 0.574 4.537 3.960 0.005 0.000 0.294 267 G HA3 0.574 4.537 3.960 0.005 0.000 0.294 267 G C -2.464 172.526 174.900 0.149 0.000 1.369 267 G CA -0.420 44.730 45.100 0.082 0.000 0.912 267 G HN 0.076 nan 8.290 nan 0.000 0.479 268 Y N 0.015 120.306 120.300 -0.014 0.000 2.390 268 Y HA 0.653 5.205 4.550 0.004 0.000 0.324 268 Y C -0.308 175.586 175.900 -0.011 0.000 1.151 268 Y CA -0.960 57.126 58.100 -0.023 0.000 1.053 268 Y CB 1.757 40.206 38.460 -0.019 0.000 1.277 268 Y HN 1.018 nan 8.280 nan 0.000 0.432 269 G N 4.908 113.631 108.800 -0.128 0.000 2.612 269 G HA2 0.729 4.692 3.960 0.005 0.000 0.298 269 G HA3 0.729 4.692 3.960 0.005 0.000 0.298 269 G C -1.820 172.913 174.900 -0.278 0.000 1.336 269 G CA -1.087 43.885 45.100 -0.213 0.000 0.953 269 G HN 0.537 nan 8.290 nan 0.000 0.482 270 M N 0.837 120.308 119.600 -0.216 0.000 2.484 270 M HA 0.634 5.117 4.480 0.005 0.000 0.289 270 M C -0.307 175.978 176.300 -0.025 0.000 1.206 270 M CA -0.679 54.553 55.300 -0.112 0.000 0.892 270 M CB 2.942 35.468 32.600 -0.123 0.000 1.712 270 M HN 0.849 nan 8.290 nan 0.000 0.462 271 S N 0.352 116.074 115.700 0.037 0.000 2.643 271 S HA 0.943 5.416 4.470 0.005 0.000 0.270 271 S C -1.008 173.628 174.600 0.061 0.000 1.166 271 S CA -0.717 57.503 58.200 0.033 0.000 0.815 271 S CB 1.822 65.030 63.200 0.014 0.000 1.139 271 S HN 0.988 nan 8.310 nan 0.000 0.472 272 G N -0.224 108.602 108.800 0.043 0.000 2.566 272 G HA2 0.548 4.511 3.960 0.005 0.000 0.311 272 G HA3 0.548 4.511 3.960 0.005 0.000 0.311 272 G C -0.506 174.420 174.900 0.045 0.000 1.322 272 G CA -0.652 44.481 45.100 0.055 0.000 0.969 272 G HN 0.567 nan 8.290 nan 0.000 0.490 273 D N 1.909 122.347 120.400 0.063 0.000 2.183 273 D HA 0.046 4.689 4.640 0.005 0.000 0.203 273 D C 2.189 178.556 176.300 0.111 0.000 0.969 273 D CA 1.489 55.533 54.000 0.073 0.000 0.842 273 D CB 0.032 40.904 40.800 0.120 0.000 0.957 273 D HN 0.903 nan 8.370 nan 0.000 0.484 274 A N -0.684 122.201 122.820 0.108 0.000 2.704 274 A HA -0.266 4.057 4.320 0.005 0.000 0.299 274 A C 0.864 178.557 177.584 0.182 0.000 1.507 274 A CA 1.093 53.192 52.037 0.104 0.000 0.776 274 A CB -2.207 16.836 19.000 0.071 0.000 1.027 274 A HN 0.370 nan 8.150 nan 0.000 0.475 275 F N -0.912 119.055 119.950 0.029 0.000 2.532 275 F HA 0.403 4.933 4.527 0.005 0.000 0.276 275 F C 0.779 176.640 175.800 0.102 0.000 0.911 275 F CA 1.408 59.438 58.000 0.050 0.000 1.196 275 F CB 0.425 39.451 39.000 0.044 0.000 1.087 275 F HN 0.601 nan 8.300 nan 0.000 0.775 276 H N 0.346 119.216 119.070 -0.333 0.000 3.064 276 H HA 0.271 4.830 4.556 0.005 0.000 0.352 276 H C 0.880 176.075 175.328 -0.223 0.000 1.260 276 H CA 0.190 55.949 56.048 -0.482 0.000 1.160 276 H CB 1.765 31.029 29.762 -0.830 0.000 1.879 276 H HN 0.227 nan 8.280 nan 0.000 0.544 277 I N 0.485 120.715 120.570 -0.568 0.000 2.454 277 I HA -0.091 4.082 4.170 0.005 0.000 0.254 277 I C 1.167 177.156 176.117 -0.214 0.000 1.156 277 I CA 2.110 63.222 61.300 -0.314 0.000 1.433 277 I CB -0.171 37.616 38.000 -0.356 0.000 1.082 277 I HN 0.525 nan 8.210 nan 0.000 0.432 278 T N -2.176 112.342 114.554 -0.060 0.000 3.010 278 T HA 0.506 4.859 4.350 0.005 0.000 0.253 278 T C 0.876 175.512 174.700 -0.106 0.000 0.939 278 T CA 0.266 62.104 62.100 -0.436 0.000 0.910 278 T CB -0.306 68.150 68.868 -0.686 0.000 1.226 278 T HN 0.335 nan 8.240 nan 0.000 0.508 279 A N 4.400 127.269 122.820 0.082 0.000 2.409 279 A HA 0.635 4.958 4.320 0.005 0.000 0.262 279 A C -2.261 175.450 177.584 0.212 0.000 1.113 279 A CA -1.472 50.549 52.037 -0.026 0.000 0.790 279 A CB -0.096 18.658 19.000 -0.410 0.000 1.046 279 A HN 0.377 nan 8.150 nan 0.000 0.496 280 P HA 0.135 nan 4.420 nan 0.000 0.271 280 P C 0.251 177.656 177.300 0.176 0.000 1.218 280 P CA 0.061 63.274 63.100 0.188 0.000 0.780 280 P CB 0.389 32.159 31.700 0.116 0.000 0.901 281 T N -1.813 112.756 114.554 0.025 0.000 2.934 281 T HA 0.167 4.520 4.350 0.005 0.000 0.306 281 T C 1.602 176.096 174.700 -0.343 0.000 1.042 281 T CA 0.356 62.191 62.100 -0.442 0.000 1.145 281 T CB -0.072 68.585 68.868 -0.353 0.000 0.982 281 T HN 0.521 nan 8.240 nan 0.000 0.544 282 E N 2.425 122.350 120.200 -0.458 0.000 2.118 282 E HA -0.143 4.210 4.350 0.005 0.000 0.195 282 E C 2.374 178.868 176.600 -0.177 0.000 0.992 282 E CA 1.777 58.035 56.400 -0.236 0.000 0.804 282 E CB -1.034 28.538 29.700 -0.212 0.000 0.741 282 E HN 1.025 nan 8.360 nan 0.000 0.458 283 S N -1.639 113.936 115.700 -0.208 0.000 2.527 283 S HA 0.342 4.815 4.470 0.005 0.000 0.222 283 S C 2.148 176.669 174.600 -0.133 0.000 0.985 283 S CA 1.066 59.177 58.200 -0.148 0.000 0.921 283 S CB -0.085 63.027 63.200 -0.145 0.000 0.772 283 S HN 1.699 nan 8.310 nan 0.000 0.529 284 G N 2.069 110.773 108.800 -0.159 0.000 2.187 284 G HA2 -0.403 3.560 3.960 0.005 0.000 0.261 284 G HA3 -0.403 3.560 3.960 0.005 0.000 0.261 284 G C 0.618 175.414 174.900 -0.174 0.000 1.000 284 G CA 0.894 45.889 45.100 -0.174 0.000 0.718 284 G HN 0.827 nan 8.290 nan 0.000 0.519 285 E N -0.223 119.888 120.200 -0.148 0.000 2.153 285 E HA 0.135 4.488 4.350 0.005 0.000 0.194 285 E C 2.428 178.959 176.600 -0.115 0.000 0.988 285 E CA 1.825 58.156 56.400 -0.115 0.000 0.811 285 E CB -0.978 28.665 29.700 -0.095 0.000 0.746 285 E HN 0.653 nan 8.360 nan 0.000 0.466 286 G N 0.829 109.549 108.800 -0.134 0.000 2.404 286 G HA2 -0.198 3.765 3.960 0.005 0.000 0.215 286 G HA3 -0.198 3.765 3.960 0.005 0.000 0.215 286 G C 1.803 176.601 174.900 -0.169 0.000 1.174 286 G CA 1.154 46.184 45.100 -0.116 0.000 0.780 286 G HN 0.493 nan 8.290 nan 0.000 0.537 287 A N 0.383 122.992 122.820 -0.351 0.000 1.908 287 A HA -0.156 4.167 4.320 0.005 0.000 0.218 287 A C 2.300 179.772 177.584 -0.187 0.000 1.181 287 A CA 2.191 53.896 52.037 -0.554 0.000 0.627 287 A CB -0.599 17.750 19.000 -1.084 0.000 0.818 287 A HN 0.489 nan 8.150 nan 0.000 0.445 288 Q N -0.528 119.184 119.800 -0.147 0.000 2.061 288 Q HA -0.210 4.133 4.340 0.005 0.000 0.204 288 Q C 2.300 178.280 176.000 -0.034 0.000 0.984 288 Q CA 1.783 57.547 55.803 -0.065 0.000 0.846 288 Q CB -0.140 28.558 28.738 -0.065 0.000 0.902 288 Q HN 0.670 nan 8.270 nan 0.000 0.421 289 R N -0.386 120.088 120.500 -0.044 0.000 2.096 289 R HA -0.128 4.215 4.340 0.005 0.000 0.235 289 R C 2.650 178.946 176.300 -0.007 0.000 1.127 289 R CA 1.134 57.219 56.100 -0.024 0.000 0.968 289 R CB -0.678 29.605 30.300 -0.028 0.000 0.861 289 R HN 0.419 nan 8.270 nan 0.000 0.440 290 C N 0.859 120.164 119.300 0.009 0.000 2.436 290 C HA -0.096 4.367 4.460 0.005 0.000 0.277 290 C C 2.597 177.619 174.990 0.052 0.000 1.241 290 C CA 0.925 59.971 59.018 0.046 0.000 1.721 290 C CB -0.695 27.130 27.740 0.141 0.000 2.043 290 C HN 0.461 nan 8.230 nan 0.000 0.472 291 M N -0.024 119.623 119.600 0.078 0.000 2.117 291 M HA -0.132 4.351 4.480 0.005 0.000 0.262 291 M C 2.112 178.430 176.300 0.030 0.000 1.065 291 M CA 1.681 57.021 55.300 0.067 0.000 1.114 291 M CB -0.526 32.122 32.600 0.080 0.000 1.361 291 M HN 0.325 nan 8.290 nan 0.000 0.408 292 V N 0.486 120.410 119.914 0.017 0.000 2.332 292 V HA -0.291 3.832 4.120 0.005 0.000 0.248 292 V C 2.612 178.707 176.094 0.002 0.000 1.055 292 V CA 2.110 64.414 62.300 0.006 0.000 1.038 292 V CB -1.176 30.646 31.823 -0.003 0.000 0.651 292 V HN 0.538 nan 8.190 nan 0.000 0.450 293 A N -0.261 122.557 122.820 -0.003 0.000 1.898 293 A HA -0.065 4.258 4.320 0.005 0.000 0.216 293 A C 2.413 179.991 177.584 -0.009 0.000 1.181 293 A CA 1.955 53.984 52.037 -0.014 0.000 0.620 293 A CB -0.717 18.262 19.000 -0.034 0.000 0.819 293 A HN 0.568 nan 8.150 nan 0.000 0.442 294 A N -0.200 122.621 122.820 0.001 0.000 1.898 294 A HA -0.010 4.313 4.320 0.005 0.000 0.216 294 A C 2.152 179.752 177.584 0.027 0.000 1.181 294 A CA 1.448 53.499 52.037 0.022 0.000 0.620 294 A CB -0.584 18.438 19.000 0.036 0.000 0.819 294 A HN 0.467 nan 8.150 nan 0.000 0.442 295 L N -0.645 120.590 121.223 0.020 0.000 2.093 295 L HA -0.171 4.172 4.340 0.005 0.000 0.208 295 L C 2.625 179.504 176.870 0.016 0.000 1.085 295 L CA 1.813 56.664 54.840 0.019 0.000 0.755 295 L CB -0.425 41.643 42.059 0.015 0.000 0.904 295 L HN 0.455 nan 8.230 nan 0.000 0.435 296 K N 0.475 120.881 120.400 0.012 0.000 2.026 296 K HA -0.245 4.078 4.320 0.005 0.000 0.208 296 K C 2.369 178.977 176.600 0.014 0.000 1.048 296 K CA 1.327 57.620 56.287 0.009 0.000 0.929 296 K CB 0.032 32.534 32.500 0.004 0.000 0.713 296 K HN -0.031 nan 8.250 nan 0.000 0.439 297 R N 0.816 121.326 120.500 0.017 0.000 2.091 297 R HA -0.083 4.260 4.340 0.005 0.000 0.238 297 R C 1.874 178.194 176.300 0.032 0.000 1.136 297 R CA 1.921 58.037 56.100 0.027 0.000 0.959 297 R CB -0.803 29.520 30.300 0.039 0.000 0.856 297 R HN 0.316 nan 8.270 nan 0.000 0.437 298 A N -0.969 121.870 122.820 0.033 0.000 2.119 298 A HA 0.189 4.512 4.320 0.005 0.000 0.217 298 A C 1.499 179.098 177.584 0.025 0.000 1.153 298 A CA 1.012 53.068 52.037 0.032 0.000 0.692 298 A CB -0.706 18.313 19.000 0.032 0.000 0.799 298 A HN 0.627 nan 8.150 nan 0.000 0.458 299 G N -0.464 108.348 108.800 0.020 0.000 2.198 299 G HA2 -0.229 3.734 3.960 0.005 0.000 0.257 299 G HA3 -0.229 3.734 3.960 0.005 0.000 0.257 299 G C 0.125 175.034 174.900 0.015 0.000 1.042 299 G CA 0.574 45.684 45.100 0.016 0.000 0.791 299 G HN 1.518 nan 8.290 nan 0.000 0.502 300 I N -2.780 117.799 120.570 0.015 0.000 2.957 300 I HA 0.916 5.089 4.170 0.005 0.000 0.310 300 I C 0.315 176.439 176.117 0.012 0.000 1.063 300 I CA -1.521 59.788 61.300 0.014 0.000 1.033 300 I CB 2.364 40.374 38.000 0.017 0.000 1.230 300 I HN 0.353 nan 8.210 nan 0.000 0.447 301 V N 0.107 120.027 119.914 0.010 0.000 2.994 301 V HA 0.604 4.727 4.120 0.005 0.000 0.318 301 V C -2.271 173.828 176.094 0.009 0.000 1.085 301 V CA -1.725 60.580 62.300 0.008 0.000 0.998 301 V CB 0.925 32.752 31.823 0.006 0.000 1.063 301 V HN 0.672 nan 8.190 nan 0.000 0.447 302 P HA -0.090 nan 4.420 nan 0.000 0.220 302 P C 1.091 178.396 177.300 0.008 0.000 1.148 302 P CA 1.594 64.698 63.100 0.007 0.000 0.803 302 P CB 0.097 31.799 31.700 0.004 0.000 0.782 303 D N -0.258 120.147 120.400 0.008 0.000 2.265 303 D HA -0.179 4.464 4.640 0.005 0.000 0.208 303 D C 1.417 177.725 176.300 0.013 0.000 0.977 303 D CA 1.069 55.074 54.000 0.009 0.000 0.871 303 D CB -0.167 40.637 40.800 0.007 0.000 0.925 303 D HN 0.265 nan 8.370 nan 0.000 0.485 304 E N -0.849 119.359 120.200 0.014 0.000 2.472 304 E HA 0.138 4.491 4.350 0.005 0.000 0.196 304 E C 0.261 176.876 176.600 0.026 0.000 1.033 304 E CA -0.212 56.199 56.400 0.018 0.000 0.886 304 E CB 0.669 30.379 29.700 0.017 0.000 0.944 304 E HN 0.364 nan 8.360 nan 0.000 0.492 305 I N 2.262 122.846 120.570 0.024 0.000 2.496 305 I HA -0.041 4.132 4.170 0.005 0.000 0.285 305 I C 0.742 176.885 176.117 0.043 0.000 1.080 305 I CA 0.050 61.368 61.300 0.030 0.000 1.404 305 I CB 0.736 38.745 38.000 0.016 0.000 1.403 305 I HN -0.040 nan 8.210 nan 0.000 0.539 306 D N 4.181 124.624 120.400 0.071 0.000 2.490 306 D HA -0.002 4.641 4.640 0.005 0.000 0.244 306 D C -0.366 176.035 176.300 0.168 0.000 0.979 306 D CA 1.032 55.093 54.000 0.102 0.000 0.924 306 D CB 0.446 41.309 40.800 0.106 0.000 1.075 306 D HN 0.404 nan 8.370 nan 0.000 0.488 307 Y N 0.852 121.170 120.300 0.030 0.000 2.442 307 Y HA 0.496 5.048 4.550 0.005 0.000 0.344 307 Y C -1.475 174.448 175.900 0.037 0.000 0.976 307 Y CA -1.083 57.039 58.100 0.037 0.000 1.040 307 Y CB 1.193 39.686 38.460 0.054 0.000 1.228 307 Y HN -0.264 nan 8.280 nan 0.000 0.451 308 I N 6.192 126.330 120.570 -0.720 0.000 2.389 308 I HA 0.266 4.439 4.170 0.005 0.000 0.288 308 I C -0.523 175.018 176.117 -0.959 0.000 0.999 308 I CA -0.807 60.121 61.300 -0.620 0.000 1.129 308 I CB 1.496 39.342 38.000 -0.257 0.000 1.288 308 I HN 0.604 nan 8.210 nan 0.000 0.444 309 N N 6.044 124.344 118.700 -0.667 0.000 2.469 309 N HA 0.355 5.098 4.740 0.005 0.000 0.239 309 N C -0.301 175.131 175.510 -0.129 0.000 1.053 309 N CA -0.163 52.710 53.050 -0.294 0.000 0.937 309 N CB 1.369 39.858 38.487 0.003 0.000 1.163 309 N HN 0.752 nan 8.380 nan 0.000 0.509 310 A N 2.710 125.499 122.820 -0.051 0.000 2.448 310 A HA 0.007 4.330 4.320 0.005 0.000 0.239 310 A C 1.270 178.852 177.584 -0.004 0.000 1.080 310 A CA -0.007 52.048 52.037 0.030 0.000 0.779 310 A CB 0.172 19.279 19.000 0.179 0.000 1.026 310 A HN 0.923 nan 8.150 nan 0.000 0.499 311 H N 1.292 120.288 119.070 -0.124 0.000 2.293 311 H HA 0.071 4.630 4.556 0.005 0.000 0.300 311 H C 1.520 176.757 175.328 -0.152 0.000 1.082 311 H CA 1.953 57.887 56.048 -0.190 0.000 1.308 311 H CB -0.614 29.038 29.762 -0.183 0.000 1.375 311 H HN 1.266 nan 8.280 nan 0.000 0.495 312 G N 0.472 109.196 108.800 -0.127 0.000 2.266 312 G HA2 -0.306 3.657 3.960 0.005 0.000 0.269 312 G HA3 -0.306 3.657 3.960 0.005 0.000 0.269 312 G C 0.926 175.579 174.900 -0.411 0.000 0.863 312 G CA 0.962 45.884 45.100 -0.296 0.000 1.268 312 G HN 0.826 nan 8.290 nan 0.000 0.426 313 T N -2.253 112.031 114.554 -0.450 0.000 3.100 313 T HA 0.404 4.757 4.350 0.005 0.000 0.253 313 T C 1.322 175.945 174.700 -0.128 0.000 1.118 313 T CA 1.058 62.922 62.100 -0.394 0.000 1.058 313 T CB 0.323 68.934 68.868 -0.427 0.000 0.953 313 T HN 1.827 nan 8.240 nan 0.000 0.515 314 S N 0.867 116.473 115.700 -0.158 0.000 3.808 314 S HA -0.131 4.342 4.470 0.005 0.000 0.312 314 S C 0.279 174.879 174.600 0.000 0.000 1.134 314 S CA 0.622 58.770 58.200 -0.087 0.000 0.884 314 S CB -2.016 61.162 63.200 -0.037 0.000 0.918 314 S HN 1.218 nan 8.310 nan 0.000 0.523 315 T N -1.434 113.127 114.554 0.012 0.000 2.910 315 T HA 0.711 5.064 4.350 0.005 0.000 0.287 315 T C 1.521 176.250 174.700 0.048 0.000 1.050 315 T CA -0.698 61.447 62.100 0.074 0.000 1.011 315 T CB 0.823 69.790 68.868 0.165 0.000 1.195 315 T HN -0.012 nan 8.240 nan 0.000 0.540 316 M N 0.724 120.363 119.600 0.065 0.000 2.195 316 M HA -0.016 4.467 4.480 0.005 0.000 0.260 316 M C 2.522 178.859 176.300 0.062 0.000 1.066 316 M CA 1.793 57.126 55.300 0.054 0.000 1.089 316 M CB -2.052 30.579 32.600 0.052 0.000 1.377 316 M HN 0.949 nan 8.290 nan 0.000 0.411 317 A N -0.060 122.813 122.820 0.087 0.000 2.178 317 A HA -0.151 4.172 4.320 0.005 0.000 0.218 317 A C 1.649 179.294 177.584 0.101 0.000 1.157 317 A CA 1.410 53.508 52.037 0.102 0.000 0.689 317 A CB -0.706 18.387 19.000 0.155 0.000 0.787 317 A HN 0.401 nan 8.150 nan 0.000 0.465 318 D N 0.160 120.592 120.400 0.053 0.000 2.158 318 D HA -0.155 4.488 4.640 0.005 0.000 0.197 318 D C 2.271 178.677 176.300 0.177 0.000 0.995 318 D CA 2.131 56.140 54.000 0.015 0.000 0.846 318 D CB -0.610 40.049 40.800 -0.235 0.000 0.941 318 D HN 0.648 nan 8.370 nan 0.000 0.456 319 T N -1.333 113.306 114.554 0.140 0.000 2.951 319 T HA 0.005 4.358 4.350 0.005 0.000 0.268 319 T C 2.291 177.047 174.700 0.094 0.000 1.073 319 T CA 0.312 62.497 62.100 0.142 0.000 1.134 319 T CB -0.393 68.533 68.868 0.097 0.000 0.884 319 T HN 0.142 nan 8.240 nan 0.000 0.479 320 I N 1.566 122.177 120.570 0.068 0.000 2.179 320 I HA -0.129 4.044 4.170 0.005 0.000 0.242 320 I C 2.934 179.067 176.117 0.028 0.000 1.088 320 I CA 1.791 63.105 61.300 0.024 0.000 1.357 320 I CB -0.449 37.550 38.000 -0.001 0.000 1.051 320 I HN 0.344 nan 8.210 nan 0.000 0.409 321 E N 1.198 121.449 120.200 0.085 0.000 2.058 321 E HA -0.290 4.063 4.350 0.005 0.000 0.194 321 E C 2.255 178.935 176.600 0.134 0.000 0.997 321 E CA 1.480 57.958 56.400 0.129 0.000 0.801 321 E CB -0.076 29.798 29.700 0.291 0.000 0.746 321 E HN 0.306 nan 8.360 nan 0.000 0.450 322 L N 0.654 121.979 121.223 0.169 0.000 2.012 322 L HA -0.084 4.259 4.340 0.005 0.000 0.210 322 L C 2.243 179.134 176.870 0.034 0.000 1.073 322 L CA 2.523 57.419 54.840 0.094 0.000 0.748 322 L CB -1.023 41.088 42.059 0.087 0.000 0.891 322 L HN 0.220 nan 8.230 nan 0.000 0.431 323 G N -1.198 107.620 108.800 0.030 0.000 2.418 323 G HA2 -0.255 3.708 3.960 0.005 0.000 0.217 323 G HA3 -0.255 3.708 3.960 0.005 0.000 0.217 323 G C 1.593 176.487 174.900 -0.010 0.000 1.158 323 G CA 0.880 45.981 45.100 0.002 0.000 0.771 323 G HN 0.663 nan 8.290 nan 0.000 0.545 324 A N 0.069 122.880 122.820 -0.016 0.000 1.898 324 A HA 0.098 4.421 4.320 0.005 0.000 0.216 324 A C 2.608 180.187 177.584 -0.007 0.000 1.181 324 A CA 1.777 53.793 52.037 -0.034 0.000 0.620 324 A CB -0.629 18.320 19.000 -0.084 0.000 0.819 324 A HN 0.255 nan 8.150 nan 0.000 0.442 325 V N 0.251 120.177 119.914 0.019 0.000 2.343 325 V HA -0.295 3.828 4.120 0.005 0.000 0.247 325 V C 2.400 178.494 176.094 0.001 0.000 1.051 325 V CA 2.349 64.662 62.300 0.023 0.000 1.036 325 V CB -0.910 30.934 31.823 0.034 0.000 0.654 325 V HN 0.647 nan 8.190 nan 0.000 0.451 326 E N -0.218 119.978 120.200 -0.007 0.000 2.085 326 E HA -0.233 4.120 4.350 0.005 0.000 0.194 326 E C 2.477 179.069 176.600 -0.012 0.000 0.994 326 E CA 1.234 57.626 56.400 -0.014 0.000 0.801 326 E CB -0.194 29.496 29.700 -0.017 0.000 0.743 326 E HN 0.543 nan 8.360 nan 0.000 0.453 327 R N 0.300 120.792 120.500 -0.014 0.000 2.092 327 R HA -0.073 4.270 4.340 0.005 0.000 0.231 327 R C 2.434 178.727 176.300 -0.012 0.000 1.119 327 R CA 0.870 56.961 56.100 -0.015 0.000 0.970 327 R CB -0.230 30.057 30.300 -0.022 0.000 0.864 327 R HN 0.062 nan 8.270 nan 0.000 0.440 328 V N 0.969 120.878 119.914 -0.008 0.000 2.358 328 V HA -0.182 3.941 4.120 0.005 0.000 0.246 328 V C 2.282 178.374 176.094 -0.002 0.000 1.047 328 V CA 1.923 64.221 62.300 -0.003 0.000 1.035 328 V CB -0.172 31.654 31.823 0.006 0.000 0.658 328 V HN 0.302 nan 8.190 nan 0.000 0.452 329 V N -2.169 117.743 119.914 -0.003 0.000 3.506 329 V HA 0.504 4.627 4.120 0.005 0.000 0.263 329 V C 1.421 177.513 176.094 -0.005 0.000 1.203 329 V CA 0.712 63.010 62.300 -0.003 0.000 1.133 329 V CB -0.725 31.095 31.823 -0.005 0.000 0.802 329 V HN 0.634 nan 8.190 nan 0.000 0.459 330 G N 2.544 111.340 108.800 -0.007 0.000 2.634 330 G HA2 -0.437 3.526 3.960 0.005 0.000 0.309 330 G HA3 -0.437 3.526 3.960 0.005 0.000 0.309 330 G C 1.001 175.897 174.900 -0.007 0.000 1.265 330 G CA 1.002 46.097 45.100 -0.007 0.000 0.998 330 G HN 0.865 nan 8.290 nan 0.000 0.551 331 E N 1.443 121.639 120.200 -0.005 0.000 2.333 331 E HA 0.081 4.434 4.350 0.005 0.000 0.198 331 E C 2.417 179.015 176.600 -0.004 0.000 1.007 331 E CA 1.823 58.220 56.400 -0.005 0.000 0.845 331 E CB -0.620 29.078 29.700 -0.004 0.000 0.766 331 E HN 1.283 nan 8.360 nan 0.000 0.507 332 A N 1.471 124.290 122.820 -0.003 0.000 2.172 332 A HA 0.218 4.541 4.320 0.005 0.000 0.216 332 A C 2.416 179.999 177.584 -0.003 0.000 1.154 332 A CA 1.162 53.199 52.037 -0.000 0.000 0.701 332 A CB -0.483 18.518 19.000 0.002 0.000 0.789 332 A HN 0.391 nan 8.150 nan 0.000 0.465 333 A N 0.382 123.197 122.820 -0.007 0.000 1.903 333 A HA -0.023 4.300 4.320 0.005 0.000 0.219 333 A C 2.455 180.032 177.584 -0.012 0.000 1.191 333 A CA 2.269 54.298 52.037 -0.013 0.000 0.638 333 A CB -1.042 17.947 19.000 -0.018 0.000 0.823 333 A HN 1.172 nan 8.150 nan 0.000 0.451 334 A N 0.151 122.965 122.820 -0.009 0.000 2.067 334 A HA -0.104 4.219 4.320 0.005 0.000 0.219 334 A C 1.919 179.502 177.584 -0.002 0.000 1.158 334 A CA 1.697 53.729 52.037 -0.008 0.000 0.661 334 A CB -0.424 18.573 19.000 -0.006 0.000 0.801 334 A HN 0.754 nan 8.150 nan 0.000 0.452 335 K N -0.828 119.574 120.400 0.003 0.000 2.372 335 K HA 0.384 4.707 4.320 0.005 0.000 0.200 335 K C -0.212 176.400 176.600 0.020 0.000 1.022 335 K CA -0.202 56.091 56.287 0.011 0.000 1.125 335 K CB 0.032 32.539 32.500 0.012 0.000 0.855 335 K HN 0.379 nan 8.250 nan 0.000 0.524 336 I N 1.745 122.324 120.570 0.015 0.000 2.392 336 I HA 0.115 4.288 4.170 0.005 0.000 0.295 336 I C -0.381 175.757 176.117 0.034 0.000 0.985 336 I CA -0.814 60.501 61.300 0.026 0.000 1.221 336 I CB 1.967 39.971 38.000 0.006 0.000 1.366 336 I HN 0.033 nan 8.210 nan 0.000 0.467 337 S N 7.117 122.868 115.700 0.085 0.000 2.462 337 S HA 0.597 5.070 4.470 0.005 0.000 0.294 337 S C -0.499 174.170 174.600 0.115 0.000 1.144 337 S CA -0.591 57.683 58.200 0.123 0.000 1.088 337 S CB 1.186 64.506 63.200 0.200 0.000 1.009 337 S HN 0.546 nan 8.310 nan 0.000 0.484 338 M N 3.962 123.584 119.600 0.037 0.000 2.204 338 M HA 0.483 4.966 4.480 0.005 0.000 0.293 338 M C -0.939 175.379 176.300 0.030 0.000 0.994 338 M CA -0.203 55.062 55.300 -0.058 0.000 0.925 338 M CB 1.252 33.786 32.600 -0.109 0.000 1.577 338 M HN 0.723 nan 8.290 nan 0.000 0.439 339 S N 2.381 118.148 115.700 0.113 0.000 2.627 339 S HA 0.735 5.208 4.470 0.005 0.000 0.283 339 S C -0.975 173.741 174.600 0.193 0.000 1.127 339 S CA -0.819 57.496 58.200 0.193 0.000 0.863 339 S CB 2.020 65.362 63.200 0.237 0.000 1.121 339 S HN 0.677 nan 8.310 nan 0.000 0.479 340 S N 0.707 116.523 115.700 0.194 0.000 2.530 340 S HA 0.445 4.918 4.470 0.005 0.000 0.322 340 S C 0.884 175.529 174.600 0.075 0.000 1.085 340 S CA -0.134 58.132 58.200 0.110 0.000 1.096 340 S CB 0.466 63.682 63.200 0.027 0.000 0.988 340 S HN 0.959 nan 8.310 nan 0.000 0.466 341 T N 2.514 117.129 114.554 0.102 0.000 3.118 341 T HA 0.114 4.467 4.350 0.005 0.000 0.260 341 T C 1.265 176.004 174.700 0.066 0.000 1.139 341 T CA 0.284 62.435 62.100 0.085 0.000 1.085 341 T CB -0.235 68.743 68.868 0.184 0.000 0.934 341 T HN 0.658 nan 8.240 nan 0.000 0.518 342 K N 1.969 122.376 120.400 0.013 0.000 2.360 342 K HA -0.057 4.266 4.320 0.005 0.000 0.201 342 K C 2.594 179.182 176.600 -0.020 0.000 1.046 342 K CA 1.278 57.546 56.287 -0.032 0.000 0.945 342 K CB -0.240 32.170 32.500 -0.150 0.000 0.750 342 K HN 0.615 nan 8.250 nan 0.000 0.464 343 S N 0.006 115.695 115.700 -0.018 0.000 2.442 343 S HA -0.083 4.390 4.470 0.005 0.000 0.236 343 S C 1.879 176.475 174.600 -0.005 0.000 1.007 343 S CA 1.343 59.535 58.200 -0.012 0.000 0.965 343 S CB 0.051 63.247 63.200 -0.007 0.000 0.773 343 S HN 0.077 nan 8.310 nan 0.000 0.504 344 S N 1.451 117.147 115.700 -0.006 0.000 2.591 344 S HA 0.373 4.846 4.470 0.005 0.000 0.235 344 S C 1.589 176.195 174.600 0.011 0.000 1.074 344 S CA 0.408 58.599 58.200 -0.014 0.000 0.925 344 S CB -0.117 63.048 63.200 -0.058 0.000 0.818 344 S HN 0.773 nan 8.310 nan 0.000 0.535 345 I N -1.029 119.566 120.570 0.042 0.000 4.154 345 I HA 0.554 4.727 4.170 0.005 0.000 0.334 345 I C 0.822 176.967 176.117 0.047 0.000 1.371 345 I CA -0.110 61.226 61.300 0.060 0.000 1.110 345 I CB -0.123 37.953 38.000 0.128 0.000 1.085 345 I HN 0.289 nan 8.210 nan 0.000 0.398 346 G N 2.330 111.154 108.800 0.040 0.000 2.645 346 G HA2 -0.331 3.632 3.960 0.005 0.000 0.239 346 G HA3 -0.331 3.632 3.960 0.005 0.000 0.239 346 G C -0.722 174.203 174.900 0.041 0.000 1.331 346 G CA 0.224 45.354 45.100 0.049 0.000 0.890 346 G HN 0.692 nan 8.290 nan 0.000 0.572 347 H N 0.459 119.463 119.070 -0.110 0.000 2.641 347 H HA 0.550 5.109 4.556 0.005 0.000 0.295 347 H C 1.009 176.190 175.328 -0.245 0.000 1.070 347 H CA -1.033 54.848 56.048 -0.278 0.000 1.257 347 H CB 0.647 30.034 29.762 -0.624 0.000 1.393 347 H HN 0.328 nan 8.280 nan 0.000 0.464 348 L N 6.741 127.999 121.223 0.058 0.000 2.645 348 L HA 0.045 4.388 4.340 0.005 0.000 0.235 348 L C 1.363 178.133 176.870 -0.167 0.000 1.150 348 L CA 0.515 55.312 54.840 -0.071 0.000 0.911 348 L CB -1.049 40.980 42.059 -0.051 0.000 1.077 348 L HN 0.745 nan 8.230 nan 0.000 0.438 349 L N -1.492 119.500 121.223 -0.386 0.000 5.323 349 L HA -0.405 3.938 4.340 0.005 0.000 0.053 349 L C 1.850 178.622 176.870 -0.165 0.000 3.097 349 L CA 1.287 55.811 54.840 -0.526 0.000 1.447 349 L CB -1.869 39.877 42.059 -0.521 0.000 2.992 349 L HN 0.264 nan 8.230 nan 0.000 0.968 350 G N -1.116 107.605 108.800 -0.132 0.000 2.509 350 G HA2 0.110 4.073 3.960 0.005 0.000 0.218 350 G HA3 0.110 4.073 3.960 0.005 0.000 0.218 350 G C 1.231 176.103 174.900 -0.047 0.000 1.124 350 G CA 1.183 46.245 45.100 -0.064 0.000 0.776 350 G HN 0.843 nan 8.290 nan 0.000 0.547 351 A N 0.305 123.091 122.820 -0.056 0.000 2.195 351 A HA 0.652 4.975 4.320 0.005 0.000 0.210 351 A C 2.547 180.085 177.584 -0.077 0.000 1.165 351 A CA 1.256 53.258 52.037 -0.059 0.000 0.806 351 A CB -0.198 18.771 19.000 -0.051 0.000 0.847 351 A HN 0.486 nan 8.150 nan 0.000 0.482 352 A N 0.170 122.962 122.820 -0.046 0.000 1.883 352 A HA 0.040 4.363 4.320 0.005 0.000 0.217 352 A C 2.339 179.873 177.584 -0.083 0.000 1.186 352 A CA 1.966 53.980 52.037 -0.037 0.000 0.624 352 A CB -1.341 17.684 19.000 0.042 0.000 0.822 352 A HN 0.728 nan 8.150 nan 0.000 0.444 353 G N -0.990 107.766 108.800 -0.074 0.000 2.432 353 G HA2 0.056 4.019 3.960 0.005 0.000 0.219 353 G HA3 0.056 4.019 3.960 0.005 0.000 0.219 353 G C 1.626 176.446 174.900 -0.133 0.000 1.135 353 G CA 1.414 46.453 45.100 -0.101 0.000 0.767 353 G HN 0.804 nan 8.290 nan 0.000 0.550 354 A N 1.047 123.784 122.820 -0.139 0.000 1.874 354 A HA 0.463 4.786 4.320 0.005 0.000 0.214 354 A C 2.799 180.228 177.584 -0.257 0.000 1.189 354 A CA 1.782 53.717 52.037 -0.171 0.000 0.615 354 A CB -0.744 18.173 19.000 -0.137 0.000 0.830 354 A HN 0.669 nan 8.150 nan 0.000 0.443 355 A N 0.175 122.815 122.820 -0.300 0.000 1.908 355 A HA -0.203 4.120 4.320 0.005 0.000 0.218 355 A C 1.878 179.029 177.584 -0.722 0.000 1.181 355 A CA 1.833 53.543 52.037 -0.545 0.000 0.627 355 A CB -0.541 18.182 19.000 -0.462 0.000 0.818 355 A HN 0.631 nan 8.150 nan 0.000 0.445 356 E N -0.388 119.602 120.200 -0.350 0.000 2.208 356 E HA 0.050 4.403 4.350 0.005 0.000 0.193 356 E C 2.228 178.773 176.600 -0.091 0.000 0.988 356 E CA 0.659 56.980 56.400 -0.130 0.000 0.828 356 E CB -0.240 29.451 29.700 -0.015 0.000 0.763 356 E HN 0.622 nan 8.360 nan 0.000 0.478 357 A N 0.939 123.664 122.820 -0.158 0.000 1.902 357 A HA -0.152 4.171 4.320 0.005 0.000 0.217 357 A C 2.471 179.951 177.584 -0.174 0.000 1.181 357 A CA 1.136 53.091 52.037 -0.137 0.000 0.623 357 A CB -0.662 18.244 19.000 -0.156 0.000 0.818 357 A HN 0.119 nan 8.150 nan 0.000 0.443 358 V N -0.811 118.932 119.914 -0.285 0.000 2.295 358 V HA -0.247 3.876 4.120 0.005 0.000 0.246 358 V C 2.357 178.309 176.094 -0.236 0.000 1.049 358 V CA 2.072 64.172 62.300 -0.333 0.000 1.024 358 V CB -1.048 30.524 31.823 -0.417 0.000 0.648 358 V HN 0.539 nan 8.190 nan 0.000 0.447 359 F N 0.881 120.750 119.950 -0.134 0.000 2.171 359 F HA -0.112 4.418 4.527 0.005 0.000 0.300 359 F C 2.704 178.459 175.800 -0.075 0.000 1.090 359 F CA 1.305 59.253 58.000 -0.087 0.000 1.293 359 F CB -1.425 37.692 39.000 0.195 0.000 1.013 359 F HN 0.078 nan 8.300 nan 0.000 0.486 360 S N -0.674 115.150 115.700 0.207 0.000 2.382 360 S HA -0.155 4.318 4.470 0.005 0.000 0.228 360 S C 2.117 176.753 174.600 0.061 0.000 1.027 360 S CA 1.689 60.023 58.200 0.222 0.000 0.991 360 S CB -0.595 62.712 63.200 0.178 0.000 0.823 360 S HN 0.389 nan 8.310 nan 0.000 0.469 361 T N 2.818 117.332 114.554 -0.066 0.000 2.777 361 T HA 0.066 4.419 4.350 0.005 0.000 0.266 361 T C 1.724 176.316 174.700 -0.180 0.000 1.040 361 T CA 0.915 62.944 62.100 -0.120 0.000 1.141 361 T CB -0.369 68.367 68.868 -0.221 0.000 0.868 361 T HN 0.265 nan 8.240 nan 0.000 0.444 362 L N 0.759 121.739 121.223 -0.406 0.000 2.141 362 L HA -0.003 4.340 4.340 0.005 0.000 0.209 362 L C 3.018 179.688 176.870 -0.333 0.000 1.094 362 L CA 0.877 55.314 54.840 -0.671 0.000 0.763 362 L CB -0.661 40.348 42.059 -1.751 0.000 0.908 362 L HN 0.228 nan 8.230 nan 0.000 0.437 363 A N 0.524 123.260 122.820 -0.140 0.000 1.908 363 A HA -0.189 4.134 4.320 0.005 0.000 0.218 363 A C 2.220 179.830 177.584 0.044 0.000 1.181 363 A CA 1.580 53.658 52.037 0.068 0.000 0.627 363 A CB -0.594 18.336 19.000 -0.117 0.000 0.818 363 A HN 0.350 nan 8.150 nan 0.000 0.445 364 I N -1.226 119.364 120.570 0.034 0.000 2.202 364 I HA -0.227 3.946 4.170 0.005 0.000 0.242 364 I C 2.715 178.864 176.117 0.054 0.000 1.091 364 I CA 1.573 62.905 61.300 0.053 0.000 1.368 364 I CB -0.328 37.709 38.000 0.061 0.000 1.058 364 I HN 0.354 nan 8.210 nan 0.000 0.410 365 R N 0.816 121.343 120.500 0.045 0.000 2.091 365 R HA -0.202 4.141 4.340 0.005 0.000 0.238 365 R C 1.002 177.348 176.300 0.076 0.000 1.136 365 R CA 2.030 58.168 56.100 0.063 0.000 0.959 365 R CB -0.063 30.285 30.300 0.080 0.000 0.856 365 R HN 0.295 nan 8.270 nan 0.000 0.437 366 D N -0.068 120.399 120.400 0.111 0.000 2.369 366 D HA 0.064 4.707 4.640 0.005 0.000 0.211 366 D C -0.406 175.964 176.300 0.117 0.000 1.077 366 D CA 0.059 54.153 54.000 0.157 0.000 0.842 366 D CB 0.128 41.120 40.800 0.319 0.000 0.947 366 D HN 0.173 nan 8.370 nan 0.000 0.509 367 N N 0.857 119.609 118.700 0.086 0.000 2.688 367 N HA -0.225 4.518 4.740 0.005 0.000 0.258 367 N C -0.460 175.070 175.510 0.034 0.000 1.016 367 N CA 0.538 53.618 53.050 0.051 0.000 0.747 367 N CB -0.925 37.585 38.487 0.039 0.000 0.895 367 N HN 0.407 nan 8.380 nan 0.000 0.543 368 I N -0.754 119.837 120.570 0.035 0.000 2.644 368 I HA 0.480 4.653 4.170 0.005 0.000 0.291 368 I C -0.876 175.167 176.117 -0.124 0.000 1.180 368 I CA -0.700 60.583 61.300 -0.027 0.000 1.040 368 I CB 1.718 39.703 38.000 -0.025 0.000 1.255 368 I HN 0.136 nan 8.210 nan 0.000 0.422 369 A N 8.563 131.259 122.820 -0.207 0.000 2.276 369 A HA 0.740 5.063 4.320 0.005 0.000 0.300 369 A C -2.658 174.767 177.584 -0.265 0.000 1.235 369 A CA -1.544 50.258 52.037 -0.393 0.000 0.867 369 A CB 0.046 18.920 19.000 -0.210 0.000 1.137 369 A HN 0.428 nan 8.150 nan 0.000 0.527 370 P HA 0.211 nan 4.420 nan 0.000 0.268 370 P C 0.092 177.333 177.300 -0.099 0.000 1.208 370 P CA 0.229 63.191 63.100 -0.231 0.000 0.777 370 P CB 0.638 32.233 31.700 -0.175 0.000 0.875 371 A N 2.082 124.832 122.820 -0.116 0.000 2.332 371 A HA 0.390 4.713 4.320 0.005 0.000 0.258 371 A C 0.036 177.609 177.584 -0.018 0.000 1.087 371 A CA 0.072 52.075 52.037 -0.057 0.000 0.802 371 A CB -0.291 18.671 19.000 -0.064 0.000 1.042 371 A HN 0.484 nan 8.150 nan 0.000 0.489 372 T N 3.098 117.649 114.554 -0.004 0.000 2.747 372 T HA 0.403 4.756 4.350 0.005 0.000 0.301 372 T C 0.252 174.927 174.700 -0.042 0.000 0.952 372 T CA -0.025 62.082 62.100 0.012 0.000 0.983 372 T CB -0.371 68.545 68.868 0.080 0.000 0.930 372 T HN 0.409 nan 8.240 nan 0.000 0.494 373 L N 3.615 124.827 121.223 -0.018 0.000 2.467 373 L HA 0.171 4.514 4.340 0.005 0.000 0.270 373 L C 0.956 177.834 176.870 0.014 0.000 1.205 373 L CA -0.323 54.523 54.840 0.009 0.000 0.828 373 L CB 0.085 42.153 42.059 0.014 0.000 1.101 373 L HN 0.720 nan 8.230 nan 0.000 0.479 374 N N 0.197 118.949 118.700 0.087 0.000 2.878 374 N HA -0.186 4.557 4.740 0.005 0.000 0.247 374 N C -0.280 175.271 175.510 0.069 0.000 1.021 374 N CA 0.526 53.638 53.050 0.103 0.000 0.873 374 N CB -0.960 37.560 38.487 0.055 0.000 1.128 374 N HN 0.350 nan 8.380 nan 0.000 0.571 375 L N 2.188 123.363 121.223 -0.080 0.000 2.423 375 L HA 0.205 4.548 4.340 0.005 0.000 0.249 375 L C 0.932 177.783 176.870 -0.033 0.000 1.276 375 L CA 0.463 55.241 54.840 -0.103 0.000 1.199 375 L CB -0.030 41.928 42.059 -0.168 0.000 1.407 375 L HN -0.025 nan 8.230 nan 0.000 0.410 376 D N 0.994 121.477 120.400 0.137 0.000 2.162 376 D HA 0.023 4.666 4.640 0.005 0.000 0.203 376 D C 0.046 176.415 176.300 0.115 0.000 0.967 376 D CA 1.080 55.199 54.000 0.197 0.000 0.840 376 D CB 0.339 41.222 40.800 0.138 0.000 0.972 376 D HN 0.459 nan 8.370 nan 0.000 0.482 377 N N 1.053 119.798 118.700 0.075 0.000 2.675 377 N HA 0.212 4.955 4.740 0.005 0.000 0.254 377 N C -2.829 172.712 175.510 0.051 0.000 1.224 377 N CA -0.928 52.155 53.050 0.056 0.000 0.777 377 N CB 2.341 40.856 38.487 0.047 0.000 1.256 377 N HN -0.099 nan 8.380 nan 0.000 0.531 378 P HA 0.012 nan 4.420 nan 0.000 0.264 378 P C 0.570 177.902 177.300 0.053 0.000 1.183 378 P CA 0.075 63.207 63.100 0.054 0.000 0.763 378 P CB 0.911 32.627 31.700 0.027 0.000 0.807 379 A N 2.944 125.808 122.820 0.074 0.000 2.016 379 A HA 0.308 4.631 4.320 0.005 0.000 0.217 379 A C 1.040 178.653 177.584 0.050 0.000 1.162 379 A CA 1.578 53.652 52.037 0.062 0.000 0.662 379 A CB -0.464 18.581 19.000 0.075 0.000 0.812 379 A HN 0.619 nan 8.150 nan 0.000 0.450 380 A N -0.828 122.022 122.820 0.049 0.000 2.423 380 A HA 0.649 4.972 4.320 0.005 0.000 0.304 380 A C -0.920 176.669 177.584 0.009 0.000 1.104 380 A CA -0.662 51.392 52.037 0.029 0.000 0.757 380 A CB 0.863 19.883 19.000 0.034 0.000 1.313 380 A HN 0.156 nan 8.150 nan 0.000 0.423 381 Q N 0.621 120.422 119.800 0.001 0.000 2.256 381 Q HA 0.578 4.921 4.340 0.005 0.000 0.254 381 Q C -0.572 175.416 176.000 -0.019 0.000 0.916 381 Q CA 0.029 55.827 55.803 -0.008 0.000 0.932 381 Q CB 1.720 30.455 28.738 -0.004 0.000 1.207 381 Q HN 0.759 nan 8.270 nan 0.000 0.426 382 T N 0.773 115.308 114.554 -0.032 0.000 2.889 382 T HA 0.362 4.715 4.350 0.005 0.000 0.315 382 T C 0.331 175.007 174.700 -0.040 0.000 1.291 382 T CA -0.524 61.551 62.100 -0.043 0.000 1.028 382 T CB 1.156 69.981 68.868 -0.072 0.000 1.235 382 T HN 0.604 nan 8.240 nan 0.000 0.491 383 R N 1.740 122.219 120.500 -0.035 0.000 2.240 383 R HA 0.279 4.622 4.340 0.005 0.000 0.203 383 R C 0.673 176.952 176.300 -0.036 0.000 1.011 383 R CA 0.315 56.397 56.100 -0.029 0.000 1.007 383 R CB -0.104 30.183 30.300 -0.021 0.000 0.911 383 R HN 0.568 nan 8.270 nan 0.000 0.468 384 I N 2.344 122.882 120.570 -0.052 0.000 2.710 384 I HA -0.112 4.061 4.170 0.005 0.000 0.286 384 I C 0.314 176.390 176.117 -0.067 0.000 1.181 384 I CA 0.011 61.275 61.300 -0.061 0.000 1.430 384 I CB 0.198 38.144 38.000 -0.090 0.000 1.367 384 I HN -0.023 nan 8.210 nan 0.000 0.577 385 D N 6.956 127.331 120.400 -0.042 0.000 2.338 385 D HA 0.113 4.756 4.640 0.005 0.000 0.255 385 D C 0.521 176.791 176.300 -0.050 0.000 1.237 385 D CA 0.070 54.050 54.000 -0.034 0.000 0.883 385 D CB 0.685 41.483 40.800 -0.003 0.000 1.087 385 D HN 0.398 nan 8.370 nan 0.000 0.485 386 L N 3.454 124.625 121.223 -0.087 0.000 2.612 386 L HA 0.068 4.411 4.340 0.005 0.000 0.230 386 L C 0.527 177.369 176.870 -0.045 0.000 1.140 386 L CA -0.351 54.419 54.840 -0.118 0.000 0.896 386 L CB -0.058 41.869 42.059 -0.220 0.000 1.065 386 L HN 0.361 nan 8.230 nan 0.000 0.447 387 V N -0.646 119.252 119.914 -0.027 0.000 5.616 387 V HA -0.172 3.951 4.120 0.005 0.000 0.301 387 V C -2.066 173.995 176.094 -0.055 0.000 0.564 387 V CA -0.241 62.049 62.300 -0.015 0.000 0.653 387 V CB -2.069 29.769 31.823 0.025 0.000 0.372 387 V HN 0.352 nan 8.190 nan 0.000 1.029 388 P HA 0.158 nan 4.420 nan 0.000 0.268 388 P C 1.041 178.214 177.300 -0.211 0.000 1.204 388 P CA 1.067 64.000 63.100 -0.278 0.000 0.768 388 P CB 0.677 32.163 31.700 -0.357 0.000 0.842 389 H N -0.274 118.794 119.070 -0.004 0.000 4.912 389 H HA -0.187 4.372 4.556 0.005 0.000 0.078 389 H C 0.403 175.707 175.328 -0.040 0.000 0.572 389 H CA 2.225 58.261 56.048 -0.019 0.000 1.083 389 H CB -1.428 28.324 29.762 -0.016 0.000 0.482 389 H HN 0.648 nan 8.280 nan 0.000 0.736 390 K N 1.243 121.680 120.400 0.063 0.000 2.498 390 K HA 0.554 4.877 4.320 0.005 0.000 0.254 390 K C -3.349 173.223 176.600 -0.046 0.000 0.933 390 K CA -1.922 54.362 56.287 -0.006 0.000 0.806 390 K CB 3.676 36.178 32.500 0.002 0.000 1.301 390 K HN -0.161 nan 8.250 nan 0.000 0.432 391 P HA 0.017 nan 4.420 nan 0.000 0.269 391 P C -1.102 176.146 177.300 -0.086 0.000 1.215 391 P CA -0.269 62.757 63.100 -0.124 0.000 0.780 391 P CB 0.660 32.234 31.700 -0.209 0.000 0.898 392 R N 1.844 122.298 120.500 -0.077 0.000 2.343 392 R HA 0.225 4.568 4.340 0.005 0.000 0.320 392 R C -0.231 176.038 176.300 -0.051 0.000 0.956 392 R CA -0.454 55.617 56.100 -0.048 0.000 0.836 392 R CB 0.721 31.007 30.300 -0.023 0.000 1.151 392 R HN 0.433 nan 8.270 nan 0.000 0.450 393 E N 4.951 125.128 120.200 -0.039 0.000 2.290 393 E HA 0.125 4.478 4.350 0.005 0.000 0.277 393 E C -0.502 176.092 176.600 -0.011 0.000 1.035 393 E CA 0.057 56.442 56.400 -0.026 0.000 0.873 393 E CB 0.953 30.641 29.700 -0.020 0.000 1.029 393 E HN 0.588 nan 8.360 nan 0.000 0.419 394 R N 1.236 121.734 120.500 -0.003 0.000 2.728 394 R HA 0.257 4.600 4.340 0.005 0.000 0.274 394 R C -1.168 175.143 176.300 0.017 0.000 1.032 394 R CA -1.122 54.983 56.100 0.008 0.000 0.866 394 R CB 0.768 31.076 30.300 0.014 0.000 1.263 394 R HN 0.207 nan 8.270 nan 0.000 0.475 395 K N 2.101 122.514 120.400 0.022 0.000 2.447 395 K HA 0.154 4.477 4.320 0.005 0.000 0.281 395 K C -0.897 175.727 176.600 0.041 0.000 1.031 395 K CA 0.134 56.438 56.287 0.028 0.000 1.019 395 K CB 0.304 32.819 32.500 0.024 0.000 0.918 395 K HN 0.553 nan 8.250 nan 0.000 0.476 396 I N 5.034 125.632 120.570 0.046 0.000 2.476 396 I HA 0.104 4.277 4.170 0.005 0.000 0.281 396 I C -0.415 175.741 176.117 0.064 0.000 1.040 396 I CA -0.604 60.737 61.300 0.068 0.000 1.094 396 I CB 1.768 39.810 38.000 0.070 0.000 1.219 396 I HN 0.715 nan 8.210 nan 0.000 0.450 397 D N 3.930 124.368 120.400 0.062 0.000 2.422 397 D HA 0.173 4.816 4.640 0.005 0.000 0.218 397 D C 0.230 176.566 176.300 0.061 0.000 1.047 397 D CA 0.887 54.918 54.000 0.052 0.000 0.885 397 D CB 1.378 42.199 40.800 0.035 0.000 1.035 397 D HN 0.132 nan 8.370 nan 0.000 0.502 398 V N 1.071 121.028 119.914 0.072 0.000 2.483 398 V HA 0.711 4.834 4.120 0.005 0.000 0.297 398 V C -0.603 175.550 176.094 0.099 0.000 1.027 398 V CA -0.965 61.377 62.300 0.071 0.000 0.855 398 V CB 1.768 33.621 31.823 0.050 0.000 0.995 398 V HN 0.093 nan 8.190 nan 0.000 0.424 399 A N 4.873 127.752 122.820 0.098 0.000 2.355 399 A HA 0.936 5.259 4.320 0.005 0.000 0.317 399 A C -1.293 176.312 177.584 0.034 0.000 1.094 399 A CA -0.567 51.538 52.037 0.113 0.000 0.764 399 A CB 1.575 20.700 19.000 0.210 0.000 1.230 399 A HN 0.875 nan 8.150 nan 0.000 0.448 400 L N 1.931 123.136 121.223 -0.028 0.000 2.341 400 L HA 0.778 5.120 4.340 0.005 0.000 0.278 400 L C -0.195 176.618 176.870 -0.095 0.000 1.005 400 L CA 0.076 54.888 54.840 -0.047 0.000 0.818 400 L CB 1.977 44.010 42.059 -0.043 0.000 1.259 400 L HN 0.568 nan 8.230 nan 0.000 0.418 401 S N 4.123 119.777 115.700 -0.076 0.000 2.552 401 S HA 0.659 5.132 4.470 0.005 0.000 0.314 401 S C -0.930 173.580 174.600 -0.149 0.000 1.099 401 S CA -0.732 57.405 58.200 -0.104 0.000 1.070 401 S CB 0.399 63.555 63.200 -0.074 0.000 0.998 401 S HN 0.755 nan 8.310 nan 0.000 0.474 402 N N 2.172 120.740 118.700 -0.219 0.000 2.405 402 N HA 0.595 5.338 4.740 0.005 0.000 0.299 402 N C -1.389 173.746 175.510 -0.626 0.000 1.075 402 N CA -0.478 52.295 53.050 -0.462 0.000 0.884 402 N CB 1.914 40.098 38.487 -0.505 0.000 1.194 402 N HN 0.490 nan 8.380 nan 0.000 0.491 403 S N 1.155 116.317 115.700 -0.897 0.000 2.619 403 S HA 0.555 5.028 4.470 0.005 0.000 0.280 403 S C -1.412 172.687 174.600 -0.836 0.000 1.150 403 S CA -0.612 57.183 58.200 -0.675 0.000 0.978 403 S CB 0.569 63.603 63.200 -0.277 0.000 1.041 403 S HN 0.309 nan 8.310 nan 0.000 0.485 404 F N 1.653 121.221 119.950 -0.636 0.000 2.532 404 F HA 0.601 5.131 4.527 0.005 0.000 0.365 404 F C 0.769 176.360 175.800 -0.347 0.000 1.112 404 F CA -0.890 56.822 58.000 -0.479 0.000 1.082 404 F CB 1.211 39.926 39.000 -0.475 0.000 1.319 404 F HN 0.677 nan 8.300 nan 0.000 0.457 405 G N 1.121 109.992 108.800 0.120 0.000 2.462 405 G HA2 0.483 4.446 3.960 0.005 0.000 0.319 405 G HA3 0.483 4.446 3.960 0.005 0.000 0.319 405 G C -0.626 174.507 174.900 0.387 0.000 1.171 405 G CA -0.540 44.699 45.100 0.231 0.000 0.920 405 G HN 0.176 nan 8.290 nan 0.000 0.499 406 F N 0.339 120.400 119.950 0.185 0.000 2.642 406 F HA 0.276 4.806 4.527 0.005 0.000 0.371 406 F C 1.741 177.614 175.800 0.120 0.000 1.120 406 F CA 1.240 59.342 58.000 0.170 0.000 1.331 406 F CB 0.541 39.648 39.000 0.179 0.000 1.044 406 F HN 0.939 nan 8.300 nan 0.000 0.594 407 G N 1.076 110.006 108.800 0.217 0.000 2.175 407 G HA2 0.022 3.985 3.960 0.005 0.000 0.244 407 G HA3 0.022 3.985 3.960 0.005 0.000 0.244 407 G C 0.930 175.902 174.900 0.120 0.000 0.982 407 G CA 0.432 45.605 45.100 0.121 0.000 0.641 407 G HN 1.998 nan 8.290 nan 0.000 0.527 408 G N -1.280 107.619 108.800 0.164 0.000 2.149 408 G HA2 0.094 4.057 3.960 0.005 0.000 0.235 408 G HA3 0.094 4.057 3.960 0.005 0.000 0.235 408 G C 0.368 175.355 174.900 0.145 0.000 1.018 408 G CA 1.324 46.514 45.100 0.151 0.000 0.728 408 G HN 2.012 nan 8.290 nan 0.000 0.508 409 T N 0.812 115.472 114.554 0.176 0.000 2.728 409 T HA 0.541 4.894 4.350 0.005 0.000 0.296 409 T C 0.050 174.892 174.700 0.235 0.000 0.940 409 T CA -0.485 61.733 62.100 0.196 0.000 1.013 409 T CB 0.112 69.097 68.868 0.194 0.000 0.912 409 T HN 0.301 nan 8.240 nan 0.000 0.484 410 N N 3.382 122.219 118.700 0.228 0.000 2.362 410 N HA 0.716 5.459 4.740 0.005 0.000 0.298 410 N C -1.054 174.511 175.510 0.091 0.000 1.048 410 N CA -0.575 52.634 53.050 0.265 0.000 0.858 410 N CB 2.025 40.699 38.487 0.313 0.000 1.218 410 N HN 0.748 nan 8.380 nan 0.000 0.488 411 A N 0.652 123.422 122.820 -0.084 0.000 2.486 411 A HA 0.773 5.096 4.320 0.005 0.000 0.300 411 A C -0.875 176.611 177.584 -0.163 0.000 1.048 411 A CA -0.554 51.337 52.037 -0.243 0.000 0.696 411 A CB 1.276 19.869 19.000 -0.679 0.000 1.278 411 A HN 0.458 nan 8.150 nan 0.000 0.405 412 S N 0.460 116.130 115.700 -0.051 0.000 2.548 412 S HA 0.752 5.225 4.470 0.005 0.000 0.286 412 S C -1.025 173.616 174.600 0.069 0.000 1.098 412 S CA -0.417 57.767 58.200 -0.027 0.000 0.930 412 S CB 1.326 64.533 63.200 0.012 0.000 1.070 412 S HN 0.602 nan 8.310 nan 0.000 0.480 413 L N 2.163 123.393 121.223 0.013 0.000 2.362 413 L HA 0.717 5.060 4.340 0.005 0.000 0.271 413 L C -1.159 175.717 176.870 0.010 0.000 1.002 413 L CA -0.893 53.961 54.840 0.024 0.000 0.818 413 L CB 1.957 43.986 42.059 -0.050 0.000 1.298 413 L HN 0.357 nan 8.230 nan 0.000 0.420 414 V N 4.238 124.167 119.914 0.025 0.000 2.448 414 V HA 0.495 4.618 4.120 0.005 0.000 0.295 414 V C -0.179 175.925 176.094 0.017 0.000 1.025 414 V CA -0.477 61.836 62.300 0.021 0.000 0.859 414 V CB 1.784 33.625 31.823 0.031 0.000 0.988 414 V HN 0.493 nan 8.190 nan 0.000 0.431 415 L N 4.857 126.093 121.223 0.021 0.000 2.342 415 L HA 0.777 5.120 4.340 0.005 0.000 0.271 415 L C -0.223 176.673 176.870 0.043 0.000 1.008 415 L CA -0.710 54.145 54.840 0.025 0.000 0.818 415 L CB 2.209 44.280 42.059 0.020 0.000 1.296 415 L HN 0.614 nan 8.230 nan 0.000 0.427 416 R N 1.487 122.017 120.500 0.050 0.000 2.651 416 R HA 0.385 4.728 4.340 0.005 0.000 0.278 416 R C -0.698 175.648 176.300 0.076 0.000 1.010 416 R CA -0.873 55.262 56.100 0.058 0.000 0.896 416 R CB 2.163 32.493 30.300 0.050 0.000 1.211 416 R HN 0.633 nan 8.270 nan 0.000 0.456 417 R N 2.624 123.166 120.500 0.069 0.000 2.566 417 R HA -0.138 4.205 4.340 0.005 0.000 0.273 417 R C -1.139 175.220 176.300 0.099 0.000 0.981 417 R CA 0.411 56.558 56.100 0.078 0.000 1.091 417 R CB 0.299 30.625 30.300 0.043 0.000 0.924 417 R HN 0.570 nan 8.270 nan 0.000 0.411 418 Y N 4.393 124.697 120.300 0.006 0.000 2.327 418 Y HA 0.152 4.704 4.550 0.002 0.000 0.336 418 Y C 0.597 176.495 175.900 -0.004 0.000 1.035 418 Y CA 0.397 58.497 58.100 -0.001 0.000 1.165 418 Y CB 1.435 39.891 38.460 -0.007 0.000 1.181 418 Y HN 0.788 nan 8.280 nan 0.000 0.494 419 T N 2.203 116.309 114.554 -0.746 0.000 3.138 419 T HA 0.758 5.111 4.350 0.005 0.000 0.245 419 T C 0.379 174.579 174.700 -0.833 0.000 0.982 419 T CA 0.403 62.142 62.100 -0.602 0.000 1.134 419 T CB -0.126 68.576 68.868 -0.277 0.000 1.032 419 T HN 0.785 nan 8.240 nan 0.000 0.442 420 A N 0.000 122.381 122.820 -0.731 0.000 2.254 420 A HA 0.000 4.323 4.320 0.005 0.000 0.244 420 A CA 0.000 51.776 52.037 -0.436 0.000 0.836 420 A CB 0.000 18.890 19.000 -0.184 0.000 0.831 420 A HN 0.000 nan 8.150 nan 0.000 0.486