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 1nf0_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARTFFVGGNF KLNGSKQSIK EIVERLNTAS IPENVEVVIC PPATYLDYSV DATA SEQUENCE SLVKKPQVTV GAQNAYLKAS GAFTGENSVD QIKDVGAKYV ILGHSERRSY DATA SEQUENCE FHEDDKFIAD KTKFALGQGV GVILCIGETL EEKKAGKTLD VVERQLNAVL DATA SEQUENCE EEVKDFTNVV VAYEPVXAIG TGLAATPEDA QDIHASIRKF LASKLGDKAA DATA SEQUENCE SELRILYGGS ANGSNAVTFK DKADVDGFLV GGASLKPEFV DIINSRN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.616 177.584 0.054 0.000 1.274 2 A CA 0.000 52.060 52.037 0.039 0.000 0.836 2 A CB 0.000 19.022 19.000 0.036 0.000 0.831 3 R N 0.675 121.216 120.500 0.068 0.000 2.368 3 R HA 0.581 4.921 4.340 0.000 0.000 0.302 3 R C -0.525 175.852 176.300 0.128 0.000 1.002 3 R CA -0.433 55.722 56.100 0.091 0.000 0.929 3 R CB 1.409 31.763 30.300 0.091 0.000 1.073 3 R HN 0.681 nan 8.270 nan 0.000 0.464 4 T N 3.870 118.510 114.554 0.143 0.000 2.853 4 T HA -0.017 4.333 4.350 0.000 0.000 0.298 4 T C -0.069 174.793 174.700 0.270 0.000 0.978 4 T CA 0.053 62.263 62.100 0.183 0.000 1.152 4 T CB -0.046 68.919 68.868 0.162 0.000 0.914 4 T HN 0.219 nan 8.240 nan 0.000 0.539 5 F N 4.808 124.818 119.950 0.101 0.000 2.608 5 F HA 0.327 4.854 4.527 0.000 0.000 0.380 5 F C -0.398 175.498 175.800 0.159 0.000 1.083 5 F CA -1.278 56.792 58.000 0.115 0.000 1.266 5 F CB -0.198 38.850 39.000 0.080 0.000 1.076 5 F HN 0.473 nan 8.300 nan 0.000 0.574 6 F N 6.448 126.213 119.950 -0.307 0.000 2.518 6 F HA 0.614 5.141 4.527 0.000 0.000 0.323 6 F C -1.617 173.920 175.800 -0.437 0.000 1.129 6 F CA -0.903 56.920 58.000 -0.296 0.000 0.920 6 F CB 1.349 40.272 39.000 -0.130 0.000 1.160 6 F HN 0.126 nan 8.300 nan 0.000 0.440 7 V N 5.726 125.247 119.914 -0.656 0.000 2.409 7 V HA 0.622 4.742 4.120 0.000 0.000 0.290 7 V C 0.233 176.154 176.094 -0.289 0.000 1.017 7 V CA -0.662 61.424 62.300 -0.357 0.000 0.841 7 V CB 1.179 32.745 31.823 -0.427 0.000 1.003 7 V HN 0.979 nan 8.190 nan 0.000 0.426 8 G N 2.594 111.402 108.800 0.013 0.000 2.389 8 G HA2 0.617 4.578 3.960 0.000 0.000 0.317 8 G HA3 0.617 4.578 3.960 0.000 0.000 0.317 8 G C -0.025 174.988 174.900 0.188 0.000 1.137 8 G CA -0.450 44.685 45.100 0.058 0.000 0.870 8 G HN 0.986 nan 8.290 nan 0.000 0.496 9 G N 0.498 109.357 108.800 0.099 0.000 2.605 9 G HA2 0.369 4.329 3.960 0.000 0.000 0.304 9 G HA3 0.369 4.329 3.960 0.000 0.000 0.304 9 G C -0.631 174.231 174.900 -0.064 0.000 1.333 9 G CA -0.618 44.469 45.100 -0.022 0.000 0.973 9 G HN 0.538 nan 8.290 nan 0.000 0.507 10 N N 2.845 121.557 118.700 0.020 0.000 2.521 10 N HA 0.191 4.931 4.740 0.000 0.000 0.236 10 N C 0.744 176.337 175.510 0.139 0.000 1.067 10 N CA -1.113 51.940 53.050 0.005 0.000 0.939 10 N CB 0.257 38.750 38.487 0.011 0.000 1.201 10 N HN 0.220 nan 8.380 nan 0.000 0.511 11 F N 2.891 122.774 119.950 -0.112 0.000 2.451 11 F HA 0.030 4.557 4.527 0.000 0.000 0.299 11 F C 1.443 177.195 175.800 -0.079 0.000 1.101 11 F CA 0.193 58.129 58.000 -0.106 0.000 1.436 11 F CB -0.828 38.118 39.000 -0.089 0.000 1.074 11 F HN 0.443 nan 8.300 nan 0.000 0.553 12 K N -1.002 119.451 120.400 0.088 0.000 2.004 12 K HA -0.292 4.029 4.320 0.000 0.000 0.330 12 K C -0.118 176.509 176.600 0.045 0.000 1.691 12 K CA 0.754 57.046 56.287 0.008 0.000 0.727 12 K CB -1.388 31.102 32.500 -0.016 0.000 0.956 12 K HN 0.035 nan 8.250 nan 0.000 0.826 13 L N 3.245 124.481 121.223 0.021 0.000 2.391 13 L HA 0.172 4.512 4.340 0.000 0.000 0.249 13 L C -0.823 176.073 176.870 0.044 0.000 1.308 13 L CA 0.648 55.508 54.840 0.033 0.000 1.209 13 L CB -1.078 40.987 42.059 0.009 0.000 1.401 13 L HN 0.333 nan 8.230 nan 0.000 0.416 14 N N 2.153 120.895 118.700 0.071 0.000 2.371 14 N HA 0.807 5.547 4.740 0.000 0.000 0.280 14 N C -0.623 174.913 175.510 0.043 0.000 1.084 14 N CA -0.196 52.872 53.050 0.030 0.000 0.892 14 N CB 2.376 40.844 38.487 -0.031 0.000 1.653 14 N HN 0.342 nan 8.380 nan 0.000 0.480 15 G N 0.061 108.849 108.800 -0.021 0.000 2.333 15 G HA2 0.322 4.282 3.960 0.000 0.000 0.330 15 G HA3 0.322 4.282 3.960 0.000 0.000 0.330 15 G C -1.509 173.264 174.900 -0.212 0.000 1.465 15 G CA -0.400 44.615 45.100 -0.141 0.000 0.996 15 G HN 0.859 nan 8.290 nan 0.000 0.655 16 S N -0.757 114.677 115.700 -0.442 0.000 2.625 16 S HA 0.634 5.104 4.470 0.000 0.000 0.271 16 S C 0.824 175.106 174.600 -0.530 0.000 1.161 16 S CA -0.227 57.729 58.200 -0.407 0.000 0.820 16 S CB 1.919 65.044 63.200 -0.125 0.000 1.137 16 S HN 0.802 nan 8.310 nan 0.000 0.470 17 K N 0.568 120.794 120.400 -0.290 0.000 2.113 17 K HA -0.174 4.146 4.320 0.000 0.000 0.208 17 K C 2.058 178.659 176.600 0.001 0.000 1.047 17 K CA 1.864 58.062 56.287 -0.150 0.000 0.928 17 K CB -0.322 32.038 32.500 -0.233 0.000 0.716 17 K HN 0.584 nan 8.250 nan 0.000 0.446 18 Q N 0.344 120.115 119.800 -0.048 0.000 1.993 18 Q HA -0.153 4.188 4.340 0.000 0.000 0.202 18 Q C 2.421 178.400 176.000 -0.035 0.000 0.984 18 Q CA 2.090 57.883 55.803 -0.016 0.000 0.837 18 Q CB -0.193 28.525 28.738 -0.033 0.000 0.902 18 Q HN 0.399 nan 8.270 nan 0.000 0.423 19 S N 0.350 115.991 115.700 -0.098 0.000 2.382 19 S HA -0.147 4.323 4.470 0.000 0.000 0.228 19 S C 1.920 176.446 174.600 -0.123 0.000 1.027 19 S CA 0.909 59.033 58.200 -0.127 0.000 0.991 19 S CB -0.350 62.745 63.200 -0.175 0.000 0.823 19 S HN 0.185 nan 8.310 nan 0.000 0.469 20 I N 2.332 122.838 120.570 -0.106 0.000 2.226 20 I HA -0.096 4.074 4.170 0.000 0.000 0.245 20 I C 2.653 178.769 176.117 -0.002 0.000 1.100 20 I CA 1.436 62.724 61.300 -0.020 0.000 1.374 20 I CB -0.396 37.629 38.000 0.041 0.000 1.057 20 I HN 0.322 nan 8.210 nan 0.000 0.413 21 K N 0.525 120.952 120.400 0.046 0.000 2.026 21 K HA -0.237 4.083 4.320 0.000 0.000 0.208 21 K C 2.054 178.646 176.600 -0.013 0.000 1.048 21 K CA 1.719 58.013 56.287 0.011 0.000 0.929 21 K CB -0.067 32.487 32.500 0.092 0.000 0.713 21 K HN 0.326 nan 8.250 nan 0.000 0.439 22 E N 0.451 120.639 120.200 -0.019 0.000 2.058 22 E HA -0.197 4.153 4.350 0.000 0.000 0.194 22 E C 2.045 178.626 176.600 -0.031 0.000 0.997 22 E CA 1.636 58.019 56.400 -0.029 0.000 0.801 22 E CB -0.093 29.580 29.700 -0.045 0.000 0.746 22 E HN 0.319 nan 8.360 nan 0.000 0.450 23 I N 0.290 120.829 120.570 -0.052 0.000 2.179 23 I HA -0.269 3.901 4.170 0.000 0.000 0.242 23 I C 2.249 178.382 176.117 0.027 0.000 1.088 23 I CA 0.888 62.167 61.300 -0.035 0.000 1.357 23 I CB -0.160 37.780 38.000 -0.099 0.000 1.051 23 I HN 0.016 nan 8.210 nan 0.000 0.409 24 V N 1.369 121.295 119.914 0.020 0.000 2.548 24 V HA -0.218 3.902 4.120 0.000 0.000 0.249 24 V C 2.405 178.501 176.094 0.004 0.000 1.055 24 V CA 2.018 64.329 62.300 0.018 0.000 1.065 24 V CB -0.913 30.894 31.823 -0.028 0.000 0.681 24 V HN 0.599 nan 8.190 nan 0.000 0.462 25 E N 1.032 121.226 120.200 -0.009 0.000 2.285 25 E HA -0.229 4.121 4.350 0.000 0.000 0.194 25 E C 2.260 178.863 176.600 0.005 0.000 0.997 25 E CA 0.854 57.250 56.400 -0.007 0.000 0.845 25 E CB -0.303 29.390 29.700 -0.011 0.000 0.782 25 E HN 0.564 nan 8.360 nan 0.000 0.491 26 R N 1.268 121.775 120.500 0.013 0.000 2.070 26 R HA -0.093 4.247 4.340 0.000 0.000 0.233 26 R C 2.414 178.732 176.300 0.030 0.000 1.137 26 R CA 1.313 57.426 56.100 0.021 0.000 0.945 26 R CB -0.306 30.011 30.300 0.027 0.000 0.845 26 R HN 0.227 nan 8.270 nan 0.000 0.430 27 L N 1.118 122.371 121.223 0.049 0.000 2.012 27 L HA -0.245 4.095 4.340 0.000 0.000 0.210 27 L C 2.226 179.108 176.870 0.020 0.000 1.073 27 L CA 1.358 56.226 54.840 0.047 0.000 0.748 27 L CB -0.722 41.384 42.059 0.079 0.000 0.891 27 L HN 0.299 nan 8.230 nan 0.000 0.431 28 N N -0.189 118.519 118.700 0.014 0.000 2.060 28 N HA -0.174 4.566 4.740 0.000 0.000 0.195 28 N C 1.536 177.048 175.510 0.003 0.000 1.028 28 N CA 2.062 55.114 53.050 0.004 0.000 0.861 28 N CB -0.519 37.966 38.487 -0.002 0.000 1.029 28 N HN 0.444 nan 8.380 nan 0.000 0.428 29 T N -2.523 112.033 114.554 0.004 0.000 3.258 29 T HA 0.671 5.021 4.350 0.000 0.000 0.263 29 T C 0.117 174.819 174.700 0.003 0.000 0.983 29 T CA -0.632 61.469 62.100 0.003 0.000 0.907 29 T CB -0.057 68.813 68.868 0.003 0.000 1.096 29 T HN 0.194 nan 8.240 nan 0.000 0.556 30 A N 0.734 123.556 122.820 0.003 0.000 2.306 30 A HA 0.737 5.057 4.320 0.000 0.000 0.330 30 A C 0.292 177.875 177.584 -0.002 0.000 1.146 30 A CA -0.725 51.313 52.037 0.001 0.000 0.827 30 A CB 0.996 19.996 19.000 0.000 0.000 1.178 30 A HN 0.382 nan 8.150 nan 0.000 0.490 31 S N 0.951 116.650 115.700 -0.002 0.000 2.474 31 S HA 0.523 4.993 4.470 0.000 0.000 0.276 31 S C -0.014 174.584 174.600 -0.003 0.000 1.227 31 S CA -0.178 58.021 58.200 -0.001 0.000 1.050 31 S CB -0.398 62.802 63.200 0.001 0.000 0.939 31 S HN 0.622 nan 8.310 nan 0.000 0.490 32 I N 0.580 121.149 120.570 -0.002 0.000 2.969 32 I HA 0.678 4.848 4.170 0.000 0.000 0.307 32 I C -2.824 173.301 176.117 0.013 0.000 1.149 32 I CA -3.191 58.109 61.300 -0.000 0.000 1.008 32 I CB 1.642 39.631 38.000 -0.018 0.000 1.232 32 I HN 0.266 nan 8.210 nan 0.000 0.435 33 P HA 0.083 nan 4.420 nan 0.000 0.267 33 P C 0.346 177.667 177.300 0.034 0.000 1.200 33 P CA 0.034 63.157 63.100 0.038 0.000 0.772 33 P CB 0.604 32.345 31.700 0.068 0.000 0.855 34 E N 1.522 121.740 120.200 0.030 0.000 2.130 34 E HA -0.191 4.159 4.350 0.000 0.000 0.196 34 E C 0.670 177.291 176.600 0.035 0.000 0.998 34 E CA 1.572 57.989 56.400 0.027 0.000 0.806 34 E CB -0.251 29.464 29.700 0.025 0.000 0.738 34 E HN 0.595 nan 8.360 nan 0.000 0.459 35 N N -0.120 118.611 118.700 0.051 0.000 2.187 35 N HA 0.053 4.793 4.740 0.000 0.000 0.212 35 N C 0.175 175.733 175.510 0.080 0.000 1.152 35 N CA -0.323 52.764 53.050 0.062 0.000 0.872 35 N CB 1.585 40.112 38.487 0.066 0.000 1.025 35 N HN -0.124 nan 8.380 nan 0.000 0.514 36 V N 1.475 121.437 119.914 0.081 0.000 2.963 36 V HA 0.029 4.149 4.120 0.000 0.000 0.306 36 V C -0.161 175.925 176.094 -0.014 0.000 1.077 36 V CA 0.288 62.633 62.300 0.074 0.000 1.124 36 V CB 1.129 32.994 31.823 0.070 0.000 0.987 36 V HN 0.159 nan 8.190 nan 0.000 0.487 37 E N 3.700 123.846 120.200 -0.089 0.000 2.145 37 E HA 0.530 4.880 4.350 0.000 0.000 0.270 37 E C -1.284 175.031 176.600 -0.475 0.000 0.906 37 E CA -0.460 55.826 56.400 -0.189 0.000 0.761 37 E CB 2.008 31.662 29.700 -0.077 0.000 1.116 37 E HN 0.568 nan 8.360 nan 0.000 0.408 38 V N 3.888 123.580 119.914 -0.370 0.000 2.459 38 V HA 0.387 4.507 4.120 0.000 0.000 0.295 38 V C -0.475 175.408 176.094 -0.353 0.000 1.029 38 V CA -0.801 61.264 62.300 -0.391 0.000 0.874 38 V CB 1.813 33.510 31.823 -0.210 0.000 0.985 38 V HN 0.392 nan 8.190 nan 0.000 0.438 39 V N 6.137 125.804 119.914 -0.412 0.000 2.443 39 V HA 0.497 4.617 4.120 0.000 0.000 0.293 39 V C -0.213 175.793 176.094 -0.146 0.000 1.021 39 V CA -0.499 61.633 62.300 -0.280 0.000 0.848 39 V CB 1.603 33.161 31.823 -0.442 0.000 0.998 39 V HN 0.798 nan 8.190 nan 0.000 0.424 40 I N 1.146 121.641 120.570 -0.125 0.000 2.353 40 I HA 0.621 4.791 4.170 0.000 0.000 0.293 40 I C -0.383 175.476 176.117 -0.430 0.000 0.992 40 I CA -0.117 61.030 61.300 -0.255 0.000 1.268 40 I CB 1.204 39.101 38.000 -0.172 0.000 1.387 40 I HN 0.466 nan 8.210 nan 0.000 0.478 41 C N 7.408 126.310 119.300 -0.662 0.000 2.492 41 C HA 0.484 4.944 4.460 0.000 0.000 0.284 41 C C -1.937 172.643 174.990 -0.683 0.000 1.082 41 C CA -1.140 57.586 59.018 -0.487 0.000 1.555 41 C CB -0.255 27.340 27.740 -0.243 0.000 1.798 41 C HN 0.652 nan 8.230 nan 0.000 0.413 42 P HA 0.388 nan 4.420 nan 0.000 0.279 42 P C -2.822 174.475 177.300 -0.003 0.000 1.276 42 P CA -1.675 61.261 63.100 -0.273 0.000 0.801 42 P CB 0.042 31.728 31.700 -0.024 0.000 1.127 43 P HA -0.014 nan 4.420 nan 0.000 0.267 43 P C 0.818 178.150 177.300 0.053 0.000 1.200 43 P CA 0.383 63.551 63.100 0.113 0.000 0.772 43 P CB -0.027 31.791 31.700 0.197 0.000 0.855 44 A N 2.652 125.461 122.820 -0.019 0.000 1.948 44 A HA -0.202 4.118 4.320 0.000 0.000 0.220 44 A C 1.976 179.508 177.584 -0.086 0.000 1.177 44 A CA 2.357 54.369 52.037 -0.040 0.000 0.636 44 A CB -1.954 17.017 19.000 -0.049 0.000 0.815 44 A HN 0.558 nan 8.150 nan 0.000 0.449 45 T N -1.499 112.935 114.554 -0.200 0.000 2.869 45 T HA -0.165 4.185 4.350 0.000 0.000 0.270 45 T C 0.869 175.273 174.700 -0.493 0.000 1.082 45 T CA 1.706 63.562 62.100 -0.408 0.000 1.123 45 T CB -0.434 68.046 68.868 -0.646 0.000 0.856 45 T HN 0.720 nan 8.240 nan 0.000 0.499 46 Y N -0.668 119.665 120.300 0.055 0.000 2.612 46 Y HA 0.439 4.989 4.550 0.000 0.000 0.250 46 Y C 1.592 177.553 175.900 0.102 0.000 1.175 46 Y CA -0.574 57.593 58.100 0.112 0.000 1.205 46 Y CB -0.055 38.494 38.460 0.149 0.000 1.201 46 Y HN 0.073 nan 8.280 nan 0.000 0.532 47 L N 0.067 121.372 121.223 0.137 0.000 2.017 47 L HA -0.227 4.113 4.340 0.000 0.000 0.208 47 L C 2.358 179.283 176.870 0.092 0.000 1.073 47 L CA 1.772 56.663 54.840 0.084 0.000 0.745 47 L CB -0.258 41.821 42.059 0.034 0.000 0.894 47 L HN 0.258 nan 8.230 nan 0.000 0.432 48 D N -0.697 119.764 120.400 0.101 0.000 2.084 48 D HA -0.275 4.365 4.640 0.000 0.000 0.196 48 D C 2.120 178.511 176.300 0.151 0.000 0.985 48 D CA 1.345 55.405 54.000 0.100 0.000 0.826 48 D CB -0.161 40.690 40.800 0.086 0.000 0.978 48 D HN 0.277 nan 8.370 nan 0.000 0.456 49 Y N 1.379 121.725 120.300 0.076 0.000 2.165 49 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 49 Y C 2.577 178.522 175.900 0.076 0.000 1.155 49 Y CA 2.005 60.157 58.100 0.086 0.000 1.164 49 Y CB -0.606 37.937 38.460 0.139 0.000 0.978 49 Y HN -0.060 nan 8.280 nan 0.000 0.513 50 S N -0.552 115.179 115.700 0.051 0.000 2.353 50 S HA -0.214 4.256 4.470 0.000 0.000 0.222 50 S C 2.196 176.754 174.600 -0.069 0.000 1.035 50 S CA 1.629 59.797 58.200 -0.054 0.000 1.025 50 S CB -0.918 62.298 63.200 0.027 0.000 0.902 50 S HN 0.330 nan 8.310 nan 0.000 0.440 51 V N 2.587 122.490 119.914 -0.018 0.000 2.380 51 V HA -0.200 3.920 4.120 0.000 0.000 0.251 51 V C 2.666 178.738 176.094 -0.036 0.000 1.063 51 V CA 1.994 64.284 62.300 -0.017 0.000 1.055 51 V CB -1.169 30.657 31.823 0.007 0.000 0.657 51 V HN 0.729 nan 8.190 nan 0.000 0.455 52 S N -0.646 115.026 115.700 -0.047 0.000 2.481 52 S HA 0.008 4.478 4.470 0.000 0.000 0.231 52 S C 1.728 176.269 174.600 -0.098 0.000 0.996 52 S CA 1.068 59.240 58.200 -0.047 0.000 0.942 52 S CB -0.345 62.853 63.200 -0.002 0.000 0.768 52 S HN 0.564 nan 8.310 nan 0.000 0.520 53 L N 1.125 122.244 121.223 -0.174 0.000 2.513 53 L HA 0.302 4.642 4.340 0.000 0.000 0.222 53 L C 0.247 177.059 176.870 -0.096 0.000 1.096 53 L CA -0.136 54.596 54.840 -0.179 0.000 0.857 53 L CB 0.081 41.957 42.059 -0.305 0.000 1.026 53 L HN 0.161 nan 8.230 nan 0.000 0.469 54 V N 1.893 121.766 119.914 -0.069 0.000 2.529 54 V HA 0.017 4.137 4.120 0.000 0.000 0.292 54 V C 0.566 176.646 176.094 -0.023 0.000 1.028 54 V CA 0.347 62.626 62.300 -0.035 0.000 1.074 54 V CB 0.796 32.606 31.823 -0.021 0.000 0.958 54 V HN 0.228 nan 8.190 nan 0.000 0.481 55 K N 3.853 124.243 120.400 -0.016 0.000 3.123 55 K HA 0.347 4.667 4.320 0.000 0.000 0.209 55 K C -0.495 176.102 176.600 -0.004 0.000 1.132 55 K CA -0.505 55.776 56.287 -0.010 0.000 0.992 55 K CB 0.812 33.305 32.500 -0.011 0.000 0.773 55 K HN 0.537 nan 8.250 nan 0.000 0.458 56 K N 0.894 121.292 120.400 -0.003 0.000 2.565 56 K HA 0.378 4.699 4.320 0.000 0.000 0.249 56 K C -2.335 174.265 176.600 0.000 0.000 0.958 56 K CA -1.523 54.763 56.287 -0.001 0.000 0.806 56 K CB 1.711 34.211 32.500 -0.001 0.000 1.194 56 K HN -0.238 nan 8.250 nan 0.000 0.434 57 P HA -0.114 nan 4.420 nan 0.000 0.220 57 P C 0.203 177.507 177.300 0.006 0.000 1.148 57 P CA 1.038 64.142 63.100 0.007 0.000 0.803 57 P CB 0.368 32.074 31.700 0.009 0.000 0.782 58 Q N -1.092 118.706 119.800 -0.003 0.000 2.436 58 Q HA 0.039 4.380 4.340 0.000 0.000 0.209 58 Q C 0.264 176.242 176.000 -0.037 0.000 0.965 58 Q CA 0.511 56.304 55.803 -0.016 0.000 0.910 58 Q CB -0.168 28.554 28.738 -0.025 0.000 0.980 58 Q HN 0.112 nan 8.270 nan 0.000 0.491 59 V N 1.388 121.289 119.914 -0.021 0.000 2.370 59 V HA 0.438 4.558 4.120 0.000 0.000 0.283 59 V C 0.094 176.186 176.094 -0.002 0.000 1.023 59 V CA -0.433 61.853 62.300 -0.024 0.000 0.857 59 V CB 1.294 33.115 31.823 -0.003 0.000 0.985 59 V HN 0.263 nan 8.190 nan 0.000 0.443 60 T N 1.914 116.468 114.554 0.001 0.000 2.888 60 T HA 0.810 5.160 4.350 0.000 0.000 0.288 60 T C -0.744 173.974 174.700 0.030 0.000 1.063 60 T CA -0.812 61.315 62.100 0.046 0.000 1.010 60 T CB 1.961 70.907 68.868 0.130 0.000 1.214 60 T HN 0.233 nan 8.240 nan 0.000 0.533 61 V N 0.347 120.290 119.914 0.048 0.000 2.581 61 V HA 0.831 4.951 4.120 0.000 0.000 0.303 61 V C 0.657 176.786 176.094 0.059 0.000 1.041 61 V CA -0.373 61.931 62.300 0.007 0.000 0.907 61 V CB 1.557 33.374 31.823 -0.009 0.000 0.994 61 V HN 1.318 nan 8.190 nan 0.000 0.442 62 G N 1.789 110.592 108.800 0.005 0.000 2.533 62 G HA2 0.762 4.722 3.960 0.000 0.000 0.304 62 G HA3 0.762 4.722 3.960 0.000 0.000 0.304 62 G C -0.714 174.177 174.900 -0.016 0.000 1.263 62 G CA -0.275 44.858 45.100 0.055 0.000 0.964 62 G HN 1.037 nan 8.290 nan 0.000 0.479 63 A N 0.016 122.842 122.820 0.010 0.000 2.264 63 A HA 0.578 4.898 4.320 0.000 0.000 0.304 63 A C 0.826 178.395 177.584 -0.024 0.000 1.100 63 A CA -0.426 51.602 52.037 -0.016 0.000 0.839 63 A CB 0.983 19.982 19.000 -0.002 0.000 1.121 63 A HN 0.659 nan 8.150 nan 0.000 0.496 64 Q N -0.599 119.177 119.800 -0.040 0.000 2.408 64 Q HA 0.118 4.458 4.340 0.000 0.000 0.205 64 Q C -0.371 175.609 176.000 -0.034 0.000 0.919 64 Q CA 0.366 56.140 55.803 -0.047 0.000 0.932 64 Q CB 0.288 28.984 28.738 -0.070 0.000 1.058 64 Q HN 0.713 nan 8.270 nan 0.000 0.517 65 N N -1.103 117.579 118.700 -0.030 0.000 3.521 65 N HA 0.511 5.251 4.740 0.000 0.000 0.228 65 N C -2.198 173.298 175.510 -0.023 0.000 1.328 65 N CA -0.041 52.991 53.050 -0.029 0.000 0.907 65 N CB 1.285 39.745 38.487 -0.044 0.000 1.487 65 N HN 0.008 nan 8.380 nan 0.000 0.503 66 A N 0.494 123.298 122.820 -0.027 0.000 2.599 66 A HA 0.556 4.876 4.320 0.000 0.000 0.290 66 A C -1.950 175.630 177.584 -0.007 0.000 1.101 66 A CA -0.527 51.512 52.037 0.003 0.000 0.674 66 A CB 0.388 19.402 19.000 0.022 0.000 1.277 66 A HN 0.571 nan 8.150 nan 0.000 0.419 67 Y N 0.069 120.283 120.300 -0.143 0.000 2.436 67 Y HA 0.496 5.046 4.550 0.000 0.000 0.336 67 Y C 1.090 176.798 175.900 -0.320 0.000 1.318 67 Y CA -0.011 57.938 58.100 -0.252 0.000 1.493 67 Y CB 0.860 39.168 38.460 -0.253 0.000 1.547 67 Y HN 0.576 nan 8.280 nan 0.000 0.549 68 L N -0.698 119.806 121.223 -1.199 0.000 2.653 68 L HA 0.488 4.828 4.340 0.000 0.000 0.231 68 L C -0.329 175.731 176.870 -1.349 0.000 1.153 68 L CA 0.079 54.300 54.840 -1.031 0.000 0.933 68 L CB -0.751 40.781 42.059 -0.879 0.000 1.175 68 L HN 0.239 nan 8.230 nan 0.000 0.473 69 K N -0.389 119.296 120.400 -1.192 0.000 2.443 69 K HA 0.752 5.072 4.320 0.000 0.000 0.251 69 K C 0.353 176.666 176.600 -0.478 0.000 0.972 69 K CA -0.093 55.607 56.287 -0.979 0.000 0.833 69 K CB 2.393 34.653 32.500 -0.399 0.000 1.317 69 K HN -0.109 nan 8.250 nan 0.000 0.441 70 A N 0.529 123.304 122.820 -0.075 0.000 2.132 70 A HA 0.068 4.388 4.320 0.000 0.000 0.213 70 A C 0.422 178.111 177.584 0.175 0.000 1.154 70 A CA 0.894 53.070 52.037 0.232 0.000 0.753 70 A CB 0.003 19.234 19.000 0.386 0.000 0.826 70 A HN 0.628 nan 8.150 nan 0.000 0.469 71 S N -3.390 112.419 115.700 0.182 0.000 2.625 71 S HA 0.752 5.222 4.470 0.000 0.000 0.271 71 S C -0.186 174.580 174.600 0.276 0.000 1.161 71 S CA 0.092 58.407 58.200 0.191 0.000 0.820 71 S CB 1.106 64.382 63.200 0.127 0.000 1.137 71 S HN 2.018 nan 8.310 nan 0.000 0.470 72 G N -0.029 108.878 108.800 0.178 0.000 2.315 72 G HA2 0.510 4.470 3.960 0.000 0.000 0.296 72 G HA3 0.510 4.470 3.960 0.000 0.000 0.296 72 G C -0.434 174.305 174.900 -0.267 0.000 1.289 72 G CA -0.209 44.904 45.100 0.021 0.000 0.996 72 G HN 1.895 nan 8.290 nan 0.000 0.487 73 A N -0.106 122.264 122.820 -0.749 0.000 3.078 73 A HA 0.702 5.022 4.320 0.000 0.000 0.279 73 A C -0.592 176.399 177.584 -0.989 0.000 1.594 73 A CA -0.113 51.523 52.037 -0.669 0.000 1.301 73 A CB -1.050 17.668 19.000 -0.469 0.000 1.162 73 A HN 1.107 nan 8.150 nan 0.000 0.585 74 F N 0.456 120.341 119.950 -0.109 0.000 2.622 74 F HA 0.216 4.743 4.527 0.000 0.000 0.338 74 F C 0.649 176.345 175.800 -0.173 0.000 1.334 74 F CA -0.655 57.218 58.000 -0.212 0.000 1.179 74 F CB 0.543 39.290 39.000 -0.422 0.000 1.471 74 F HN 0.148 nan 8.300 nan 0.000 0.576 75 T N 1.136 115.670 114.554 -0.035 0.000 2.908 75 T HA 0.346 4.696 4.350 0.000 0.000 0.301 75 T C 1.200 175.883 174.700 -0.029 0.000 1.019 75 T CA 1.609 63.688 62.100 -0.034 0.000 1.152 75 T CB 0.546 69.388 68.868 -0.043 0.000 0.966 75 T HN 1.006 nan 8.240 nan 0.000 0.540 76 G N 2.760 111.543 108.800 -0.029 0.000 2.195 76 G HA2 -0.185 3.775 3.960 0.000 0.000 0.246 76 G HA3 -0.185 3.775 3.960 0.000 0.000 0.246 76 G C 0.082 174.953 174.900 -0.047 0.000 0.984 76 G CA -0.292 44.785 45.100 -0.038 0.000 0.633 76 G HN 0.616 nan 8.290 nan 0.000 0.525 77 E N 0.764 120.937 120.200 -0.044 0.000 2.314 77 E HA 0.432 4.782 4.350 0.000 0.000 0.262 77 E C 0.158 176.753 176.600 -0.009 0.000 1.093 77 E CA -0.585 55.787 56.400 -0.048 0.000 0.908 77 E CB 0.541 30.174 29.700 -0.112 0.000 1.091 77 E HN 0.359 nan 8.360 nan 0.000 0.425 78 N N 0.010 118.713 118.700 0.005 0.000 2.472 78 N HA 0.221 4.961 4.740 0.000 0.000 0.289 78 N C -0.651 174.895 175.510 0.059 0.000 1.156 78 N CA -0.374 52.688 53.050 0.020 0.000 0.940 78 N CB 1.667 40.155 38.487 0.002 0.000 1.200 78 N HN 0.226 nan 8.380 nan 0.000 0.511 79 S N -0.336 115.403 115.700 0.064 0.000 2.500 79 S HA 0.274 4.744 4.470 0.000 0.000 0.301 79 S C 1.186 175.841 174.600 0.091 0.000 1.092 79 S CA -0.887 57.373 58.200 0.100 0.000 1.030 79 S CB 0.788 64.054 63.200 0.110 0.000 1.031 79 S HN 0.333 nan 8.310 nan 0.000 0.483 80 V N 1.607 121.599 119.914 0.131 0.000 2.594 80 V HA 0.007 4.127 4.120 0.000 0.000 0.253 80 V C 1.523 177.644 176.094 0.045 0.000 1.069 80 V CA 1.798 64.142 62.300 0.073 0.000 1.082 80 V CB -0.777 31.076 31.823 0.050 0.000 0.680 80 V HN 0.750 nan 8.190 nan 0.000 0.469 81 D N 0.301 120.750 120.400 0.081 0.000 2.224 81 D HA -0.088 4.552 4.640 0.000 0.000 0.205 81 D C 2.363 178.683 176.300 0.033 0.000 0.965 81 D CA 1.374 55.400 54.000 0.044 0.000 0.852 81 D CB -0.148 40.694 40.800 0.069 0.000 0.947 81 D HN 0.630 nan 8.370 nan 0.000 0.494 82 Q N 0.018 119.843 119.800 0.043 0.000 2.079 82 Q HA -0.029 4.311 4.340 0.000 0.000 0.200 82 Q C 2.342 178.354 176.000 0.019 0.000 0.974 82 Q CA 0.684 56.505 55.803 0.030 0.000 0.840 82 Q CB 0.075 28.832 28.738 0.031 0.000 0.898 82 Q HN 0.307 nan 8.270 nan 0.000 0.430 83 I N 0.883 121.464 120.570 0.018 0.000 2.163 83 I HA -0.325 3.845 4.170 0.000 0.000 0.243 83 I C 2.330 178.448 176.117 0.001 0.000 1.085 83 I CA 1.312 62.618 61.300 0.010 0.000 1.347 83 I CB -0.225 37.781 38.000 0.010 0.000 1.044 83 I HN 0.147 nan 8.210 nan 0.000 0.408 84 K N 0.215 120.610 120.400 -0.007 0.000 2.057 84 K HA -0.253 4.067 4.320 0.000 0.000 0.207 84 K C 1.765 178.360 176.600 -0.008 0.000 1.049 84 K CA 1.953 58.229 56.287 -0.019 0.000 0.931 84 K CB -0.288 32.193 32.500 -0.032 0.000 0.714 84 K HN 0.259 nan 8.250 nan 0.000 0.440 85 D N 0.363 120.764 120.400 0.001 0.000 2.178 85 D HA -0.131 4.509 4.640 0.000 0.000 0.201 85 D C 1.489 177.794 176.300 0.008 0.000 0.980 85 D CA 1.045 55.048 54.000 0.005 0.000 0.842 85 D CB 0.264 41.070 40.800 0.011 0.000 0.948 85 D HN 0.095 nan 8.370 nan 0.000 0.472 86 V N -3.706 116.214 119.914 0.011 0.000 3.647 86 V HA 0.510 4.630 4.120 0.000 0.000 0.279 86 V C 1.390 177.493 176.094 0.015 0.000 1.314 86 V CA 0.458 62.768 62.300 0.017 0.000 1.125 86 V CB -0.200 31.637 31.823 0.024 0.000 0.907 86 V HN 0.263 nan 8.190 nan 0.000 0.434 87 G N -0.152 108.652 108.800 0.007 0.000 2.132 87 G HA2 -0.042 3.918 3.960 0.000 0.000 0.234 87 G HA3 -0.042 3.918 3.960 0.000 0.000 0.234 87 G C 0.339 175.242 174.900 0.005 0.000 0.989 87 G CA 0.242 45.343 45.100 0.003 0.000 0.676 87 G HN 1.593 nan 8.290 nan 0.000 0.522 88 A N -0.603 122.221 122.820 0.008 0.000 2.287 88 A HA 0.789 5.109 4.320 0.000 0.000 0.273 88 A C 1.173 178.759 177.584 0.004 0.000 1.091 88 A CA 0.386 52.433 52.037 0.018 0.000 0.817 88 A CB 0.540 19.552 19.000 0.021 0.000 1.069 88 A HN 0.193 nan 8.150 nan 0.000 0.492 89 K N -0.752 119.665 120.400 0.029 0.000 2.481 89 K HA 0.200 4.520 4.320 0.000 0.000 0.210 89 K C -1.149 175.324 176.600 -0.212 0.000 1.161 89 K CA 0.467 56.706 56.287 -0.079 0.000 1.023 89 K CB 0.561 33.023 32.500 -0.063 0.000 0.971 89 K HN 0.694 nan 8.250 nan 0.000 0.577 90 Y N -0.886 119.412 120.300 -0.003 0.000 2.638 90 Y HA 0.488 5.038 4.550 0.000 0.000 0.339 90 Y C -0.733 175.159 175.900 -0.014 0.000 1.084 90 Y CA -1.125 56.976 58.100 0.002 0.000 1.068 90 Y CB 2.252 40.739 38.460 0.045 0.000 1.294 90 Y HN -0.319 nan 8.280 nan 0.000 0.480 91 V N 3.046 123.063 119.914 0.170 0.000 2.808 91 V HA 0.544 4.664 4.120 0.000 0.000 0.308 91 V C -1.133 175.005 176.094 0.073 0.000 1.099 91 V CA -0.831 61.517 62.300 0.081 0.000 0.920 91 V CB 1.644 33.484 31.823 0.028 0.000 1.014 91 V HN 0.638 nan 8.190 nan 0.000 0.425 92 I N 6.949 127.546 120.570 0.044 0.000 2.471 92 I HA 0.346 4.516 4.170 0.000 0.000 0.286 92 I C -0.485 175.648 176.117 0.027 0.000 1.079 92 I CA 0.064 61.389 61.300 0.041 0.000 1.398 92 I CB 0.717 38.745 38.000 0.046 0.000 1.403 92 I HN 0.386 nan 8.210 nan 0.000 0.530 93 L N 5.322 126.556 121.223 0.019 0.000 2.408 93 L HA 0.556 4.896 4.340 0.000 0.000 0.268 93 L C 0.724 177.605 176.870 0.017 0.000 0.986 93 L CA -0.547 54.291 54.840 -0.003 0.000 0.820 93 L CB 1.876 43.905 42.059 -0.050 0.000 1.303 93 L HN 0.891 nan 8.230 nan 0.000 0.411 94 G N 0.298 109.122 108.800 0.040 0.000 2.141 94 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 94 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 94 G C 0.304 175.240 174.900 0.060 0.000 0.982 94 G CA -0.114 45.015 45.100 0.048 0.000 0.662 94 G HN 0.776 nan 8.290 nan 0.000 0.527 95 H N 1.481 120.565 119.070 0.024 0.000 3.038 95 H HA 0.209 4.765 4.556 0.000 0.000 0.338 95 H C 2.132 177.484 175.328 0.039 0.000 1.041 95 H CA 1.273 57.337 56.048 0.026 0.000 1.394 95 H CB 0.924 30.710 29.762 0.040 0.000 1.357 95 H HN 0.413 nan 8.280 nan 0.000 0.600 96 S N 3.015 118.482 115.700 -0.388 0.000 2.400 96 S HA -0.198 4.272 4.470 0.000 0.000 0.232 96 S C 1.496 176.159 174.600 0.104 0.000 1.025 96 S CA 1.580 59.706 58.200 -0.124 0.000 0.993 96 S CB -0.132 62.935 63.200 -0.221 0.000 0.808 96 S HN 0.764 nan 8.310 nan 0.000 0.478 97 E N 0.982 121.446 120.200 0.439 0.000 2.204 97 E HA -0.010 4.340 4.350 0.000 0.000 0.194 97 E C 2.486 179.362 176.600 0.461 0.000 0.989 97 E CA 0.733 57.406 56.400 0.454 0.000 0.824 97 E CB -0.056 29.959 29.700 0.524 0.000 0.756 97 E HN 0.526 nan 8.360 nan 0.000 0.477 98 R N 0.468 121.207 120.500 0.397 0.000 2.093 98 R HA 0.062 4.402 4.340 0.000 0.000 0.224 98 R C 2.260 178.722 176.300 0.270 0.000 1.101 98 R CA 0.525 56.862 56.100 0.395 0.000 0.979 98 R CB -0.160 30.305 30.300 0.274 0.000 0.877 98 R HN 0.093 nan 8.270 nan 0.000 0.441 99 R N 0.733 121.336 120.500 0.171 0.000 2.105 99 R HA -0.120 4.220 4.340 0.000 0.000 0.239 99 R C 2.565 178.890 176.300 0.042 0.000 1.135 99 R CA 2.050 58.214 56.100 0.108 0.000 0.967 99 R CB -0.179 30.155 30.300 0.056 0.000 0.861 99 R HN 0.275 nan 8.270 nan 0.000 0.442 100 S N -0.297 115.379 115.700 -0.040 0.000 2.297 100 S HA -0.075 4.395 4.470 0.000 0.000 0.200 100 S C 1.991 176.390 174.600 -0.334 0.000 1.011 100 S CA 0.319 58.405 58.200 -0.190 0.000 0.938 100 S CB -0.976 62.013 63.200 -0.352 0.000 0.924 100 S HN 0.279 nan 8.310 nan 0.000 0.504 101 Y N 0.941 121.057 120.300 -0.308 0.000 2.193 101 Y HA -0.038 4.513 4.550 0.000 0.000 0.285 101 Y C 1.653 176.878 175.900 -1.124 0.000 1.166 101 Y CA 1.402 59.093 58.100 -0.682 0.000 1.181 101 Y CB -0.369 37.617 38.460 -0.789 0.000 0.976 101 Y HN 0.298 nan 8.280 nan 0.000 0.520 102 F N -2.070 117.758 119.950 -0.203 0.000 2.654 102 F HA 0.234 4.761 4.527 0.000 0.000 0.303 102 F C 0.020 175.741 175.800 -0.132 0.000 1.099 102 F CA -0.530 57.360 58.000 -0.184 0.000 1.270 102 F CB -0.766 38.251 39.000 0.028 0.000 1.024 102 F HN 0.080 nan 8.300 nan 0.000 0.548 103 H N -0.610 118.547 119.070 0.144 0.000 2.770 103 H HA -0.190 4.366 4.556 0.000 0.000 0.309 103 H C -0.119 175.268 175.328 0.097 0.000 1.206 103 H CA 0.267 56.361 56.048 0.077 0.000 1.147 103 H CB -1.763 28.015 29.762 0.027 0.000 1.422 103 H HN 0.435 nan 8.280 nan 0.000 0.420 104 E N 2.630 122.978 120.200 0.247 0.000 2.129 104 E HA 0.032 4.382 4.350 0.000 0.000 0.283 104 E C 0.428 177.177 176.600 0.247 0.000 1.080 104 E CA -0.287 56.309 56.400 0.327 0.000 0.867 104 E CB 0.705 30.672 29.700 0.444 0.000 1.056 104 E HN 0.414 nan 8.360 nan 0.000 0.404 105 D N 2.931 123.455 120.400 0.207 0.000 2.383 105 D HA 0.002 4.642 4.640 0.000 0.000 0.248 105 D C 0.168 176.567 176.300 0.165 0.000 1.170 105 D CA -0.492 53.594 54.000 0.144 0.000 0.977 105 D CB 1.127 41.978 40.800 0.084 0.000 1.120 105 D HN 0.182 nan 8.370 nan 0.000 0.481 106 D N -0.064 120.401 120.400 0.108 0.000 2.123 106 D HA -0.197 4.444 4.640 0.000 0.000 0.196 106 D C 1.744 178.104 176.300 0.100 0.000 0.992 106 D CA 1.601 55.656 54.000 0.091 0.000 0.833 106 D CB -0.106 40.734 40.800 0.066 0.000 0.954 106 D HN 0.450 nan 8.370 nan 0.000 0.455 107 K N 0.209 120.674 120.400 0.108 0.000 2.103 107 K HA -0.115 4.205 4.320 0.000 0.000 0.204 107 K C 1.921 178.610 176.600 0.148 0.000 1.052 107 K CA 0.522 56.870 56.287 0.103 0.000 0.945 107 K CB -0.680 31.872 32.500 0.086 0.000 0.722 107 K HN -0.041 nan 8.250 nan 0.000 0.443 108 F N 1.332 121.282 119.950 0.001 0.000 2.091 108 F HA -0.216 4.311 4.527 0.000 0.000 0.299 108 F C 1.706 177.493 175.800 -0.022 0.000 1.103 108 F CA 1.381 59.373 58.000 -0.014 0.000 1.228 108 F CB -0.374 38.636 39.000 0.017 0.000 0.984 108 F HN 0.002 nan 8.300 nan 0.000 0.477 109 I N 0.276 120.878 120.570 0.053 0.000 2.226 109 I HA -0.238 3.933 4.170 0.000 0.000 0.245 109 I C 2.725 178.803 176.117 -0.065 0.000 1.100 109 I CA 1.427 62.694 61.300 -0.054 0.000 1.374 109 I CB -2.202 35.808 38.000 0.017 0.000 1.057 109 I HN 0.172 nan 8.210 nan 0.000 0.413 110 A N 0.687 123.501 122.820 -0.010 0.000 1.902 110 A HA -0.213 4.107 4.320 0.000 0.000 0.217 110 A C 1.991 179.554 177.584 -0.035 0.000 1.181 110 A CA 1.946 53.977 52.037 -0.010 0.000 0.623 110 A CB -0.591 18.426 19.000 0.028 0.000 0.818 110 A HN 0.352 nan 8.150 nan 0.000 0.443 111 D N -0.171 120.199 120.400 -0.049 0.000 2.117 111 D HA -0.103 4.537 4.640 0.000 0.000 0.198 111 D C 1.925 178.153 176.300 -0.119 0.000 0.982 111 D CA 1.344 55.299 54.000 -0.075 0.000 0.828 111 D CB -0.293 40.458 40.800 -0.082 0.000 0.967 111 D HN 0.488 nan 8.370 nan 0.000 0.464 112 K N 0.020 120.287 120.400 -0.222 0.000 2.097 112 K HA -0.075 4.245 4.320 0.000 0.000 0.206 112 K C 2.110 178.661 176.600 -0.082 0.000 1.049 112 K CA 1.199 57.362 56.287 -0.207 0.000 0.933 112 K CB -0.139 32.164 32.500 -0.329 0.000 0.717 112 K HN 0.077 nan 8.250 nan 0.000 0.442 113 T N 1.230 115.729 114.554 -0.092 0.000 2.701 113 T HA -0.147 4.203 4.350 0.000 0.000 0.263 113 T C 1.801 176.453 174.700 -0.079 0.000 1.040 113 T CA 1.190 63.232 62.100 -0.096 0.000 1.147 113 T CB -0.066 68.730 68.868 -0.120 0.000 0.865 113 T HN 0.256 nan 8.240 nan 0.000 0.426 114 K N 0.099 120.471 120.400 -0.047 0.000 2.044 114 K HA -0.159 4.161 4.320 0.000 0.000 0.210 114 K C 2.113 178.704 176.600 -0.015 0.000 1.049 114 K CA 1.525 57.796 56.287 -0.027 0.000 0.927 114 K CB -0.365 32.137 32.500 0.004 0.000 0.713 114 K HN 0.289 nan 8.250 nan 0.000 0.443 115 F N 1.116 120.994 119.950 -0.119 0.000 2.102 115 F HA -0.148 4.380 4.527 0.000 0.000 0.298 115 F C 2.105 177.841 175.800 -0.107 0.000 1.105 115 F CA 1.588 59.518 58.000 -0.117 0.000 1.239 115 F CB -0.546 38.361 39.000 -0.155 0.000 0.991 115 F HN 0.126 nan 8.300 nan 0.000 0.474 116 A N 0.566 123.331 122.820 -0.092 0.000 1.877 116 A HA -0.155 4.165 4.320 0.000 0.000 0.216 116 A C 2.279 179.727 177.584 -0.227 0.000 1.186 116 A CA 1.890 53.822 52.037 -0.175 0.000 0.620 116 A CB -1.255 17.699 19.000 -0.077 0.000 0.822 116 A HN 0.486 nan 8.150 nan 0.000 0.443 117 L N -0.619 120.494 121.223 -0.183 0.000 2.083 117 L HA -0.125 4.215 4.340 0.000 0.000 0.209 117 L C 2.795 179.550 176.870 -0.192 0.000 1.083 117 L CA 0.971 55.709 54.840 -0.171 0.000 0.752 117 L CB -0.802 41.171 42.059 -0.142 0.000 0.899 117 L HN 0.492 nan 8.230 nan 0.000 0.433 118 G N -0.833 107.827 108.800 -0.234 0.000 2.450 118 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 118 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 118 G C 1.457 176.173 174.900 -0.305 0.000 1.130 118 G CA 0.378 45.325 45.100 -0.255 0.000 0.760 118 G HN 0.315 nan 8.290 nan 0.000 0.557 119 Q N -0.234 119.325 119.800 -0.400 0.000 2.360 119 Q HA 0.199 4.539 4.340 0.000 0.000 0.202 119 Q C 1.532 177.402 176.000 -0.217 0.000 0.915 119 Q CA 0.529 56.125 55.803 -0.345 0.000 0.943 119 Q CB 0.466 28.933 28.738 -0.451 0.000 1.064 119 Q HN 0.544 nan 8.270 nan 0.000 0.511 120 G N 0.553 109.236 108.800 -0.196 0.000 2.160 120 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 120 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 120 G C -0.126 174.672 174.900 -0.171 0.000 1.022 120 G CA 0.237 45.242 45.100 -0.159 0.000 0.741 120 G HN 0.198 nan 8.290 nan 0.000 0.508 121 V N 0.238 120.040 119.914 -0.186 0.000 2.459 121 V HA 0.792 4.912 4.120 0.000 0.000 0.295 121 V C 1.197 177.155 176.094 -0.227 0.000 1.029 121 V CA -0.210 61.971 62.300 -0.199 0.000 0.874 121 V CB 1.710 33.450 31.823 -0.139 0.000 0.985 121 V HN 0.763 nan 8.190 nan 0.000 0.438 122 G N 3.069 111.643 108.800 -0.377 0.000 2.544 122 G HA2 0.449 4.410 3.960 0.000 0.000 0.242 122 G HA3 0.449 4.410 3.960 0.000 0.000 0.242 122 G C -0.664 174.218 174.900 -0.030 0.000 1.247 122 G CA -0.133 44.752 45.100 -0.358 0.000 0.840 122 G HN 0.580 nan 8.290 nan 0.000 0.578 123 V N 2.149 122.091 119.914 0.046 0.000 2.540 123 V HA 0.326 4.446 4.120 0.000 0.000 0.302 123 V C -0.008 176.119 176.094 0.056 0.000 1.035 123 V CA -0.561 61.767 62.300 0.047 0.000 0.873 123 V CB 1.819 33.592 31.823 -0.083 0.000 0.992 123 V HN 0.618 nan 8.190 nan 0.000 0.428 124 I N 5.631 126.235 120.570 0.056 0.000 2.287 124 I HA 0.270 4.440 4.170 0.000 0.000 0.290 124 I C -0.459 175.641 176.117 -0.029 0.000 1.069 124 I CA -0.327 60.957 61.300 -0.027 0.000 1.237 124 I CB 1.066 39.065 38.000 -0.001 0.000 1.418 124 I HN 0.390 nan 8.210 nan 0.000 0.481 125 L N 8.211 129.394 121.223 -0.065 0.000 2.260 125 L HA 0.413 4.753 4.340 0.000 0.000 0.289 125 L C -0.400 176.452 176.870 -0.031 0.000 1.057 125 L CA 0.105 54.911 54.840 -0.057 0.000 0.811 125 L CB 0.493 42.491 42.059 -0.102 0.000 1.184 125 L HN 0.568 nan 8.230 nan 0.000 0.429 126 C N 6.561 125.847 119.300 -0.023 0.000 2.350 126 C HA 0.703 5.163 4.460 0.000 0.000 0.348 126 C C 0.361 175.323 174.990 -0.045 0.000 1.260 126 C CA -0.904 58.084 59.018 -0.051 0.000 1.966 126 C CB -0.174 27.510 27.740 -0.094 0.000 2.380 126 C HN 0.837 nan 8.230 nan 0.000 0.535 127 I N 0.575 121.116 120.570 -0.047 0.000 3.074 127 I HA 1.031 5.202 4.170 0.000 0.000 0.310 127 I C -0.168 175.897 176.117 -0.087 0.000 1.153 127 I CA -0.529 60.758 61.300 -0.021 0.000 0.993 127 I CB 2.328 40.362 38.000 0.057 0.000 1.237 127 I HN 0.800 nan 8.210 nan 0.000 0.443 128 G N 2.290 111.049 108.800 -0.067 0.000 2.376 128 G HA2 0.329 4.289 3.960 0.000 0.000 0.302 128 G HA3 0.329 4.289 3.960 0.000 0.000 0.302 128 G C -1.948 172.913 174.900 -0.066 0.000 1.586 128 G CA -0.674 44.333 45.100 -0.156 0.000 0.907 128 G HN 0.996 nan 8.290 nan 0.000 0.655 129 E N 0.080 120.269 120.200 -0.019 0.000 2.227 129 E HA 0.679 5.029 4.350 0.000 0.000 0.268 129 E C 0.480 177.065 176.600 -0.026 0.000 0.990 129 E CA -0.199 56.201 56.400 0.000 0.000 0.856 129 E CB 1.511 31.239 29.700 0.046 0.000 1.159 129 E HN 0.747 nan 8.360 nan 0.000 0.401 130 T N -0.526 114.015 114.554 -0.022 0.000 2.754 130 T HA 0.099 4.449 4.350 0.000 0.000 0.286 130 T C 1.279 175.976 174.700 -0.005 0.000 0.997 130 T CA -0.512 61.573 62.100 -0.025 0.000 0.982 130 T CB 0.583 69.435 68.868 -0.027 0.000 1.027 130 T HN 0.459 nan 8.240 nan 0.000 0.529 131 L N 0.553 121.773 121.223 -0.005 0.000 2.046 131 L HA 0.039 4.379 4.340 0.000 0.000 0.208 131 L C 2.393 179.269 176.870 0.010 0.000 1.077 131 L CA 1.847 56.692 54.840 0.009 0.000 0.747 131 L CB -1.184 40.880 42.059 0.007 0.000 0.896 131 L HN 0.754 nan 8.230 nan 0.000 0.432 132 E N 0.030 120.231 120.200 0.003 0.000 2.077 132 E HA -0.201 4.149 4.350 0.000 0.000 0.193 132 E C 2.135 178.738 176.600 0.005 0.000 0.989 132 E CA 1.561 57.963 56.400 0.003 0.000 0.800 132 E CB -0.249 29.449 29.700 -0.003 0.000 0.746 132 E HN 0.587 nan 8.360 nan 0.000 0.452 133 E N 0.319 120.522 120.200 0.005 0.000 2.051 133 E HA -0.210 4.140 4.350 0.000 0.000 0.192 133 E C 1.837 178.447 176.600 0.017 0.000 0.991 133 E CA 1.097 57.502 56.400 0.008 0.000 0.799 133 E CB -0.003 29.701 29.700 0.007 0.000 0.748 133 E HN -0.082 nan 8.360 nan 0.000 0.449 134 K N 1.704 122.120 120.400 0.026 0.000 2.034 134 K HA -0.203 4.117 4.320 0.000 0.000 0.214 134 K C 1.659 178.275 176.600 0.028 0.000 1.051 134 K CA 1.738 58.047 56.287 0.037 0.000 0.931 134 K CB -0.186 32.342 32.500 0.046 0.000 0.715 134 K HN -0.026 nan 8.250 nan 0.000 0.446 135 K N -0.529 119.884 120.400 0.022 0.000 2.211 135 K HA 0.000 4.320 4.320 0.000 0.000 0.203 135 K C 1.765 178.373 176.600 0.013 0.000 1.050 135 K CA 0.973 57.270 56.287 0.018 0.000 0.945 135 K CB -0.067 32.442 32.500 0.015 0.000 0.732 135 K HN 0.227 nan 8.250 nan 0.000 0.451 136 A N 0.459 123.285 122.820 0.011 0.000 2.238 136 A HA 0.153 4.473 4.320 0.000 0.000 0.208 136 A C 1.346 178.935 177.584 0.008 0.000 1.177 136 A CA 0.834 52.876 52.037 0.008 0.000 0.804 136 A CB -0.309 18.694 19.000 0.005 0.000 0.823 136 A HN 0.396 nan 8.150 nan 0.000 0.482 137 G N -0.758 108.048 108.800 0.011 0.000 2.136 137 G HA2 -0.218 3.742 3.960 0.000 0.000 0.242 137 G HA3 -0.218 3.742 3.960 0.000 0.000 0.242 137 G C 0.561 175.464 174.900 0.006 0.000 0.989 137 G CA 0.501 45.607 45.100 0.010 0.000 0.682 137 G HN 0.315 nan 8.290 nan 0.000 0.522 138 K N 0.286 120.690 120.400 0.007 0.000 2.397 138 K HA 0.222 4.542 4.320 0.000 0.000 0.202 138 K C 2.076 178.677 176.600 0.001 0.000 1.022 138 K CA 0.665 56.953 56.287 0.000 0.000 1.141 138 K CB -0.144 32.356 32.500 -0.000 0.000 0.857 138 K HN 0.355 nan 8.250 nan 0.000 0.514 139 T N 1.835 116.397 114.554 0.013 0.000 2.635 139 T HA -0.118 4.232 4.350 0.000 0.000 0.267 139 T C 1.861 176.557 174.700 -0.007 0.000 1.040 139 T CA 1.297 63.415 62.100 0.030 0.000 1.156 139 T CB -0.072 68.825 68.868 0.048 0.000 0.863 139 T HN 0.174 nan 8.240 nan 0.000 0.430 140 L N 0.382 121.580 121.223 -0.041 0.000 2.156 140 L HA -0.049 4.291 4.340 0.000 0.000 0.208 140 L C 2.464 179.257 176.870 -0.129 0.000 1.095 140 L CA 0.942 55.722 54.840 -0.100 0.000 0.770 140 L CB -0.533 41.466 42.059 -0.099 0.000 0.914 140 L HN 0.151 nan 8.230 nan 0.000 0.439 141 D N -0.107 120.245 120.400 -0.081 0.000 2.116 141 D HA -0.179 4.461 4.640 0.000 0.000 0.193 141 D C 2.273 178.528 176.300 -0.076 0.000 0.998 141 D CA 1.196 55.151 54.000 -0.075 0.000 0.836 141 D CB -0.160 40.617 40.800 -0.038 0.000 0.951 141 D HN 0.014 nan 8.370 nan 0.000 0.449 142 V N 0.551 120.437 119.914 -0.047 0.000 2.307 142 V HA -0.200 3.920 4.120 0.000 0.000 0.245 142 V C 2.613 178.680 176.094 -0.045 0.000 1.045 142 V CA 1.745 64.027 62.300 -0.030 0.000 1.024 142 V CB -0.585 31.236 31.823 -0.003 0.000 0.651 142 V HN 0.216 nan 8.190 nan 0.000 0.449 143 V N -1.873 118.007 119.914 -0.057 0.000 2.667 143 V HA -0.139 3.981 4.120 0.000 0.000 0.252 143 V C 2.079 178.070 176.094 -0.172 0.000 1.065 143 V CA 1.706 63.971 62.300 -0.058 0.000 1.083 143 V CB -0.829 30.987 31.823 -0.011 0.000 0.692 143 V HN 0.573 nan 8.190 nan 0.000 0.468 144 E N 0.702 120.700 120.200 -0.336 0.000 2.106 144 E HA -0.201 4.149 4.350 0.000 0.000 0.192 144 E C 2.405 178.895 176.600 -0.183 0.000 0.984 144 E CA 1.413 57.473 56.400 -0.567 0.000 0.806 144 E CB -0.200 29.036 29.700 -0.774 0.000 0.750 144 E HN 0.653 nan 8.360 nan 0.000 0.458 145 R N 1.082 121.525 120.500 -0.094 0.000 2.066 145 R HA -0.183 4.157 4.340 0.000 0.000 0.232 145 R C 2.158 178.470 176.300 0.020 0.000 1.131 145 R CA 1.593 57.686 56.100 -0.012 0.000 0.955 145 R CB -0.007 30.288 30.300 -0.008 0.000 0.851 145 R HN 0.178 nan 8.270 nan 0.000 0.432 146 Q N 0.320 120.126 119.800 0.011 0.000 2.061 146 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 146 Q C 2.280 178.325 176.000 0.074 0.000 0.984 146 Q CA 1.821 57.648 55.803 0.039 0.000 0.846 146 Q CB -0.124 28.632 28.738 0.029 0.000 0.902 146 Q HN 0.387 nan 8.270 nan 0.000 0.421 147 L N 0.223 121.501 121.223 0.091 0.000 2.109 147 L HA -0.156 4.184 4.340 0.000 0.000 0.207 147 L C 1.820 178.821 176.870 0.219 0.000 1.086 147 L CA 1.029 55.982 54.840 0.189 0.000 0.760 147 L CB -0.340 41.880 42.059 0.268 0.000 0.910 147 L HN 0.264 nan 8.230 nan 0.000 0.437 148 N N -0.172 118.650 118.700 0.202 0.000 2.223 148 N HA -0.156 4.584 4.740 0.000 0.000 0.185 148 N C 1.924 177.510 175.510 0.128 0.000 1.016 148 N CA 0.940 54.105 53.050 0.191 0.000 0.863 148 N CB -0.110 38.486 38.487 0.182 0.000 0.983 148 N HN 0.315 nan 8.380 nan 0.000 0.429 149 A N 0.524 123.406 122.820 0.104 0.000 1.902 149 A HA -0.094 4.226 4.320 0.000 0.000 0.217 149 A C 2.317 179.953 177.584 0.088 0.000 1.181 149 A CA 1.130 53.218 52.037 0.083 0.000 0.623 149 A CB -0.669 18.373 19.000 0.071 0.000 0.818 149 A HN 0.107 nan 8.150 nan 0.000 0.443 150 V N -0.051 119.929 119.914 0.109 0.000 2.427 150 V HA -0.208 3.912 4.120 0.000 0.000 0.248 150 V C 2.431 178.611 176.094 0.144 0.000 1.051 150 V CA 1.749 64.115 62.300 0.109 0.000 1.048 150 V CB -0.679 31.218 31.823 0.122 0.000 0.666 150 V HN 0.561 nan 8.190 nan 0.000 0.456 151 L N -0.355 120.972 121.223 0.173 0.000 2.362 151 L HA -0.076 4.264 4.340 0.000 0.000 0.219 151 L C 2.521 179.446 176.870 0.092 0.000 1.134 151 L CA 0.835 55.765 54.840 0.151 0.000 0.807 151 L CB -0.481 41.641 42.059 0.105 0.000 0.927 151 L HN 0.318 nan 8.230 nan 0.000 0.447 152 E N 0.121 120.369 120.200 0.080 0.000 2.268 152 E HA -0.162 4.188 4.350 0.000 0.000 0.195 152 E C 1.630 178.260 176.600 0.049 0.000 0.995 152 E CA 0.904 57.338 56.400 0.056 0.000 0.836 152 E CB 0.199 29.930 29.700 0.051 0.000 0.763 152 E HN 0.517 nan 8.360 nan 0.000 0.491 153 E N -0.452 119.782 120.200 0.056 0.000 2.399 153 E HA 0.117 4.467 4.350 0.000 0.000 0.205 153 E C 0.057 176.684 176.600 0.045 0.000 0.906 153 E CA 0.157 56.582 56.400 0.041 0.000 0.998 153 E CB 1.446 31.163 29.700 0.029 0.000 1.002 153 E HN -0.087 nan 8.360 nan 0.000 0.501 154 V N 1.998 121.957 119.914 0.076 0.000 2.524 154 V HA 0.285 4.405 4.120 0.000 0.000 0.297 154 V C 0.435 176.660 176.094 0.218 0.000 1.035 154 V CA -0.453 61.907 62.300 0.100 0.000 0.867 154 V CB 2.140 33.986 31.823 0.038 0.000 1.004 154 V HN -0.040 nan 8.190 nan 0.000 0.426 155 K N 1.109 121.613 120.400 0.172 0.000 2.402 155 K HA 0.186 4.506 4.320 0.000 0.000 0.203 155 K C 0.001 176.735 176.600 0.224 0.000 1.077 155 K CA -0.193 56.198 56.287 0.173 0.000 1.051 155 K CB 0.697 33.226 32.500 0.048 0.000 0.907 155 K HN 0.640 nan 8.250 nan 0.000 0.554 156 D N 0.237 120.769 120.400 0.219 0.000 2.411 156 D HA 0.060 4.700 4.640 0.000 0.000 0.225 156 D C -0.325 176.148 176.300 0.288 0.000 1.156 156 D CA -0.397 53.712 54.000 0.183 0.000 0.874 156 D CB 0.319 41.163 40.800 0.073 0.000 1.034 156 D HN -0.116 nan 8.370 nan 0.000 0.502 157 F N 2.040 121.975 119.950 -0.025 0.000 2.645 157 F HA 0.112 4.639 4.527 0.000 0.000 0.300 157 F C 2.206 177.991 175.800 -0.024 0.000 1.115 157 F CA -0.228 57.757 58.000 -0.025 0.000 1.355 157 F CB -0.297 38.688 39.000 -0.025 0.000 1.026 157 F HN 0.281 nan 8.300 nan 0.000 0.536 158 T N -0.445 114.184 114.554 0.124 0.000 2.653 158 T HA -0.311 4.039 4.350 0.000 0.000 0.268 158 T C 1.643 176.363 174.700 0.033 0.000 1.035 158 T CA 1.703 63.840 62.100 0.063 0.000 1.154 158 T CB -0.303 68.584 68.868 0.033 0.000 0.862 158 T HN 0.345 nan 8.240 nan 0.000 0.441 159 N N 1.003 119.699 118.700 -0.008 0.000 2.376 159 N HA 0.245 4.985 4.740 0.000 0.000 0.249 159 N C -1.056 174.425 175.510 -0.050 0.000 1.140 159 N CA -0.247 52.782 53.050 -0.036 0.000 0.870 159 N CB 0.323 38.756 38.487 -0.090 0.000 1.124 159 N HN 0.099 nan 8.380 nan 0.000 0.505 160 V N 1.265 121.144 119.914 -0.058 0.000 2.715 160 V HA 0.462 4.582 4.120 0.000 0.000 0.310 160 V C -0.078 175.958 176.094 -0.097 0.000 1.054 160 V CA -0.815 61.408 62.300 -0.129 0.000 0.928 160 V CB 1.834 33.438 31.823 -0.364 0.000 1.007 160 V HN 0.007 nan 8.190 nan 0.000 0.437 161 V N 1.871 121.680 119.914 -0.175 0.000 2.735 161 V HA 0.791 4.911 4.120 0.000 0.000 0.310 161 V C -0.663 175.332 176.094 -0.164 0.000 1.061 161 V CA -0.746 61.399 62.300 -0.258 0.000 0.913 161 V CB 1.775 33.197 31.823 -0.670 0.000 1.005 161 V HN 0.482 nan 8.190 nan 0.000 0.428 162 V N 3.633 123.495 119.914 -0.087 0.000 2.394 162 V HA 0.803 4.923 4.120 0.000 0.000 0.282 162 V C 0.667 176.727 176.094 -0.057 0.000 1.031 162 V CA 0.180 62.459 62.300 -0.035 0.000 0.881 162 V CB 1.418 33.265 31.823 0.040 0.000 0.982 162 V HN 1.333 nan 8.190 nan 0.000 0.451 163 A N 4.846 127.643 122.820 -0.038 0.000 2.287 163 A HA 0.631 4.951 4.320 0.000 0.000 0.317 163 A C -1.074 176.509 177.584 -0.002 0.000 1.220 163 A CA -0.483 51.541 52.037 -0.021 0.000 0.835 163 A CB 0.408 19.396 19.000 -0.020 0.000 1.180 163 A HN 0.832 nan 8.150 nan 0.000 0.500 164 Y N 2.360 122.599 120.300 -0.101 0.000 2.425 164 Y HA 0.438 4.988 4.550 0.000 0.000 0.347 164 Y C -0.163 175.689 175.900 -0.080 0.000 0.976 164 Y CA -0.238 57.816 58.100 -0.077 0.000 1.190 164 Y CB 0.702 39.121 38.460 -0.068 0.000 1.136 164 Y HN 0.667 nan 8.280 nan 0.000 0.517 165 E N 8.793 128.594 120.200 -0.665 0.000 2.402 165 E HA 0.254 4.604 4.350 0.000 0.000 0.244 165 E C -2.789 173.430 176.600 -0.634 0.000 0.945 165 E CA -2.307 53.745 56.400 -0.580 0.000 0.774 165 E CB 1.204 30.677 29.700 -0.378 0.000 1.296 165 E HN 0.488 nan 8.360 nan 0.000 0.414 166 P HA -0.060 nan 4.420 nan 0.000 0.264 166 P C 0.201 177.370 177.300 -0.217 0.000 1.193 166 P CA 0.028 62.891 63.100 -0.394 0.000 0.763 166 P CB 0.595 32.204 31.700 -0.152 0.000 0.810 170 I N 1.965 122.531 120.570 -0.007 0.000 2.291 170 I HA 0.473 4.643 4.170 0.000 0.000 0.292 170 I C 1.276 177.420 176.117 0.045 0.000 1.064 170 I CA 1.859 63.166 61.300 0.012 0.000 1.269 170 I CB -0.175 37.826 38.000 0.002 0.000 1.418 170 I HN 1.014 nan 8.210 nan 0.000 0.485 171 G N 4.735 113.567 108.800 0.054 0.000 2.196 171 G HA2 -0.362 3.598 3.960 0.000 0.000 0.268 171 G HA3 -0.362 3.598 3.960 0.000 0.000 0.268 171 G C 0.934 175.865 174.900 0.051 0.000 0.975 171 G CA 0.927 46.061 45.100 0.056 0.000 0.648 171 G HN 0.706 nan 8.290 nan 0.000 0.538 172 T N -0.655 113.929 114.554 0.051 0.000 3.129 172 T HA 0.419 4.769 4.350 0.000 0.000 0.251 172 T C 1.962 176.693 174.700 0.053 0.000 1.117 172 T CA 1.559 63.688 62.100 0.048 0.000 1.034 172 T CB -0.616 68.278 68.868 0.044 0.000 0.968 172 T HN 2.187 nan 8.240 nan 0.000 0.526 173 G N 1.554 110.391 108.800 0.061 0.000 2.273 173 G HA2 -0.180 3.780 3.960 0.000 0.000 0.280 173 G HA3 -0.180 3.780 3.960 0.000 0.000 0.280 173 G C -0.035 174.912 174.900 0.078 0.000 1.047 173 G CA 0.419 45.559 45.100 0.067 0.000 0.869 173 G HN 0.641 nan 8.290 nan 0.000 0.502 174 L N -0.246 121.033 121.223 0.093 0.000 2.457 174 L HA 0.568 4.908 4.340 0.000 0.000 0.259 174 L C 0.645 177.602 176.870 0.145 0.000 1.377 174 L CA -0.383 54.519 54.840 0.102 0.000 0.887 174 L CB 0.880 42.985 42.059 0.078 0.000 1.085 174 L HN 0.406 nan 8.230 nan 0.000 0.509 175 A N 1.301 124.243 122.820 0.203 0.000 2.371 175 A HA 0.775 5.095 4.320 0.000 0.000 0.257 175 A C 0.646 178.415 177.584 0.308 0.000 1.089 175 A CA 0.066 52.304 52.037 0.335 0.000 0.794 175 A CB 0.823 20.102 19.000 0.465 0.000 1.029 175 A HN 0.643 nan 8.150 nan 0.000 0.488 176 A N 1.598 124.668 122.820 0.415 0.000 2.462 176 A HA 0.511 4.831 4.320 0.000 0.000 0.243 176 A C 1.050 178.762 177.584 0.214 0.000 1.076 176 A CA 0.429 52.653 52.037 0.312 0.000 0.773 176 A CB -0.471 18.765 19.000 0.394 0.000 1.010 176 A HN 1.754 nan 8.150 nan 0.000 0.493 177 T N 0.639 115.245 114.554 0.087 0.000 2.855 177 T HA 0.208 4.558 4.350 0.000 0.000 0.314 177 T C -1.696 172.911 174.700 -0.154 0.000 1.077 177 T CA -0.540 61.530 62.100 -0.049 0.000 1.095 177 T CB 0.260 69.094 68.868 -0.057 0.000 0.987 177 T HN 0.366 nan 8.240 nan 0.000 0.546 178 P HA -0.065 nan 4.420 nan 0.000 0.216 178 P C 1.244 178.414 177.300 -0.216 0.000 1.150 178 P CA 1.079 63.843 63.100 -0.560 0.000 0.837 178 P CB 0.053 31.274 31.700 -0.798 0.000 0.786 179 E N -0.747 119.359 120.200 -0.156 0.000 2.107 179 E HA -0.140 4.210 4.350 0.000 0.000 0.191 179 E C 1.743 178.319 176.600 -0.041 0.000 0.982 179 E CA 0.984 57.334 56.400 -0.084 0.000 0.809 179 E CB -1.051 28.608 29.700 -0.069 0.000 0.756 179 E HN 0.264 nan 8.360 nan 0.000 0.459 180 D N 0.532 120.922 120.400 -0.016 0.000 2.116 180 D HA -0.183 4.457 4.640 0.000 0.000 0.193 180 D C 1.854 178.189 176.300 0.058 0.000 0.998 180 D CA 1.752 55.775 54.000 0.037 0.000 0.836 180 D CB -0.348 40.503 40.800 0.084 0.000 0.951 180 D HN 0.221 nan 8.370 nan 0.000 0.449 181 A N 0.774 123.628 122.820 0.057 0.000 1.877 181 A HA -0.236 4.084 4.320 0.000 0.000 0.216 181 A C 2.177 179.711 177.584 -0.084 0.000 1.186 181 A CA 2.062 54.130 52.037 0.052 0.000 0.620 181 A CB -0.713 18.274 19.000 -0.022 0.000 0.822 181 A HN 0.181 nan 8.150 nan 0.000 0.443 182 Q N 0.443 120.189 119.800 -0.089 0.000 2.096 182 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 182 Q C 1.322 177.320 176.000 -0.003 0.000 0.982 182 Q CA 2.396 58.159 55.803 -0.068 0.000 0.850 182 Q CB -0.440 28.268 28.738 -0.050 0.000 0.901 182 Q HN 0.610 nan 8.270 nan 0.000 0.422 183 D N -0.320 120.079 120.400 -0.002 0.000 2.097 183 D HA -0.118 4.522 4.640 0.000 0.000 0.195 183 D C 1.946 178.248 176.300 0.004 0.000 0.989 183 D CA 1.504 55.506 54.000 0.004 0.000 0.827 183 D CB -0.199 40.600 40.800 -0.001 0.000 0.966 183 D HN 0.398 nan 8.370 nan 0.000 0.456 184 I N 0.408 120.973 120.570 -0.009 0.000 2.252 184 I HA -0.224 3.946 4.170 0.000 0.000 0.245 184 I C 2.341 178.427 176.117 -0.051 0.000 1.102 184 I CA 0.991 62.233 61.300 -0.096 0.000 1.385 184 I CB -0.307 37.522 38.000 -0.285 0.000 1.064 184 I HN 0.134 nan 8.210 nan 0.000 0.414 185 H N 0.515 119.506 119.070 -0.133 0.000 2.352 185 H HA -0.163 4.393 4.556 0.000 0.000 0.299 185 H C 2.398 177.705 175.328 -0.036 0.000 1.097 185 H CA 1.201 57.208 56.048 -0.069 0.000 1.311 185 H CB 0.033 29.791 29.762 -0.006 0.000 1.377 185 H HN 0.400 nan 8.280 nan 0.000 0.504 186 A N 0.586 123.472 122.820 0.110 0.000 1.940 186 A HA -0.182 4.138 4.320 0.000 0.000 0.219 186 A C 2.621 180.223 177.584 0.031 0.000 1.176 186 A CA 1.827 53.897 52.037 0.054 0.000 0.631 186 A CB -0.544 18.477 19.000 0.035 0.000 0.814 186 A HN 0.269 nan 8.150 nan 0.000 0.446 187 S N -0.393 115.314 115.700 0.012 0.000 2.355 187 S HA -0.070 4.401 4.470 0.000 0.000 0.222 187 S C 1.806 176.421 174.600 0.026 0.000 1.031 187 S CA 1.325 59.530 58.200 0.007 0.000 0.993 187 S CB -0.456 62.728 63.200 -0.026 0.000 0.859 187 S HN 0.539 nan 8.310 nan 0.000 0.453 188 I N 1.171 121.731 120.570 -0.016 0.000 2.208 188 I HA -0.220 3.950 4.170 0.000 0.000 0.245 188 I C 2.694 178.857 176.117 0.077 0.000 1.097 188 I CA 1.220 62.530 61.300 0.017 0.000 1.363 188 I CB -0.267 37.689 38.000 -0.073 0.000 1.051 188 I HN 0.198 nan 8.210 nan 0.000 0.413 189 R N 1.293 121.813 120.500 0.033 0.000 2.081 189 R HA -0.231 4.109 4.340 0.000 0.000 0.235 189 R C 2.359 178.671 176.300 0.020 0.000 1.131 189 R CA 1.759 57.871 56.100 0.020 0.000 0.960 189 R CB -0.134 30.178 30.300 0.019 0.000 0.856 189 R HN 0.240 nan 8.270 nan 0.000 0.436 190 K N -0.413 120.011 120.400 0.041 0.000 2.097 190 K HA -0.177 4.143 4.320 0.000 0.000 0.205 190 K C 1.896 178.523 176.600 0.045 0.000 1.050 190 K CA 1.382 57.687 56.287 0.030 0.000 0.938 190 K CB -0.254 32.267 32.500 0.036 0.000 0.718 190 K HN 0.172 nan 8.250 nan 0.000 0.442 191 F N 1.479 121.400 119.950 -0.048 0.000 2.146 191 F HA -0.103 4.424 4.527 0.000 0.000 0.298 191 F C 1.569 177.326 175.800 -0.072 0.000 1.096 191 F CA 1.255 59.225 58.000 -0.051 0.000 1.275 191 F CB -0.107 38.867 39.000 -0.043 0.000 1.008 191 F HN -0.052 nan 8.300 nan 0.000 0.480 192 L N 0.014 121.168 121.223 -0.115 0.000 2.141 192 L HA -0.122 4.218 4.340 0.000 0.000 0.209 192 L C 2.799 179.506 176.870 -0.273 0.000 1.094 192 L CA 0.927 55.605 54.840 -0.271 0.000 0.763 192 L CB -1.083 40.879 42.059 -0.163 0.000 0.908 192 L HN 0.275 nan 8.230 nan 0.000 0.437 193 A N 0.126 122.843 122.820 -0.172 0.000 1.940 193 A HA -0.244 4.076 4.320 0.000 0.000 0.219 193 A C 2.528 180.008 177.584 -0.173 0.000 1.176 193 A CA 1.995 53.945 52.037 -0.145 0.000 0.631 193 A CB -0.673 18.276 19.000 -0.085 0.000 0.814 193 A HN 0.519 nan 8.150 nan 0.000 0.446 194 S N -0.914 114.656 115.700 -0.217 0.000 2.423 194 S HA -0.102 4.368 4.470 0.000 0.000 0.231 194 S C 1.714 176.154 174.600 -0.267 0.000 1.014 194 S CA 1.385 59.452 58.200 -0.221 0.000 0.965 194 S CB -0.089 62.974 63.200 -0.228 0.000 0.785 194 S HN 0.485 nan 8.310 nan 0.000 0.495 195 K N 0.552 120.736 120.400 -0.360 0.000 2.313 195 K HA 0.404 4.724 4.320 0.000 0.000 0.197 195 K C 1.634 178.091 176.600 -0.240 0.000 1.061 195 K CA 0.410 56.502 56.287 -0.326 0.000 0.980 195 K CB -0.114 32.117 32.500 -0.448 0.000 0.888 195 K HN 0.410 nan 8.250 nan 0.000 0.502 196 L N -0.114 120.959 121.223 -0.249 0.000 2.731 196 L HA 0.252 4.592 4.340 0.000 0.000 0.240 196 L C 0.504 177.286 176.870 -0.146 0.000 1.120 196 L CA -0.031 54.684 54.840 -0.209 0.000 0.913 196 L CB 0.428 42.314 42.059 -0.290 0.000 1.213 196 L HN 0.222 nan 8.230 nan 0.000 0.515 197 G N 0.727 109.446 108.800 -0.136 0.000 2.730 197 G HA2 -0.232 3.728 3.960 0.000 0.000 0.686 197 G HA3 -0.232 3.728 3.960 0.000 0.000 0.686 197 G C -0.424 174.424 174.900 -0.087 0.000 1.343 197 G CA -0.228 44.814 45.100 -0.097 0.000 0.826 197 G HN 0.170 nan 8.290 nan 0.000 0.582 198 D N -0.269 120.093 120.400 -0.063 0.000 2.234 198 D HA 0.033 4.673 4.640 0.000 0.000 0.205 198 D C 2.273 178.549 176.300 -0.040 0.000 0.962 198 D CA 1.355 55.325 54.000 -0.050 0.000 0.855 198 D CB 0.102 40.880 40.800 -0.037 0.000 0.951 198 D HN 0.554 nan 8.370 nan 0.000 0.500 199 K N 0.631 121.010 120.400 -0.036 0.000 2.025 199 K HA -0.048 4.272 4.320 0.000 0.000 0.207 199 K C 1.966 178.550 176.600 -0.027 0.000 1.049 199 K CA 1.258 57.530 56.287 -0.025 0.000 0.933 199 K CB -0.077 32.411 32.500 -0.020 0.000 0.714 199 K HN 0.043 nan 8.250 nan 0.000 0.438 200 A N 0.981 123.775 122.820 -0.044 0.000 1.902 200 A HA -0.084 4.236 4.320 0.000 0.000 0.217 200 A C 2.374 179.924 177.584 -0.058 0.000 1.181 200 A CA 1.888 53.895 52.037 -0.049 0.000 0.623 200 A CB -1.005 17.945 19.000 -0.084 0.000 0.818 200 A HN 0.495 nan 8.150 nan 0.000 0.443 201 A N 0.266 123.040 122.820 -0.078 0.000 1.902 201 A HA -0.104 4.216 4.320 0.000 0.000 0.217 201 A C 2.466 180.034 177.584 -0.027 0.000 1.181 201 A CA 2.335 54.331 52.037 -0.068 0.000 0.623 201 A CB -0.946 18.008 19.000 -0.077 0.000 0.818 201 A HN 1.086 nan 8.150 nan 0.000 0.443 202 S N -0.357 115.332 115.700 -0.017 0.000 2.515 202 S HA -0.052 4.418 4.470 0.000 0.000 0.231 202 S C 1.248 175.856 174.600 0.014 0.000 0.987 202 S CA 1.098 59.298 58.200 0.002 0.000 0.936 202 S CB -0.307 62.894 63.200 0.001 0.000 0.766 202 S HN 0.689 nan 8.310 nan 0.000 0.528 203 E N 0.154 120.361 120.200 0.012 0.000 2.452 203 E HA 0.230 4.580 4.350 0.000 0.000 0.197 203 E C -0.054 176.568 176.600 0.037 0.000 1.022 203 E CA -0.296 56.121 56.400 0.027 0.000 0.890 203 E CB 0.089 29.805 29.700 0.027 0.000 0.918 203 E HN 0.423 nan 8.360 nan 0.000 0.496 204 L N 2.158 123.399 121.223 0.031 0.000 2.361 204 L HA 0.144 4.484 4.340 0.000 0.000 0.278 204 L C -0.273 176.616 176.870 0.033 0.000 1.113 204 L CA -0.145 54.722 54.840 0.044 0.000 0.849 204 L CB 0.384 42.472 42.059 0.048 0.000 1.155 204 L HN -0.264 nan 8.230 nan 0.000 0.452 205 R N 5.507 126.013 120.500 0.010 0.000 2.347 205 R HA 0.468 4.808 4.340 0.000 0.000 0.304 205 R C -0.812 175.470 176.300 -0.031 0.000 1.072 205 R CA 0.310 56.406 56.100 -0.007 0.000 0.980 205 R CB 0.259 30.519 30.300 -0.066 0.000 0.986 205 R HN 0.626 nan 8.270 nan 0.000 0.448 206 I N 5.275 125.849 120.570 0.006 0.000 2.382 206 I HA 0.274 4.444 4.170 0.000 0.000 0.286 206 I C -0.450 175.702 176.117 0.057 0.000 1.002 206 I CA -0.561 60.706 61.300 -0.055 0.000 1.135 206 I CB 1.024 38.927 38.000 -0.162 0.000 1.288 206 I HN 0.282 nan 8.210 nan 0.000 0.448 207 L N 5.573 126.818 121.223 0.036 0.000 2.322 207 L HA 0.389 4.729 4.340 0.000 0.000 0.279 207 L C -0.597 176.432 176.870 0.264 0.000 1.036 207 L CA -0.954 53.960 54.840 0.124 0.000 0.807 207 L CB 1.145 43.237 42.059 0.055 0.000 1.226 207 L HN 0.451 nan 8.230 nan 0.000 0.433 208 Y N 1.049 121.383 120.300 0.057 0.000 2.436 208 Y HA 0.365 4.915 4.550 0.000 0.000 0.343 208 Y C 0.833 176.797 175.900 0.107 0.000 1.008 208 Y CA -0.692 57.454 58.100 0.077 0.000 1.241 208 Y CB 1.287 39.551 38.460 -0.326 0.000 1.153 208 Y HN 0.593 nan 8.280 nan 0.000 0.521 209 G N 4.324 112.838 108.800 -0.478 0.000 3.805 209 G HA2 0.328 4.288 3.960 0.000 0.000 0.290 209 G HA3 0.328 4.288 3.960 0.000 0.000 0.290 209 G C 0.385 174.970 174.900 -0.525 0.000 1.077 209 G CA 0.076 44.966 45.100 -0.351 0.000 0.852 209 G HN 0.979 nan 8.290 nan 0.000 0.531 210 G N -0.189 107.908 108.800 -1.172 0.000 2.557 210 G HA2 0.392 4.352 3.960 0.000 0.000 0.292 210 G HA3 0.392 4.352 3.960 0.000 0.000 0.292 210 G C 0.129 174.962 174.900 -0.111 0.000 1.237 210 G CA -0.251 44.472 45.100 -0.628 0.000 0.978 210 G HN 0.215 nan 8.290 nan 0.000 0.498 211 S N -0.680 115.099 115.700 0.130 0.000 2.509 211 S HA 0.430 4.900 4.470 0.000 0.000 0.287 211 S C 0.355 175.118 174.600 0.273 0.000 1.248 211 S CA 0.036 58.336 58.200 0.166 0.000 1.089 211 S CB -0.357 62.929 63.200 0.144 0.000 0.900 211 S HN 1.165 nan 8.310 nan 0.000 0.496 212 A N 5.239 128.165 122.820 0.177 0.000 2.310 212 A HA 0.619 4.940 4.320 0.000 0.000 0.304 212 A C -0.124 177.460 177.584 0.001 0.000 1.231 212 A CA -1.002 51.088 52.037 0.088 0.000 0.799 212 A CB 0.570 19.543 19.000 -0.044 0.000 1.162 212 A HN 0.946 nan 8.150 nan 0.000 0.486 213 N N 0.902 119.614 118.700 0.020 0.000 2.906 213 N HA 0.589 5.329 4.740 0.000 0.000 0.327 213 N C 0.997 176.498 175.510 -0.016 0.000 1.344 213 N CA -0.093 52.964 53.050 0.013 0.000 0.823 213 N CB 0.525 39.039 38.487 0.045 0.000 1.351 213 N HN 0.237 nan 8.380 nan 0.000 0.604 214 G N -1.376 107.426 108.800 0.004 0.000 2.650 214 G HA2 -0.080 3.880 3.960 0.000 0.000 0.214 214 G HA3 -0.080 3.880 3.960 0.000 0.000 0.214 214 G C 0.869 175.776 174.900 0.011 0.000 1.136 214 G CA 0.323 45.421 45.100 -0.003 0.000 0.789 214 G HN 0.485 nan 8.290 nan 0.000 0.536 215 S N 1.071 116.786 115.700 0.025 0.000 2.387 215 S HA -0.067 4.403 4.470 0.000 0.000 0.221 215 S C 2.249 176.879 174.600 0.050 0.000 1.041 215 S CA 0.978 59.197 58.200 0.032 0.000 0.959 215 S CB -0.083 63.136 63.200 0.032 0.000 0.843 215 S HN 0.648 nan 8.310 nan 0.000 0.488 216 N N 2.084 120.832 118.700 0.081 0.000 2.422 216 N HA 0.206 4.946 4.740 0.000 0.000 0.181 216 N C 1.332 176.986 175.510 0.241 0.000 1.080 216 N CA 0.930 54.062 53.050 0.136 0.000 0.893 216 N CB -0.453 38.149 38.487 0.192 0.000 0.973 216 N HN 0.251 nan 8.380 nan 0.000 0.456 217 A N 0.884 123.787 122.820 0.138 0.000 1.908 217 A HA -0.096 4.224 4.320 0.000 0.000 0.218 217 A C 2.248 180.029 177.584 0.329 0.000 1.181 217 A CA 1.692 53.807 52.037 0.131 0.000 0.627 217 A CB -1.125 17.759 19.000 -0.192 0.000 0.818 217 A HN 0.190 nan 8.150 nan 0.000 0.445 218 V N 1.031 121.047 119.914 0.169 0.000 2.688 218 V HA -0.196 3.924 4.120 0.000 0.000 0.256 218 V C 2.671 178.832 176.094 0.112 0.000 1.084 218 V CA 2.820 65.195 62.300 0.124 0.000 1.103 218 V CB -0.945 30.911 31.823 0.056 0.000 0.688 218 V HN 0.860 nan 8.190 nan 0.000 0.480 219 T N -3.322 111.287 114.554 0.092 0.000 3.072 219 T HA -0.059 4.291 4.350 0.000 0.000 0.266 219 T C 1.268 175.865 174.700 -0.172 0.000 1.127 219 T CA 1.127 63.180 62.100 -0.079 0.000 1.107 219 T CB -0.567 68.177 68.868 -0.207 0.000 0.910 219 T HN 0.514 nan 8.240 nan 0.000 0.513 220 F N 0.868 120.861 119.950 0.072 0.000 2.727 220 F HA 0.452 4.979 4.527 0.000 0.000 0.302 220 F C 2.169 177.980 175.800 0.019 0.000 1.097 220 F CA -0.637 57.387 58.000 0.040 0.000 1.330 220 F CB 0.029 39.096 39.000 0.112 0.000 1.084 220 F HN 0.077 nan 8.300 nan 0.000 0.578 221 K N 0.669 121.166 120.400 0.162 0.000 2.160 221 K HA -0.202 4.118 4.320 0.000 0.000 0.206 221 K C 0.462 177.066 176.600 0.006 0.000 1.047 221 K CA 1.882 58.204 56.287 0.058 0.000 0.930 221 K CB -0.061 32.448 32.500 0.015 0.000 0.720 221 K HN 0.167 nan 8.250 nan 0.000 0.450 222 D N 0.311 120.715 120.400 0.006 0.000 2.395 222 D HA 0.044 4.684 4.640 0.000 0.000 0.213 222 D C -0.525 175.768 176.300 -0.012 0.000 1.110 222 D CA 0.169 54.160 54.000 -0.014 0.000 0.835 222 D CB 0.540 41.326 40.800 -0.023 0.000 0.965 222 D HN -0.013 nan 8.370 nan 0.000 0.505 223 K N 1.039 121.441 120.400 0.003 0.000 2.267 223 K HA 0.413 4.733 4.320 0.000 0.000 0.282 223 K C 0.884 177.485 176.600 0.002 0.000 1.078 223 K CA -0.332 55.952 56.287 -0.005 0.000 0.903 223 K CB 1.579 34.075 32.500 -0.006 0.000 1.111 223 K HN -0.145 nan 8.250 nan 0.000 0.475 224 A N 2.968 125.790 122.820 0.004 0.000 1.978 224 A HA -0.178 4.142 4.320 0.000 0.000 0.220 224 A C 0.965 178.571 177.584 0.037 0.000 1.170 224 A CA 1.784 53.830 52.037 0.016 0.000 0.636 224 A CB -0.135 18.872 19.000 0.013 0.000 0.810 224 A HN 0.705 nan 8.150 nan 0.000 0.448 225 D N -1.670 118.756 120.400 0.043 0.000 2.369 225 D HA 0.235 4.875 4.640 0.000 0.000 0.211 225 D C -0.455 175.948 176.300 0.172 0.000 1.077 225 D CA 0.028 54.087 54.000 0.098 0.000 0.842 225 D CB 0.704 41.569 40.800 0.107 0.000 0.947 225 D HN 0.131 nan 8.370 nan 0.000 0.509 226 V N 1.914 121.856 119.914 0.046 0.000 2.320 226 V HA 0.110 4.230 4.120 0.000 0.000 0.265 226 V C 0.202 176.326 176.094 0.049 0.000 1.048 226 V CA -0.247 62.039 62.300 -0.023 0.000 0.865 226 V CB 1.324 33.025 31.823 -0.203 0.000 1.043 226 V HN 0.080 nan 8.190 nan 0.000 0.474 227 D N 3.771 124.246 120.400 0.124 0.000 2.349 227 D HA 0.369 5.009 4.640 0.000 0.000 0.214 227 D C 0.914 177.362 176.300 0.246 0.000 1.063 227 D CA 0.926 55.030 54.000 0.173 0.000 0.847 227 D CB 1.496 42.384 40.800 0.147 0.000 0.933 227 D HN 0.748 nan 8.370 nan 0.000 0.513 228 G N -0.145 108.686 108.800 0.052 0.000 2.350 228 G HA2 0.279 4.239 3.960 0.000 0.000 0.276 228 G HA3 0.279 4.239 3.960 0.000 0.000 0.276 228 G C -1.848 172.786 174.900 -0.444 0.000 1.313 228 G CA -1.022 44.027 45.100 -0.085 0.000 0.903 228 G HN 0.020 nan 8.290 nan 0.000 0.490 229 F N -0.881 119.112 119.950 0.071 0.000 2.588 229 F HA 0.712 5.239 4.527 0.000 0.000 0.310 229 F C -0.352 175.509 175.800 0.102 0.000 1.082 229 F CA -0.812 57.240 58.000 0.087 0.000 0.929 229 F CB 2.395 41.430 39.000 0.059 0.000 1.254 229 F HN 0.434 nan 8.300 nan 0.000 0.455 230 L N 3.739 125.115 121.223 0.256 0.000 2.313 230 L HA 0.627 4.968 4.340 0.000 0.000 0.273 230 L C -1.063 175.914 176.870 0.178 0.000 1.028 230 L CA -0.498 54.458 54.840 0.192 0.000 0.871 230 L CB 0.674 42.806 42.059 0.122 0.000 1.242 230 L HN 0.373 nan 8.230 nan 0.000 0.434 231 V N 5.249 125.287 119.914 0.208 0.000 2.546 231 V HA 0.579 4.699 4.120 0.000 0.000 0.284 231 V C 1.029 177.185 176.094 0.104 0.000 1.050 231 V CA 0.332 62.734 62.300 0.171 0.000 0.981 231 V CB 0.794 32.768 31.823 0.253 0.000 0.990 231 V HN 0.853 nan 8.190 nan 0.000 0.474 232 G N 2.882 111.729 108.800 0.079 0.000 3.226 232 G HA2 0.309 4.269 3.960 0.000 0.000 0.190 232 G HA3 0.309 4.269 3.960 0.000 0.000 0.190 232 G C 1.378 176.289 174.900 0.018 0.000 1.988 232 G CA 0.433 45.568 45.100 0.058 0.000 0.859 232 G HN 0.902 nan 8.290 nan 0.000 0.631 233 G N 0.809 109.616 108.800 0.012 0.000 2.469 233 G HA2 0.010 3.970 3.960 0.000 0.000 0.220 233 G HA3 0.010 3.970 3.960 0.000 0.000 0.220 233 G C 1.944 176.818 174.900 -0.044 0.000 1.136 233 G CA 1.812 46.899 45.100 -0.021 0.000 0.759 233 G HN 0.855 nan 8.290 nan 0.000 0.562 234 A N 1.072 123.888 122.820 -0.005 0.000 2.125 234 A HA 0.044 4.364 4.320 0.000 0.000 0.219 234 A C 2.599 180.153 177.584 -0.049 0.000 1.156 234 A CA 2.132 54.172 52.037 0.006 0.000 0.671 234 A CB -0.497 18.540 19.000 0.062 0.000 0.794 234 A HN 0.738 nan 8.150 nan 0.000 0.459 235 S N -0.341 115.256 115.700 -0.171 0.000 2.515 235 S HA 0.051 4.522 4.470 0.000 0.000 0.231 235 S C 1.486 175.744 174.600 -0.571 0.000 0.987 235 S CA 0.895 58.760 58.200 -0.559 0.000 0.936 235 S CB -0.522 62.383 63.200 -0.492 0.000 0.766 235 S HN 0.498 nan 8.310 nan 0.000 0.528 236 L N -0.011 120.961 121.223 -0.419 0.000 2.492 236 L HA 0.233 4.573 4.340 0.000 0.000 0.223 236 L C 0.792 177.497 176.870 -0.274 0.000 1.132 236 L CA 0.464 55.023 54.840 -0.468 0.000 0.850 236 L CB -0.278 41.566 42.059 -0.358 0.000 0.966 236 L HN 0.192 nan 8.230 nan 0.000 0.454 237 K N -0.318 119.987 120.400 -0.157 0.000 2.185 237 K HA 0.313 4.633 4.320 0.000 0.000 0.240 237 K C -1.753 174.848 176.600 0.001 0.000 0.983 237 K CA -1.897 54.350 56.287 -0.066 0.000 0.873 237 K CB 1.015 33.496 32.500 -0.031 0.000 1.118 237 K HN -0.379 nan 8.250 nan 0.000 0.441 238 P HA -0.235 nan 4.420 nan 0.000 0.219 238 P C 0.764 178.103 177.300 0.066 0.000 1.146 238 P CA 1.249 64.371 63.100 0.035 0.000 0.808 238 P CB 0.088 31.796 31.700 0.013 0.000 0.779 239 E N -1.200 119.035 120.200 0.060 0.000 2.409 239 E HA -0.202 4.148 4.350 0.000 0.000 0.198 239 E C 1.634 178.295 176.600 0.102 0.000 1.024 239 E CA 0.350 56.785 56.400 0.058 0.000 0.861 239 E CB -1.115 28.609 29.700 0.039 0.000 0.788 239 E HN 0.133 nan 8.360 nan 0.000 0.521 240 F N 1.888 121.817 119.950 -0.034 0.000 2.192 240 F HA -0.184 4.343 4.527 0.000 0.000 0.301 240 F C 1.909 177.695 175.800 -0.023 0.000 1.079 240 F CA 1.052 59.033 58.000 -0.033 0.000 1.303 240 F CB -0.172 38.815 39.000 -0.022 0.000 1.024 240 F HN -0.101 nan 8.300 nan 0.000 0.494 241 V N 0.240 120.149 119.914 -0.009 0.000 2.515 241 V HA -0.272 3.849 4.120 0.000 0.000 0.250 241 V C 2.027 178.067 176.094 -0.090 0.000 1.058 241 V CA 2.090 64.332 62.300 -0.098 0.000 1.064 241 V CB -0.661 31.153 31.823 -0.016 0.000 0.675 241 V HN 0.257 nan 8.190 nan 0.000 0.461 242 D N 0.111 120.485 120.400 -0.044 0.000 2.117 242 D HA -0.089 4.551 4.640 0.000 0.000 0.198 242 D C 2.091 178.366 176.300 -0.041 0.000 0.982 242 D CA 1.173 55.157 54.000 -0.028 0.000 0.828 242 D CB -0.183 40.612 40.800 -0.008 0.000 0.967 242 D HN 0.387 nan 8.370 nan 0.000 0.464 243 I N 0.879 121.396 120.570 -0.087 0.000 2.163 243 I HA -0.258 3.912 4.170 0.000 0.000 0.243 243 I C 2.337 178.426 176.117 -0.046 0.000 1.085 243 I CA 0.947 62.170 61.300 -0.129 0.000 1.347 243 I CB -0.240 37.627 38.000 -0.222 0.000 1.044 243 I HN -0.062 nan 8.210 nan 0.000 0.408 244 I N 0.496 120.965 120.570 -0.168 0.000 2.454 244 I HA -0.259 3.911 4.170 0.000 0.000 0.254 244 I C 1.265 177.466 176.117 0.140 0.000 1.156 244 I CA 1.567 62.825 61.300 -0.071 0.000 1.433 244 I CB -0.436 37.399 38.000 -0.275 0.000 1.082 244 I HN 0.266 nan 8.210 nan 0.000 0.432 245 N N -0.448 118.285 118.700 0.054 0.000 2.276 245 N HA -0.015 4.725 4.740 0.000 0.000 0.212 245 N C 1.537 177.077 175.510 0.049 0.000 1.127 245 N CA 0.192 53.275 53.050 0.054 0.000 0.834 245 N CB 0.332 38.827 38.487 0.012 0.000 1.014 245 N HN 0.219 nan 8.380 nan 0.000 0.491 246 S N 0.048 115.804 115.700 0.093 0.000 2.515 246 S HA 0.016 4.486 4.470 0.000 0.000 0.231 246 S C 1.440 176.035 174.600 -0.007 0.000 0.987 246 S CA 0.336 58.572 58.200 0.061 0.000 0.936 246 S CB 0.108 63.380 63.200 0.120 0.000 0.766 246 S HN 0.279 nan 8.310 nan 0.000 0.528 247 R N 0.864 121.296 120.500 -0.115 0.000 2.468 247 R HA 0.325 4.665 4.340 0.000 0.000 0.280 247 R C -0.418 175.812 176.300 -0.116 0.000 0.963 247 R CA -0.338 55.645 56.100 -0.195 0.000 1.083 247 R CB -0.084 29.925 30.300 -0.484 0.000 1.200 247 R HN 0.316 nan 8.270 nan 0.000 0.541 248 N N 0.000 118.665 118.700 -0.059 0.000 1.763 248 N HA 0.000 4.740 4.740 0.000 0.000 0.220 248 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 248 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 248 N HN 0.000 nan 8.380 nan 0.000 0.667