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 3h1j_1_B DATA FIRST_RESID 19 DATA SEQUENCE PGAEDLEITK LPNGLIIASL ENFSPASRIG VFIKAGSRYE TTANLGTAHL DATA SEQUENCE LRLASPLTTK GASSFRITRG IEAVGGSLSV YSTREKMTYC VECLRDHVDT DATA SEQUENCE VMEYLLNVTT APEFRPWEVT DLQPQLKVDK AVAFQSPQVG VLENLHAAAY DATA SEQUENCE KTALANPLYC PDYRIGKITS EQLHHFVQNN FTSARMALVG IGVKHSDLKQ DATA SEQUENCE VAEQFLNIRS GAGTSSAKAT YWGGEIREQN GHSLVHAAVV TEGAAVGSAE DATA SEQUENCE ANAFSVLQHV LGAGPLIKRG SSVTSKLYQG VAKATTQPFD ASAFNVNYSD DATA SEQUENCE SGLFGFYTIS QAAHAGEVIR AAMNQLKAAA QGGVTEEDVT KAKNQLKATY DATA SEQUENCE LMSVETAQGL LNEIGSEALL SGTHTAPSVV AQKIDSVTSA DVVNAAKKFV DATA SEQUENCE SGKKSMAASG DLGSTPFLDE L 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.101 177.300 -0.332 0.000 1.155 19 P CA 0.000 62.833 63.100 -0.445 0.000 0.800 19 P CB 0.000 31.433 31.700 -0.445 0.000 0.726 20 G N 2.125 110.839 108.800 -0.144 0.000 2.563 20 G HA2 0.065 4.025 3.960 0.000 0.000 0.995 20 G HA3 0.065 4.025 3.960 0.000 0.000 0.995 20 G C 0.228 175.173 174.900 0.075 0.000 1.295 20 G CA 0.287 45.369 45.100 -0.029 0.000 0.855 20 G HN 0.970 nan 8.290 nan 0.000 0.640 21 A N -0.960 121.911 122.820 0.085 0.000 2.287 21 A HA 0.665 4.985 4.320 0.000 0.000 0.317 21 A C 0.503 178.151 177.584 0.106 0.000 1.220 21 A CA -0.052 52.054 52.037 0.115 0.000 0.835 21 A CB 0.968 20.009 19.000 0.069 0.000 1.180 21 A HN 0.641 nan 8.150 nan 0.000 0.500 22 E N 1.114 121.391 120.200 0.127 0.000 4.019 22 E HA 0.232 4.582 4.350 0.000 0.000 0.547 22 E C -0.818 175.795 176.600 0.022 0.000 0.480 22 E CA -0.437 56.010 56.400 0.078 0.000 3.361 22 E CB 0.343 30.079 29.700 0.061 0.000 2.299 22 E HN 0.698 nan 8.360 nan 0.000 0.456 23 D N -0.142 120.250 120.400 -0.015 0.000 2.661 23 D HA 0.210 4.850 4.640 0.000 0.000 0.228 23 D C -1.419 174.825 176.300 -0.092 0.000 1.210 23 D CA -0.600 53.373 54.000 -0.046 0.000 0.826 23 D CB 2.206 42.981 40.800 -0.041 0.000 1.542 23 D HN 0.038 nan 8.370 nan 0.000 0.447 24 L N 2.489 123.633 121.223 -0.131 0.000 2.334 24 L HA 0.257 4.597 4.340 0.000 0.000 0.286 24 L C 0.275 177.014 176.870 -0.218 0.000 1.108 24 L CA 0.284 55.005 54.840 -0.198 0.000 0.875 24 L CB -0.241 41.612 42.059 -0.342 0.000 1.246 24 L HN 0.248 nan 8.230 nan 0.000 0.439 25 E N 4.635 124.678 120.200 -0.263 0.000 2.405 25 E HA 0.421 4.771 4.350 0.000 0.000 0.253 25 E C -0.282 176.044 176.600 -0.457 0.000 1.257 25 E CA -0.410 55.703 56.400 -0.477 0.000 0.960 25 E CB 1.444 30.631 29.700 -0.855 0.000 1.077 25 E HN 0.654 nan 8.360 nan 0.000 0.512 26 I N 0.830 121.100 120.570 -0.500 0.000 2.538 26 I HA 0.039 4.209 4.170 0.000 0.000 0.244 26 I C -1.053 175.104 176.117 0.067 0.000 1.500 26 I CA -0.056 61.218 61.300 -0.042 0.000 1.019 26 I CB 0.347 38.331 38.000 -0.027 0.000 1.507 26 I HN 0.378 nan 8.210 nan 0.000 0.476 27 T N 3.858 118.615 114.554 0.338 0.000 2.855 27 T HA 0.091 4.441 4.350 0.000 0.000 0.314 27 T C 0.576 175.346 174.700 0.118 0.000 1.077 27 T CA 0.076 62.317 62.100 0.236 0.000 1.095 27 T CB 1.051 70.102 68.868 0.305 0.000 0.987 27 T HN 0.513 nan 8.240 nan 0.000 0.546 28 K N 2.222 122.663 120.400 0.069 0.000 2.972 28 K HA 0.299 4.619 4.320 0.000 0.000 0.209 28 K C -0.027 176.591 176.600 0.031 0.000 1.128 28 K CA -0.245 56.068 56.287 0.043 0.000 1.024 28 K CB -0.152 32.368 32.500 0.032 0.000 0.754 28 K HN 0.564 nan 8.250 nan 0.000 0.454 29 L N 1.812 123.054 121.223 0.031 0.000 4.085 29 L HA -0.258 4.082 4.340 0.000 0.000 0.522 29 L C -1.088 175.792 176.870 0.018 0.000 1.219 29 L CA -0.228 54.626 54.840 0.022 0.000 0.621 29 L CB -0.012 42.056 42.059 0.017 0.000 0.723 29 L HN 0.326 nan 8.230 nan 0.000 0.984 30 P HA -0.280 nan 4.420 nan 0.000 0.205 30 P C 0.951 178.258 177.300 0.012 0.000 1.046 30 P CA 2.421 65.529 63.100 0.013 0.000 0.968 30 P CB -0.455 31.251 31.700 0.010 0.000 0.753 31 N N -0.198 118.509 118.700 0.011 0.000 2.242 31 N HA -0.212 4.528 4.740 0.000 0.000 0.193 31 N C 1.422 176.940 175.510 0.013 0.000 1.000 31 N CA 1.692 54.749 53.050 0.011 0.000 0.885 31 N CB -0.774 37.719 38.487 0.011 0.000 0.988 31 N HN 0.483 nan 8.380 nan 0.000 0.444 32 G N -0.018 108.790 108.800 0.014 0.000 2.227 32 G HA2 -0.164 3.796 3.960 0.000 0.000 0.168 32 G HA3 -0.164 3.796 3.960 0.000 0.000 0.168 32 G C -0.237 174.671 174.900 0.014 0.000 1.006 32 G CA -0.036 45.073 45.100 0.014 0.000 0.684 32 G HN 0.336 nan 8.290 nan 0.000 0.489 33 L N 2.988 124.219 121.223 0.013 0.000 2.500 33 L HA 0.593 4.933 4.340 0.000 0.000 0.272 33 L C 0.611 177.489 176.870 0.014 0.000 1.149 33 L CA -0.253 54.594 54.840 0.011 0.000 0.897 33 L CB 0.067 42.132 42.059 0.010 0.000 1.178 33 L HN 0.199 nan 8.230 nan 0.000 0.473 34 I N 6.145 126.724 120.570 0.013 0.000 2.532 34 I HA 0.295 4.465 4.170 0.000 0.000 0.292 34 I C -0.163 175.963 176.117 0.014 0.000 1.014 34 I CA -0.358 60.952 61.300 0.017 0.000 1.340 34 I CB 0.987 38.992 38.000 0.009 0.000 1.422 34 I HN 0.526 nan 8.210 nan 0.000 0.528 35 I N 4.745 125.334 120.570 0.031 0.000 2.497 35 I HA 0.480 4.650 4.170 0.000 0.000 0.284 35 I C -0.535 175.662 176.117 0.133 0.000 1.060 35 I CA -0.416 60.891 61.300 0.013 0.000 1.071 35 I CB 1.795 39.741 38.000 -0.090 0.000 1.216 35 I HN 0.584 nan 8.210 nan 0.000 0.442 36 A N 4.678 127.549 122.820 0.085 0.000 2.335 36 A HA 0.841 5.161 4.320 0.000 0.000 0.304 36 A C -0.236 177.400 177.584 0.088 0.000 1.118 36 A CA -0.421 51.687 52.037 0.118 0.000 0.757 36 A CB 1.482 20.480 19.000 -0.003 0.000 1.188 36 A HN 0.705 nan 8.150 nan 0.000 0.460 37 S N 1.400 117.213 115.700 0.188 0.000 2.806 37 S HA 0.895 5.365 4.470 0.000 0.000 0.315 37 S C -0.993 173.612 174.600 0.008 0.000 1.127 37 S CA -0.664 57.593 58.200 0.095 0.000 0.918 37 S CB 1.672 64.949 63.200 0.127 0.000 1.240 37 S HN 1.996 nan 8.310 nan 0.000 0.552 38 L N 0.928 122.131 121.223 -0.034 0.000 3.138 38 L HA 0.515 4.855 4.340 0.000 0.000 0.248 38 L C -1.198 175.602 176.870 -0.116 0.000 0.954 38 L CA -0.143 54.649 54.840 -0.080 0.000 1.147 38 L CB 1.298 43.304 42.059 -0.088 0.000 1.648 38 L HN 0.938 nan 8.230 nan 0.000 0.567 39 E N 3.186 123.278 120.200 -0.180 0.000 2.265 39 E HA 0.313 4.663 4.350 0.000 0.000 0.272 39 E C 0.371 176.774 176.600 -0.329 0.000 1.067 39 E CA 0.448 56.639 56.400 -0.349 0.000 0.900 39 E CB 0.613 29.984 29.700 -0.549 0.000 1.017 39 E HN 0.588 nan 8.360 nan 0.000 0.431 40 N N 4.824 123.384 118.700 -0.234 0.000 2.235 40 N HA -0.003 4.737 4.740 0.000 0.000 0.231 40 N C -0.257 175.304 175.510 0.086 0.000 1.177 40 N CA -0.358 52.669 53.050 -0.037 0.000 0.874 40 N CB -0.491 37.993 38.487 -0.005 0.000 1.097 40 N HN 0.549 nan 8.380 nan 0.000 0.518 41 F N -0.019 119.930 119.950 -0.002 0.000 3.100 41 F HA -0.294 4.233 4.527 -0.000 0.000 0.283 41 F C 0.885 176.683 175.800 -0.002 0.000 0.841 41 F CA 0.776 58.774 58.000 -0.003 0.000 1.026 41 F CB -2.201 36.797 39.000 -0.004 0.000 1.209 41 F HN 0.145 nan 8.300 nan 0.000 0.487 42 S N 1.976 117.734 115.700 0.096 0.000 2.558 42 S HA 0.127 4.597 4.470 0.000 0.000 0.288 42 S C -0.333 174.301 174.600 0.057 0.000 1.318 42 S CA -0.654 57.587 58.200 0.068 0.000 1.056 42 S CB 0.951 64.171 63.200 0.034 0.000 0.853 42 S HN 0.100 nan 8.310 nan 0.000 0.505 43 P HA 0.122 nan 4.420 nan 0.000 0.239 43 P C -0.229 177.088 177.300 0.028 0.000 1.184 43 P CA 0.443 63.567 63.100 0.041 0.000 0.760 43 P CB -0.179 31.543 31.700 0.037 0.000 0.884 44 A N -0.681 122.155 122.820 0.026 0.000 2.393 44 A HA 0.605 4.925 4.320 0.000 0.000 0.306 44 A C -0.153 177.441 177.584 0.016 0.000 1.050 44 A CA -0.384 51.668 52.037 0.025 0.000 0.724 44 A CB 1.375 20.394 19.000 0.032 0.000 1.248 44 A HN -0.045 nan 8.150 nan 0.000 0.424 45 S N 0.647 116.357 115.700 0.016 0.000 2.654 45 S HA 0.770 5.240 4.470 0.000 0.000 0.283 45 S C 0.038 174.653 174.600 0.024 0.000 1.180 45 S CA -0.699 57.506 58.200 0.008 0.000 1.021 45 S CB 1.272 64.471 63.200 -0.002 0.000 1.018 45 S HN 0.688 nan 8.310 nan 0.000 0.532 46 R N 1.538 122.054 120.500 0.026 0.000 2.797 46 R HA 0.360 4.700 4.340 0.000 0.000 0.274 46 R C -1.694 174.640 176.300 0.056 0.000 1.652 46 R CA -0.321 55.805 56.100 0.043 0.000 1.175 46 R CB 0.006 30.333 30.300 0.045 0.000 1.283 46 R HN 0.491 nan 8.270 nan 0.000 0.513 47 I N 1.447 122.049 120.570 0.053 0.000 2.834 47 I HA 0.639 4.809 4.170 0.000 0.000 0.305 47 I C 0.758 176.927 176.117 0.087 0.000 1.008 47 I CA -0.133 61.205 61.300 0.064 0.000 1.273 47 I CB 1.815 39.834 38.000 0.033 0.000 1.432 47 I HN 0.672 nan 8.210 nan 0.000 0.557 48 G N 2.122 110.996 108.800 0.123 0.000 2.617 48 G HA2 0.444 4.404 3.960 0.000 0.000 0.305 48 G HA3 0.444 4.404 3.960 0.000 0.000 0.305 48 G C -1.829 173.161 174.900 0.149 0.000 1.436 48 G CA -0.573 44.576 45.100 0.082 0.000 1.036 48 G HN 0.319 nan 8.290 nan 0.000 0.589 49 V N 3.026 122.974 119.914 0.056 0.000 2.338 49 V HA 0.327 4.447 4.120 0.000 0.000 0.255 49 V C -0.334 175.780 176.094 0.033 0.000 1.082 49 V CA -0.389 61.955 62.300 0.074 0.000 0.951 49 V CB -0.507 31.299 31.823 -0.028 0.000 1.102 49 V HN 0.471 nan 8.190 nan 0.000 0.489 50 F N 5.356 125.302 119.950 -0.007 0.000 2.427 50 F HA 0.542 5.069 4.527 -0.000 0.000 0.352 50 F C 0.450 176.204 175.800 -0.078 0.000 1.100 50 F CA -0.443 57.552 58.000 -0.007 0.000 1.191 50 F CB 0.538 39.543 39.000 0.009 0.000 1.128 50 F HN 0.243 nan 8.300 nan 0.000 0.533 51 I N 2.613 123.193 120.570 0.017 0.000 2.785 51 I HA 0.306 4.476 4.170 0.000 0.000 0.302 51 I C 0.159 176.239 176.117 -0.063 0.000 1.069 51 I CA -1.066 60.148 61.300 -0.143 0.000 1.045 51 I CB 2.259 39.944 38.000 -0.525 0.000 1.236 51 I HN 0.439 nan 8.210 nan 0.000 0.429 52 K N 3.475 123.826 120.400 -0.083 0.000 3.100 52 K HA 0.432 4.752 4.320 0.000 0.000 0.256 52 K C -0.095 176.407 176.600 -0.163 0.000 1.146 52 K CA -0.171 56.101 56.287 -0.026 0.000 1.233 52 K CB 0.270 32.779 32.500 0.014 0.000 1.226 52 K HN 0.641 nan 8.250 nan 0.000 0.442 53 A N 0.358 123.097 122.820 -0.134 0.000 2.261 53 A HA 0.908 5.228 4.320 0.000 0.000 0.323 53 A C 0.280 177.939 177.584 0.125 0.000 1.107 53 A CA -0.230 51.727 52.037 -0.134 0.000 0.883 53 A CB 1.169 20.285 19.000 0.192 0.000 1.251 53 A HN 0.393 nan 8.150 nan 0.000 0.502 54 G N -1.922 107.083 108.800 0.341 0.000 2.339 54 G HA2 0.461 4.421 3.960 0.000 0.000 0.302 54 G HA3 0.461 4.421 3.960 0.000 0.000 0.302 54 G C 0.451 175.624 174.900 0.455 0.000 1.425 54 G CA 0.600 45.928 45.100 0.379 0.000 0.899 54 G HN 1.796 nan 8.290 nan 0.000 0.619 55 S N -0.575 115.250 115.700 0.208 0.000 2.469 55 S HA -0.166 4.304 4.470 0.000 0.000 0.238 55 S C 2.097 176.780 174.600 0.138 0.000 0.998 55 S CA 1.697 59.971 58.200 0.124 0.000 0.957 55 S CB -0.321 62.877 63.200 -0.003 0.000 0.764 55 S HN 1.033 nan 8.310 nan 0.000 0.514 56 R N -0.472 120.104 120.500 0.127 0.000 2.189 56 R HA 0.042 4.382 4.340 0.000 0.000 0.218 56 R C 1.164 177.437 176.300 -0.044 0.000 1.074 56 R CA 1.069 57.147 56.100 -0.038 0.000 0.991 56 R CB -0.809 29.366 30.300 -0.208 0.000 0.883 56 R HN 0.489 nan 8.270 nan 0.000 0.457 57 Y N 1.716 122.083 120.300 0.111 0.000 2.529 57 Y HA 0.178 4.728 4.550 0.000 0.000 0.290 57 Y C 0.386 176.394 175.900 0.181 0.000 1.177 57 Y CA -0.125 58.045 58.100 0.116 0.000 1.305 57 Y CB -0.088 38.417 38.460 0.074 0.000 1.047 57 Y HN 0.137 nan 8.280 nan 0.000 0.522 58 E N -0.081 120.310 120.200 0.318 0.000 2.374 58 E HA 0.245 4.595 4.350 0.000 0.000 0.260 58 E C -0.178 176.502 176.600 0.132 0.000 1.101 58 E CA 0.069 56.609 56.400 0.233 0.000 0.907 58 E CB 0.833 30.617 29.700 0.139 0.000 1.014 58 E HN 0.018 nan 8.360 nan 0.000 0.427 59 T N 0.056 114.677 114.554 0.111 0.000 2.907 59 T HA 0.076 4.426 4.350 0.000 0.000 0.290 59 T C 1.078 175.820 174.700 0.070 0.000 1.066 59 T CA -0.689 61.457 62.100 0.076 0.000 1.012 59 T CB 1.561 70.472 68.868 0.072 0.000 1.184 59 T HN 0.468 nan 8.240 nan 0.000 0.522 60 T N 1.212 115.803 114.554 0.062 0.000 2.721 60 T HA -0.198 4.152 4.350 0.000 0.000 0.268 60 T C 2.097 176.853 174.700 0.093 0.000 1.038 60 T CA 2.026 64.174 62.100 0.080 0.000 1.145 60 T CB -0.633 68.270 68.868 0.058 0.000 0.858 60 T HN 0.650 nan 8.240 nan 0.000 0.459 61 A N 2.328 125.191 122.820 0.072 0.000 1.908 61 A HA -0.125 4.195 4.320 0.000 0.000 0.218 61 A C 1.801 179.419 177.584 0.056 0.000 1.181 61 A CA 2.028 54.105 52.037 0.067 0.000 0.627 61 A CB -0.415 18.619 19.000 0.057 0.000 0.818 61 A HN 0.766 nan 8.150 nan 0.000 0.445 62 N N -0.521 118.210 118.700 0.052 0.000 2.282 62 N HA 0.197 4.937 4.740 0.000 0.000 0.240 62 N C -0.347 175.145 175.510 -0.029 0.000 1.182 62 N CA -0.387 52.673 53.050 0.017 0.000 0.874 62 N CB -0.776 37.745 38.487 0.055 0.000 1.126 62 N HN 0.368 nan 8.380 nan 0.000 0.516 63 L N 0.771 121.986 121.223 -0.014 0.000 2.720 63 L HA -0.029 4.311 4.340 0.000 0.000 0.289 63 L C 1.571 178.373 176.870 -0.115 0.000 1.232 63 L CA 1.552 56.368 54.840 -0.040 0.000 0.915 63 L CB -0.206 41.843 42.059 -0.016 0.000 1.184 63 L HN 0.597 nan 8.230 nan 0.000 0.491 64 G N 1.416 110.157 108.800 -0.098 0.000 2.253 64 G HA2 -0.395 3.565 3.960 0.000 0.000 0.251 64 G HA3 -0.395 3.565 3.960 0.000 0.000 0.251 64 G C 0.969 175.761 174.900 -0.180 0.000 0.998 64 G CA 0.788 45.822 45.100 -0.109 0.000 0.621 64 G HN 0.697 nan 8.290 nan 0.000 0.524 65 T N 0.693 115.101 114.554 -0.244 0.000 2.721 65 T HA -0.014 4.336 4.350 0.000 0.000 0.268 65 T C 2.672 177.067 174.700 -0.509 0.000 1.038 65 T CA 3.208 65.091 62.100 -0.361 0.000 1.145 65 T CB -0.548 68.108 68.868 -0.353 0.000 0.858 65 T HN 1.530 nan 8.240 nan 0.000 0.459 66 A N 0.146 122.614 122.820 -0.588 0.000 1.908 66 A HA -0.157 4.163 4.320 0.000 0.000 0.218 66 A C 2.162 179.619 177.584 -0.211 0.000 1.181 66 A CA 2.296 53.995 52.037 -0.563 0.000 0.627 66 A CB -1.303 17.499 19.000 -0.331 0.000 0.818 66 A HN 0.899 nan 8.150 nan 0.000 0.445 67 H N -1.243 117.673 119.070 -0.256 0.000 2.293 67 H HA -0.127 4.429 4.556 0.000 0.000 0.300 67 H C 2.014 177.236 175.328 -0.177 0.000 1.082 67 H CA 1.472 57.403 56.048 -0.195 0.000 1.308 67 H CB -0.110 29.558 29.762 -0.158 0.000 1.375 67 H HN 0.353 nan 8.280 nan 0.000 0.495 68 L N 0.839 121.957 121.223 -0.175 0.000 2.191 68 L HA -0.124 4.216 4.340 0.000 0.000 0.212 68 L C 2.248 178.991 176.870 -0.212 0.000 1.103 68 L CA 1.051 55.734 54.840 -0.262 0.000 0.769 68 L CB -0.572 41.301 42.059 -0.310 0.000 0.908 68 L HN 0.395 nan 8.230 nan 0.000 0.438 69 L N -0.380 120.712 121.223 -0.218 0.000 2.093 69 L HA -0.140 4.200 4.340 0.000 0.000 0.208 69 L C 2.671 179.549 176.870 0.013 0.000 1.085 69 L CA 1.744 56.492 54.840 -0.154 0.000 0.755 69 L CB -0.695 41.266 42.059 -0.164 0.000 0.904 69 L HN 0.344 nan 8.230 nan 0.000 0.435 70 R N -0.529 119.969 120.500 -0.003 0.000 2.120 70 R HA -0.106 4.234 4.340 0.000 0.000 0.234 70 R C 1.722 177.986 176.300 -0.061 0.000 1.123 70 R CA 1.660 57.738 56.100 -0.036 0.000 0.975 70 R CB -0.264 30.014 30.300 -0.036 0.000 0.866 70 R HN 0.497 nan 8.270 nan 0.000 0.446 71 L N -0.227 120.978 121.223 -0.031 0.000 2.592 71 L HA 0.250 4.590 4.340 0.000 0.000 0.227 71 L C 1.791 178.641 176.870 -0.033 0.000 1.127 71 L CA 0.126 54.941 54.840 -0.041 0.000 0.884 71 L CB 0.317 42.347 42.059 -0.047 0.000 1.065 71 L HN 0.201 nan 8.230 nan 0.000 0.457 72 A N 0.010 122.829 122.820 -0.002 0.000 2.178 72 A HA -0.028 4.292 4.320 0.000 0.000 0.211 72 A C 2.365 180.020 177.584 0.118 0.000 1.157 72 A CA 0.838 52.908 52.037 0.055 0.000 0.780 72 A CB -0.190 18.861 19.000 0.086 0.000 0.828 72 A HN 0.431 nan 8.150 nan 0.000 0.476 73 S N 1.432 117.194 115.700 0.103 0.000 2.409 73 S HA -0.165 4.305 4.470 0.000 0.000 0.237 73 S C -0.326 174.321 174.600 0.078 0.000 1.060 73 S CA 1.764 60.039 58.200 0.125 0.000 1.052 73 S CB -1.576 61.622 63.200 -0.004 0.000 0.871 73 S HN 0.619 nan 8.310 nan 0.000 0.465 74 P HA 0.337 nan 4.420 nan 0.000 0.262 74 P C 0.171 177.484 177.300 0.021 0.000 1.304 74 P CA -0.057 63.047 63.100 0.007 0.000 0.859 74 P CB -0.024 31.663 31.700 -0.021 0.000 1.310 75 L N 0.699 121.949 121.223 0.045 0.000 2.453 75 L HA 0.209 4.549 4.340 0.000 0.000 0.261 75 L C 1.226 178.112 176.870 0.026 0.000 1.179 75 L CA -0.462 54.402 54.840 0.040 0.000 0.813 75 L CB -0.013 42.083 42.059 0.062 0.000 1.110 75 L HN -0.041 nan 8.230 nan 0.000 0.466 76 T N -1.205 113.360 114.554 0.019 0.000 2.937 76 T HA 0.205 4.555 4.350 0.000 0.000 0.316 76 T C 0.167 174.850 174.700 -0.029 0.000 1.079 76 T CA -0.558 61.554 62.100 0.020 0.000 1.131 76 T CB 0.506 69.398 68.868 0.039 0.000 1.000 76 T HN 0.809 nan 8.240 nan 0.000 0.549 77 T N -0.796 113.754 114.554 -0.006 0.000 2.930 77 T HA 0.467 4.817 4.350 0.000 0.000 0.290 77 T C 0.864 175.557 174.700 -0.011 0.000 1.052 77 T CA -1.315 60.761 62.100 -0.041 0.000 1.017 77 T CB 1.690 70.555 68.868 -0.004 0.000 1.137 77 T HN 0.555 nan 8.240 nan 0.000 0.511 78 K N 0.088 120.471 120.400 -0.029 0.000 2.442 78 K HA -0.027 4.293 4.320 0.000 0.000 0.200 78 K C 1.633 178.246 176.600 0.023 0.000 1.045 78 K CA 1.398 57.682 56.287 -0.005 0.000 0.937 78 K CB -0.306 32.184 32.500 -0.015 0.000 0.757 78 K HN 0.819 nan 8.250 nan 0.000 0.474 79 G N -0.680 108.144 108.800 0.039 0.000 3.146 79 G HA2 0.343 4.303 3.960 0.000 0.000 0.238 79 G HA3 0.343 4.303 3.960 0.000 0.000 0.238 79 G C -0.387 174.570 174.900 0.095 0.000 1.022 79 G CA 0.144 45.279 45.100 0.058 0.000 0.880 79 G HN 0.207 nan 8.290 nan 0.000 0.533 80 A N 0.774 123.666 122.820 0.120 0.000 2.408 80 A HA 0.698 5.018 4.320 0.000 0.000 0.295 80 A C 0.073 177.742 177.584 0.141 0.000 1.040 80 A CA -0.121 52.030 52.037 0.190 0.000 0.707 80 A CB 1.106 20.313 19.000 0.345 0.000 1.235 80 A HN 0.779 nan 8.150 nan 0.000 0.418 81 S N 1.598 117.387 115.700 0.149 0.000 2.593 81 S HA 0.332 4.802 4.470 0.000 0.000 0.269 81 S C 1.391 176.061 174.600 0.117 0.000 1.334 81 S CA 0.352 58.636 58.200 0.140 0.000 1.015 81 S CB 1.351 64.659 63.200 0.181 0.000 0.912 81 S HN 1.420 nan 8.310 nan 0.000 0.541 82 S N 1.166 116.933 115.700 0.112 0.000 2.372 82 S HA -0.215 4.255 4.470 0.000 0.000 0.227 82 S C 1.420 176.062 174.600 0.071 0.000 1.044 82 S CA 1.878 60.125 58.200 0.079 0.000 1.050 82 S CB -0.967 62.293 63.200 0.100 0.000 0.901 82 S HN 0.734 nan 8.310 nan 0.000 0.447 83 F N 2.368 122.312 119.950 -0.009 0.000 2.026 83 F HA -0.105 4.422 4.527 0.000 0.000 0.296 83 F C 2.544 178.307 175.800 -0.061 0.000 1.133 83 F CA 2.369 60.355 58.000 -0.024 0.000 1.188 83 F CB -0.749 38.251 39.000 0.000 0.000 0.968 83 F HN 0.167 nan 8.300 nan 0.000 0.476 84 R N 0.530 121.047 120.500 0.028 0.000 2.127 84 R HA -0.155 4.185 4.340 0.000 0.000 0.238 84 R C 2.293 178.344 176.300 -0.415 0.000 1.134 84 R CA 1.871 57.894 56.100 -0.128 0.000 0.975 84 R CB -0.504 29.887 30.300 0.152 0.000 0.865 84 R HN 0.507 nan 8.270 nan 0.000 0.447 85 I N -0.185 120.160 120.570 -0.375 0.000 2.127 85 I HA -0.289 3.881 4.170 0.000 0.000 0.241 85 I C 2.010 177.761 176.117 -0.610 0.000 1.075 85 I CA 1.817 62.731 61.300 -0.643 0.000 1.334 85 I CB -0.443 37.409 38.000 -0.247 0.000 1.040 85 I HN 0.252 nan 8.210 nan 0.000 0.405 86 T N 0.276 114.597 114.554 -0.388 0.000 2.770 86 T HA -0.082 4.268 4.350 0.000 0.000 0.263 86 T C 2.058 176.534 174.700 -0.375 0.000 1.039 86 T CA 0.882 62.790 62.100 -0.321 0.000 1.142 86 T CB -0.111 68.621 68.868 -0.227 0.000 0.868 86 T HN 0.148 nan 8.240 nan 0.000 0.435 87 R N 0.964 121.160 120.500 -0.507 0.000 2.081 87 R HA 0.053 4.393 4.340 0.000 0.000 0.235 87 R C 2.783 178.883 176.300 -0.334 0.000 1.131 87 R CA 1.406 57.221 56.100 -0.475 0.000 0.960 87 R CB -1.439 28.407 30.300 -0.755 0.000 0.856 87 R HN 0.498 nan 8.270 nan 0.000 0.436 88 G N 1.354 109.920 108.800 -0.389 0.000 2.459 88 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 88 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 88 G C 1.654 176.459 174.900 -0.158 0.000 1.183 88 G CA 0.821 45.778 45.100 -0.238 0.000 0.776 88 G HN 0.250 nan 8.290 nan 0.000 0.552 89 I N 0.617 121.016 120.570 -0.285 0.000 2.179 89 I HA -0.157 4.013 4.170 0.000 0.000 0.242 89 I C 2.776 178.822 176.117 -0.118 0.000 1.088 89 I CA 1.332 62.553 61.300 -0.130 0.000 1.357 89 I CB -0.342 37.569 38.000 -0.148 0.000 1.051 89 I HN 0.264 nan 8.210 nan 0.000 0.409 90 E N 1.038 121.147 120.200 -0.151 0.000 2.204 90 E HA -0.199 4.151 4.350 0.000 0.000 0.195 90 E C 2.304 178.836 176.600 -0.115 0.000 0.990 90 E CA 1.156 57.483 56.400 -0.122 0.000 0.821 90 E CB -0.169 29.451 29.700 -0.132 0.000 0.750 90 E HN 0.526 nan 8.360 nan 0.000 0.477 91 A N 1.383 124.128 122.820 -0.125 0.000 1.978 91 A HA -0.143 4.177 4.320 0.000 0.000 0.220 91 A C 2.362 179.858 177.584 -0.147 0.000 1.170 91 A CA 1.671 53.642 52.037 -0.110 0.000 0.636 91 A CB -0.387 18.560 19.000 -0.088 0.000 0.810 91 A HN 0.233 nan 8.150 nan 0.000 0.448 92 V N -4.738 115.057 119.914 -0.198 0.000 3.578 92 V HA 0.574 4.694 4.120 0.000 0.000 0.290 92 V C 1.154 177.109 176.094 -0.232 0.000 1.376 92 V CA 0.470 62.542 62.300 -0.379 0.000 1.083 92 V CB -0.728 30.742 31.823 -0.588 0.000 0.911 92 V HN 1.496 nan 8.190 nan 0.000 0.433 93 G N -0.112 108.616 108.800 -0.121 0.000 2.182 93 G HA2 -0.080 3.880 3.960 0.000 0.000 0.248 93 G HA3 -0.080 3.880 3.960 0.000 0.000 0.248 93 G C 0.447 175.328 174.900 -0.032 0.000 1.042 93 G CA 0.163 45.228 45.100 -0.058 0.000 0.775 93 G HN 1.343 nan 8.290 nan 0.000 0.501 94 G N -0.766 108.008 108.800 -0.043 0.000 2.531 94 G HA2 0.910 4.870 3.960 0.000 0.000 0.313 94 G HA3 0.910 4.870 3.960 0.000 0.000 0.313 94 G C 0.180 175.070 174.900 -0.016 0.000 1.238 94 G CA 0.502 45.596 45.100 -0.009 0.000 0.994 94 G HN 1.696 nan 8.290 nan 0.000 0.493 95 S N -1.593 114.107 115.700 0.001 0.000 2.588 95 S HA 0.723 5.193 4.470 0.000 0.000 0.275 95 S C -1.537 173.061 174.600 -0.003 0.000 1.130 95 S CA -0.795 57.399 58.200 -0.010 0.000 0.855 95 S CB 2.052 65.252 63.200 0.000 0.000 1.116 95 S HN 1.101 nan 8.310 nan 0.000 0.472 96 L N 1.136 122.342 121.223 -0.028 0.000 2.470 96 L HA 0.848 5.188 4.340 0.000 0.000 0.268 96 L C -1.154 175.662 176.870 -0.091 0.000 0.964 96 L CA 0.132 54.955 54.840 -0.029 0.000 0.839 96 L CB 1.677 43.723 42.059 -0.021 0.000 1.276 96 L HN 0.949 nan 8.230 nan 0.000 0.403 97 S N 2.858 118.481 115.700 -0.128 0.000 2.618 97 S HA 0.904 5.374 4.470 0.000 0.000 0.277 97 S C -1.414 172.930 174.600 -0.427 0.000 1.138 97 S CA -0.690 57.319 58.200 -0.318 0.000 0.844 97 S CB 2.332 65.287 63.200 -0.409 0.000 1.127 97 S HN 0.409 nan 8.310 nan 0.000 0.474 98 V N 2.504 122.034 119.914 -0.638 0.000 2.524 98 V HA 0.477 4.597 4.120 0.000 0.000 0.297 98 V C -1.837 173.911 176.094 -0.577 0.000 1.035 98 V CA -0.632 61.300 62.300 -0.613 0.000 0.867 98 V CB 0.856 32.238 31.823 -0.736 0.000 1.004 98 V HN 0.855 nan 8.190 nan 0.000 0.426 99 Y N 1.920 122.099 120.300 -0.201 0.000 2.487 99 Y HA 0.830 5.380 4.550 0.000 0.000 0.337 99 Y C 0.505 176.340 175.900 -0.108 0.000 1.076 99 Y CA -1.036 56.987 58.100 -0.128 0.000 1.115 99 Y CB 2.334 40.739 38.460 -0.092 0.000 1.235 99 Y HN 0.668 nan 8.280 nan 0.000 0.468 100 S N -0.675 115.064 115.700 0.065 0.000 2.543 100 S HA 0.601 5.071 4.470 0.000 0.000 0.273 100 S C -0.661 173.949 174.600 0.016 0.000 1.152 100 S CA -0.914 57.308 58.200 0.038 0.000 0.910 100 S CB 1.159 64.365 63.200 0.009 0.000 1.105 100 S HN 0.809 nan 8.310 nan 0.000 0.465 101 T N 0.062 114.651 114.554 0.058 0.000 2.893 101 T HA 0.559 4.909 4.350 0.000 0.000 0.279 101 T C 1.012 175.729 174.700 0.028 0.000 0.991 101 T CA -0.815 61.325 62.100 0.067 0.000 0.950 101 T CB 0.690 69.651 68.868 0.156 0.000 1.223 101 T HN 0.513 nan 8.240 nan 0.000 0.585 102 R N 0.798 121.293 120.500 -0.008 0.000 2.200 102 R HA -0.021 4.319 4.340 0.000 0.000 0.234 102 R C 1.511 177.793 176.300 -0.029 0.000 1.127 102 R CA 1.743 57.787 56.100 -0.093 0.000 0.989 102 R CB -0.245 29.900 30.300 -0.258 0.000 0.869 102 R HN 0.911 nan 8.270 nan 0.000 0.459 103 E N -1.321 118.898 120.200 0.031 0.000 3.067 103 E HA 0.161 4.511 4.350 0.000 0.000 0.188 103 E C -0.747 175.965 176.600 0.187 0.000 0.964 103 E CA -0.428 56.062 56.400 0.150 0.000 1.286 103 E CB 0.499 30.239 29.700 0.067 0.000 1.051 103 E HN -0.095 nan 8.360 nan 0.000 0.465 104 K N 1.425 121.917 120.400 0.153 0.000 2.589 104 K HA 0.373 4.693 4.320 0.000 0.000 0.253 104 K C -1.552 175.118 176.600 0.117 0.000 0.974 104 K CA -0.416 55.956 56.287 0.141 0.000 0.835 104 K CB 1.752 34.349 32.500 0.161 0.000 1.272 104 K HN 0.095 nan 8.250 nan 0.000 0.444 105 M N 3.030 122.688 119.600 0.096 0.000 2.243 105 M HA 0.315 4.795 4.480 0.000 0.000 0.324 105 M C -0.932 175.404 176.300 0.060 0.000 1.031 105 M CA -0.717 54.643 55.300 0.100 0.000 0.949 105 M CB 2.212 34.917 32.600 0.174 0.000 1.615 105 M HN 0.494 nan 8.290 nan 0.000 0.430 106 T N 2.574 117.141 114.554 0.021 0.000 2.912 106 T HA 0.449 4.799 4.350 0.000 0.000 0.326 106 T C -0.926 173.754 174.700 -0.034 0.000 1.080 106 T CA -0.465 61.550 62.100 -0.142 0.000 1.000 106 T CB 0.061 68.699 68.868 -0.383 0.000 1.008 106 T HN 0.276 nan 8.240 nan 0.000 0.473 107 Y N 2.005 122.207 120.300 -0.163 0.000 2.304 107 Y HA 0.539 5.089 4.550 0.000 0.000 0.327 107 Y C 1.042 176.882 175.900 -0.101 0.000 1.209 107 Y CA -1.120 56.932 58.100 -0.080 0.000 1.299 107 Y CB 0.832 39.268 38.460 -0.040 0.000 1.249 107 Y HN 0.889 nan 8.280 nan 0.000 0.519 108 C N 1.519 120.872 119.300 0.089 0.000 3.259 108 C HA 0.631 5.091 4.460 0.000 0.000 0.431 108 C C -0.716 174.317 174.990 0.071 0.000 0.967 108 C CA -1.255 57.801 59.018 0.062 0.000 1.175 108 C CB -0.614 27.132 27.740 0.011 0.000 1.566 108 C HN 0.935 nan 8.230 nan 0.000 0.615 109 V N -0.158 119.796 119.914 0.068 0.000 3.302 109 V HA 0.952 5.072 4.120 0.000 0.000 0.316 109 V C -0.325 175.804 176.094 0.058 0.000 1.111 109 V CA -0.140 62.197 62.300 0.061 0.000 1.029 109 V CB 1.884 33.747 31.823 0.067 0.000 1.170 109 V HN 1.343 nan 8.190 nan 0.000 0.452 110 E N -0.239 119.993 120.200 0.052 0.000 2.388 110 E HA 0.602 4.952 4.350 0.000 0.000 0.289 110 E C -1.367 175.263 176.600 0.051 0.000 0.944 110 E CA -0.399 56.032 56.400 0.050 0.000 0.792 110 E CB 1.996 31.726 29.700 0.051 0.000 1.239 110 E HN 1.454 nan 8.360 nan 0.000 0.412 111 C N 1.583 120.918 119.300 0.058 0.000 3.259 111 C HA 0.535 4.995 4.460 0.000 0.000 0.344 111 C C -0.782 174.263 174.990 0.092 0.000 1.401 111 C CA -1.155 57.911 59.018 0.080 0.000 1.219 111 C CB -0.246 27.556 27.740 0.104 0.000 1.521 111 C HN 0.801 nan 8.230 nan 0.000 0.455 112 L N 2.289 123.594 121.223 0.138 0.000 2.506 112 L HA 0.206 4.546 4.340 0.000 0.000 0.281 112 L C 2.025 178.921 176.870 0.043 0.000 1.228 112 L CA -0.010 54.889 54.840 0.099 0.000 0.850 112 L CB 0.185 42.328 42.059 0.140 0.000 1.110 112 L HN 0.852 nan 8.230 nan 0.000 0.496 113 R N 1.059 121.554 120.500 -0.009 0.000 2.143 113 R HA -0.208 4.132 4.340 0.000 0.000 0.239 113 R C 1.113 177.351 176.300 -0.103 0.000 1.126 113 R CA 2.031 58.106 56.100 -0.041 0.000 0.927 113 R CB -0.475 29.803 30.300 -0.036 0.000 0.860 113 R HN 0.679 nan 8.270 nan 0.000 0.433 114 D N -0.046 120.223 120.400 -0.218 0.000 2.434 114 D HA -0.133 4.507 4.640 0.000 0.000 0.228 114 D C 0.857 176.867 176.300 -0.483 0.000 0.995 114 D CA 1.148 54.929 54.000 -0.364 0.000 0.976 114 D CB -0.118 40.402 40.800 -0.466 0.000 0.867 114 D HN 0.486 nan 8.370 nan 0.000 0.519 115 H N -1.881 117.190 119.070 0.001 0.000 3.233 115 H HA 0.145 4.701 4.556 0.000 0.000 0.263 115 H C 2.042 177.364 175.328 -0.009 0.000 1.168 115 H CA -0.069 55.979 56.048 0.001 0.000 1.159 115 H CB 0.436 30.205 29.762 0.012 0.000 1.593 115 H HN -0.032 nan 8.280 nan 0.000 0.580 116 V N 1.329 121.281 119.914 0.063 0.000 2.439 116 V HA -0.290 3.830 4.120 0.000 0.000 0.253 116 V C 1.968 178.050 176.094 -0.019 0.000 1.074 116 V CA 2.119 64.431 62.300 0.019 0.000 1.076 116 V CB -0.165 31.649 31.823 -0.014 0.000 0.664 116 V HN 0.383 nan 8.190 nan 0.000 0.461 117 D N 0.236 120.619 120.400 -0.029 0.000 2.078 117 D HA -0.134 4.506 4.640 0.000 0.000 0.193 117 D C 2.236 178.478 176.300 -0.096 0.000 0.990 117 D CA 2.126 56.077 54.000 -0.081 0.000 0.827 117 D CB -0.568 40.196 40.800 -0.060 0.000 0.975 117 D HN 0.488 nan 8.370 nan 0.000 0.451 118 T N 1.838 116.374 114.554 -0.030 0.000 2.565 118 T HA -0.216 4.134 4.350 0.000 0.000 0.265 118 T C 2.273 176.937 174.700 -0.061 0.000 1.082 118 T CA 2.694 64.776 62.100 -0.030 0.000 1.173 118 T CB -0.976 67.936 68.868 0.073 0.000 0.864 118 T HN 0.202 nan 8.240 nan 0.000 0.425 119 V N -0.554 119.392 119.914 0.053 0.000 2.720 119 V HA -0.103 4.017 4.120 0.000 0.000 0.256 119 V C 2.302 178.412 176.094 0.025 0.000 1.082 119 V CA 1.825 64.198 62.300 0.122 0.000 1.101 119 V CB -0.990 30.895 31.823 0.105 0.000 0.693 119 V HN 0.242 nan 8.190 nan 0.000 0.479 120 M N 1.332 120.884 119.600 -0.079 0.000 2.086 120 M HA -0.075 4.405 4.480 0.000 0.000 0.261 120 M C 2.186 178.372 176.300 -0.190 0.000 1.067 120 M CA 2.384 57.606 55.300 -0.130 0.000 1.116 120 M CB -0.883 31.601 32.600 -0.193 0.000 1.348 120 M HN 0.676 nan 8.290 nan 0.000 0.407 121 E N -1.131 118.878 120.200 -0.319 0.000 2.070 121 E HA -0.276 4.074 4.350 0.000 0.000 0.197 121 E C 1.942 178.388 176.600 -0.258 0.000 1.004 121 E CA 2.082 58.263 56.400 -0.365 0.000 0.805 121 E CB -0.464 28.910 29.700 -0.544 0.000 0.744 121 E HN 0.710 nan 8.360 nan 0.000 0.451 122 Y N -0.108 120.180 120.300 -0.020 0.000 2.163 122 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 122 Y C 2.435 178.342 175.900 0.011 0.000 1.136 122 Y CA 0.537 58.636 58.100 -0.002 0.000 1.147 122 Y CB -0.255 38.201 38.460 -0.007 0.000 0.987 122 Y HN 0.188 nan 8.280 nan 0.000 0.509 123 L N 0.223 121.528 121.223 0.136 0.000 2.012 123 L HA -0.197 4.143 4.340 0.000 0.000 0.210 123 L C 2.173 179.076 176.870 0.056 0.000 1.073 123 L CA 1.468 56.370 54.840 0.104 0.000 0.748 123 L CB -1.082 41.017 42.059 0.067 0.000 0.891 123 L HN 0.294 nan 8.230 nan 0.000 0.431 124 L N 0.079 121.304 121.223 0.004 0.000 1.961 124 L HA -0.208 4.132 4.340 0.000 0.000 0.210 124 L C 2.308 179.188 176.870 0.017 0.000 1.072 124 L CA 1.965 56.801 54.840 -0.006 0.000 0.749 124 L CB -1.494 40.541 42.059 -0.039 0.000 0.889 124 L HN 0.376 nan 8.230 nan 0.000 0.432 125 N N -0.254 118.463 118.700 0.029 0.000 2.091 125 N HA -0.209 4.531 4.740 0.000 0.000 0.193 125 N C 1.864 177.390 175.510 0.027 0.000 1.021 125 N CA 1.954 55.028 53.050 0.040 0.000 0.862 125 N CB -0.314 38.218 38.487 0.074 0.000 1.018 125 N HN 0.341 nan 8.380 nan 0.000 0.429 126 V N 0.896 120.848 119.914 0.063 0.000 2.295 126 V HA -0.202 3.918 4.120 0.000 0.000 0.246 126 V C 2.485 178.578 176.094 -0.002 0.000 1.049 126 V CA 2.244 64.589 62.300 0.074 0.000 1.024 126 V CB -0.924 31.009 31.823 0.183 0.000 0.648 126 V HN 0.563 nan 8.190 nan 0.000 0.447 127 T N -2.746 111.764 114.554 -0.074 0.000 3.067 127 T HA -0.072 4.278 4.350 0.000 0.000 0.261 127 T C 1.422 176.114 174.700 -0.013 0.000 1.110 127 T CA 1.422 63.417 62.100 -0.175 0.000 1.113 127 T CB -0.111 68.587 68.868 -0.283 0.000 0.917 127 T HN 0.624 nan 8.240 nan 0.000 0.499 128 T N -2.588 111.952 114.554 -0.023 0.000 2.966 128 T HA 0.587 4.937 4.350 0.000 0.000 0.254 128 T C 1.393 176.066 174.700 -0.045 0.000 0.961 128 T CA 0.210 62.305 62.100 -0.008 0.000 0.915 128 T CB 0.009 68.886 68.868 0.014 0.000 1.186 128 T HN 0.365 nan 8.240 nan 0.000 0.505 129 A N 2.753 125.535 122.820 -0.064 0.000 2.713 129 A HA 0.549 4.869 4.320 0.000 0.000 0.296 129 A C -2.461 175.018 177.584 -0.174 0.000 1.255 129 A CA -1.295 50.692 52.037 -0.084 0.000 0.955 129 A CB -0.116 18.866 19.000 -0.029 0.000 1.149 129 A HN 0.434 nan 8.150 nan 0.000 0.538 130 P HA 0.098 nan 4.420 nan 0.000 0.269 130 P C -0.107 176.814 177.300 -0.631 0.000 1.215 130 P CA 0.335 63.068 63.100 -0.612 0.000 0.780 130 P CB 1.100 32.123 31.700 -1.129 0.000 0.898 131 E N 0.694 120.569 120.200 -0.543 0.000 2.399 131 E HA 0.137 4.487 4.350 0.000 0.000 0.205 131 E C 0.057 176.545 176.600 -0.186 0.000 0.906 131 E CA -0.184 56.060 56.400 -0.260 0.000 0.998 131 E CB -0.098 29.524 29.700 -0.130 0.000 1.002 131 E HN 0.429 nan 8.360 nan 0.000 0.501 132 F N 2.317 122.142 119.950 -0.209 0.000 2.866 132 F HA -0.259 4.268 4.527 0.000 0.000 0.254 132 F C 0.027 175.669 175.800 -0.263 0.000 1.009 132 F CA -0.274 57.571 58.000 -0.258 0.000 0.907 132 F CB -1.372 37.393 39.000 -0.393 0.000 0.859 132 F HN -0.046 nan 8.300 nan 0.000 0.842 133 R N 1.000 121.341 120.500 -0.265 0.000 2.484 133 R HA 0.005 4.345 4.340 0.000 0.000 0.293 133 R C -1.393 174.477 176.300 -0.716 0.000 1.023 133 R CA -1.190 54.476 56.100 -0.722 0.000 1.037 133 R CB 0.108 29.633 30.300 -1.291 0.000 0.951 133 R HN 0.010 nan 8.270 nan 0.000 0.418 134 P HA -0.264 nan 4.420 nan 0.000 0.219 134 P C 0.792 178.045 177.300 -0.079 0.000 1.161 134 P CA 1.748 64.746 63.100 -0.169 0.000 0.909 134 P CB -0.090 31.628 31.700 0.029 0.000 0.793 135 W N 0.445 121.758 121.300 0.022 0.000 2.353 135 W HA -0.077 4.583 4.660 0.000 0.000 0.319 135 W C 1.928 178.454 176.519 0.011 0.000 1.207 135 W CA 1.079 58.431 57.345 0.011 0.000 1.291 135 W CB -1.774 27.693 29.460 0.011 0.000 1.159 135 W HN -0.054 nan 8.180 nan 0.000 0.478 136 E N 0.754 120.800 120.200 -0.256 0.000 2.147 136 E HA -0.244 4.106 4.350 0.000 0.000 0.199 136 E C 2.162 178.715 176.600 -0.077 0.000 1.005 136 E CA 2.099 58.440 56.400 -0.099 0.000 0.810 136 E CB -0.409 29.166 29.700 -0.208 0.000 0.736 136 E HN 0.266 nan 8.360 nan 0.000 0.460 137 V N 1.121 120.956 119.914 -0.132 0.000 2.231 137 V HA -0.246 3.874 4.120 0.000 0.000 0.240 137 V C 2.739 178.787 176.094 -0.076 0.000 1.039 137 V CA 2.246 64.477 62.300 -0.115 0.000 0.998 137 V CB -0.963 30.770 31.823 -0.150 0.000 0.639 137 V HN 0.490 nan 8.190 nan 0.000 0.451 138 T N -2.215 112.314 114.554 -0.042 0.000 2.778 138 T HA -0.282 4.068 4.350 0.000 0.000 0.269 138 T C 1.568 176.264 174.700 -0.007 0.000 1.050 138 T CA 1.796 63.883 62.100 -0.021 0.000 1.137 138 T CB -0.541 68.336 68.868 0.014 0.000 0.860 138 T HN 0.411 nan 8.240 nan 0.000 0.468 139 D N 0.780 121.194 120.400 0.022 0.000 2.178 139 D HA -0.013 4.627 4.640 0.000 0.000 0.201 139 D C 1.928 178.225 176.300 -0.005 0.000 0.980 139 D CA 0.722 54.739 54.000 0.029 0.000 0.842 139 D CB -0.164 40.678 40.800 0.070 0.000 0.948 139 D HN 0.343 nan 8.370 nan 0.000 0.472 140 L N 1.017 122.222 121.223 -0.029 0.000 2.127 140 L HA -0.049 4.291 4.340 0.000 0.000 0.203 140 L C 2.079 178.900 176.870 -0.082 0.000 1.080 140 L CA 1.345 56.154 54.840 -0.052 0.000 0.768 140 L CB -0.518 41.502 42.059 -0.065 0.000 0.924 140 L HN -0.104 nan 8.230 nan 0.000 0.444 141 Q N -0.046 119.694 119.800 -0.099 0.000 2.290 141 Q HA -0.218 4.122 4.340 0.000 0.000 0.211 141 Q C -0.585 175.347 176.000 -0.114 0.000 0.991 141 Q CA 2.029 57.755 55.803 -0.128 0.000 0.893 141 Q CB -1.135 27.529 28.738 -0.123 0.000 0.913 141 Q HN 0.502 nan 8.270 nan 0.000 0.428 142 P HA -0.134 nan 4.420 nan 0.000 0.226 142 P C 0.908 178.166 177.300 -0.071 0.000 1.153 142 P CA 0.950 64.010 63.100 -0.068 0.000 0.777 142 P CB 0.068 31.742 31.700 -0.044 0.000 0.794 143 Q N -0.251 119.504 119.800 -0.076 0.000 2.224 143 Q HA -0.103 4.237 4.340 0.000 0.000 0.203 143 Q C 1.797 177.749 176.000 -0.081 0.000 0.970 143 Q CA 1.254 57.018 55.803 -0.065 0.000 0.865 143 Q CB -1.100 27.602 28.738 -0.059 0.000 0.922 143 Q HN 0.198 nan 8.270 nan 0.000 0.445 144 L N -0.260 120.872 121.223 -0.152 0.000 2.012 144 L HA -0.228 4.112 4.340 0.000 0.000 0.210 144 L C 2.305 179.119 176.870 -0.094 0.000 1.073 144 L CA 1.430 56.138 54.840 -0.221 0.000 0.748 144 L CB -0.562 41.306 42.059 -0.319 0.000 0.891 144 L HN 0.142 nan 8.230 nan 0.000 0.431 145 K N 0.113 120.455 120.400 -0.095 0.000 2.015 145 K HA -0.211 4.109 4.320 0.000 0.000 0.220 145 K C 1.886 178.451 176.600 -0.057 0.000 1.055 145 K CA 1.884 58.124 56.287 -0.077 0.000 0.951 145 K CB -0.764 31.696 32.500 -0.067 0.000 0.725 145 K HN 0.020 nan 8.250 nan 0.000 0.449 146 V N 0.798 120.688 119.914 -0.040 0.000 2.223 146 V HA -0.280 3.840 4.120 0.000 0.000 0.244 146 V C 2.019 178.114 176.094 0.001 0.000 1.045 146 V CA 2.366 64.653 62.300 -0.022 0.000 1.000 146 V CB -0.676 31.137 31.823 -0.017 0.000 0.635 146 V HN 0.538 nan 8.190 nan 0.000 0.445 147 D N -0.291 120.129 120.400 0.033 0.000 2.170 147 D HA -0.283 4.357 4.640 0.000 0.000 0.193 147 D C 2.193 178.546 176.300 0.089 0.000 1.004 147 D CA 2.069 56.128 54.000 0.099 0.000 0.860 147 D CB -0.168 40.756 40.800 0.206 0.000 0.931 147 D HN 0.383 nan 8.370 nan 0.000 0.448 148 K N -0.580 119.863 120.400 0.071 0.000 2.025 148 K HA -0.079 4.241 4.320 0.000 0.000 0.207 148 K C 2.142 178.676 176.600 -0.110 0.000 1.049 148 K CA 1.087 57.330 56.287 -0.075 0.000 0.933 148 K CB -0.263 32.173 32.500 -0.107 0.000 0.714 148 K HN 0.161 nan 8.250 nan 0.000 0.438 149 A N 0.970 123.738 122.820 -0.086 0.000 1.917 149 A HA -0.186 4.134 4.320 0.000 0.000 0.219 149 A C 2.248 179.836 177.584 0.007 0.000 1.182 149 A CA 2.243 54.251 52.037 -0.049 0.000 0.633 149 A CB -1.010 17.964 19.000 -0.044 0.000 0.819 149 A HN 0.320 nan 8.150 nan 0.000 0.448 150 V N -2.392 117.521 119.914 -0.001 0.000 2.270 150 V HA -0.013 4.107 4.120 0.000 0.000 0.245 150 V C 2.596 178.687 176.094 -0.006 0.000 1.043 150 V CA 1.758 64.060 62.300 0.003 0.000 1.014 150 V CB -1.700 30.126 31.823 0.005 0.000 0.645 150 V HN 0.570 nan 8.190 nan 0.000 0.447 151 A N 0.285 123.080 122.820 -0.041 0.000 1.873 151 A HA -0.197 4.123 4.320 0.000 0.000 0.218 151 A C 1.939 179.445 177.584 -0.130 0.000 1.193 151 A CA 2.335 54.299 52.037 -0.122 0.000 0.629 151 A CB -1.245 17.520 19.000 -0.393 0.000 0.826 151 A HN 0.586 nan 8.150 nan 0.000 0.447 152 F N 0.572 120.355 119.950 -0.278 0.000 2.664 152 F HA -0.087 4.440 4.527 0.000 0.000 0.297 152 F C 2.331 178.060 175.800 -0.119 0.000 1.164 152 F CA 1.081 58.962 58.000 -0.198 0.000 1.472 152 F CB -0.478 38.411 39.000 -0.186 0.000 1.108 152 F HN 0.387 nan 8.300 nan 0.000 0.596 153 Q N -0.505 119.304 119.800 0.015 0.000 2.224 153 Q HA -0.075 4.265 4.340 0.000 0.000 0.203 153 Q C 0.435 176.418 176.000 -0.029 0.000 0.970 153 Q CA 0.949 56.756 55.803 0.008 0.000 0.865 153 Q CB -0.005 28.737 28.738 0.007 0.000 0.922 153 Q HN 0.230 nan 8.270 nan 0.000 0.445 154 S N 0.810 116.456 115.700 -0.091 0.000 2.420 154 S HA 0.221 4.691 4.470 0.000 0.000 0.313 154 S C -2.232 172.230 174.600 -0.230 0.000 1.079 154 S CA -1.368 56.760 58.200 -0.119 0.000 1.104 154 S CB 1.411 64.552 63.200 -0.098 0.000 0.969 154 S HN -0.034 nan 8.310 nan 0.000 0.471 155 P HA -0.268 nan 4.420 nan 0.000 0.217 155 P C 1.779 178.815 177.300 -0.439 0.000 1.148 155 P CA 1.091 63.889 63.100 -0.503 0.000 0.834 155 P CB 0.103 31.227 31.700 -0.959 0.000 0.783 156 Q N -0.200 119.402 119.800 -0.331 0.000 2.103 156 Q HA -0.267 4.073 4.340 0.000 0.000 0.213 156 Q C 1.987 177.925 176.000 -0.103 0.000 1.008 156 Q CA 2.476 58.211 55.803 -0.114 0.000 0.879 156 Q CB -0.968 27.699 28.738 -0.118 0.000 0.946 156 Q HN 0.150 nan 8.270 nan 0.000 0.413 157 V N 0.248 120.025 119.914 -0.229 0.000 2.379 157 V HA -0.096 4.024 4.120 0.000 0.000 0.245 157 V C 2.144 177.965 176.094 -0.456 0.000 1.044 157 V CA 2.264 64.376 62.300 -0.312 0.000 1.036 157 V CB -0.792 30.769 31.823 -0.437 0.000 0.664 157 V HN 0.614 nan 8.190 nan 0.000 0.453 158 G N 0.188 108.640 108.800 -0.580 0.000 2.459 158 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 158 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 158 G C 1.767 176.559 174.900 -0.181 0.000 1.183 158 G CA 1.946 46.772 45.100 -0.456 0.000 0.776 158 G HN 0.791 nan 8.290 nan 0.000 0.552 159 V N -0.427 119.392 119.914 -0.159 0.000 2.343 159 V HA -0.071 4.049 4.120 0.000 0.000 0.247 159 V C 2.757 178.798 176.094 -0.088 0.000 1.051 159 V CA 1.690 63.914 62.300 -0.125 0.000 1.036 159 V CB -0.721 30.991 31.823 -0.186 0.000 0.654 159 V HN 0.329 nan 8.190 nan 0.000 0.451 160 L N -0.241 120.949 121.223 -0.056 0.000 2.127 160 L HA -0.118 4.222 4.340 0.000 0.000 0.211 160 L C 3.094 179.985 176.870 0.036 0.000 1.089 160 L CA 1.849 56.694 54.840 0.009 0.000 0.757 160 L CB -0.782 41.302 42.059 0.041 0.000 0.899 160 L HN 0.385 nan 8.230 nan 0.000 0.434 161 E N 0.238 120.432 120.200 -0.009 0.000 2.031 161 E HA -0.182 4.168 4.350 0.000 0.000 0.193 161 E C 1.929 178.593 176.600 0.107 0.000 0.994 161 E CA 1.034 57.461 56.400 0.044 0.000 0.800 161 E CB -0.353 29.423 29.700 0.126 0.000 0.752 161 E HN 0.544 nan 8.360 nan 0.000 0.447 162 N N 0.934 119.683 118.700 0.081 0.000 2.166 162 N HA -0.144 4.596 4.740 0.000 0.000 0.186 162 N C 2.032 177.595 175.510 0.087 0.000 1.019 162 N CA 0.482 53.581 53.050 0.083 0.000 0.856 162 N CB -0.271 38.233 38.487 0.029 0.000 0.993 162 N HN 0.053 nan 8.380 nan 0.000 0.426 163 L N 1.616 122.879 121.223 0.067 0.000 1.944 163 L HA -0.208 4.132 4.340 0.000 0.000 0.218 163 L C 1.983 178.960 176.870 0.178 0.000 1.075 163 L CA 1.950 56.823 54.840 0.055 0.000 0.767 163 L CB -1.162 40.916 42.059 0.032 0.000 0.890 163 L HN 0.170 nan 8.230 nan 0.000 0.434 164 H N -0.555 118.595 119.070 0.133 0.000 2.400 164 H HA -0.182 4.374 4.556 0.000 0.000 0.295 164 H C 2.101 177.572 175.328 0.238 0.000 1.118 164 H CA 1.670 57.859 56.048 0.234 0.000 1.256 164 H CB -0.670 29.187 29.762 0.159 0.000 1.365 164 H HN 0.541 nan 8.280 nan 0.000 0.502 165 A N 0.150 123.152 122.820 0.304 0.000 1.933 165 A HA -0.034 4.286 4.320 0.000 0.000 0.218 165 A C 2.499 180.317 177.584 0.389 0.000 1.175 165 A CA 1.674 53.880 52.037 0.282 0.000 0.628 165 A CB -0.761 18.374 19.000 0.226 0.000 0.814 165 A HN 0.485 nan 8.150 nan 0.000 0.444 166 A N -0.581 122.391 122.820 0.252 0.000 1.911 166 A HA 0.419 4.739 4.320 0.000 0.000 0.212 166 A C 2.437 179.986 177.584 -0.058 0.000 1.189 166 A CA 1.348 53.429 52.037 0.073 0.000 0.639 166 A CB -0.890 17.999 19.000 -0.185 0.000 0.839 166 A HN 0.946 nan 8.150 nan 0.000 0.449 167 A N -1.439 121.304 122.820 -0.128 0.000 1.972 167 A HA 0.181 4.501 4.320 0.000 0.000 0.219 167 A C 0.885 177.992 177.584 -0.794 0.000 1.169 167 A CA 0.992 52.701 52.037 -0.547 0.000 0.635 167 A CB -0.393 18.363 19.000 -0.406 0.000 0.810 167 A HN 0.514 nan 8.150 nan 0.000 0.446 168 Y N -2.737 117.510 120.300 -0.089 0.000 2.686 168 Y HA 0.549 5.099 4.550 0.000 0.000 0.330 168 Y C 1.095 177.063 175.900 0.113 0.000 1.082 168 Y CA -0.869 57.223 58.100 -0.014 0.000 1.158 168 Y CB 1.413 39.861 38.460 -0.019 0.000 1.333 168 Y HN -0.147 nan 8.280 nan 0.000 0.519 169 K N -0.568 119.964 120.400 0.220 0.000 2.435 169 K HA 0.217 4.537 4.320 0.000 0.000 0.199 169 K C -0.378 176.237 176.600 0.024 0.000 1.153 169 K CA 0.624 56.925 56.287 0.025 0.000 0.974 169 K CB 0.914 33.400 32.500 -0.024 0.000 0.997 169 K HN 0.847 nan 8.250 nan 0.000 0.547 170 T N -5.069 109.536 114.554 0.086 0.000 2.665 170 T HA 0.588 4.938 4.350 0.000 0.000 0.303 170 T C 0.738 175.432 174.700 -0.010 0.000 1.334 170 T CA -0.317 61.800 62.100 0.028 0.000 1.011 170 T CB 1.294 70.170 68.868 0.013 0.000 1.573 170 T HN -0.043 nan 8.240 nan 0.000 0.492 171 A N 0.549 123.338 122.820 -0.052 0.000 1.310 171 A HA -0.259 4.061 4.320 0.000 0.000 0.360 171 A C 1.823 179.301 177.584 -0.176 0.000 3.171 171 A CA 2.651 54.615 52.037 -0.122 0.000 1.092 171 A CB -2.323 16.573 19.000 -0.173 0.000 1.470 171 A HN 1.117 nan 8.150 nan 0.000 0.722 172 L N -0.810 120.226 121.223 -0.311 0.000 2.552 172 L HA 0.143 4.483 4.340 0.000 0.000 0.227 172 L C 2.705 179.441 176.870 -0.224 0.000 1.146 172 L CA 0.788 55.344 54.840 -0.473 0.000 0.858 172 L CB -0.421 40.972 42.059 -1.111 0.000 0.969 172 L HN 0.701 nan 8.230 nan 0.000 0.451 173 A N -0.709 122.071 122.820 -0.066 0.000 2.169 173 A HA 0.011 4.331 4.320 0.000 0.000 0.212 173 A C 0.784 178.420 177.584 0.087 0.000 1.153 173 A CA 0.098 52.202 52.037 0.112 0.000 0.756 173 A CB -0.314 18.779 19.000 0.154 0.000 0.813 173 A HN 0.319 nan 8.150 nan 0.000 0.471 174 N N 1.751 120.467 118.700 0.027 0.000 2.518 174 N HA 0.228 4.968 4.740 0.000 0.000 0.266 174 N C -2.690 172.835 175.510 0.025 0.000 1.196 174 N CA -1.296 51.772 53.050 0.031 0.000 0.947 174 N CB 0.323 38.818 38.487 0.013 0.000 1.098 174 N HN 0.268 nan 8.380 nan 0.000 0.450 175 P HA 0.018 nan 4.420 nan 0.000 0.274 175 P C 0.708 177.997 177.300 -0.018 0.000 1.231 175 P CA -0.436 62.694 63.100 0.051 0.000 0.790 175 P CB 1.039 32.808 31.700 0.115 0.000 0.951 176 L N 1.954 123.133 121.223 -0.073 0.000 2.341 176 L HA 0.141 4.481 4.340 0.000 0.000 0.214 176 L C 0.272 176.837 176.870 -0.508 0.000 1.115 176 L CA 0.899 55.572 54.840 -0.278 0.000 0.820 176 L CB -0.824 41.021 42.059 -0.356 0.000 0.944 176 L HN 0.259 nan 8.230 nan 0.000 0.452 177 Y N -1.386 118.884 120.300 -0.049 0.000 2.335 177 Y HA 0.285 4.835 4.550 0.000 0.000 0.338 177 Y C 0.543 176.533 175.900 0.150 0.000 0.977 177 Y CA -0.986 57.092 58.100 -0.037 0.000 1.114 177 Y CB 0.916 39.430 38.460 0.090 0.000 1.182 177 Y HN -0.138 nan 8.280 nan 0.000 0.463 178 C N 8.199 127.801 119.300 0.503 0.000 2.334 178 C HA 0.027 4.487 4.460 0.000 0.000 0.395 178 C C -1.695 173.316 174.990 0.034 0.000 1.507 178 C CA -1.338 57.764 59.018 0.140 0.000 1.494 178 C CB -0.698 27.023 27.740 -0.032 0.000 2.509 178 C HN 0.555 nan 8.230 nan 0.000 0.599 179 P HA 0.090 nan 4.420 nan 0.000 0.267 179 P C 0.441 177.654 177.300 -0.144 0.000 1.200 179 P CA 0.356 63.420 63.100 -0.060 0.000 0.772 179 P CB 0.592 32.268 31.700 -0.039 0.000 0.855 180 D N 1.672 122.033 120.400 -0.064 0.000 2.103 180 D HA -0.223 4.417 4.640 0.000 0.000 0.190 180 D C 1.843 178.107 176.300 -0.061 0.000 0.997 180 D CA 1.885 55.846 54.000 -0.065 0.000 0.833 180 D CB -1.262 39.523 40.800 -0.026 0.000 0.961 180 D HN 0.626 nan 8.370 nan 0.000 0.447 181 Y N 0.555 120.834 120.300 -0.035 0.000 2.365 181 Y HA -0.085 4.465 4.550 -0.000 0.000 0.287 181 Y C 1.766 177.647 175.900 -0.032 0.000 1.162 181 Y CA 1.129 59.211 58.100 -0.030 0.000 1.260 181 Y CB -0.374 38.074 38.460 -0.021 0.000 0.976 181 Y HN -0.146 nan 8.280 nan 0.000 0.548 182 R N 0.444 120.527 120.500 -0.695 0.000 2.362 182 R HA 0.204 4.544 4.340 0.000 0.000 0.227 182 R C -0.132 175.994 176.300 -0.290 0.000 0.905 182 R CA -0.278 55.486 56.100 -0.561 0.000 1.067 182 R CB 0.309 30.157 30.300 -0.754 0.000 1.078 182 R HN 0.219 nan 8.270 nan 0.000 0.516 183 I N 1.331 121.769 120.570 -0.220 0.000 2.662 183 I HA -0.018 4.152 4.170 0.000 0.000 0.285 183 I C 1.400 177.438 176.117 -0.131 0.000 1.161 183 I CA 1.202 62.400 61.300 -0.170 0.000 1.415 183 I CB 0.096 38.015 38.000 -0.135 0.000 1.385 183 I HN 0.512 nan 8.210 nan 0.000 0.552 184 G N 6.123 114.845 108.800 -0.131 0.000 2.175 184 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 184 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 184 G C 0.866 175.717 174.900 -0.082 0.000 0.982 184 G CA -0.040 45.003 45.100 -0.095 0.000 0.641 184 G HN 0.614 nan 8.290 nan 0.000 0.527 185 K N -0.202 120.139 120.400 -0.099 0.000 2.387 185 K HA 0.388 4.708 4.320 0.000 0.000 0.203 185 K C 0.618 177.167 176.600 -0.086 0.000 1.030 185 K CA -0.263 55.981 56.287 -0.072 0.000 1.099 185 K CB 0.776 33.245 32.500 -0.052 0.000 0.863 185 K HN 0.430 nan 8.250 nan 0.000 0.529 186 I N 3.131 123.627 120.570 -0.123 0.000 2.363 186 I HA -0.021 4.149 4.170 0.000 0.000 0.292 186 I C 1.009 177.048 176.117 -0.129 0.000 1.075 186 I CA -0.228 60.988 61.300 -0.140 0.000 1.333 186 I CB 0.703 38.585 38.000 -0.197 0.000 1.415 186 I HN 0.080 nan 8.210 nan 0.000 0.502 187 T N 1.355 115.853 114.554 -0.095 0.000 2.816 187 T HA 0.177 4.527 4.350 0.000 0.000 0.282 187 T C 1.150 175.782 174.700 -0.113 0.000 0.993 187 T CA -0.626 61.429 62.100 -0.075 0.000 0.994 187 T CB 1.568 70.423 68.868 -0.022 0.000 1.025 187 T HN 0.486 nan 8.240 nan 0.000 0.529 188 S N 0.519 116.175 115.700 -0.073 0.000 2.383 188 S HA -0.067 4.404 4.470 0.000 0.000 0.227 188 S C 1.944 176.567 174.600 0.038 0.000 1.026 188 S CA 1.278 59.450 58.200 -0.046 0.000 0.981 188 S CB -0.541 62.695 63.200 0.060 0.000 0.818 188 S HN 0.828 nan 8.310 nan 0.000 0.472 189 E N 1.717 121.922 120.200 0.010 0.000 2.038 189 E HA -0.174 4.176 4.350 0.000 0.000 0.195 189 E C 2.251 178.787 176.600 -0.107 0.000 1.000 189 E CA 1.292 57.636 56.400 -0.094 0.000 0.803 189 E CB -0.351 29.375 29.700 0.043 0.000 0.750 189 E HN 0.529 nan 8.360 nan 0.000 0.448 190 Q N -0.010 119.798 119.800 0.013 0.000 2.152 190 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 190 Q C 2.300 178.282 176.000 -0.029 0.000 0.985 190 Q CA 1.109 56.941 55.803 0.048 0.000 0.863 190 Q CB -0.239 28.494 28.738 -0.009 0.000 0.904 190 Q HN 0.323 nan 8.270 nan 0.000 0.422 191 L N -0.720 120.372 121.223 -0.218 0.000 2.027 191 L HA -0.204 4.136 4.340 0.000 0.000 0.206 191 L C 2.206 179.008 176.870 -0.114 0.000 1.074 191 L CA 1.457 56.025 54.840 -0.454 0.000 0.745 191 L CB -0.591 40.685 42.059 -1.306 0.000 0.898 191 L HN 0.309 nan 8.230 nan 0.000 0.433 192 H N -1.111 117.983 119.070 0.041 0.000 2.253 192 H HA -0.181 4.375 4.556 0.000 0.000 0.296 192 H C 2.431 177.754 175.328 -0.007 0.000 1.074 192 H CA 2.004 58.092 56.048 0.067 0.000 1.263 192 H CB -0.117 29.562 29.762 -0.138 0.000 1.363 192 H HN 0.279 nan 8.280 nan 0.000 0.489 193 H N -0.837 118.361 119.070 0.215 0.000 2.394 193 H HA -0.181 4.375 4.556 0.000 0.000 0.297 193 H C 2.214 177.590 175.328 0.080 0.000 1.113 193 H CA 1.496 57.614 56.048 0.117 0.000 1.277 193 H CB -0.840 28.980 29.762 0.097 0.000 1.370 193 H HN 0.331 nan 8.280 nan 0.000 0.506 194 F N 1.066 121.049 119.950 0.054 0.000 2.102 194 F HA -0.198 4.329 4.527 0.000 0.000 0.298 194 F C 2.442 178.159 175.800 -0.139 0.000 1.105 194 F CA 0.982 58.963 58.000 -0.032 0.000 1.239 194 F CB -0.431 38.514 39.000 -0.092 0.000 0.991 194 F HN -0.122 nan 8.300 nan 0.000 0.474 195 V N 0.504 120.355 119.914 -0.105 0.000 2.295 195 V HA -0.346 3.774 4.120 0.000 0.000 0.246 195 V C 2.258 178.249 176.094 -0.173 0.000 1.049 195 V CA 2.329 64.352 62.300 -0.461 0.000 1.024 195 V CB -0.996 30.590 31.823 -0.395 0.000 0.648 195 V HN 0.399 nan 8.190 nan 0.000 0.447 196 Q N 0.394 120.174 119.800 -0.033 0.000 2.096 196 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 196 Q C 1.850 177.852 176.000 0.003 0.000 0.982 196 Q CA 1.662 57.481 55.803 0.025 0.000 0.850 196 Q CB -0.346 28.448 28.738 0.093 0.000 0.901 196 Q HN 0.628 nan 8.270 nan 0.000 0.422 197 N N -0.051 118.628 118.700 -0.036 0.000 2.461 197 N HA 0.004 4.744 4.740 0.000 0.000 0.188 197 N C 0.530 175.953 175.510 -0.145 0.000 1.134 197 N CA 0.525 53.532 53.050 -0.070 0.000 0.878 197 N CB 0.260 38.707 38.487 -0.066 0.000 0.972 197 N HN 0.321 nan 8.380 nan 0.000 0.456 198 N N -0.528 118.070 118.700 -0.170 0.000 2.324 198 N HA 0.067 4.807 4.740 0.000 0.000 0.235 198 N C -0.413 175.159 175.510 0.103 0.000 1.162 198 N CA -0.045 52.897 53.050 -0.179 0.000 0.834 198 N CB 0.157 38.326 38.487 -0.530 0.000 1.354 198 N HN -0.026 nan 8.380 nan 0.000 0.471 199 F N 3.260 123.109 119.950 -0.168 0.000 2.666 199 F HA 0.190 4.717 4.527 0.000 0.000 0.362 199 F C 1.053 176.807 175.800 -0.076 0.000 1.190 199 F CA -0.703 57.234 58.000 -0.105 0.000 1.328 199 F CB -1.072 37.877 39.000 -0.084 0.000 1.682 199 F HN -0.192 nan 8.300 nan 0.000 0.623 200 T N -3.271 111.323 114.554 0.067 0.000 2.837 200 T HA 0.244 4.594 4.350 0.000 0.000 0.285 200 T C 1.402 176.109 174.700 0.011 0.000 0.984 200 T CA -0.123 61.996 62.100 0.033 0.000 1.049 200 T CB 1.620 70.498 68.868 0.016 0.000 0.947 200 T HN 0.327 nan 8.240 nan 0.000 0.472 201 S N 2.550 118.259 115.700 0.015 0.000 2.413 201 S HA -0.220 4.250 4.470 0.000 0.000 0.237 201 S C 2.141 176.744 174.600 0.006 0.000 1.044 201 S CA 1.029 59.235 58.200 0.009 0.000 1.024 201 S CB -1.024 62.184 63.200 0.013 0.000 0.829 201 S HN 1.130 nan 8.310 nan 0.000 0.475 202 A N 0.910 123.735 122.820 0.008 0.000 2.169 202 A HA 0.316 4.636 4.320 0.000 0.000 0.212 202 A C 2.149 179.738 177.584 0.008 0.000 1.153 202 A CA 0.345 52.388 52.037 0.010 0.000 0.756 202 A CB -0.190 18.818 19.000 0.014 0.000 0.813 202 A HN 0.568 nan 8.150 nan 0.000 0.471 203 R N -1.464 119.034 120.500 -0.004 0.000 2.397 203 R HA 0.400 4.740 4.340 0.000 0.000 0.241 203 R C -0.190 176.092 176.300 -0.030 0.000 0.914 203 R CA -0.029 56.062 56.100 -0.014 0.000 1.071 203 R CB 0.315 30.592 30.300 -0.038 0.000 1.116 203 R HN 0.427 nan 8.270 nan 0.000 0.524 204 M N -0.133 119.452 119.600 -0.025 0.000 2.598 204 M HA 0.560 5.040 4.480 0.000 0.000 0.317 204 M C -0.884 175.423 176.300 0.013 0.000 1.201 204 M CA -0.806 54.478 55.300 -0.026 0.000 0.971 204 M CB 2.348 34.917 32.600 -0.051 0.000 1.657 204 M HN -0.063 nan 8.290 nan 0.000 0.470 205 A N 2.373 125.223 122.820 0.050 0.000 2.429 205 A HA 0.644 4.964 4.320 0.000 0.000 0.289 205 A C -1.690 175.962 177.584 0.113 0.000 1.043 205 A CA -0.598 51.471 52.037 0.053 0.000 0.722 205 A CB 1.095 20.101 19.000 0.010 0.000 1.243 205 A HN 0.735 nan 8.150 nan 0.000 0.415 206 L N 4.495 125.758 121.223 0.066 0.000 2.315 206 L HA 0.546 4.886 4.340 0.000 0.000 0.278 206 L C -0.617 176.295 176.870 0.071 0.000 1.088 206 L CA -0.018 54.871 54.840 0.082 0.000 0.899 206 L CB 0.347 42.420 42.059 0.024 0.000 1.277 206 L HN 0.430 nan 8.230 nan 0.000 0.431 207 V N 3.303 123.308 119.914 0.152 0.000 2.863 207 V HA 0.930 5.050 4.120 0.000 0.000 0.307 207 V C 0.800 176.969 176.094 0.125 0.000 1.061 207 V CA -0.039 62.313 62.300 0.086 0.000 1.024 207 V CB 1.291 33.093 31.823 -0.035 0.000 1.049 207 V HN 0.857 nan 8.190 nan 0.000 0.471 208 G N 1.723 110.562 108.800 0.065 0.000 2.646 208 G HA2 0.726 4.686 3.960 0.000 0.000 0.291 208 G HA3 0.726 4.686 3.960 0.000 0.000 0.291 208 G C -1.765 173.147 174.900 0.020 0.000 1.445 208 G CA -0.545 44.584 45.100 0.049 0.000 0.814 208 G HN 0.550 nan 8.290 nan 0.000 0.495 209 I N -0.150 120.426 120.570 0.010 0.000 2.802 209 I HA 0.557 4.727 4.170 0.000 0.000 0.298 209 I C 0.920 177.016 176.117 -0.035 0.000 1.176 209 I CA -0.154 61.137 61.300 -0.015 0.000 1.025 209 I CB 2.394 40.395 38.000 0.002 0.000 1.243 209 I HN 1.288 nan 8.210 nan 0.000 0.424 210 G N 3.684 112.440 108.800 -0.072 0.000 2.221 210 G HA2 -0.112 3.848 3.960 0.000 0.000 0.265 210 G HA3 -0.112 3.848 3.960 0.000 0.000 0.265 210 G C -0.322 174.510 174.900 -0.114 0.000 1.041 210 G CA 0.344 45.385 45.100 -0.098 0.000 0.807 210 G HN 0.976 nan 8.290 nan 0.000 0.502 211 V N -4.873 114.969 119.914 -0.121 0.000 3.159 211 V HA 0.901 5.021 4.120 0.000 0.000 0.308 211 V C -0.295 175.734 176.094 -0.108 0.000 1.190 211 V CA -1.877 60.361 62.300 -0.104 0.000 1.037 211 V CB 2.193 33.977 31.823 -0.065 0.000 1.060 211 V HN 0.231 nan 8.190 nan 0.000 0.437 212 K N 0.544 120.893 120.400 -0.084 0.000 2.156 212 K HA 0.377 4.697 4.320 0.000 0.000 0.271 212 K C 0.747 177.347 176.600 0.001 0.000 0.995 212 K CA -0.172 56.087 56.287 -0.047 0.000 0.890 212 K CB 1.131 33.607 32.500 -0.041 0.000 1.073 212 K HN 1.030 nan 8.250 nan 0.000 0.454 213 H N 1.715 120.748 119.070 -0.061 0.000 2.394 213 H HA -0.184 4.372 4.556 0.000 0.000 0.297 213 H C 1.603 176.914 175.328 -0.029 0.000 1.113 213 H CA 2.918 58.940 56.048 -0.044 0.000 1.277 213 H CB 0.421 30.158 29.762 -0.042 0.000 1.370 213 H HN 0.722 nan 8.280 nan 0.000 0.506 214 S N -0.403 115.327 115.700 0.051 0.000 2.383 214 S HA -0.178 4.292 4.470 0.000 0.000 0.229 214 S C 1.698 176.275 174.600 -0.037 0.000 1.030 214 S CA 1.424 59.630 58.200 0.010 0.000 1.002 214 S CB -0.053 63.163 63.200 0.027 0.000 0.829 214 S HN 0.492 nan 8.310 nan 0.000 0.467 215 D N 1.562 121.934 120.400 -0.046 0.000 2.106 215 D HA 0.021 4.661 4.640 0.000 0.000 0.203 215 D C 2.011 178.260 176.300 -0.085 0.000 0.977 215 D CA 0.793 54.761 54.000 -0.054 0.000 0.844 215 D CB -0.585 40.184 40.800 -0.051 0.000 1.002 215 D HN 0.315 nan 8.370 nan 0.000 0.461 216 L N 1.751 122.903 121.223 -0.118 0.000 2.079 216 L HA -0.173 4.167 4.340 0.000 0.000 0.210 216 L C 2.099 178.870 176.870 -0.166 0.000 1.081 216 L CA 1.736 56.491 54.840 -0.141 0.000 0.752 216 L CB -0.550 41.415 42.059 -0.157 0.000 0.896 216 L HN -0.091 nan 8.230 nan 0.000 0.433 217 K N -0.884 119.378 120.400 -0.230 0.000 2.001 217 K HA -0.255 4.065 4.320 0.000 0.000 0.208 217 K C 2.146 178.704 176.600 -0.071 0.000 1.048 217 K CA 1.664 57.837 56.287 -0.189 0.000 0.932 217 K CB -0.302 32.075 32.500 -0.205 0.000 0.715 217 K HN 0.555 nan 8.250 nan 0.000 0.437 218 Q N 0.665 120.438 119.800 -0.044 0.000 2.047 218 Q HA -0.225 4.115 4.340 0.000 0.000 0.211 218 Q C 1.928 177.964 176.000 0.061 0.000 1.005 218 Q CA 2.785 58.595 55.803 0.012 0.000 0.866 218 Q CB -0.263 28.485 28.738 0.017 0.000 0.938 218 Q HN 0.244 nan 8.270 nan 0.000 0.414 219 V N 1.276 121.205 119.914 0.025 0.000 2.255 219 V HA -0.338 3.782 4.120 0.000 0.000 0.247 219 V C 2.539 178.697 176.094 0.107 0.000 1.051 219 V CA 2.018 64.343 62.300 0.041 0.000 1.018 219 V CB -1.514 30.222 31.823 -0.145 0.000 0.641 219 V HN 0.618 nan 8.190 nan 0.000 0.445 220 A N 0.918 123.752 122.820 0.024 0.000 1.896 220 A HA -0.341 3.980 4.320 0.000 0.000 0.220 220 A C 2.237 179.858 177.584 0.061 0.000 1.206 220 A CA 2.590 54.645 52.037 0.029 0.000 0.647 220 A CB -0.622 18.369 19.000 -0.014 0.000 0.828 220 A HN 0.839 nan 8.150 nan 0.000 0.455 221 E N -1.094 119.138 120.200 0.052 0.000 2.170 221 E HA -0.130 4.220 4.350 0.000 0.000 0.191 221 E C 1.803 178.434 176.600 0.052 0.000 0.981 221 E CA 0.940 57.365 56.400 0.042 0.000 0.830 221 E CB -0.321 29.393 29.700 0.022 0.000 0.775 221 E HN 0.751 nan 8.360 nan 0.000 0.470 222 Q N -0.956 118.910 119.800 0.109 0.000 2.451 222 Q HA 0.086 4.426 4.340 0.000 0.000 0.206 222 Q C 0.410 176.367 176.000 -0.071 0.000 0.947 222 Q CA 0.593 56.428 55.803 0.052 0.000 0.937 222 Q CB 0.267 29.083 28.738 0.130 0.000 1.025 222 Q HN 0.306 nan 8.270 nan 0.000 0.511 223 F N -1.151 118.783 119.950 -0.026 0.000 2.819 223 F HA 0.224 4.751 4.527 0.000 0.000 0.325 223 F C 0.361 176.147 175.800 -0.024 0.000 1.041 223 F CA -0.278 57.706 58.000 -0.027 0.000 1.184 223 F CB 0.796 39.776 39.000 -0.033 0.000 1.019 223 F HN -0.146 nan 8.300 nan 0.000 0.590 224 L N 0.924 122.232 121.223 0.141 0.000 2.371 224 L HA 0.247 4.587 4.340 0.000 0.000 0.272 224 L C 0.353 177.243 176.870 0.034 0.000 1.124 224 L CA 0.174 55.058 54.840 0.074 0.000 0.816 224 L CB 0.863 42.954 42.059 0.054 0.000 1.129 224 L HN 0.073 nan 8.230 nan 0.000 0.448 225 N N 1.086 119.801 118.700 0.024 0.000 2.428 225 N HA 0.117 4.857 4.740 0.000 0.000 0.249 225 N C -0.029 175.488 175.510 0.012 0.000 1.092 225 N CA -0.450 52.605 53.050 0.009 0.000 0.833 225 N CB 0.087 38.573 38.487 -0.002 0.000 1.575 225 N HN 0.401 nan 8.380 nan 0.000 0.476 226 I N 2.342 122.923 120.570 0.019 0.000 3.173 226 I HA -0.203 3.967 4.170 0.000 0.000 0.323 226 I C 0.857 176.986 176.117 0.021 0.000 1.194 226 I CA 0.231 61.545 61.300 0.024 0.000 1.464 226 I CB 0.467 38.492 38.000 0.041 0.000 1.295 226 I HN 0.111 nan 8.210 nan 0.000 0.556 227 R N 4.141 124.653 120.500 0.020 0.000 2.747 227 R HA 0.356 4.696 4.340 0.000 0.000 0.278 227 R C 0.190 176.501 176.300 0.018 0.000 1.153 227 R CA 0.385 56.495 56.100 0.016 0.000 1.206 227 R CB 0.352 30.661 30.300 0.015 0.000 1.161 227 R HN 0.905 nan 8.270 nan 0.000 0.589 228 S N -1.476 114.233 115.700 0.015 0.000 2.753 228 S HA 0.753 5.223 4.470 0.000 0.000 0.302 228 S C -0.075 174.533 174.600 0.014 0.000 1.104 228 S CA -0.054 58.154 58.200 0.014 0.000 0.968 228 S CB 0.938 64.145 63.200 0.013 0.000 1.278 228 S HN 0.937 nan 8.310 nan 0.000 0.549 229 G N -0.463 108.346 108.800 0.015 0.000 3.153 229 G HA2 0.318 4.278 3.960 0.000 0.000 0.686 229 G HA3 0.318 4.278 3.960 0.000 0.000 0.686 229 G C 0.496 175.407 174.900 0.018 0.000 0.995 229 G CA -0.237 44.874 45.100 0.017 0.000 0.783 229 G HN 1.836 nan 8.290 nan 0.000 0.551 230 A N 2.070 124.905 122.820 0.026 0.000 2.330 230 A HA 0.412 4.732 4.320 0.000 0.000 0.207 230 A C 3.038 180.638 177.584 0.027 0.000 1.261 230 A CA 2.045 54.102 52.037 0.034 0.000 0.753 230 A CB -1.017 18.023 19.000 0.066 0.000 0.754 230 A HN 2.987 nan 8.150 nan 0.000 0.512 231 G N -0.740 108.069 108.800 0.014 0.000 2.693 231 G HA2 -0.375 3.585 3.960 0.000 0.000 0.354 231 G HA3 -0.375 3.585 3.960 0.000 0.000 0.354 231 G C 0.547 175.460 174.900 0.022 0.000 1.207 231 G CA 1.069 46.174 45.100 0.008 0.000 0.958 231 G HN 0.895 nan 8.290 nan 0.000 0.560 232 T N 1.565 116.132 114.554 0.022 0.000 2.817 232 T HA 0.580 4.930 4.350 0.000 0.000 0.293 232 T C 0.358 175.140 174.700 0.137 0.000 0.964 232 T CA 0.280 62.415 62.100 0.059 0.000 1.085 232 T CB 1.380 70.279 68.868 0.052 0.000 0.921 232 T HN 0.597 nan 8.240 nan 0.000 0.502 233 S N 1.842 117.611 115.700 0.115 0.000 2.687 233 S HA 0.515 4.985 4.470 0.000 0.000 0.283 233 S C 0.314 174.943 174.600 0.049 0.000 1.170 233 S CA -0.799 57.478 58.200 0.129 0.000 1.008 233 S CB 1.461 64.701 63.200 0.067 0.000 1.026 233 S HN 0.681 nan 8.310 nan 0.000 0.541 234 S N 1.004 116.637 115.700 -0.112 0.000 2.525 234 S HA 0.506 4.976 4.470 0.000 0.000 0.278 234 S C 0.040 174.556 174.600 -0.141 0.000 1.234 234 S CA -0.856 57.176 58.200 -0.280 0.000 1.058 234 S CB 0.396 63.174 63.200 -0.704 0.000 0.983 234 S HN 0.830 nan 8.310 nan 0.000 0.495 235 A N 5.914 128.675 122.820 -0.098 0.000 2.770 235 A HA 0.236 4.556 4.320 0.000 0.000 0.292 235 A C 0.519 178.076 177.584 -0.045 0.000 1.604 235 A CA -0.189 51.819 52.037 -0.048 0.000 1.271 235 A CB -0.792 18.192 19.000 -0.026 0.000 1.075 235 A HN 0.906 nan 8.150 nan 0.000 0.573 236 K N 1.042 121.423 120.400 -0.032 0.000 2.486 236 K HA -0.097 4.223 4.320 0.000 0.000 0.257 236 K C 0.688 177.306 176.600 0.031 0.000 1.024 236 K CA 0.747 57.032 56.287 -0.003 0.000 1.122 236 K CB 0.036 32.551 32.500 0.025 0.000 0.758 236 K HN 0.821 nan 8.250 nan 0.000 0.461 237 A N 4.008 126.861 122.820 0.056 0.000 2.515 237 A HA 0.074 4.394 4.320 0.000 0.000 0.263 237 A C 0.167 177.899 177.584 0.246 0.000 1.096 237 A CA 0.110 52.240 52.037 0.154 0.000 0.769 237 A CB 0.055 19.157 19.000 0.170 0.000 1.040 237 A HN 0.584 nan 8.150 nan 0.000 0.505 238 T N 2.736 117.419 114.554 0.216 0.000 2.882 238 T HA 0.351 4.701 4.350 0.000 0.000 0.287 238 T C -0.321 174.521 174.700 0.236 0.000 0.992 238 T CA 0.235 62.450 62.100 0.191 0.000 1.076 238 T CB 0.456 69.396 68.868 0.120 0.000 0.961 238 T HN 0.487 nan 8.240 nan 0.000 0.490 239 Y N 1.757 122.091 120.300 0.058 0.000 2.304 239 Y HA 0.332 4.882 4.550 -0.000 0.000 0.328 239 Y C 0.101 176.059 175.900 0.097 0.000 1.123 239 Y CA -0.516 57.556 58.100 -0.048 0.000 1.218 239 Y CB 0.755 39.145 38.460 -0.116 0.000 1.207 239 Y HN 0.849 nan 8.280 nan 0.000 0.495 240 W N 3.930 125.143 121.300 -0.146 0.000 3.227 240 W HA 0.298 4.958 4.660 0.000 0.000 0.246 240 W C 0.920 177.486 176.519 0.078 0.000 1.007 240 W CA 1.078 58.416 57.345 -0.011 0.000 1.925 240 W CB -0.162 29.250 29.460 -0.081 0.000 1.062 240 W HN 0.776 nan 8.180 nan 0.000 0.649 241 G N 1.497 110.162 108.800 -0.224 0.000 2.325 241 G HA2 0.020 3.980 3.960 0.000 0.000 0.248 241 G HA3 0.020 3.980 3.960 0.000 0.000 0.248 241 G C 0.403 174.886 174.900 -0.695 0.000 1.108 241 G CA 0.064 45.048 45.100 -0.192 0.000 0.881 241 G HN 0.675 nan 8.290 nan 0.000 0.494 242 G N -0.978 107.162 108.800 -1.099 0.000 2.588 242 G HA2 0.569 4.529 3.960 0.000 0.000 0.278 242 G HA3 0.569 4.529 3.960 0.000 0.000 0.278 242 G C -0.032 174.459 174.900 -0.683 0.000 1.307 242 G CA 0.236 44.432 45.100 -1.508 0.000 1.016 242 G HN 0.611 nan 8.290 nan 0.000 0.503 243 E N -0.643 119.246 120.200 -0.517 0.000 2.542 243 E HA 0.262 4.612 4.350 0.000 0.000 0.298 243 E C -1.095 175.412 176.600 -0.157 0.000 0.980 243 E CA -0.325 55.919 56.400 -0.260 0.000 0.792 243 E CB 0.945 30.540 29.700 -0.175 0.000 1.463 243 E HN 0.337 nan 8.360 nan 0.000 0.389 244 I N 3.830 124.324 120.570 -0.126 0.000 2.339 244 I HA 0.434 4.604 4.170 0.000 0.000 0.290 244 I C -0.078 175.985 176.117 -0.090 0.000 0.994 244 I CA -0.617 60.648 61.300 -0.058 0.000 1.191 244 I CB 1.312 39.307 38.000 -0.008 0.000 1.343 244 I HN 0.217 nan 8.210 nan 0.000 0.458 245 R N 5.036 125.489 120.500 -0.079 0.000 2.437 245 R HA 0.388 4.728 4.340 0.000 0.000 0.310 245 R C -0.659 175.602 176.300 -0.064 0.000 0.955 245 R CA -0.681 55.351 56.100 -0.113 0.000 0.851 245 R CB 2.155 32.348 30.300 -0.179 0.000 1.161 245 R HN 0.527 nan 8.270 nan 0.000 0.446 246 E N 3.089 123.251 120.200 -0.064 0.000 2.183 246 E HA 0.048 4.398 4.350 0.000 0.000 0.250 246 E C -1.055 175.527 176.600 -0.031 0.000 0.901 246 E CA -0.740 55.641 56.400 -0.032 0.000 0.741 246 E CB 1.059 30.747 29.700 -0.021 0.000 1.182 246 E HN 0.295 nan 8.360 nan 0.000 0.425 247 Q N 3.147 122.934 119.800 -0.021 0.000 2.297 247 Q HA 0.052 4.392 4.340 0.000 0.000 0.267 247 Q C -0.154 175.851 176.000 0.009 0.000 1.006 247 Q CA 0.789 56.587 55.803 -0.010 0.000 0.896 247 Q CB 0.335 29.071 28.738 -0.004 0.000 1.186 247 Q HN 0.741 nan 8.270 nan 0.000 0.392 248 N N 2.345 121.057 118.700 0.022 0.000 2.039 248 N HA 0.184 4.924 4.740 0.000 0.000 0.228 248 N C 0.828 176.376 175.510 0.065 0.000 1.369 248 N CA 0.053 53.128 53.050 0.041 0.000 0.806 248 N CB 0.615 39.129 38.487 0.044 0.000 1.190 248 N HN 0.694 nan 8.380 nan 0.000 0.506 249 G N 1.929 110.765 108.800 0.061 0.000 2.640 249 G HA2 -0.402 3.558 3.960 0.000 0.000 0.226 249 G HA3 -0.402 3.558 3.960 0.000 0.000 0.226 249 G C 0.035 175.001 174.900 0.111 0.000 1.222 249 G CA 0.521 45.660 45.100 0.065 0.000 0.729 249 G HN 0.697 nan 8.290 nan 0.000 0.516 250 H N 2.856 121.937 119.070 0.018 0.000 3.218 250 H HA 0.089 4.645 4.556 -0.000 0.000 0.259 250 H C 2.125 177.473 175.328 0.033 0.000 0.834 250 H CA 1.491 57.557 56.048 0.028 0.000 1.424 250 H CB 0.234 30.018 29.762 0.036 0.000 1.405 250 H HN 0.745 nan 8.280 nan 0.000 0.520 251 S N 4.995 120.771 115.700 0.125 0.000 2.381 251 S HA -0.193 4.277 4.470 0.000 0.000 0.230 251 S C 1.373 176.105 174.600 0.219 0.000 1.052 251 S CA 0.963 59.236 58.200 0.121 0.000 1.068 251 S CB -0.215 62.997 63.200 0.020 0.000 0.918 251 S HN 0.535 nan 8.310 nan 0.000 0.448 252 L N 2.305 123.776 121.223 0.414 0.000 2.367 252 L HA 0.343 4.683 4.340 0.000 0.000 0.275 252 L C -0.577 176.403 176.870 0.183 0.000 1.129 252 L CA -0.595 54.416 54.840 0.285 0.000 0.839 252 L CB 1.110 43.380 42.059 0.350 0.000 1.133 252 L HN 0.114 nan 8.230 nan 0.000 0.453 253 V N 3.912 123.866 119.914 0.066 0.000 2.348 253 V HA 0.212 4.332 4.120 0.000 0.000 0.270 253 V C 0.206 176.286 176.094 -0.023 0.000 1.037 253 V CA -0.513 61.801 62.300 0.023 0.000 0.872 253 V CB 0.632 32.452 31.823 -0.006 0.000 1.002 253 V HN 0.567 nan 8.190 nan 0.000 0.464 254 H N 3.495 122.520 119.070 -0.076 0.000 2.473 254 H HA 0.748 5.304 4.556 0.000 0.000 0.327 254 H C 0.005 175.185 175.328 -0.247 0.000 1.105 254 H CA -0.136 55.877 56.048 -0.058 0.000 1.280 254 H CB 2.096 31.859 29.762 0.002 0.000 1.450 254 H HN 0.747 nan 8.280 nan 0.000 0.492 255 A N 1.753 124.379 122.820 -0.323 0.000 2.572 255 A HA 0.729 5.049 4.320 0.000 0.000 0.295 255 A C -1.382 175.761 177.584 -0.735 0.000 1.072 255 A CA -0.366 51.418 52.037 -0.423 0.000 0.691 255 A CB 1.767 20.642 19.000 -0.210 0.000 1.291 255 A HN 0.735 nan 8.150 nan 0.000 0.404 256 A N 1.013 123.435 122.820 -0.663 0.000 2.442 256 A HA 0.632 4.952 4.320 0.000 0.000 0.284 256 A C -1.346 175.893 177.584 -0.575 0.000 1.058 256 A CA -0.324 51.285 52.037 -0.715 0.000 0.738 256 A CB 1.104 19.596 19.000 -0.847 0.000 1.242 256 A HN 1.394 nan 8.150 nan 0.000 0.421 257 V N 3.503 122.965 119.914 -0.753 0.000 2.417 257 V HA 0.715 4.835 4.120 0.000 0.000 0.291 257 V C 0.210 176.120 176.094 -0.306 0.000 1.024 257 V CA -0.211 61.748 62.300 -0.568 0.000 0.861 257 V CB 1.235 32.641 31.823 -0.696 0.000 0.985 257 V HN 1.326 nan 8.190 nan 0.000 0.436 258 V N 2.232 122.099 119.914 -0.078 0.000 3.165 258 V HA 0.915 5.035 4.120 0.000 0.000 0.309 258 V C -0.486 175.671 176.094 0.105 0.000 1.267 258 V CA -0.461 61.926 62.300 0.145 0.000 1.067 258 V CB 2.393 34.309 31.823 0.155 0.000 1.082 258 V HN 0.711 nan 8.190 nan 0.000 0.451 259 T N 0.066 114.741 114.554 0.201 0.000 2.841 259 T HA 0.465 4.815 4.350 0.000 0.000 0.296 259 T C -0.835 173.985 174.700 0.201 0.000 1.166 259 T CA -0.462 61.708 62.100 0.116 0.000 1.007 259 T CB 1.943 70.782 68.868 -0.049 0.000 1.253 259 T HN 1.080 nan 8.240 nan 0.000 0.511 260 E N -0.147 120.129 120.200 0.127 0.000 2.413 260 E HA 0.424 4.774 4.350 0.000 0.000 0.263 260 E C 0.478 177.086 176.600 0.014 0.000 1.015 260 E CA 0.141 56.623 56.400 0.137 0.000 0.916 260 E CB 0.285 29.928 29.700 -0.094 0.000 0.947 260 E HN 0.719 nan 8.360 nan 0.000 0.440 261 G N 2.148 110.924 108.800 -0.039 0.000 3.341 261 G HA2 0.644 4.604 3.960 0.000 0.000 0.177 261 G HA3 0.644 4.604 3.960 0.000 0.000 0.177 261 G C -1.096 173.714 174.900 -0.151 0.000 1.236 261 G CA -0.004 44.910 45.100 -0.310 0.000 0.888 261 G HN 0.695 nan 8.290 nan 0.000 0.644 262 A N -0.909 121.808 122.820 -0.172 0.000 2.350 262 A HA 0.846 5.166 4.320 0.000 0.000 0.324 262 A C 0.319 177.918 177.584 0.026 0.000 1.118 262 A CA 0.274 52.325 52.037 0.022 0.000 0.783 262 A CB 1.212 20.296 19.000 0.139 0.000 1.236 262 A HN 1.544 nan 8.150 nan 0.000 0.457 263 A N 1.036 123.893 122.820 0.063 0.000 2.251 263 A HA 0.614 4.934 4.320 0.000 0.000 0.278 263 A C 0.459 178.079 177.584 0.059 0.000 1.206 263 A CA -0.274 51.807 52.037 0.075 0.000 0.822 263 A CB -0.283 18.769 19.000 0.086 0.000 1.187 263 A HN 1.189 nan 8.150 nan 0.000 0.504 264 V N -0.202 119.754 119.914 0.069 0.000 3.096 264 V HA 0.415 4.535 4.120 0.000 0.000 0.306 264 V C 1.916 178.037 176.094 0.045 0.000 1.088 264 V CA 1.197 63.531 62.300 0.057 0.000 1.129 264 V CB 0.027 31.893 31.823 0.072 0.000 1.014 264 V HN 1.941 nan 8.190 nan 0.000 0.486 265 G N 2.585 111.404 108.800 0.031 0.000 3.718 265 G HA2 -0.379 3.581 3.960 0.000 0.000 0.224 265 G HA3 -0.379 3.581 3.960 0.000 0.000 0.224 265 G C 0.834 175.746 174.900 0.020 0.000 1.328 265 G CA 0.826 45.938 45.100 0.020 0.000 0.974 265 G HN 1.589 nan 8.290 nan 0.000 0.579 266 S N 1.727 117.446 115.700 0.032 0.000 3.566 266 S HA 0.186 4.656 4.470 0.000 0.000 0.426 266 S C 1.828 176.445 174.600 0.029 0.000 1.154 266 S CA 1.047 59.269 58.200 0.035 0.000 0.946 266 S CB 0.316 63.549 63.200 0.054 0.000 0.666 266 S HN 1.982 nan 8.310 nan 0.000 0.494 267 A N 4.505 127.334 122.820 0.015 0.000 1.972 267 A HA -0.090 4.230 4.320 0.000 0.000 0.219 267 A C 2.029 179.617 177.584 0.007 0.000 1.169 267 A CA 1.642 53.681 52.037 0.002 0.000 0.635 267 A CB -0.756 18.238 19.000 -0.010 0.000 0.810 267 A HN 1.041 nan 8.150 nan 0.000 0.446 268 E N 0.254 120.467 120.200 0.021 0.000 2.171 268 E HA -0.197 4.153 4.350 0.000 0.000 0.197 268 E C 1.962 178.621 176.600 0.099 0.000 0.997 268 E CA 1.172 57.588 56.400 0.026 0.000 0.810 268 E CB -0.287 29.452 29.700 0.065 0.000 0.738 268 E HN 0.554 nan 8.360 nan 0.000 0.467 269 A N 1.353 124.252 122.820 0.133 0.000 1.933 269 A HA -0.200 4.120 4.320 0.000 0.000 0.218 269 A C 1.974 179.636 177.584 0.131 0.000 1.175 269 A CA 1.433 53.578 52.037 0.181 0.000 0.628 269 A CB -0.570 18.484 19.000 0.090 0.000 0.814 269 A HN 0.317 nan 8.150 nan 0.000 0.444 270 N N 0.310 119.040 118.700 0.050 0.000 2.289 270 N HA -0.133 4.607 4.740 0.000 0.000 0.184 270 N C 1.898 177.405 175.510 -0.005 0.000 1.016 270 N CA 1.275 54.336 53.050 0.018 0.000 0.872 270 N CB -0.305 38.176 38.487 -0.011 0.000 0.973 270 N HN 0.517 nan 8.380 nan 0.000 0.433 271 A N 0.811 123.593 122.820 -0.063 0.000 1.855 271 A HA -0.074 4.246 4.320 0.000 0.000 0.215 271 A C 2.014 179.480 177.584 -0.196 0.000 1.191 271 A CA 0.946 52.875 52.037 -0.180 0.000 0.613 271 A CB -1.034 17.762 19.000 -0.339 0.000 0.829 271 A HN 0.187 nan 8.150 nan 0.000 0.442 272 F N 1.092 120.948 119.950 -0.157 0.000 2.120 272 F HA -0.224 4.303 4.527 0.000 0.000 0.300 272 F C 2.869 178.642 175.800 -0.045 0.000 1.095 272 F CA 1.634 59.495 58.000 -0.233 0.000 1.249 272 F CB -0.287 38.537 39.000 -0.294 0.000 0.995 272 F HN 0.155 nan 8.300 nan 0.000 0.480 273 S N -0.134 115.657 115.700 0.153 0.000 2.370 273 S HA -0.170 4.300 4.470 0.000 0.000 0.226 273 S C 2.196 176.827 174.600 0.051 0.000 1.033 273 S CA 1.375 59.615 58.200 0.066 0.000 1.011 273 S CB -0.618 62.626 63.200 0.073 0.000 0.852 273 S HN 0.147 nan 8.310 nan 0.000 0.457 274 V N 1.832 121.795 119.914 0.081 0.000 2.307 274 V HA -0.090 4.030 4.120 0.000 0.000 0.245 274 V C 2.244 178.391 176.094 0.089 0.000 1.045 274 V CA 1.437 63.799 62.300 0.103 0.000 1.024 274 V CB -0.695 31.152 31.823 0.041 0.000 0.651 274 V HN 0.384 nan 8.190 nan 0.000 0.449 275 L N 0.185 121.434 121.223 0.044 0.000 2.079 275 L HA -0.211 4.129 4.340 0.000 0.000 0.210 275 L C 2.373 179.358 176.870 0.191 0.000 1.081 275 L CA 2.165 57.050 54.840 0.075 0.000 0.752 275 L CB -0.901 41.144 42.059 -0.023 0.000 0.896 275 L HN 0.442 nan 8.230 nan 0.000 0.433 276 Q N -1.122 118.809 119.800 0.218 0.000 1.927 276 Q HA -0.273 4.067 4.340 0.000 0.000 0.210 276 Q C 2.185 178.215 176.000 0.050 0.000 1.001 276 Q CA 2.160 58.048 55.803 0.143 0.000 0.862 276 Q CB -0.316 28.394 28.738 -0.046 0.000 0.934 276 Q HN 0.627 nan 8.270 nan 0.000 0.420 277 H N -0.672 118.473 119.070 0.124 0.000 2.489 277 H HA -0.094 4.462 4.556 -0.000 0.000 0.295 277 H C 2.120 177.494 175.328 0.077 0.000 1.082 277 H CA 1.269 57.370 56.048 0.088 0.000 1.295 277 H CB -0.092 29.712 29.762 0.070 0.000 1.380 277 H HN 0.164 nan 8.280 nan 0.000 0.548 278 V N 0.766 120.787 119.914 0.179 0.000 2.323 278 V HA -0.181 3.939 4.120 0.000 0.000 0.244 278 V C 2.681 178.838 176.094 0.105 0.000 1.041 278 V CA 1.098 63.469 62.300 0.119 0.000 1.025 278 V CB -0.418 31.456 31.823 0.086 0.000 0.656 278 V HN 0.240 nan 8.190 nan 0.000 0.451 279 L N 0.066 121.356 121.223 0.111 0.000 2.217 279 L HA 0.248 4.588 4.340 0.000 0.000 0.211 279 L C 1.050 177.983 176.870 0.106 0.000 1.107 279 L CA 1.058 55.953 54.840 0.091 0.000 0.783 279 L CB -0.473 41.638 42.059 0.086 0.000 0.919 279 L HN 0.565 nan 8.230 nan 0.000 0.442 280 G N -0.299 108.578 108.800 0.128 0.000 3.363 280 G HA2 0.148 4.108 3.960 0.000 0.000 0.685 280 G HA3 0.148 4.108 3.960 0.000 0.000 0.685 280 G C -0.519 174.466 174.900 0.141 0.000 1.199 280 G CA -0.522 44.669 45.100 0.152 0.000 0.946 280 G HN 0.236 nan 8.290 nan 0.000 0.558 281 A N 1.807 124.726 122.820 0.164 0.000 3.215 281 A HA 0.919 5.239 4.320 0.000 0.000 0.320 281 A C 1.256 178.918 177.584 0.131 0.000 1.084 281 A CA 0.740 52.855 52.037 0.129 0.000 0.969 281 A CB -0.062 19.002 19.000 0.107 0.000 1.064 281 A HN 2.835 nan 8.150 nan 0.000 0.513 282 G N 2.210 111.088 108.800 0.130 0.000 3.450 282 G HA2 -0.049 3.911 3.960 0.000 0.000 0.668 282 G HA3 -0.049 3.911 3.960 0.000 0.000 0.668 282 G C -1.868 173.104 174.900 0.120 0.000 0.941 282 G CA -0.568 44.602 45.100 0.118 0.000 0.766 282 G HN 0.613 nan 8.290 nan 0.000 0.451 283 P HA -0.076 nan 4.420 nan 0.000 0.273 283 P C 1.071 178.396 177.300 0.042 0.000 1.177 283 P CA 0.357 63.501 63.100 0.073 0.000 0.765 283 P CB 0.351 32.089 31.700 0.062 0.000 0.780 284 L N 0.780 122.013 121.223 0.016 0.000 2.817 284 L HA 0.290 4.630 4.340 0.000 0.000 0.248 284 L C 0.947 177.814 176.870 -0.004 0.000 1.133 284 L CA 0.014 54.859 54.840 0.009 0.000 0.935 284 L CB -0.095 41.967 42.059 0.004 0.000 1.266 284 L HN 0.330 nan 8.230 nan 0.000 0.535 285 I N -1.931 118.631 120.570 -0.015 0.000 2.436 285 I HA 0.360 4.530 4.170 0.000 0.000 0.289 285 I C -0.044 176.060 176.117 -0.021 0.000 1.010 285 I CA -0.875 60.412 61.300 -0.021 0.000 1.098 285 I CB 1.624 39.604 38.000 -0.033 0.000 1.266 285 I HN -0.033 nan 8.210 nan 0.000 0.434 286 K N 6.504 126.895 120.400 -0.014 0.000 2.440 286 K HA -0.014 4.306 4.320 0.000 0.000 0.275 286 K C 0.255 176.844 176.600 -0.019 0.000 1.082 286 K CA 0.523 56.803 56.287 -0.012 0.000 1.135 286 K CB 0.167 32.661 32.500 -0.009 0.000 0.864 286 K HN 0.772 nan 8.250 nan 0.000 0.479 287 R N 1.200 121.690 120.500 -0.018 0.000 3.758 287 R HA -0.196 4.144 4.340 0.000 0.000 0.299 287 R C 0.752 177.023 176.300 -0.048 0.000 1.182 287 R CA 0.408 56.493 56.100 -0.025 0.000 0.809 287 R CB -2.354 27.934 30.300 -0.021 0.000 1.249 287 R HN 0.926 nan 8.270 nan 0.000 0.497 288 G N -0.316 108.449 108.800 -0.058 0.000 2.466 288 G HA2 0.085 4.045 3.960 0.000 0.000 0.279 288 G HA3 0.085 4.045 3.960 0.000 0.000 0.279 288 G C 0.737 175.535 174.900 -0.171 0.000 1.410 288 G CA 0.444 45.487 45.100 -0.095 0.000 1.065 288 G HN 0.199 nan 8.290 nan 0.000 0.547 289 S N -2.862 112.699 115.700 -0.232 0.000 2.631 289 S HA 0.216 4.686 4.470 0.000 0.000 0.246 289 S C 0.721 174.993 174.600 -0.547 0.000 1.068 289 S CA 1.088 59.068 58.200 -0.367 0.000 0.995 289 S CB 0.034 63.102 63.200 -0.219 0.000 0.944 289 S HN 1.224 nan 8.310 nan 0.000 0.529 290 S N 0.925 116.423 115.700 -0.337 0.000 3.578 290 S HA -0.109 4.361 4.470 0.000 0.000 0.449 290 S C 0.734 175.224 174.600 -0.183 0.000 0.853 290 S CA 0.436 58.486 58.200 -0.250 0.000 1.348 290 S CB -1.862 61.161 63.200 -0.294 0.000 0.907 290 S HN 0.505 nan 8.310 nan 0.000 0.627 291 V N 0.431 120.279 119.914 -0.109 0.000 2.488 291 V HA -0.089 4.031 4.120 0.000 0.000 0.246 291 V C 2.221 178.305 176.094 -0.017 0.000 1.046 291 V CA 1.873 64.137 62.300 -0.060 0.000 1.053 291 V CB -0.749 31.044 31.823 -0.049 0.000 0.679 291 V HN 0.740 nan 8.190 nan 0.000 0.458 292 T N 0.059 114.607 114.554 -0.010 0.000 3.155 292 T HA -0.034 4.316 4.350 0.000 0.000 0.264 292 T C 0.926 175.653 174.700 0.045 0.000 1.160 292 T CA 0.999 63.108 62.100 0.016 0.000 1.075 292 T CB -0.227 68.649 68.868 0.013 0.000 0.921 292 T HN 0.371 nan 8.240 nan 0.000 0.533 293 S N 1.175 116.906 115.700 0.053 0.000 2.532 293 S HA 0.264 4.734 4.470 0.000 0.000 0.318 293 S C 1.317 175.983 174.600 0.110 0.000 1.083 293 S CA -0.914 57.349 58.200 0.106 0.000 1.131 293 S CB 0.285 63.585 63.200 0.166 0.000 0.973 293 S HN 0.065 nan 8.310 nan 0.000 0.468 294 K N 3.079 123.530 120.400 0.086 0.000 2.001 294 K HA -0.130 4.190 4.320 0.000 0.000 0.214 294 K C 1.797 178.441 176.600 0.073 0.000 1.050 294 K CA 1.115 57.441 56.287 0.064 0.000 0.934 294 K CB -0.653 31.874 32.500 0.045 0.000 0.718 294 K HN 0.581 nan 8.250 nan 0.000 0.443 295 L N 0.711 121.977 121.223 0.073 0.000 1.956 295 L HA -0.242 4.098 4.340 0.000 0.000 0.216 295 L C 2.375 179.324 176.870 0.133 0.000 1.073 295 L CA 1.772 56.638 54.840 0.043 0.000 0.762 295 L CB -1.115 40.955 42.059 0.018 0.000 0.889 295 L HN 0.155 nan 8.230 nan 0.000 0.433 296 Y N 0.450 120.802 120.300 0.086 0.000 1.977 296 Y HA -0.380 4.170 4.550 0.000 0.000 0.264 296 Y C 2.784 178.791 175.900 0.178 0.000 1.167 296 Y CA 2.398 60.602 58.100 0.174 0.000 1.102 296 Y CB -0.859 37.663 38.460 0.103 0.000 0.948 296 Y HN 0.376 nan 8.280 nan 0.000 0.489 297 Q N -0.439 119.579 119.800 0.363 0.000 2.156 297 Q HA -0.232 4.108 4.340 0.000 0.000 0.211 297 Q C 2.485 178.577 176.000 0.155 0.000 0.995 297 Q CA 1.732 57.654 55.803 0.198 0.000 0.877 297 Q CB -1.262 27.530 28.738 0.091 0.000 0.920 297 Q HN 0.690 nan 8.270 nan 0.000 0.416 298 G N 0.075 108.937 108.800 0.104 0.000 2.421 298 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 298 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 298 G C 1.615 176.506 174.900 -0.014 0.000 1.171 298 G CA 1.074 46.190 45.100 0.025 0.000 0.775 298 G HN 0.299 nan 8.290 nan 0.000 0.543 299 V N 1.579 121.472 119.914 -0.035 0.000 2.490 299 V HA -0.099 4.021 4.120 0.000 0.000 0.250 299 V C 3.280 179.216 176.094 -0.263 0.000 1.061 299 V CA 1.810 63.954 62.300 -0.260 0.000 1.064 299 V CB -0.843 30.666 31.823 -0.523 0.000 0.670 299 V HN 0.485 nan 8.190 nan 0.000 0.461 300 A N 0.529 123.436 122.820 0.145 0.000 1.858 300 A HA -0.241 4.080 4.320 0.000 0.000 0.216 300 A C 2.138 179.778 177.584 0.092 0.000 1.190 300 A CA 1.872 54.094 52.037 0.308 0.000 0.617 300 A CB -0.492 18.754 19.000 0.411 0.000 0.827 300 A HN 0.567 nan 8.150 nan 0.000 0.443 301 K N -0.197 120.237 120.400 0.057 0.000 2.585 301 K HA 0.102 4.422 4.320 0.000 0.000 0.194 301 K C 1.388 177.972 176.600 -0.028 0.000 1.037 301 K CA 0.570 56.866 56.287 0.015 0.000 0.964 301 K CB -0.204 32.303 32.500 0.013 0.000 0.787 301 K HN 0.487 nan 8.250 nan 0.000 0.488 302 A N 0.210 122.988 122.820 -0.070 0.000 2.026 302 A HA 0.067 4.387 4.320 0.000 0.000 0.198 302 A C 1.103 178.609 177.584 -0.131 0.000 1.390 302 A CA 0.307 52.281 52.037 -0.105 0.000 0.915 302 A CB 0.558 19.473 19.000 -0.142 0.000 0.974 302 A HN 0.184 nan 8.150 nan 0.000 0.477 303 T N -1.650 112.798 114.554 -0.177 0.000 2.938 303 T HA 0.449 4.799 4.350 0.000 0.000 0.285 303 T C 1.316 175.928 174.700 -0.145 0.000 1.028 303 T CA 0.574 62.546 62.100 -0.213 0.000 1.005 303 T CB 1.576 70.272 68.868 -0.287 0.000 1.157 303 T HN 0.397 nan 8.240 nan 0.000 0.550 304 T N -0.518 113.885 114.554 -0.250 0.000 3.056 304 T HA 0.271 4.621 4.350 0.000 0.000 0.241 304 T C 0.656 175.321 174.700 -0.059 0.000 1.006 304 T CA -0.210 61.804 62.100 -0.143 0.000 1.115 304 T CB 0.046 68.811 68.868 -0.173 0.000 0.939 304 T HN 0.430 nan 8.240 nan 0.000 0.462 305 Q N 2.046 121.777 119.800 -0.115 0.000 2.316 305 Q HA 0.471 4.811 4.340 0.000 0.000 0.215 305 Q C -2.446 173.672 176.000 0.196 0.000 1.020 305 Q CA -2.205 53.645 55.803 0.078 0.000 0.970 305 Q CB -0.106 28.760 28.738 0.213 0.000 1.187 305 Q HN 0.264 nan 8.270 nan 0.000 0.546 306 P HA 0.094 nan 4.420 nan 0.000 0.268 306 P C -0.879 176.563 177.300 0.236 0.000 1.208 306 P CA 0.293 63.474 63.100 0.135 0.000 0.777 306 P CB 0.312 32.054 31.700 0.070 0.000 0.875 307 F N -1.070 118.890 119.950 0.015 0.000 3.194 307 F HA 0.699 5.226 4.527 -0.000 0.000 0.327 307 F C -2.245 173.488 175.800 -0.112 0.000 1.141 307 F CA -1.034 56.943 58.000 -0.038 0.000 0.862 307 F CB 1.108 40.082 39.000 -0.043 0.000 1.447 307 F HN 0.195 nan 8.300 nan 0.000 0.479 308 D N 0.622 121.036 120.400 0.024 0.000 2.937 308 D HA 0.692 5.332 4.640 0.000 0.000 0.215 308 D C -1.778 174.541 176.300 0.033 0.000 1.274 308 D CA 0.036 53.900 54.000 -0.226 0.000 0.869 308 D CB 2.242 42.931 40.800 -0.185 0.000 1.675 308 D HN 1.130 nan 8.370 nan 0.000 0.538 309 A N 1.847 124.611 122.820 -0.093 0.000 2.459 309 A HA 0.776 5.096 4.320 0.000 0.000 0.296 309 A C -0.973 176.610 177.584 -0.001 0.000 1.039 309 A CA -0.513 51.547 52.037 0.037 0.000 0.698 309 A CB 1.691 20.730 19.000 0.065 0.000 1.261 309 A HN 0.364 nan 8.150 nan 0.000 0.405 310 S N -0.176 115.580 115.700 0.094 0.000 2.697 310 S HA 0.833 5.303 4.470 0.000 0.000 0.289 310 S C -0.252 174.424 174.600 0.128 0.000 1.149 310 S CA -0.069 58.187 58.200 0.094 0.000 0.850 310 S CB 1.850 65.091 63.200 0.069 0.000 1.151 310 S HN 1.755 nan 8.310 nan 0.000 0.491 311 A N 1.296 124.160 122.820 0.074 0.000 2.269 311 A HA 0.646 4.966 4.320 0.000 0.000 0.302 311 A C -0.846 176.725 177.584 -0.021 0.000 1.266 311 A CA -0.248 51.781 52.037 -0.014 0.000 0.894 311 A CB -0.491 18.495 19.000 -0.022 0.000 1.147 311 A HN 0.580 nan 8.150 nan 0.000 0.537 312 F N 3.232 123.039 119.950 -0.239 0.000 2.396 312 F HA 0.564 5.091 4.527 -0.000 0.000 0.343 312 F C 0.070 175.709 175.800 -0.268 0.000 1.104 312 F CA -0.422 57.469 58.000 -0.181 0.000 1.161 312 F CB 1.028 39.965 39.000 -0.106 0.000 1.146 312 F HN 0.615 nan 8.300 nan 0.000 0.522 313 N N 4.548 122.700 118.700 -0.913 0.000 2.648 313 N HA 0.476 5.216 4.740 0.000 0.000 0.272 313 N C -2.330 172.804 175.510 -0.626 0.000 1.118 313 N CA -0.432 52.270 53.050 -0.581 0.000 0.973 313 N CB 1.426 39.855 38.487 -0.097 0.000 1.565 313 N HN 0.319 nan 8.380 nan 0.000 0.542 314 V N 2.541 122.091 119.914 -0.605 0.000 2.735 314 V HA 0.642 4.762 4.120 0.000 0.000 0.310 314 V C -0.765 175.066 176.094 -0.439 0.000 1.061 314 V CA -0.937 61.040 62.300 -0.538 0.000 0.913 314 V CB 2.110 33.542 31.823 -0.651 0.000 1.005 314 V HN 0.660 nan 8.190 nan 0.000 0.428 315 N N 2.688 121.150 118.700 -0.397 0.000 2.531 315 N HA 0.486 5.226 4.740 0.000 0.000 0.268 315 N C -1.318 174.091 175.510 -0.169 0.000 1.023 315 N CA -0.269 52.648 53.050 -0.222 0.000 0.896 315 N CB 1.644 40.078 38.487 -0.089 0.000 1.233 315 N HN 0.662 nan 8.380 nan 0.000 0.512 316 Y N 0.010 120.338 120.300 0.047 0.000 2.519 316 Y HA 0.125 4.675 4.550 0.000 0.000 0.324 316 Y C 2.131 178.062 175.900 0.051 0.000 1.214 316 Y CA -0.844 57.286 58.100 0.050 0.000 1.260 316 Y CB 1.167 39.648 38.460 0.035 0.000 1.311 316 Y HN 0.481 nan 8.280 nan 0.000 0.505 317 S N 0.322 116.168 115.700 0.242 0.000 2.392 317 S HA -0.313 4.157 4.470 0.000 0.000 0.225 317 S C 0.822 175.495 174.600 0.122 0.000 1.041 317 S CA 2.167 60.453 58.200 0.143 0.000 1.100 317 S CB -0.827 62.437 63.200 0.106 0.000 1.029 317 S HN 0.842 nan 8.310 nan 0.000 0.424 318 D N -0.065 120.404 120.400 0.116 0.000 2.491 318 D HA 0.591 5.231 4.640 0.000 0.000 0.228 318 D C 0.192 176.588 176.300 0.160 0.000 1.183 318 D CA 0.031 54.097 54.000 0.110 0.000 0.827 318 D CB 0.444 41.289 40.800 0.075 0.000 0.989 318 D HN 0.381 nan 8.370 nan 0.000 0.494 319 S N -2.125 113.696 115.700 0.202 0.000 2.653 319 S HA 0.626 5.096 4.470 0.000 0.000 0.264 319 S C -1.343 173.411 174.600 0.257 0.000 1.070 319 S CA -0.456 57.897 58.200 0.254 0.000 0.885 319 S CB 0.555 63.996 63.200 0.402 0.000 1.157 319 S HN 0.694 nan 8.310 nan 0.000 0.479 320 G N 0.090 109.035 108.800 0.242 0.000 2.608 320 G HA2 0.635 4.595 3.960 0.000 0.000 0.291 320 G HA3 0.635 4.595 3.960 0.000 0.000 0.291 320 G C -2.347 172.623 174.900 0.118 0.000 1.425 320 G CA -0.570 44.595 45.100 0.108 0.000 0.787 320 G HN 0.797 nan 8.290 nan 0.000 0.484 321 L N -0.111 121.120 121.223 0.013 0.000 2.401 321 L HA 0.795 5.135 4.340 0.000 0.000 0.266 321 L C -1.458 175.441 176.870 0.050 0.000 0.991 321 L CA -0.831 54.065 54.840 0.094 0.000 0.818 321 L CB 2.580 44.764 42.059 0.208 0.000 1.321 321 L HN 0.610 nan 8.230 nan 0.000 0.413 322 F N 1.241 121.184 119.950 -0.012 0.000 2.615 322 F HA 0.799 5.326 4.527 -0.000 0.000 0.312 322 F C -0.165 175.803 175.800 0.281 0.000 1.119 322 F CA 0.148 58.144 58.000 -0.007 0.000 0.979 322 F CB 2.123 40.931 39.000 -0.319 0.000 1.266 322 F HN 0.542 nan 8.300 nan 0.000 0.444 323 G N 3.106 111.604 108.800 -0.503 0.000 2.452 323 G HA2 0.382 4.342 3.960 0.000 0.000 0.224 323 G HA3 0.382 4.342 3.960 0.000 0.000 0.224 323 G C -2.032 172.730 174.900 -0.230 0.000 1.208 323 G CA -0.145 44.837 45.100 -0.196 0.000 0.946 323 G HN 1.076 nan 8.290 nan 0.000 0.481 324 F N -1.022 118.865 119.950 -0.105 0.000 2.576 324 F HA 0.848 5.375 4.527 0.000 0.000 0.313 324 F C -1.156 174.652 175.800 0.013 0.000 1.078 324 F CA -1.706 56.260 58.000 -0.057 0.000 0.921 324 F CB 1.916 40.857 39.000 -0.098 0.000 1.232 324 F HN 0.614 nan 8.300 nan 0.000 0.459 325 Y N 2.123 122.460 120.300 0.062 0.000 2.341 325 Y HA 0.615 5.165 4.550 -0.000 0.000 0.338 325 Y C -0.477 175.460 175.900 0.061 0.000 0.965 325 Y CA -0.604 57.471 58.100 -0.042 0.000 1.108 325 Y CB 1.738 40.141 38.460 -0.096 0.000 1.180 325 Y HN 0.996 nan 8.280 nan 0.000 0.458 326 T N 4.255 119.042 114.554 0.388 0.000 2.924 326 T HA 0.733 5.083 4.350 0.000 0.000 0.291 326 T C -1.006 173.806 174.700 0.187 0.000 1.045 326 T CA -0.788 61.475 62.100 0.272 0.000 1.015 326 T CB 1.888 70.856 68.868 0.166 0.000 1.103 326 T HN 0.533 nan 8.240 nan 0.000 0.496 327 I N 2.246 122.852 120.570 0.061 0.000 2.534 327 I HA 0.604 4.774 4.170 0.000 0.000 0.288 327 I C -0.233 175.885 176.117 0.001 0.000 1.077 327 I CA -0.625 60.590 61.300 -0.140 0.000 1.051 327 I CB 2.134 39.963 38.000 -0.284 0.000 1.234 327 I HN 1.076 nan 8.210 nan 0.000 0.425 328 S N 4.093 119.795 115.700 0.002 0.000 2.672 328 S HA 0.464 4.934 4.470 0.000 0.000 0.271 328 S C -1.206 173.442 174.600 0.079 0.000 1.171 328 S CA -1.104 57.154 58.200 0.097 0.000 0.817 328 S CB 1.646 64.909 63.200 0.104 0.000 1.150 328 S HN 0.564 nan 8.310 nan 0.000 0.478 329 Q N 0.176 120.049 119.800 0.120 0.000 2.421 329 Q HA 0.437 4.777 4.340 0.000 0.000 0.255 329 Q C 1.605 177.601 176.000 -0.008 0.000 1.013 329 Q CA 0.117 55.958 55.803 0.062 0.000 0.895 329 Q CB 0.702 29.485 28.738 0.074 0.000 1.271 329 Q HN 0.869 nan 8.270 nan 0.000 0.460 330 A N 2.152 124.955 122.820 -0.028 0.000 1.873 330 A HA -0.264 4.056 4.320 0.000 0.000 0.218 330 A C 2.110 179.635 177.584 -0.097 0.000 1.193 330 A CA 2.218 54.231 52.037 -0.041 0.000 0.629 330 A CB -1.051 17.935 19.000 -0.023 0.000 0.826 330 A HN 0.884 nan 8.150 nan 0.000 0.447 331 A N -1.192 121.503 122.820 -0.209 0.000 1.902 331 A HA -0.171 4.149 4.320 0.000 0.000 0.217 331 A C 1.736 179.178 177.584 -0.237 0.000 1.181 331 A CA 1.523 53.395 52.037 -0.275 0.000 0.623 331 A CB -0.817 17.927 19.000 -0.427 0.000 0.818 331 A HN 0.669 nan 8.150 nan 0.000 0.443 332 H N -0.406 118.665 119.070 0.000 0.000 2.555 332 H HA 0.439 4.995 4.556 0.000 0.000 0.283 332 H C 1.915 177.222 175.328 -0.036 0.000 1.037 332 H CA 0.371 56.407 56.048 -0.019 0.000 1.169 332 H CB -0.618 29.133 29.762 -0.018 0.000 1.375 332 H HN 0.538 nan 8.280 nan 0.000 0.582 333 A N 0.795 123.631 122.820 0.027 0.000 1.898 333 A HA -0.066 4.254 4.320 0.000 0.000 0.216 333 A C 2.737 180.324 177.584 0.005 0.000 1.181 333 A CA 1.401 53.441 52.037 0.006 0.000 0.620 333 A CB -0.964 18.025 19.000 -0.017 0.000 0.819 333 A HN 0.464 nan 8.150 nan 0.000 0.442 334 G N 0.669 109.477 108.800 0.012 0.000 2.480 334 G HA2 -0.290 3.670 3.960 0.000 0.000 0.216 334 G HA3 -0.290 3.670 3.960 0.000 0.000 0.216 334 G C 1.453 176.356 174.900 0.005 0.000 1.200 334 G CA 1.256 46.366 45.100 0.016 0.000 0.782 334 G HN 0.786 nan 8.290 nan 0.000 0.554 335 E N 0.239 120.441 120.200 0.004 0.000 2.031 335 E HA -0.112 4.238 4.350 0.000 0.000 0.193 335 E C 2.511 179.055 176.600 -0.092 0.000 0.994 335 E CA 1.419 57.799 56.400 -0.035 0.000 0.800 335 E CB -0.721 28.959 29.700 -0.032 0.000 0.752 335 E HN 0.236 nan 8.360 nan 0.000 0.447 336 V N 1.929 121.772 119.914 -0.117 0.000 2.282 336 V HA -0.286 3.834 4.120 0.000 0.000 0.249 336 V C 2.506 178.515 176.094 -0.141 0.000 1.057 336 V CA 1.940 64.111 62.300 -0.214 0.000 1.032 336 V CB -0.528 31.170 31.823 -0.208 0.000 0.645 336 V HN 0.297 nan 8.190 nan 0.000 0.447 337 I N -0.762 119.784 120.570 -0.040 0.000 2.163 337 I HA -0.229 3.941 4.170 0.000 0.000 0.240 337 I C 2.792 178.914 176.117 0.008 0.000 1.081 337 I CA 1.641 62.974 61.300 0.055 0.000 1.353 337 I CB -0.466 37.592 38.000 0.096 0.000 1.054 337 I HN 0.200 nan 8.210 nan 0.000 0.407 338 R N 0.791 121.287 120.500 -0.007 0.000 2.073 338 R HA -0.113 4.227 4.340 0.000 0.000 0.234 338 R C 2.430 178.680 176.300 -0.085 0.000 1.134 338 R CA 1.457 57.548 56.100 -0.014 0.000 0.952 338 R CB -0.503 29.797 30.300 0.000 0.000 0.850 338 R HN 0.354 nan 8.270 nan 0.000 0.433 339 A N 1.043 123.792 122.820 -0.118 0.000 2.076 339 A HA -0.130 4.190 4.320 0.000 0.000 0.220 339 A C 2.212 179.662 177.584 -0.222 0.000 1.160 339 A CA 1.738 53.685 52.037 -0.148 0.000 0.653 339 A CB -0.419 18.480 19.000 -0.168 0.000 0.801 339 A HN 0.425 nan 8.150 nan 0.000 0.455 340 A N -1.705 120.912 122.820 -0.338 0.000 2.072 340 A HA 0.154 4.474 4.320 0.000 0.000 0.216 340 A C 2.062 179.211 177.584 -0.724 0.000 1.156 340 A CA 1.243 52.901 52.037 -0.633 0.000 0.701 340 A CB -0.301 18.102 19.000 -0.994 0.000 0.816 340 A HN 0.400 nan 8.150 nan 0.000 0.458 341 M N 0.561 119.927 119.600 -0.389 0.000 2.115 341 M HA -0.059 4.421 4.480 0.000 0.000 0.261 341 M C 1.613 177.877 176.300 -0.059 0.000 1.079 341 M CA 1.164 56.399 55.300 -0.109 0.000 1.143 341 M CB -1.472 31.182 32.600 0.091 0.000 1.332 341 M HN 0.420 nan 8.290 nan 0.000 0.421 342 N N 0.371 119.037 118.700 -0.057 0.000 2.149 342 N HA -0.225 4.515 4.740 0.000 0.000 0.188 342 N C 1.668 177.147 175.510 -0.051 0.000 1.019 342 N CA 1.179 54.210 53.050 -0.031 0.000 0.857 342 N CB -0.556 37.911 38.487 -0.033 0.000 0.997 342 N HN 0.357 nan 8.380 nan 0.000 0.426 343 Q N 0.659 120.395 119.800 -0.107 0.000 2.291 343 Q HA 0.050 4.390 4.340 0.000 0.000 0.206 343 Q C 1.751 177.697 176.000 -0.091 0.000 0.976 343 Q CA 0.819 56.562 55.803 -0.101 0.000 0.875 343 Q CB -0.190 28.462 28.738 -0.143 0.000 0.927 343 Q HN 0.301 nan 8.270 nan 0.000 0.450 344 L N -0.691 120.463 121.223 -0.116 0.000 2.354 344 L HA 0.083 4.423 4.340 0.000 0.000 0.212 344 L C 1.713 178.593 176.870 0.016 0.000 1.091 344 L CA 0.979 55.766 54.840 -0.089 0.000 0.828 344 L CB 0.024 41.948 42.059 -0.224 0.000 0.973 344 L HN 0.025 nan 8.230 nan 0.000 0.461 345 K N -0.800 119.627 120.400 0.044 0.000 2.076 345 K HA 0.037 4.357 4.320 0.000 0.000 0.204 345 K C 2.075 178.699 176.600 0.040 0.000 1.051 345 K CA 1.028 57.360 56.287 0.075 0.000 0.949 345 K CB -0.246 32.300 32.500 0.077 0.000 0.726 345 K HN 0.274 nan 8.250 nan 0.000 0.443 346 A N 1.648 124.478 122.820 0.017 0.000 2.032 346 A HA -0.162 4.158 4.320 0.000 0.000 0.221 346 A C 2.271 179.861 177.584 0.011 0.000 1.165 346 A CA 1.975 54.018 52.037 0.010 0.000 0.645 346 A CB -0.525 18.474 19.000 -0.001 0.000 0.807 346 A HN 0.352 nan 8.150 nan 0.000 0.453 347 A N -0.829 121.998 122.820 0.012 0.000 2.021 347 A HA 0.423 4.743 4.320 0.000 0.000 0.216 347 A C 2.287 179.880 177.584 0.015 0.000 1.163 347 A CA 1.294 53.338 52.037 0.012 0.000 0.676 347 A CB -0.581 18.427 19.000 0.015 0.000 0.818 347 A HN 0.958 nan 8.150 nan 0.000 0.453 348 A N -0.715 122.124 122.820 0.032 0.000 2.119 348 A HA 0.023 4.343 4.320 0.000 0.000 0.216 348 A C 1.307 178.906 177.584 0.024 0.000 1.152 348 A CA 0.609 52.669 52.037 0.038 0.000 0.708 348 A CB -0.176 18.873 19.000 0.081 0.000 0.805 348 A HN 0.578 nan 8.150 nan 0.000 0.460 349 Q N -0.703 119.109 119.800 0.021 0.000 2.923 349 Q HA 0.403 4.743 4.340 0.000 0.000 0.363 349 Q C 0.681 176.685 176.000 0.007 0.000 1.159 349 Q CA -0.033 55.779 55.803 0.014 0.000 1.073 349 Q CB 0.247 28.995 28.738 0.016 0.000 1.364 349 Q HN 0.627 nan 8.270 nan 0.000 0.466 350 G N 0.679 109.480 108.800 0.002 0.000 2.200 350 G HA2 -0.337 3.623 3.960 0.000 0.000 0.267 350 G HA3 -0.337 3.623 3.960 0.000 0.000 0.267 350 G C 0.662 175.561 174.900 -0.001 0.000 0.993 350 G CA 0.227 45.326 45.100 -0.002 0.000 0.701 350 G HN 0.652 nan 8.290 nan 0.000 0.524 351 G N -0.738 108.063 108.800 0.002 0.000 3.318 351 G HA2 0.428 4.388 3.960 0.000 0.000 0.230 351 G HA3 0.428 4.388 3.960 0.000 0.000 0.230 351 G C 0.176 175.078 174.900 0.004 0.000 1.317 351 G CA 0.609 45.711 45.100 0.003 0.000 1.197 351 G HN 0.969 nan 8.290 nan 0.000 0.514 352 V N 0.192 120.106 119.914 0.001 0.000 2.487 352 V HA 0.384 4.504 4.120 0.000 0.000 0.298 352 V C 0.153 176.247 176.094 -0.001 0.000 1.028 352 V CA -0.728 61.573 62.300 0.001 0.000 0.860 352 V CB 1.707 33.527 31.823 -0.005 0.000 0.991 352 V HN 0.116 nan 8.190 nan 0.000 0.427 353 T N 2.675 117.231 114.554 0.002 0.000 2.922 353 T HA 0.197 4.547 4.350 0.000 0.000 0.285 353 T C 1.036 175.735 174.700 -0.001 0.000 1.005 353 T CA -0.191 61.909 62.100 0.001 0.000 1.061 353 T CB 1.722 70.592 68.868 0.003 0.000 1.007 353 T HN 0.842 nan 8.240 nan 0.000 0.502 354 E N 0.992 121.190 120.200 -0.003 0.000 2.268 354 E HA -0.103 4.247 4.350 0.000 0.000 0.195 354 E C 1.893 178.492 176.600 -0.002 0.000 0.995 354 E CA 1.032 57.430 56.400 -0.004 0.000 0.836 354 E CB 0.108 29.805 29.700 -0.006 0.000 0.763 354 E HN 0.738 nan 8.360 nan 0.000 0.491 355 E N -0.294 119.906 120.200 0.000 0.000 2.170 355 E HA -0.139 4.211 4.350 0.000 0.000 0.191 355 E C 0.894 177.498 176.600 0.006 0.000 0.981 355 E CA 0.922 57.323 56.400 0.002 0.000 0.830 355 E CB 0.153 29.853 29.700 0.001 0.000 0.775 355 E HN 0.221 nan 8.360 nan 0.000 0.470 356 D N 0.327 120.732 120.400 0.009 0.000 2.097 356 D HA -0.143 4.497 4.640 0.000 0.000 0.197 356 D C 2.049 178.361 176.300 0.021 0.000 0.984 356 D CA 1.060 55.070 54.000 0.017 0.000 0.826 356 D CB -0.309 40.502 40.800 0.019 0.000 0.973 356 D HN 0.093 nan 8.370 nan 0.000 0.460 357 V N 1.484 121.406 119.914 0.013 0.000 2.568 357 V HA -0.228 3.892 4.120 0.000 0.000 0.253 357 V C 2.538 178.639 176.094 0.012 0.000 1.072 357 V CA 2.149 64.456 62.300 0.012 0.000 1.084 357 V CB -1.140 30.682 31.823 -0.001 0.000 0.676 357 V HN 0.357 nan 8.190 nan 0.000 0.469 358 T N -1.815 112.743 114.554 0.006 0.000 2.896 358 T HA -0.101 4.249 4.350 0.000 0.000 0.263 358 T C 1.823 176.525 174.700 0.003 0.000 1.050 358 T CA 0.867 62.968 62.100 0.003 0.000 1.140 358 T CB -0.178 68.689 68.868 -0.001 0.000 0.877 358 T HN 0.419 nan 8.240 nan 0.000 0.457 359 K N 1.724 122.128 120.400 0.006 0.000 2.002 359 K HA 0.098 4.418 4.320 0.000 0.000 0.209 359 K C 2.867 179.467 176.600 0.000 0.000 1.048 359 K CA 1.250 57.538 56.287 0.002 0.000 0.930 359 K CB -0.595 31.910 32.500 0.007 0.000 0.714 359 K HN 0.370 nan 8.250 nan 0.000 0.438 360 A N 2.082 124.918 122.820 0.027 0.000 1.948 360 A HA -0.250 4.070 4.320 0.000 0.000 0.220 360 A C 1.885 179.481 177.584 0.021 0.000 1.177 360 A CA 1.803 53.874 52.037 0.057 0.000 0.636 360 A CB -0.442 18.631 19.000 0.122 0.000 0.815 360 A HN 0.251 nan 8.150 nan 0.000 0.449 361 K N -0.466 119.946 120.400 0.020 0.000 2.280 361 K HA -0.110 4.210 4.320 0.000 0.000 0.202 361 K C 1.450 178.040 176.600 -0.018 0.000 1.047 361 K CA 1.191 57.483 56.287 0.009 0.000 0.942 361 K CB -0.154 32.349 32.500 0.005 0.000 0.739 361 K HN 0.519 nan 8.250 nan 0.000 0.457 362 N N 0.969 119.650 118.700 -0.031 0.000 2.182 362 N HA -0.089 4.651 4.740 0.000 0.000 0.186 362 N C 1.761 177.223 175.510 -0.079 0.000 1.036 362 N CA 0.891 53.919 53.050 -0.038 0.000 0.850 362 N CB -0.238 38.233 38.487 -0.028 0.000 1.010 362 N HN 0.214 nan 8.380 nan 0.000 0.432 363 Q N 0.658 120.380 119.800 -0.131 0.000 2.096 363 Q HA -0.177 4.163 4.340 0.000 0.000 0.208 363 Q C 1.985 177.764 176.000 -0.367 0.000 0.993 363 Q CA 1.228 56.886 55.803 -0.241 0.000 0.862 363 Q CB -0.227 28.329 28.738 -0.304 0.000 0.915 363 Q HN 0.166 nan 8.270 nan 0.000 0.416 364 L N 1.316 122.295 121.223 -0.407 0.000 1.989 364 L HA -0.201 4.139 4.340 0.000 0.000 0.211 364 L C 1.855 178.722 176.870 -0.004 0.000 1.071 364 L CA 1.924 56.643 54.840 -0.202 0.000 0.749 364 L CB -0.518 41.583 42.059 0.070 0.000 0.890 364 L HN 0.064 nan 8.230 nan 0.000 0.431 365 K N -0.800 119.599 120.400 -0.000 0.000 2.103 365 K HA -0.133 4.187 4.320 0.000 0.000 0.207 365 K C 2.006 178.662 176.600 0.093 0.000 1.048 365 K CA 1.307 57.630 56.287 0.061 0.000 0.930 365 K CB -0.327 32.190 32.500 0.029 0.000 0.716 365 K HN 0.473 nan 8.250 nan 0.000 0.444 366 A N 1.089 123.920 122.820 0.019 0.000 1.825 366 A HA -0.169 4.151 4.320 0.000 0.000 0.214 366 A C 2.275 179.873 177.584 0.024 0.000 1.206 366 A CA 2.098 54.141 52.037 0.010 0.000 0.609 366 A CB -1.266 17.718 19.000 -0.027 0.000 0.851 366 A HN 0.225 nan 8.150 nan 0.000 0.445 367 T N -1.109 113.447 114.554 0.003 0.000 2.531 367 T HA -0.315 4.035 4.350 0.000 0.000 0.261 367 T C 1.706 176.448 174.700 0.071 0.000 1.141 367 T CA 2.423 64.545 62.100 0.037 0.000 1.176 367 T CB -0.740 68.167 68.868 0.064 0.000 0.863 367 T HN 0.551 nan 8.240 nan 0.000 0.424 368 Y N 1.671 121.981 120.300 0.017 0.000 2.002 368 Y HA -0.247 4.303 4.550 -0.000 0.000 0.268 368 Y C 2.267 178.175 175.900 0.015 0.000 1.177 368 Y CA 1.579 59.694 58.100 0.024 0.000 1.111 368 Y CB -0.860 37.614 38.460 0.023 0.000 0.952 368 Y HN 0.190 nan 8.280 nan 0.000 0.491 369 L N -0.445 120.739 121.223 -0.065 0.000 2.051 369 L HA -0.349 3.991 4.340 0.000 0.000 0.214 369 L C 2.599 179.374 176.870 -0.159 0.000 1.076 369 L CA 2.099 56.850 54.840 -0.148 0.000 0.758 369 L CB -0.497 41.582 42.059 0.033 0.000 0.890 369 L HN 0.467 nan 8.230 nan 0.000 0.433 370 M N -0.959 118.587 119.600 -0.091 0.000 2.098 370 M HA -0.165 4.315 4.480 0.000 0.000 0.262 370 M C 2.552 178.797 176.300 -0.093 0.000 1.072 370 M CA 1.859 57.118 55.300 -0.068 0.000 1.133 370 M CB -0.602 31.979 32.600 -0.032 0.000 1.344 370 M HN 0.367 nan 8.290 nan 0.000 0.414 371 S N 0.870 116.507 115.700 -0.104 0.000 2.461 371 S HA -0.106 4.364 4.470 0.000 0.000 0.249 371 S C 1.378 175.903 174.600 -0.125 0.000 1.012 371 S CA 1.429 59.571 58.200 -0.097 0.000 0.982 371 S CB -1.226 61.925 63.200 -0.082 0.000 0.764 371 S HN 0.493 nan 8.310 nan 0.000 0.506 372 V N -2.304 117.502 119.914 -0.180 0.000 3.271 372 V HA 0.416 4.536 4.120 0.000 0.000 0.327 372 V C 1.462 177.503 176.094 -0.089 0.000 1.389 372 V CA -0.061 62.149 62.300 -0.150 0.000 1.156 372 V CB -0.599 31.088 31.823 -0.226 0.000 1.103 372 V HN 0.354 nan 8.190 nan 0.000 0.453 373 E N 1.988 122.147 120.200 -0.069 0.000 2.076 373 E HA 0.002 4.352 4.350 0.000 0.000 0.190 373 E C 1.098 177.683 176.600 -0.026 0.000 0.979 373 E CA 1.209 57.585 56.400 -0.040 0.000 0.807 373 E CB -0.114 29.567 29.700 -0.032 0.000 0.761 373 E HN 0.796 nan 8.360 nan 0.000 0.454 374 T N -1.048 113.490 114.554 -0.026 0.000 2.884 374 T HA 0.380 4.730 4.350 0.000 0.000 0.298 374 T C 1.225 175.917 174.700 -0.013 0.000 0.998 374 T CA -0.049 62.041 62.100 -0.016 0.000 1.124 374 T CB 1.729 70.588 68.868 -0.016 0.000 0.931 374 T HN 0.080 nan 8.240 nan 0.000 0.531 375 A N 1.798 124.617 122.820 -0.002 0.000 1.940 375 A HA -0.252 4.068 4.320 0.000 0.000 0.221 375 A C 2.375 179.961 177.584 0.003 0.000 1.190 375 A CA 2.226 54.266 52.037 0.004 0.000 0.647 375 A CB -1.072 17.936 19.000 0.014 0.000 0.821 375 A HN 0.981 nan 8.150 nan 0.000 0.457 376 Q N -1.080 118.713 119.800 -0.011 0.000 2.083 376 Q HA -0.065 4.275 4.340 0.000 0.000 0.198 376 Q C 2.170 178.149 176.000 -0.034 0.000 0.969 376 Q CA 1.384 57.164 55.803 -0.038 0.000 0.838 376 Q CB -0.504 28.183 28.738 -0.086 0.000 0.900 376 Q HN 0.595 nan 8.270 nan 0.000 0.436 377 G N 1.635 110.413 108.800 -0.037 0.000 2.476 377 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 377 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 377 G C 1.351 176.235 174.900 -0.026 0.000 1.164 377 G CA 1.081 46.158 45.100 -0.038 0.000 0.768 377 G HN 0.407 nan 8.290 nan 0.000 0.560 378 L N 0.223 121.433 121.223 -0.022 0.000 1.994 378 L HA 0.104 4.444 4.340 0.000 0.000 0.208 378 L C 2.513 179.397 176.870 0.023 0.000 1.071 378 L CA 1.828 56.661 54.840 -0.012 0.000 0.745 378 L CB -0.784 41.268 42.059 -0.012 0.000 0.892 378 L HN 0.174 nan 8.230 nan 0.000 0.431 379 L N 0.145 121.397 121.223 0.048 0.000 2.191 379 L HA -0.197 4.143 4.340 0.000 0.000 0.212 379 L C 2.144 179.139 176.870 0.208 0.000 1.103 379 L CA 2.014 56.923 54.840 0.117 0.000 0.769 379 L CB -0.860 41.290 42.059 0.151 0.000 0.908 379 L HN 0.579 nan 8.230 nan 0.000 0.438 380 N N -0.861 117.938 118.700 0.164 0.000 2.251 380 N HA -0.191 4.549 4.740 0.000 0.000 0.181 380 N C 1.834 177.406 175.510 0.103 0.000 1.019 380 N CA 1.030 54.219 53.050 0.232 0.000 0.862 380 N CB -0.062 38.491 38.487 0.110 0.000 0.992 380 N HN 0.323 nan 8.380 nan 0.000 0.429 381 E N 0.751 120.984 120.200 0.056 0.000 2.058 381 E HA -0.114 4.236 4.350 0.000 0.000 0.194 381 E C 1.787 178.412 176.600 0.040 0.000 0.997 381 E CA 1.313 57.748 56.400 0.057 0.000 0.801 381 E CB -0.449 29.276 29.700 0.041 0.000 0.746 381 E HN 0.486 nan 8.360 nan 0.000 0.450 382 I N -0.068 120.512 120.570 0.017 0.000 2.036 382 I HA -0.232 3.938 4.170 0.000 0.000 0.231 382 I C 2.432 178.442 176.117 -0.179 0.000 1.044 382 I CA 1.470 62.766 61.300 -0.007 0.000 1.315 382 I CB -0.969 37.002 38.000 -0.048 0.000 1.051 382 I HN 0.311 nan 8.210 nan 0.000 0.391 383 G N -0.089 108.419 108.800 -0.486 0.000 2.485 383 G HA2 -0.252 3.708 3.960 0.000 0.000 0.221 383 G HA3 -0.252 3.708 3.960 0.000 0.000 0.221 383 G C 1.721 176.184 174.900 -0.728 0.000 1.115 383 G CA 1.166 45.635 45.100 -1.053 0.000 0.751 383 G HN 0.389 nan 8.290 nan 0.000 0.567 384 S N -0.074 115.418 115.700 -0.348 0.000 2.356 384 S HA -0.109 4.361 4.470 0.000 0.000 0.223 384 S C 2.106 176.673 174.600 -0.054 0.000 1.032 384 S CA 1.515 59.671 58.200 -0.074 0.000 1.005 384 S CB -0.182 63.043 63.200 0.041 0.000 0.867 384 S HN 0.728 nan 8.310 nan 0.000 0.449 385 E N 1.324 121.491 120.200 -0.054 0.000 2.028 385 E HA -0.028 4.322 4.350 0.000 0.000 0.190 385 E C 2.074 178.652 176.600 -0.037 0.000 0.984 385 E CA 0.801 57.188 56.400 -0.022 0.000 0.800 385 E CB -0.346 29.351 29.700 -0.004 0.000 0.758 385 E HN 0.412 nan 8.360 nan 0.000 0.448 386 A N 0.698 123.476 122.820 -0.069 0.000 2.204 386 A HA -0.168 4.152 4.320 0.000 0.000 0.220 386 A C 1.971 179.514 177.584 -0.069 0.000 1.165 386 A CA 1.269 53.265 52.037 -0.068 0.000 0.671 386 A CB -0.428 18.506 19.000 -0.111 0.000 0.792 386 A HN 0.412 nan 8.150 nan 0.000 0.473 387 L N -1.810 119.367 121.223 -0.077 0.000 2.388 387 L HA 0.286 4.626 4.340 0.000 0.000 0.209 387 L C 2.010 178.886 176.870 0.011 0.000 1.061 387 L CA 0.979 55.803 54.840 -0.025 0.000 0.834 387 L CB -0.161 41.898 42.059 -0.001 0.000 1.029 387 L HN 0.293 nan 8.230 nan 0.000 0.473 388 L N -0.678 120.554 121.223 0.015 0.000 2.179 388 L HA 0.018 4.358 4.340 0.000 0.000 0.208 388 L C 0.965 177.850 176.870 0.025 0.000 1.096 388 L CA 1.291 56.150 54.840 0.032 0.000 0.779 388 L CB -0.273 41.810 42.059 0.039 0.000 0.922 388 L HN 0.536 nan 8.230 nan 0.000 0.443 389 S N -2.205 113.503 115.700 0.014 0.000 3.041 389 S HA 0.238 4.708 4.470 0.000 0.000 0.250 389 S C 1.022 175.629 174.600 0.012 0.000 0.898 389 S CA 0.051 58.259 58.200 0.014 0.000 1.100 389 S CB 0.395 63.602 63.200 0.011 0.000 1.149 389 S HN 0.354 nan 8.310 nan 0.000 0.540 390 G N 2.120 110.925 108.800 0.009 0.000 2.453 390 G HA2 -0.315 3.645 3.960 0.000 0.000 0.313 390 G HA3 -0.315 3.645 3.960 0.000 0.000 0.313 390 G C 0.441 175.353 174.900 0.020 0.000 0.948 390 G CA 1.291 46.398 45.100 0.011 0.000 0.846 390 G HN 1.206 nan 8.290 nan 0.000 0.512 391 T N -4.747 109.822 114.554 0.025 0.000 2.735 391 T HA 0.705 5.055 4.350 0.000 0.000 0.262 391 T C -0.391 174.367 174.700 0.096 0.000 0.955 391 T CA -0.178 61.947 62.100 0.041 0.000 1.022 391 T CB 2.339 71.217 68.868 0.018 0.000 1.455 391 T HN 0.705 nan 8.240 nan 0.000 0.583 392 H N 0.139 119.198 119.070 -0.017 0.000 3.225 392 H HA 0.237 4.793 4.556 0.000 0.000 0.338 392 H C -1.161 174.165 175.328 -0.004 0.000 1.433 392 H CA -0.316 55.724 56.048 -0.013 0.000 1.648 392 H CB 0.702 30.452 29.762 -0.019 0.000 2.064 392 H HN 0.715 nan 8.280 nan 0.000 0.587 393 T N 2.518 116.824 114.554 -0.413 0.000 2.940 393 T HA 0.321 4.671 4.350 0.000 0.000 0.309 393 T C 0.600 175.007 174.700 -0.488 0.000 1.056 393 T CA 0.554 62.462 62.100 -0.320 0.000 1.137 393 T CB 0.507 69.246 68.868 -0.214 0.000 0.976 393 T HN 0.606 nan 8.240 nan 0.000 0.547 394 A N 5.319 128.024 122.820 -0.193 0.000 2.310 394 A HA 0.524 4.844 4.320 0.000 0.000 0.299 394 A C -0.915 176.652 177.584 -0.027 0.000 1.147 394 A CA -1.688 50.318 52.037 -0.052 0.000 0.818 394 A CB 0.323 19.345 19.000 0.036 0.000 1.096 394 A HN 0.583 nan 8.150 nan 0.000 0.495 395 P HA -0.194 nan 4.420 nan 0.000 0.223 395 P C 1.349 178.673 177.300 0.040 0.000 1.140 395 P CA 1.806 64.981 63.100 0.125 0.000 0.783 395 P CB 0.265 32.100 31.700 0.225 0.000 0.759 396 S N -0.467 115.244 115.700 0.019 0.000 2.348 396 S HA -0.071 4.399 4.470 0.000 0.000 0.219 396 S C 1.937 176.519 174.600 -0.030 0.000 1.033 396 S CA 1.171 59.372 58.200 0.002 0.000 0.974 396 S CB -0.942 62.264 63.200 0.009 0.000 0.868 396 S HN -0.059 nan 8.310 nan 0.000 0.459 397 V N 1.869 121.756 119.914 -0.045 0.000 2.295 397 V HA -0.098 4.022 4.120 0.000 0.000 0.246 397 V C 2.519 178.556 176.094 -0.093 0.000 1.049 397 V CA 1.762 64.025 62.300 -0.062 0.000 1.024 397 V CB -1.127 30.656 31.823 -0.067 0.000 0.648 397 V HN 0.502 nan 8.190 nan 0.000 0.447 398 V N 0.648 120.478 119.914 -0.140 0.000 2.324 398 V HA -0.306 3.814 4.120 0.000 0.000 0.250 398 V C 2.627 178.605 176.094 -0.194 0.000 1.060 398 V CA 2.489 64.656 62.300 -0.223 0.000 1.042 398 V CB -0.727 30.843 31.823 -0.423 0.000 0.650 398 V HN 0.522 nan 8.190 nan 0.000 0.450 399 A N -1.021 121.714 122.820 -0.142 0.000 1.940 399 A HA -0.294 4.026 4.320 0.000 0.000 0.219 399 A C 2.044 179.589 177.584 -0.065 0.000 1.176 399 A CA 2.123 54.107 52.037 -0.088 0.000 0.631 399 A CB -0.498 18.478 19.000 -0.039 0.000 0.814 399 A HN 0.748 nan 8.150 nan 0.000 0.446 400 Q N -0.369 119.395 119.800 -0.060 0.000 1.990 400 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 400 Q C 1.847 177.817 176.000 -0.050 0.000 0.980 400 Q CA 1.329 57.105 55.803 -0.046 0.000 0.832 400 Q CB -0.258 28.456 28.738 -0.040 0.000 0.897 400 Q HN 0.395 nan 8.270 nan 0.000 0.427 401 K N 0.750 121.112 120.400 -0.062 0.000 2.228 401 K HA -0.163 4.157 4.320 0.000 0.000 0.205 401 K C 1.898 178.466 176.600 -0.053 0.000 1.045 401 K CA 1.174 57.426 56.287 -0.058 0.000 0.931 401 K CB -0.441 32.016 32.500 -0.072 0.000 0.727 401 K HN 0.351 nan 8.250 nan 0.000 0.458 402 I N 1.574 122.109 120.570 -0.059 0.000 2.130 402 I HA -0.257 3.913 4.170 0.000 0.000 0.234 402 I C 1.549 177.650 176.117 -0.027 0.000 1.067 402 I CA 1.525 62.801 61.300 -0.040 0.000 1.339 402 I CB -0.653 37.321 38.000 -0.043 0.000 1.073 402 I HN 0.102 nan 8.210 nan 0.000 0.405 403 D N 0.638 121.022 120.400 -0.026 0.000 2.403 403 D HA -0.153 4.487 4.640 0.000 0.000 0.227 403 D C 1.825 178.111 176.300 -0.023 0.000 0.995 403 D CA 1.024 55.012 54.000 -0.020 0.000 0.928 403 D CB -0.572 40.218 40.800 -0.018 0.000 0.887 403 D HN 0.364 nan 8.370 nan 0.000 0.529 404 S N -0.488 115.195 115.700 -0.027 0.000 2.561 404 S HA 0.030 4.500 4.470 0.000 0.000 0.225 404 S C 0.812 175.394 174.600 -0.031 0.000 0.977 404 S CA -0.480 57.703 58.200 -0.028 0.000 0.926 404 S CB -0.411 62.771 63.200 -0.030 0.000 0.769 404 S HN 0.083 nan 8.310 nan 0.000 0.533 405 V N 3.731 123.626 119.914 -0.032 0.000 2.572 405 V HA 0.329 4.449 4.120 0.000 0.000 0.291 405 V C 1.007 177.079 176.094 -0.036 0.000 1.039 405 V CA 0.093 62.370 62.300 -0.039 0.000 1.055 405 V CB 0.534 32.334 31.823 -0.037 0.000 0.969 405 V HN 0.670 nan 8.190 nan 0.000 0.482 406 T N 1.131 115.658 114.554 -0.044 0.000 2.912 406 T HA 0.261 4.611 4.350 0.000 0.000 0.280 406 T C 1.374 176.049 174.700 -0.042 0.000 0.989 406 T CA 0.152 62.230 62.100 -0.038 0.000 0.995 406 T CB 1.572 70.418 68.868 -0.037 0.000 1.077 406 T HN 0.558 nan 8.240 nan 0.000 0.531 407 S N 0.623 116.303 115.700 -0.033 0.000 2.387 407 S HA -0.150 4.320 4.470 0.000 0.000 0.230 407 S C 2.248 176.822 174.600 -0.043 0.000 1.035 407 S CA 1.683 59.864 58.200 -0.032 0.000 1.014 407 S CB -1.244 61.942 63.200 -0.022 0.000 0.836 407 S HN 0.942 nan 8.310 nan 0.000 0.466 408 A N 1.920 124.714 122.820 -0.044 0.000 1.835 408 A HA -0.127 4.193 4.320 0.000 0.000 0.215 408 A C 1.907 179.445 177.584 -0.077 0.000 1.199 408 A CA 1.847 53.853 52.037 -0.052 0.000 0.615 408 A CB -1.309 17.664 19.000 -0.044 0.000 0.838 408 A HN 0.611 nan 8.150 nan 0.000 0.444 409 D N -0.200 120.148 120.400 -0.087 0.000 2.242 409 D HA -0.206 4.434 4.640 0.000 0.000 0.190 409 D C 2.051 178.241 176.300 -0.184 0.000 1.012 409 D CA 1.972 55.895 54.000 -0.128 0.000 0.875 409 D CB -0.737 39.993 40.800 -0.117 0.000 0.922 409 D HN 0.227 nan 8.370 nan 0.000 0.448 410 V N 1.033 120.857 119.914 -0.150 0.000 2.220 410 V HA -0.234 3.886 4.120 0.000 0.000 0.246 410 V C 2.754 178.756 176.094 -0.153 0.000 1.049 410 V CA 1.469 63.671 62.300 -0.163 0.000 1.003 410 V CB -0.640 31.130 31.823 -0.089 0.000 0.634 410 V HN 0.063 nan 8.190 nan 0.000 0.444 411 V N 0.736 120.593 119.914 -0.094 0.000 2.688 411 V HA -0.225 3.895 4.120 0.000 0.000 0.256 411 V C 2.257 178.303 176.094 -0.080 0.000 1.084 411 V CA 1.736 63.997 62.300 -0.065 0.000 1.103 411 V CB -1.022 30.778 31.823 -0.038 0.000 0.688 411 V HN 0.556 nan 8.190 nan 0.000 0.480 412 N N 0.977 119.606 118.700 -0.118 0.000 2.062 412 N HA -0.120 4.620 4.740 0.000 0.000 0.191 412 N C 2.071 177.477 175.510 -0.173 0.000 1.042 412 N CA 1.805 54.781 53.050 -0.123 0.000 0.845 412 N CB -0.579 37.826 38.487 -0.136 0.000 1.024 412 N HN 0.457 nan 8.380 nan 0.000 0.424 413 A N 1.422 124.027 122.820 -0.358 0.000 1.903 413 A HA -0.160 4.160 4.320 0.000 0.000 0.219 413 A C 2.406 179.855 177.584 -0.224 0.000 1.191 413 A CA 2.559 54.217 52.037 -0.631 0.000 0.638 413 A CB -1.117 17.083 19.000 -1.335 0.000 0.823 413 A HN 0.374 nan 8.150 nan 0.000 0.451 414 A N -0.638 122.097 122.820 -0.141 0.000 1.927 414 A HA -0.254 4.066 4.320 0.000 0.000 0.220 414 A C 2.153 179.822 177.584 0.141 0.000 1.185 414 A CA 2.129 54.188 52.037 0.036 0.000 0.639 414 A CB -0.462 18.544 19.000 0.010 0.000 0.820 414 A HN 0.600 nan 8.150 nan 0.000 0.451 415 K N -0.810 119.632 120.400 0.070 0.000 2.031 415 K HA -0.089 4.231 4.320 0.000 0.000 0.205 415 K C 2.166 178.840 176.600 0.123 0.000 1.049 415 K CA 1.273 57.615 56.287 0.092 0.000 0.939 415 K CB -0.187 32.334 32.500 0.034 0.000 0.717 415 K HN 0.477 nan 8.250 nan 0.000 0.438 416 K N 0.481 120.938 120.400 0.094 0.000 2.293 416 K HA -0.212 4.108 4.320 0.000 0.000 0.204 416 K C 1.815 178.523 176.600 0.179 0.000 1.045 416 K CA 1.230 57.585 56.287 0.113 0.000 0.933 416 K CB -0.099 32.477 32.500 0.127 0.000 0.736 416 K HN 0.086 nan 8.250 nan 0.000 0.463 417 F N 0.156 120.191 119.950 0.142 0.000 2.123 417 F HA -0.104 4.423 4.527 0.000 0.000 0.289 417 F C 1.674 177.558 175.800 0.141 0.000 1.099 417 F CA 0.944 59.065 58.000 0.203 0.000 1.234 417 F CB -0.185 39.013 39.000 0.330 0.000 1.034 417 F HN -0.215 nan 8.300 nan 0.000 0.479 418 V N 0.785 120.908 119.914 0.348 0.000 2.688 418 V HA -0.261 3.859 4.120 0.000 0.000 0.256 418 V C 2.359 178.461 176.094 0.014 0.000 1.084 418 V CA 1.767 64.183 62.300 0.193 0.000 1.103 418 V CB -1.595 30.365 31.823 0.229 0.000 0.688 418 V HN 0.575 nan 8.190 nan 0.000 0.480 419 S N 0.745 116.447 115.700 0.002 0.000 2.339 419 S HA 0.177 4.647 4.470 0.000 0.000 0.213 419 S C 1.546 176.093 174.600 -0.089 0.000 1.033 419 S CA 0.435 58.617 58.200 -0.030 0.000 0.950 419 S CB -1.015 62.180 63.200 -0.008 0.000 0.893 419 S HN 0.621 nan 8.310 nan 0.000 0.492 420 G N 2.006 110.739 108.800 -0.111 0.000 2.670 420 G HA2 0.159 4.119 3.960 0.000 0.000 0.233 420 G HA3 0.159 4.119 3.960 0.000 0.000 0.233 420 G C -0.382 174.388 174.900 -0.217 0.000 1.251 420 G CA -0.349 44.649 45.100 -0.170 0.000 0.849 420 G HN 0.630 nan 8.290 nan 0.000 0.588 421 K N 0.511 120.769 120.400 -0.237 0.000 2.350 421 K HA 0.223 4.543 4.320 0.000 0.000 0.279 421 K C 0.260 176.770 176.600 -0.151 0.000 1.027 421 K CA -0.028 56.149 56.287 -0.182 0.000 0.969 421 K CB 0.351 32.758 32.500 -0.154 0.000 0.954 421 K HN 0.436 nan 8.250 nan 0.000 0.474 422 K N 1.229 121.557 120.400 -0.121 0.000 2.168 422 K HA 0.374 4.694 4.320 0.000 0.000 0.239 422 K C -0.828 175.731 176.600 -0.068 0.000 0.999 422 K CA -0.837 55.389 56.287 -0.103 0.000 0.900 422 K CB 1.895 34.275 32.500 -0.200 0.000 1.111 422 K HN 0.426 nan 8.250 nan 0.000 0.452 423 S N 0.697 116.338 115.700 -0.098 0.000 2.599 423 S HA 0.622 5.092 4.470 0.000 0.000 0.294 423 S C -1.176 173.307 174.600 -0.195 0.000 1.094 423 S CA -0.896 57.188 58.200 -0.194 0.000 0.931 423 S CB 1.354 64.411 63.200 -0.239 0.000 1.093 423 S HN 0.583 nan 8.310 nan 0.000 0.488 424 M N 1.972 121.441 119.600 -0.220 0.000 2.365 424 M HA 0.675 5.155 4.480 0.000 0.000 0.287 424 M C -2.204 173.965 176.300 -0.218 0.000 1.154 424 M CA -0.518 54.648 55.300 -0.225 0.000 0.941 424 M CB 1.815 34.297 32.600 -0.196 0.000 1.704 424 M HN 0.826 nan 8.290 nan 0.000 0.479 425 A N 2.975 125.647 122.820 -0.247 0.000 2.393 425 A HA 1.015 5.335 4.320 0.000 0.000 0.306 425 A C -1.464 175.967 177.584 -0.254 0.000 1.050 425 A CA -0.207 51.699 52.037 -0.218 0.000 0.724 425 A CB 1.654 20.537 19.000 -0.195 0.000 1.248 425 A HN 1.130 nan 8.150 nan 0.000 0.424 426 A N 0.916 123.616 122.820 -0.200 0.000 2.593 426 A HA 0.996 5.316 4.320 0.000 0.000 0.290 426 A C -0.423 177.081 177.584 -0.133 0.000 1.126 426 A CA 0.026 51.952 52.037 -0.186 0.000 0.695 426 A CB 1.350 20.237 19.000 -0.188 0.000 1.290 426 A HN 2.488 nan 8.150 nan 0.000 0.414 427 S N -0.905 114.733 115.700 -0.104 0.000 2.556 427 S HA 0.856 5.326 4.470 0.000 0.000 0.280 427 S C -0.211 174.350 174.600 -0.065 0.000 1.141 427 S CA 0.391 58.541 58.200 -0.085 0.000 0.883 427 S CB 0.828 63.966 63.200 -0.104 0.000 1.103 427 S HN 2.929 nan 8.310 nan 0.000 0.453 428 G N 1.288 110.064 108.800 -0.040 0.000 2.298 428 G HA2 0.137 4.097 3.960 0.000 0.000 0.309 428 G HA3 0.137 4.097 3.960 0.000 0.000 0.309 428 G C -1.638 173.274 174.900 0.021 0.000 1.279 428 G CA -0.274 44.832 45.100 0.010 0.000 1.042 428 G HN 0.958 nan 8.290 nan 0.000 0.480 429 D N 1.342 121.768 120.400 0.043 0.000 2.455 429 D HA 0.194 4.834 4.640 0.000 0.000 0.234 429 D C 1.731 178.028 176.300 -0.006 0.000 1.224 429 D CA -0.223 53.790 54.000 0.021 0.000 0.999 429 D CB -0.138 40.678 40.800 0.027 0.000 1.072 429 D HN 0.384 nan 8.370 nan 0.000 0.514 430 L N 2.718 123.924 121.223 -0.029 0.000 2.749 430 L HA 0.013 4.353 4.340 0.000 0.000 0.245 430 L C 2.398 179.238 176.870 -0.050 0.000 1.156 430 L CA 0.073 54.875 54.840 -0.063 0.000 0.890 430 L CB -0.432 41.560 42.059 -0.112 0.000 1.036 430 L HN 0.384 nan 8.230 nan 0.000 0.441 431 G N 0.245 109.033 108.800 -0.021 0.000 2.556 431 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 431 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 431 G C 1.348 176.249 174.900 0.001 0.000 1.156 431 G CA 1.135 46.233 45.100 -0.004 0.000 0.766 431 G HN 0.470 nan 8.290 nan 0.000 0.583 432 S N 0.285 115.977 115.700 -0.013 0.000 2.561 432 S HA 0.280 4.750 4.470 0.000 0.000 0.245 432 S C 0.132 174.726 174.600 -0.010 0.000 1.001 432 S CA -0.306 57.892 58.200 -0.004 0.000 1.002 432 S CB 0.718 63.908 63.200 -0.016 0.000 0.805 432 S HN 0.271 nan 8.310 nan 0.000 0.458 433 T N 5.357 119.888 114.554 -0.039 0.000 2.799 433 T HA 0.382 4.732 4.350 0.000 0.000 0.286 433 T C -2.355 172.295 174.700 -0.084 0.000 0.973 433 T CA -1.289 60.767 62.100 -0.074 0.000 1.035 433 T CB 1.243 70.033 68.868 -0.129 0.000 0.932 433 T HN 0.130 nan 8.240 nan 0.000 0.469 434 P HA 0.398 nan 4.420 nan 0.000 0.281 434 P C -0.886 176.403 177.300 -0.017 0.000 1.249 434 P CA -0.630 62.505 63.100 0.057 0.000 0.810 434 P CB 0.673 32.419 31.700 0.078 0.000 1.008 435 F N 0.696 120.635 119.950 -0.018 0.000 2.371 435 F HA 0.122 4.649 4.527 -0.000 0.000 0.329 435 F C 2.022 177.802 175.800 -0.033 0.000 1.107 435 F CA -0.481 57.500 58.000 -0.032 0.000 1.137 435 F CB -0.101 38.881 39.000 -0.030 0.000 1.214 435 F HN 0.135 nan 8.300 nan 0.000 0.536 436 L N 1.582 122.870 121.223 0.108 0.000 2.064 436 L HA -0.240 4.100 4.340 0.000 0.000 0.216 436 L C 1.720 178.622 176.870 0.054 0.000 1.077 436 L CA 1.816 56.677 54.840 0.035 0.000 0.766 436 L CB -0.839 41.203 42.059 -0.028 0.000 0.890 436 L HN 0.666 nan 8.230 nan 0.000 0.435 437 D N -0.936 119.508 120.400 0.073 0.000 3.032 437 D HA -0.056 4.584 4.640 0.000 0.000 0.241 437 D C 0.346 176.675 176.300 0.050 0.000 1.196 437 D CA 0.226 54.249 54.000 0.039 0.000 0.927 437 D CB -0.092 40.713 40.800 0.009 0.000 1.129 437 D HN 0.599 nan 8.370 nan 0.000 0.458 438 E N -0.362 119.881 120.200 0.071 0.000 2.614 438 E HA 0.155 4.505 4.350 0.000 0.000 0.192 438 E C 0.370 177.012 176.600 0.070 0.000 0.930 438 E CA -0.189 56.253 56.400 0.070 0.000 1.346 438 E CB 0.802 30.566 29.700 0.108 0.000 1.252 438 E HN 0.240 nan 8.360 nan 0.000 0.647 439 L N 0.000 121.268 121.223 0.075 0.000 2.949 439 L HA 0.000 4.340 4.340 0.000 0.000 0.249 439 L CA 0.000 54.895 54.840 0.093 0.000 0.813 439 L CB 0.000 42.137 42.059 0.130 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502