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 1rzv_1_B DATA FIRST_RESID 2 DATA SEQUENCE NVLSVSSEIY PLIKTGGLAD VVGALPIALE AHGVRTRTLI PGYPAVKAAV DATA SEQUENCE TDPVKCFEFT DLLGEKADLL EVQHERLDLL ILDAPAYYER SGGPYLGQTG DATA SEQUENCE KDYPDNWKRF AALSLAAARI GAGVLPGWRP DXVHAHDWQA AXTPVYXRYA DATA SEQUENCE ETPEIPSLLT IHNIAFQGQF GANIFSKLAL PAHAFGXEGI EYYNDVSFLK DATA SEQUENCE GGLQTATALS TVSPSYAEEI LTAEFGXGLE GVIGSRAHVL HGIVNGIDAD DATA SEQUENCE VWNPATDHLI HDNYSAANLK NRALNKKAVA EHFRIDDDGS PLFCVISRLT DATA SEQUENCE WQKGIDLXAE AVDEIVSLGG RLVVLGAGDV ALEGALLAAA SRHHGRVGVA DATA SEQUENCE IGYNEPLSHL XQAGCDAIII PSRFEPCGLT QLYALRYGCI PVVARTGGLA DATA SEQUENCE DTVIDANHAA LASKAATGVQ FSPVTLDGLK QAIRRTVRYY HDPKLWTQXQ DATA SEQUENCE KLGXKSDVSW EKSAGLYAAL YSQLIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.594 175.510 0.140 0.000 1.280 2 N CA 0.000 53.182 53.050 0.220 0.000 0.885 2 N CB 0.000 38.623 38.487 0.227 0.000 1.341 3 V N 2.298 122.354 119.914 0.238 0.000 2.531 3 V HA 0.411 4.532 4.120 0.000 0.000 0.301 3 V C -0.268 175.987 176.094 0.267 0.000 1.034 3 V CA -0.743 61.622 62.300 0.107 0.000 0.865 3 V CB 1.985 33.771 31.823 -0.061 0.000 0.995 3 V HN 0.524 nan 8.190 nan 0.000 0.424 4 L N 4.856 126.215 121.223 0.226 0.000 2.260 4 L HA 0.610 4.950 4.340 0.000 0.000 0.289 4 L C 0.294 177.255 176.870 0.151 0.000 1.057 4 L CA 0.879 55.893 54.840 0.291 0.000 0.811 4 L CB 1.333 43.539 42.059 0.244 0.000 1.184 4 L HN 0.694 nan 8.230 nan 0.000 0.429 5 S N 4.062 119.843 115.700 0.135 0.000 2.565 5 S HA 0.836 5.306 4.470 0.000 0.000 0.290 5 S C -0.836 173.823 174.600 0.097 0.000 1.150 5 S CA -0.578 57.689 58.200 0.112 0.000 1.058 5 S CB 1.107 64.366 63.200 0.098 0.000 1.032 5 S HN 0.489 nan 8.310 nan 0.000 0.510 6 V N 3.088 123.067 119.914 0.108 0.000 2.577 6 V HA 0.836 4.956 4.120 0.000 0.000 0.303 6 V C -0.284 175.874 176.094 0.106 0.000 1.042 6 V CA -0.608 61.743 62.300 0.084 0.000 0.872 6 V CB 1.359 33.223 31.823 0.070 0.000 0.998 6 V HN 0.872 nan 8.190 nan 0.000 0.423 7 S N 2.035 117.765 115.700 0.050 0.000 2.552 7 S HA 0.402 4.872 4.470 0.000 0.000 0.272 7 S C 0.627 175.230 174.600 0.005 0.000 1.150 7 S CA 0.197 58.409 58.200 0.020 0.000 0.849 7 S CB 2.098 65.279 63.200 -0.033 0.000 1.113 7 S HN 1.179 nan 8.310 nan 0.000 0.458 8 S N 1.375 117.076 115.700 0.002 0.000 2.593 8 S HA 0.288 4.758 4.470 0.000 0.000 0.217 8 S C 0.245 174.980 174.600 0.225 0.000 0.966 8 S CA 0.338 58.621 58.200 0.139 0.000 0.914 8 S CB -0.655 62.589 63.200 0.073 0.000 0.776 8 S HN 0.845 nan 8.310 nan 0.000 0.523 9 E N -0.284 119.974 120.200 0.095 0.000 2.407 9 E HA 0.726 5.076 4.350 0.000 0.000 0.279 9 E C -1.479 175.118 176.600 -0.005 0.000 1.012 9 E CA -1.156 55.289 56.400 0.075 0.000 0.800 9 E CB 1.389 31.128 29.700 0.066 0.000 1.276 9 E HN 0.224 nan 8.360 nan 0.000 0.452 10 I N 1.570 122.141 120.570 0.001 0.000 2.731 10 I HA 0.279 4.449 4.170 0.000 0.000 0.289 10 I C -1.919 174.210 176.117 0.020 0.000 1.399 10 I CA -0.897 60.391 61.300 -0.020 0.000 1.048 10 I CB 1.708 39.677 38.000 -0.051 0.000 1.345 10 I HN 0.782 nan 8.210 nan 0.000 0.425 11 Y N 9.438 129.703 120.300 -0.059 0.000 2.359 11 Y HA 0.467 5.017 4.550 0.000 0.000 0.330 11 Y C -1.962 173.932 175.900 -0.011 0.000 1.143 11 Y CA -1.221 56.863 58.100 -0.026 0.000 1.318 11 Y CB 1.167 39.612 38.460 -0.025 0.000 1.234 11 Y HN 0.385 nan 8.280 nan 0.000 0.522 12 P HA 0.057 nan 4.420 nan 0.000 0.255 12 P C 1.165 178.253 177.300 -0.354 0.000 1.248 12 P CA 0.626 63.073 63.100 -1.089 0.000 0.807 12 P CB 0.338 31.422 31.700 -1.028 0.000 1.150 13 L N -0.889 120.228 121.223 -0.177 0.000 1.943 13 L HA -0.064 4.276 4.340 0.000 0.000 0.215 13 L C 1.070 177.899 176.870 -0.068 0.000 1.074 13 L CA 1.379 56.156 54.840 -0.105 0.000 0.759 13 L CB -0.431 41.571 42.059 -0.096 0.000 0.888 13 L HN 0.040 nan 8.230 nan 0.000 0.433 14 I N -0.785 119.763 120.570 -0.038 0.000 2.656 14 I HA 0.358 4.528 4.170 0.000 0.000 0.292 14 I C -0.687 175.420 176.117 -0.016 0.000 1.144 14 I CA -0.404 60.866 61.300 -0.050 0.000 1.038 14 I CB 1.719 39.664 38.000 -0.092 0.000 1.244 14 I HN 0.010 nan 8.210 nan 0.000 0.420 15 K N 3.850 124.244 120.400 -0.010 0.000 2.523 15 K HA 0.598 4.919 4.320 0.000 0.000 0.257 15 K C -0.708 175.902 176.600 0.018 0.000 0.932 15 K CA 0.075 56.384 56.287 0.037 0.000 0.812 15 K CB 1.928 34.505 32.500 0.128 0.000 1.326 15 K HN 0.697 nan 8.250 nan 0.000 0.433 16 T N -1.089 113.497 114.554 0.054 0.000 3.009 16 T HA 0.414 4.765 4.350 0.000 0.000 0.267 16 T C 0.524 175.293 174.700 0.115 0.000 0.942 16 T CA 0.274 62.422 62.100 0.080 0.000 0.883 16 T CB 0.712 69.665 68.868 0.142 0.000 1.192 16 T HN 0.696 nan 8.240 nan 0.000 0.524 17 G N -0.331 108.534 108.800 0.109 0.000 2.428 17 G HA2 0.469 4.429 3.960 0.000 0.000 0.304 17 G HA3 0.469 4.429 3.960 0.000 0.000 0.304 17 G C 0.697 175.643 174.900 0.077 0.000 1.303 17 G CA -0.037 45.131 45.100 0.113 0.000 0.825 17 G HN 0.243 nan 8.290 nan 0.000 0.484 18 G N -0.314 108.534 108.800 0.079 0.000 2.475 18 G HA2 -0.086 3.874 3.960 0.000 0.000 0.220 18 G HA3 -0.086 3.874 3.960 0.000 0.000 0.220 18 G C 1.867 176.767 174.900 0.000 0.000 1.125 18 G CA 1.821 46.955 45.100 0.057 0.000 0.755 18 G HN 1.015 nan 8.290 nan 0.000 0.565 19 L N 1.500 122.694 121.223 -0.049 0.000 2.021 19 L HA -0.085 4.255 4.340 0.000 0.000 0.215 19 L C 2.974 179.690 176.870 -0.257 0.000 1.074 19 L CA 2.490 57.157 54.840 -0.288 0.000 0.760 19 L CB -0.885 41.050 42.059 -0.207 0.000 0.889 19 L HN 0.240 nan 8.230 nan 0.000 0.433 20 A N -0.854 121.907 122.820 -0.099 0.000 1.902 20 A HA -0.220 4.100 4.320 0.000 0.000 0.217 20 A C 2.004 179.563 177.584 -0.042 0.000 1.181 20 A CA 1.854 53.861 52.037 -0.050 0.000 0.623 20 A CB -0.874 18.156 19.000 0.050 0.000 0.818 20 A HN 0.614 nan 8.150 nan 0.000 0.443 21 D N -0.202 120.176 120.400 -0.035 0.000 2.144 21 D HA -0.101 4.539 4.640 0.000 0.000 0.199 21 D C 2.072 178.289 176.300 -0.138 0.000 0.984 21 D CA 1.558 55.526 54.000 -0.053 0.000 0.834 21 D CB -0.335 40.456 40.800 -0.015 0.000 0.955 21 D HN 0.278 nan 8.370 nan 0.000 0.465 22 V N 0.901 120.731 119.914 -0.140 0.000 2.379 22 V HA -0.152 3.968 4.120 0.000 0.000 0.245 22 V C 2.679 178.503 176.094 -0.451 0.000 1.044 22 V CA 0.820 62.964 62.300 -0.261 0.000 1.036 22 V CB -0.368 31.490 31.823 0.059 0.000 0.664 22 V HN 0.031 nan 8.190 nan 0.000 0.453 23 V N 1.137 120.782 119.914 -0.450 0.000 2.626 23 V HA -0.115 4.005 4.120 0.000 0.000 0.252 23 V C 2.443 178.349 176.094 -0.313 0.000 1.067 23 V CA 2.024 64.021 62.300 -0.505 0.000 1.081 23 V CB -1.079 30.445 31.823 -0.499 0.000 0.686 23 V HN 0.615 nan 8.190 nan 0.000 0.468 24 G N -1.141 107.523 108.800 -0.227 0.000 2.683 24 G HA2 0.154 4.115 3.960 0.000 0.000 0.213 24 G HA3 0.154 4.115 3.960 0.000 0.000 0.213 24 G C 1.501 176.291 174.900 -0.183 0.000 1.142 24 G CA 0.847 45.872 45.100 -0.125 0.000 0.793 24 G HN 0.568 nan 8.290 nan 0.000 0.534 25 A N 0.191 122.777 122.820 -0.390 0.000 1.973 25 A HA 0.380 4.700 4.320 0.000 0.000 0.210 25 A C 2.097 179.316 177.584 -0.608 0.000 1.200 25 A CA 0.708 52.408 52.037 -0.561 0.000 0.707 25 A CB -0.260 18.123 19.000 -1.029 0.000 0.862 25 A HN 0.298 nan 8.150 nan 0.000 0.461 26 L N 0.969 121.765 121.223 -0.712 0.000 2.042 26 L HA -0.031 4.309 4.340 0.000 0.000 0.210 26 L C -0.926 175.844 176.870 -0.167 0.000 1.076 26 L CA 2.448 57.018 54.840 -0.450 0.000 0.749 26 L CB -1.138 40.651 42.059 -0.450 0.000 0.893 26 L HN 0.175 nan 8.230 nan 0.000 0.432 27 P HA -0.147 nan 4.420 nan 0.000 0.216 27 P C 2.099 179.400 177.300 0.001 0.000 1.153 27 P CA 1.681 64.769 63.100 -0.020 0.000 0.848 27 P CB -0.028 31.650 31.700 -0.036 0.000 0.787 28 I N -0.291 120.257 120.570 -0.036 0.000 2.142 28 I HA -0.240 3.930 4.170 0.000 0.000 0.240 28 I C 2.407 178.555 176.117 0.051 0.000 1.078 28 I CA 1.615 62.916 61.300 0.000 0.000 1.343 28 I CB -0.965 37.024 38.000 -0.017 0.000 1.046 28 I HN -0.095 nan 8.210 nan 0.000 0.405 29 A N 0.700 123.556 122.820 0.059 0.000 1.978 29 A HA -0.152 4.168 4.320 0.000 0.000 0.220 29 A C 2.276 180.001 177.584 0.234 0.000 1.170 29 A CA 1.387 53.524 52.037 0.166 0.000 0.636 29 A CB -0.809 18.334 19.000 0.239 0.000 0.810 29 A HN 0.421 nan 8.150 nan 0.000 0.448 30 L N -0.929 120.396 121.223 0.170 0.000 2.291 30 L HA -0.134 4.206 4.340 0.000 0.000 0.214 30 L C 2.383 179.383 176.870 0.218 0.000 1.120 30 L CA 0.961 55.925 54.840 0.207 0.000 0.799 30 L CB -0.390 41.767 42.059 0.163 0.000 0.925 30 L HN 0.468 nan 8.230 nan 0.000 0.446 31 E N 0.307 120.596 120.200 0.147 0.000 2.153 31 E HA -0.200 4.151 4.350 0.000 0.000 0.194 31 E C 2.023 178.675 176.600 0.085 0.000 0.988 31 E CA 1.044 57.508 56.400 0.106 0.000 0.811 31 E CB -0.088 29.652 29.700 0.066 0.000 0.746 31 E HN 0.486 nan 8.360 nan 0.000 0.466 32 A N 0.314 123.180 122.820 0.076 0.000 2.255 32 A HA -0.091 4.229 4.320 0.000 0.000 0.206 32 A C 0.901 178.350 177.584 -0.225 0.000 1.193 32 A CA 0.618 52.625 52.037 -0.051 0.000 0.794 32 A CB -0.173 18.788 19.000 -0.064 0.000 0.794 32 A HN 0.266 nan 8.150 nan 0.000 0.481 33 H N -1.436 117.671 119.070 0.060 0.000 2.785 33 H HA 0.257 4.813 4.556 0.000 0.000 0.268 33 H C 1.250 176.618 175.328 0.066 0.000 1.153 33 H CA 0.375 56.457 56.048 0.058 0.000 1.111 33 H CB 0.436 30.231 29.762 0.056 0.000 1.633 33 H HN 0.579 nan 8.280 nan 0.000 0.576 34 G N 1.601 110.480 108.800 0.132 0.000 2.225 34 G HA2 -0.245 3.715 3.960 0.000 0.000 0.264 34 G HA3 -0.245 3.715 3.960 0.000 0.000 0.264 34 G C -0.223 174.765 174.900 0.146 0.000 1.060 34 G CA 0.383 45.552 45.100 0.114 0.000 0.833 34 G HN 0.196 nan 8.290 nan 0.000 0.498 35 V N 0.211 120.228 119.914 0.172 0.000 2.531 35 V HA 0.587 4.707 4.120 0.000 0.000 0.301 35 V C 0.551 176.750 176.094 0.175 0.000 1.034 35 V CA -1.002 61.420 62.300 0.202 0.000 0.865 35 V CB 1.863 33.857 31.823 0.285 0.000 0.995 35 V HN 0.489 nan 8.190 nan 0.000 0.424 36 R N 2.630 123.234 120.500 0.173 0.000 2.265 36 R HA 0.624 4.964 4.340 0.000 0.000 0.319 36 R C -0.801 175.601 176.300 0.169 0.000 1.006 36 R CA -0.116 56.070 56.100 0.144 0.000 0.880 36 R CB 1.153 31.544 30.300 0.151 0.000 1.077 36 R HN 0.763 nan 8.270 nan 0.000 0.454 37 T N 5.278 119.897 114.554 0.108 0.000 2.812 37 T HA 0.437 4.788 4.350 0.000 0.000 0.282 37 T C -0.719 173.979 174.700 -0.003 0.000 0.990 37 T CA -0.725 61.437 62.100 0.103 0.000 0.960 37 T CB 1.156 70.091 68.868 0.113 0.000 0.948 37 T HN 0.508 nan 8.240 nan 0.000 0.438 38 R N 2.051 122.533 120.500 -0.031 0.000 2.393 38 R HA 0.545 4.885 4.340 0.000 0.000 0.315 38 R C -0.659 175.616 176.300 -0.042 0.000 0.952 38 R CA -0.762 55.237 56.100 -0.169 0.000 0.842 38 R CB 1.550 31.526 30.300 -0.540 0.000 1.163 38 R HN 0.478 nan 8.270 nan 0.000 0.450 39 T N 3.622 118.149 114.554 -0.046 0.000 2.795 39 T HA 0.237 4.587 4.350 0.000 0.000 0.282 39 T C -0.481 174.208 174.700 -0.019 0.000 0.980 39 T CA -0.573 61.519 62.100 -0.014 0.000 1.012 39 T CB 1.053 69.900 68.868 -0.035 0.000 0.936 39 T HN 0.183 nan 8.240 nan 0.000 0.457 40 L N 6.280 127.509 121.223 0.010 0.000 2.264 40 L HA 0.690 5.031 4.340 0.000 0.000 0.289 40 L C -0.576 176.277 176.870 -0.027 0.000 1.044 40 L CA -0.459 54.385 54.840 0.006 0.000 0.807 40 L CB -0.087 41.998 42.059 0.043 0.000 1.192 40 L HN 0.683 nan 8.230 nan 0.000 0.425 41 I N 2.765 123.292 120.570 -0.071 0.000 2.828 41 I HA 0.713 4.884 4.170 0.000 0.000 0.302 41 I C -2.662 173.284 176.117 -0.285 0.000 1.101 41 I CA -2.582 58.637 61.300 -0.135 0.000 1.031 41 I CB 2.165 40.104 38.000 -0.102 0.000 1.231 41 I HN 0.375 nan 8.210 nan 0.000 0.427 42 P HA 0.129 nan 4.420 nan 0.000 0.267 42 P C 0.296 177.072 177.300 -0.873 0.000 1.200 42 P CA -0.031 62.358 63.100 -1.185 0.000 0.772 42 P CB 0.563 31.001 31.700 -2.104 0.000 0.855 43 G N 2.129 110.621 108.800 -0.513 0.000 3.541 43 G HA2 0.127 4.087 3.960 0.000 0.000 0.253 43 G HA3 0.127 4.087 3.960 0.000 0.000 0.253 43 G C -0.461 174.367 174.900 -0.119 0.000 1.017 43 G CA -0.054 44.931 45.100 -0.192 0.000 1.832 43 G HN 0.348 nan 8.290 nan 0.000 0.649 44 Y N 0.244 120.506 120.300 -0.064 0.000 2.607 44 Y HA 0.078 4.628 4.550 0.000 0.000 0.348 44 Y C -0.679 175.209 175.900 -0.021 0.000 1.261 44 Y CA -1.592 56.493 58.100 -0.026 0.000 1.480 44 Y CB 0.187 38.606 38.460 -0.068 0.000 1.358 44 Y HN 0.167 nan 8.280 nan 0.000 0.630 45 P HA -0.278 nan 4.420 nan 0.000 0.215 45 P C 1.260 178.589 177.300 0.048 0.000 1.157 45 P CA 2.850 65.994 63.100 0.075 0.000 0.874 45 P CB 0.022 31.757 31.700 0.059 0.000 0.790 46 A N -0.853 121.998 122.820 0.052 0.000 1.948 46 A HA -0.193 4.127 4.320 0.000 0.000 0.220 46 A C 2.305 179.882 177.584 -0.010 0.000 1.177 46 A CA 1.988 54.030 52.037 0.009 0.000 0.636 46 A CB -1.746 17.246 19.000 -0.014 0.000 0.815 46 A HN 0.043 nan 8.150 nan 0.000 0.449 47 V N 0.000 119.929 119.914 0.025 0.000 2.244 47 V HA -0.276 3.844 4.120 0.000 0.000 0.244 47 V C 2.411 178.452 176.094 -0.089 0.000 1.042 47 V CA 2.321 64.595 62.300 -0.044 0.000 1.006 47 V CB -0.795 31.015 31.823 -0.021 0.000 0.641 47 V HN 0.560 nan 8.190 nan 0.000 0.446 48 K N 0.711 121.082 120.400 -0.049 0.000 2.015 48 K HA -0.250 4.070 4.320 0.000 0.000 0.216 48 K C 2.263 178.827 176.600 -0.059 0.000 1.052 48 K CA 1.896 58.152 56.287 -0.052 0.000 0.937 48 K CB -0.648 31.838 32.500 -0.023 0.000 0.719 48 K HN 0.461 nan 8.250 nan 0.000 0.446 49 A N 1.101 123.896 122.820 -0.042 0.000 2.076 49 A HA -0.115 4.205 4.320 0.000 0.000 0.220 49 A C 2.257 179.810 177.584 -0.052 0.000 1.160 49 A CA 1.859 53.874 52.037 -0.037 0.000 0.653 49 A CB -0.571 18.416 19.000 -0.021 0.000 0.801 49 A HN 0.402 nan 8.150 nan 0.000 0.455 50 A N -0.664 122.100 122.820 -0.095 0.000 1.935 50 A HA 0.342 4.662 4.320 0.000 0.000 0.214 50 A C 1.099 178.578 177.584 -0.175 0.000 1.178 50 A CA 0.599 52.562 52.037 -0.123 0.000 0.640 50 A CB -0.524 18.361 19.000 -0.192 0.000 0.825 50 A HN 0.278 nan 8.150 nan 0.000 0.447 51 V N 1.058 120.824 119.914 -0.248 0.000 2.843 51 V HA 0.191 4.311 4.120 0.000 0.000 0.305 51 V C 0.430 176.506 176.094 -0.032 0.000 1.065 51 V CA 0.314 62.502 62.300 -0.186 0.000 1.116 51 V CB 1.141 32.861 31.823 -0.171 0.000 0.968 51 V HN 0.327 nan 8.190 nan 0.000 0.487 52 T N 3.419 117.997 114.554 0.040 0.000 2.770 52 T HA 0.326 4.676 4.350 0.000 0.000 0.297 52 T C -0.497 174.210 174.700 0.012 0.000 0.997 52 T CA -0.252 61.866 62.100 0.030 0.000 0.949 52 T CB -0.049 68.848 68.868 0.048 0.000 0.941 52 T HN 0.939 nan 8.240 nan 0.000 0.457 53 D N 3.261 123.659 120.400 -0.002 0.000 3.205 53 D HA -0.113 4.527 4.640 0.000 0.000 0.227 53 D C -2.433 173.860 176.300 -0.011 0.000 1.171 53 D CA 0.081 54.077 54.000 -0.008 0.000 0.929 53 D CB -0.763 40.034 40.800 -0.006 0.000 0.900 53 D HN 0.347 nan 8.370 nan 0.000 0.404 54 P HA 0.386 nan 4.420 nan 0.000 0.275 54 P C -0.567 176.723 177.300 -0.017 0.000 1.270 54 P CA -0.617 62.471 63.100 -0.020 0.000 0.791 54 P CB 0.793 32.478 31.700 -0.023 0.000 1.089 55 V N -0.221 119.683 119.914 -0.017 0.000 2.559 55 V HA 0.208 4.328 4.120 0.000 0.000 0.289 55 V C -0.140 175.948 176.094 -0.009 0.000 1.036 55 V CA -0.866 61.426 62.300 -0.014 0.000 0.887 55 V CB 1.331 33.145 31.823 -0.015 0.000 1.022 55 V HN 0.413 nan 8.190 nan 0.000 0.442 56 K N 2.784 123.178 120.400 -0.011 0.000 2.451 56 K HA 0.151 4.472 4.320 0.000 0.000 0.280 56 K C 0.818 177.419 176.600 0.000 0.000 1.020 56 K CA 0.532 56.814 56.287 -0.009 0.000 1.008 56 K CB 0.436 32.921 32.500 -0.026 0.000 0.917 56 K HN 1.001 nan 8.250 nan 0.000 0.478 57 C N 3.138 122.453 119.300 0.025 0.000 3.882 57 C HA 0.498 4.958 4.460 0.000 0.000 0.340 57 C C -0.241 174.831 174.990 0.138 0.000 1.563 57 C CA -0.890 58.161 59.018 0.056 0.000 1.870 57 C CB -0.933 26.837 27.740 0.051 0.000 2.795 57 C HN 0.724 nan 8.230 nan 0.000 0.692 58 F N 1.051 120.923 119.950 -0.130 0.000 2.831 58 F HA 0.649 5.176 4.527 0.000 0.000 0.318 58 F C -1.529 174.109 175.800 -0.270 0.000 1.174 58 F CA -0.627 57.230 58.000 -0.238 0.000 0.918 58 F CB 1.223 40.000 39.000 -0.371 0.000 1.364 58 F HN 0.137 nan 8.300 nan 0.000 0.475 59 E N 2.548 122.064 120.200 -1.139 0.000 2.551 59 E HA 0.256 4.606 4.350 0.000 0.000 0.321 59 E C -1.946 174.248 176.600 -0.677 0.000 0.975 59 E CA -0.330 55.673 56.400 -0.662 0.000 0.784 59 E CB 0.569 29.973 29.700 -0.493 0.000 1.493 59 E HN 0.359 nan 8.360 nan 0.000 0.385 60 F N 2.490 122.382 119.950 -0.097 0.000 2.471 60 F HA 0.104 4.631 4.527 0.000 0.000 0.365 60 F C 2.001 177.769 175.800 -0.053 0.000 1.095 60 F CA 0.220 58.227 58.000 0.011 0.000 1.174 60 F CB 1.291 40.356 39.000 0.108 0.000 1.105 60 F HN 0.439 nan 8.300 nan 0.000 0.535 61 T N -2.094 112.519 114.554 0.099 0.000 2.896 61 T HA -0.070 4.280 4.350 0.000 0.000 0.263 61 T C 0.316 175.047 174.700 0.052 0.000 1.050 61 T CA 0.919 63.039 62.100 0.033 0.000 1.140 61 T CB -0.072 68.795 68.868 -0.002 0.000 0.877 61 T HN 0.420 nan 8.240 nan 0.000 0.457 62 D N 0.189 120.644 120.400 0.091 0.000 2.330 62 D HA 0.319 4.959 4.640 0.000 0.000 0.249 62 D C -1.219 175.101 176.300 0.035 0.000 1.306 62 D CA -0.464 53.566 54.000 0.050 0.000 0.956 62 D CB 0.311 41.133 40.800 0.036 0.000 1.261 62 D HN 0.250 nan 8.370 nan 0.000 0.544 63 L N 5.340 126.573 121.223 0.015 0.000 2.360 63 L HA 0.383 4.724 4.340 0.000 0.000 0.265 63 L C 0.467 177.354 176.870 0.029 0.000 1.066 63 L CA -0.655 54.164 54.840 -0.036 0.000 0.929 63 L CB 0.321 42.354 42.059 -0.044 0.000 1.306 63 L HN 0.562 nan 8.230 nan 0.000 0.434 64 L N 3.557 124.778 121.223 -0.004 0.000 3.678 64 L HA -0.281 4.060 4.340 0.000 0.000 0.425 64 L C 1.083 177.998 176.870 0.075 0.000 1.240 64 L CA 0.680 55.545 54.840 0.042 0.000 0.876 64 L CB -1.772 40.305 42.059 0.029 0.000 1.766 64 L HN 1.018 nan 8.230 nan 0.000 0.917 65 G N -1.376 107.445 108.800 0.036 0.000 2.136 65 G HA2 -0.207 3.754 3.960 0.000 0.000 0.242 65 G HA3 -0.207 3.754 3.960 0.000 0.000 0.242 65 G C 0.050 174.924 174.900 -0.042 0.000 0.989 65 G CA 0.502 45.607 45.100 0.009 0.000 0.682 65 G HN 0.471 nan 8.290 nan 0.000 0.522 66 E N -0.665 119.500 120.200 -0.057 0.000 2.367 66 E HA 0.581 4.931 4.350 0.000 0.000 0.273 66 E C -0.449 176.083 176.600 -0.114 0.000 0.903 66 E CA -0.910 55.381 56.400 -0.182 0.000 0.764 66 E CB 1.540 30.938 29.700 -0.503 0.000 1.252 66 E HN 0.169 nan 8.360 nan 0.000 0.446 67 K N 0.464 120.783 120.400 -0.136 0.000 2.110 67 K HA 0.795 5.115 4.320 0.000 0.000 0.263 67 K C -0.708 175.864 176.600 -0.047 0.000 0.975 67 K CA -0.587 55.666 56.287 -0.058 0.000 0.895 67 K CB 1.700 34.159 32.500 -0.068 0.000 1.060 67 K HN 0.545 nan 8.250 nan 0.000 0.448 68 A N 1.905 124.767 122.820 0.070 0.000 2.540 68 A HA 0.437 4.758 4.320 0.000 0.000 0.297 68 A C -1.634 176.056 177.584 0.176 0.000 1.056 68 A CA -0.965 51.145 52.037 0.121 0.000 0.700 68 A CB 0.984 20.094 19.000 0.184 0.000 1.280 68 A HN 0.630 nan 8.150 nan 0.000 0.398 69 D N 1.399 121.860 120.400 0.101 0.000 2.177 69 D HA 0.426 5.066 4.640 0.000 0.000 0.247 69 D C -0.864 175.510 176.300 0.124 0.000 1.063 69 D CA -0.137 53.897 54.000 0.057 0.000 0.867 69 D CB 2.243 43.045 40.800 0.004 0.000 1.168 69 D HN 0.328 nan 8.370 nan 0.000 0.445 70 L N 3.117 124.409 121.223 0.116 0.000 2.259 70 L HA 0.292 4.632 4.340 0.000 0.000 0.288 70 L C -0.887 176.030 176.870 0.078 0.000 1.051 70 L CA -0.310 54.624 54.840 0.156 0.000 0.824 70 L CB 0.290 42.469 42.059 0.201 0.000 1.206 70 L HN 0.219 nan 8.230 nan 0.000 0.429 71 L N 5.188 126.443 121.223 0.052 0.000 2.312 71 L HA 0.490 4.830 4.340 0.000 0.000 0.281 71 L C 0.114 176.982 176.870 -0.003 0.000 1.070 71 L CA -0.519 54.330 54.840 0.015 0.000 0.805 71 L CB 1.205 43.264 42.059 -0.000 0.000 1.174 71 L HN 0.618 nan 8.230 nan 0.000 0.434 72 E N 3.282 123.472 120.200 -0.017 0.000 2.176 72 E HA 0.664 5.014 4.350 0.000 0.000 0.267 72 E C -1.021 175.553 176.600 -0.044 0.000 0.893 72 E CA -0.802 55.571 56.400 -0.044 0.000 0.761 72 E CB 2.305 31.969 29.700 -0.059 0.000 1.133 72 E HN 0.391 nan 8.360 nan 0.000 0.409 73 V N -0.178 119.706 119.914 -0.050 0.000 3.216 73 V HA 0.486 4.606 4.120 0.000 0.000 0.302 73 V C -1.465 174.613 176.094 -0.027 0.000 1.286 73 V CA -1.035 61.246 62.300 -0.033 0.000 1.048 73 V CB 2.171 33.980 31.823 -0.022 0.000 1.081 73 V HN 0.702 nan 8.190 nan 0.000 0.442 74 Q N 1.555 121.352 119.800 -0.005 0.000 2.282 74 Q HA 0.613 4.953 4.340 0.000 0.000 0.260 74 Q C -1.499 174.544 176.000 0.073 0.000 0.964 74 Q CA -0.186 55.620 55.803 0.004 0.000 0.880 74 Q CB 1.889 30.616 28.738 -0.019 0.000 1.286 74 Q HN 1.077 nan 8.270 nan 0.000 0.445 75 H N 1.805 120.839 119.070 -0.060 0.000 2.966 75 H HA 0.199 4.755 4.556 0.000 0.000 0.347 75 H C -0.233 175.057 175.328 -0.064 0.000 1.048 75 H CA -0.027 55.984 56.048 -0.061 0.000 1.295 75 H CB 0.740 30.462 29.762 -0.067 0.000 1.744 75 H HN 0.578 nan 8.280 nan 0.000 0.513 76 E N 2.228 122.093 120.200 -0.558 0.000 3.374 76 E HA -0.334 4.016 4.350 0.000 0.000 0.319 76 E C -0.044 176.462 176.600 -0.156 0.000 1.492 76 E CA 1.328 57.520 56.400 -0.348 0.000 1.899 76 E CB -0.413 29.087 29.700 -0.333 0.000 1.894 76 E HN 0.798 nan 8.360 nan 0.000 0.484 77 R N 0.544 120.986 120.500 -0.095 0.000 2.609 77 R HA 0.355 4.696 4.340 0.000 0.000 0.326 77 R C -0.189 176.087 176.300 -0.040 0.000 1.090 77 R CA -0.139 55.928 56.100 -0.056 0.000 1.072 77 R CB -0.042 30.236 30.300 -0.035 0.000 1.330 77 R HN 0.107 nan 8.270 nan 0.000 0.572 78 L N 0.604 121.806 121.223 -0.035 0.000 2.289 78 L HA 0.264 4.605 4.340 0.000 0.000 0.285 78 L C 0.082 176.932 176.870 -0.034 0.000 1.049 78 L CA -0.765 54.058 54.840 -0.028 0.000 0.804 78 L CB 1.225 43.275 42.059 -0.014 0.000 1.195 78 L HN -0.006 nan 8.230 nan 0.000 0.428 79 D N 4.889 125.255 120.400 -0.057 0.000 2.453 79 D HA 0.273 4.913 4.640 0.000 0.000 0.223 79 D C -0.500 175.736 176.300 -0.106 0.000 1.183 79 D CA -0.071 53.873 54.000 -0.095 0.000 0.933 79 D CB 0.328 41.050 40.800 -0.129 0.000 1.038 79 D HN 0.307 nan 8.370 nan 0.000 0.513 80 L N 2.863 124.036 121.223 -0.083 0.000 2.375 80 L HA 0.515 4.855 4.340 0.000 0.000 0.268 80 L C 0.115 176.931 176.870 -0.090 0.000 1.058 80 L CA -0.990 53.804 54.840 -0.078 0.000 0.803 80 L CB 1.478 43.505 42.059 -0.053 0.000 1.212 80 L HN 0.182 nan 8.230 nan 0.000 0.451 81 L N 3.362 124.543 121.223 -0.070 0.000 2.446 81 L HA 0.500 4.840 4.340 0.000 0.000 0.268 81 L C -0.844 176.012 176.870 -0.023 0.000 0.975 81 L CA -0.224 54.591 54.840 -0.041 0.000 0.848 81 L CB 2.195 44.239 42.059 -0.025 0.000 1.225 81 L HN 0.475 nan 8.230 nan 0.000 0.410 82 I N 4.207 124.767 120.570 -0.016 0.000 2.339 82 I HA 0.209 4.379 4.170 0.000 0.000 0.290 82 I C -0.314 175.820 176.117 0.028 0.000 0.994 82 I CA -0.719 60.564 61.300 -0.028 0.000 1.191 82 I CB 2.001 39.971 38.000 -0.049 0.000 1.343 82 I HN 0.363 nan 8.210 nan 0.000 0.458 83 L N 6.835 128.078 121.223 0.033 0.000 2.356 83 L HA 0.221 4.561 4.340 0.000 0.000 0.282 83 L C 0.181 177.154 176.870 0.172 0.000 1.132 83 L CA 0.262 55.187 54.840 0.142 0.000 0.923 83 L CB -0.109 42.048 42.059 0.163 0.000 1.278 83 L HN 0.444 nan 8.230 nan 0.000 0.436 84 D N 4.989 125.469 120.400 0.132 0.000 2.470 84 D HA 0.222 4.862 4.640 0.000 0.000 0.226 84 D C -0.522 175.820 176.300 0.070 0.000 1.196 84 D CA 0.111 54.169 54.000 0.097 0.000 0.979 84 D CB 0.641 41.466 40.800 0.043 0.000 1.059 84 D HN 0.609 nan 8.370 nan 0.000 0.515 85 A N 4.954 127.811 122.820 0.062 0.000 2.644 85 A HA 0.441 4.761 4.320 0.000 0.000 0.343 85 A C -1.675 175.730 177.584 -0.298 0.000 1.324 85 A CA -1.229 50.709 52.037 -0.166 0.000 0.846 85 A CB 1.108 19.970 19.000 -0.230 0.000 1.128 85 A HN 0.258 nan 8.150 nan 0.000 0.484 86 P HA -0.273 nan 4.420 nan 0.000 0.216 86 P C 1.843 178.970 177.300 -0.289 0.000 1.154 86 P CA 2.361 65.349 63.100 -0.187 0.000 0.865 86 P CB 0.311 31.925 31.700 -0.142 0.000 0.789 87 A N -2.075 120.485 122.820 -0.433 0.000 1.978 87 A HA -0.225 4.095 4.320 0.000 0.000 0.220 87 A C 1.760 179.014 177.584 -0.551 0.000 1.170 87 A CA 1.700 53.422 52.037 -0.525 0.000 0.636 87 A CB -1.567 17.005 19.000 -0.714 0.000 0.810 87 A HN 0.180 nan 8.150 nan 0.000 0.448 88 Y N -2.825 117.142 120.300 -0.556 0.000 2.353 88 Y HA 0.116 4.666 4.550 0.000 0.000 0.294 88 Y C 1.901 177.429 175.900 -0.621 0.000 1.135 88 Y CA 0.473 58.116 58.100 -0.761 0.000 1.176 88 Y CB -0.562 37.142 38.460 -1.261 0.000 1.124 88 Y HN 0.366 nan 8.280 nan 0.000 0.537 89 Y N -0.391 119.873 120.300 -0.060 0.000 2.481 89 Y HA 0.218 4.768 4.550 0.001 0.000 0.258 89 Y C 0.700 176.575 175.900 -0.041 0.000 1.103 89 Y CA -0.914 57.143 58.100 -0.073 0.000 1.287 89 Y CB -0.379 37.984 38.460 -0.163 0.000 1.108 89 Y HN 0.016 nan 8.280 nan 0.000 0.529 90 E N 2.555 122.764 120.200 0.016 0.000 1.774 90 E HA 0.202 4.552 4.350 0.000 0.000 0.265 90 E C -0.427 176.159 176.600 -0.023 0.000 1.207 90 E CA 0.084 56.486 56.400 0.003 0.000 1.054 90 E CB -0.124 29.551 29.700 -0.041 0.000 1.074 90 E HN 0.316 nan 8.360 nan 0.000 0.433 91 R N 0.444 120.951 120.500 0.013 0.000 2.734 91 R HA 0.205 4.546 4.340 0.000 0.000 0.271 91 R C -0.613 175.726 176.300 0.064 0.000 1.021 91 R CA -0.876 55.223 56.100 -0.002 0.000 0.893 91 R CB 1.225 31.452 30.300 -0.123 0.000 1.244 91 R HN 0.348 nan 8.270 nan 0.000 0.464 92 S N 0.274 116.026 115.700 0.085 0.000 2.599 92 S HA 0.047 4.518 4.470 0.000 0.000 0.303 92 S C 0.927 175.598 174.600 0.117 0.000 1.267 92 S CA -0.136 58.121 58.200 0.095 0.000 1.055 92 S CB 0.153 63.419 63.200 0.109 0.000 0.790 92 S HN 0.785 nan 8.310 nan 0.000 0.500 93 G N 1.316 110.151 108.800 0.058 0.000 3.026 93 G HA2 0.399 4.359 3.960 0.000 0.000 0.232 93 G HA3 0.399 4.359 3.960 0.000 0.000 0.232 93 G C 0.726 175.643 174.900 0.028 0.000 1.241 93 G CA -0.193 44.915 45.100 0.015 0.000 0.858 93 G HN 2.294 nan 8.290 nan 0.000 0.592 94 G N 0.912 109.668 108.800 -0.072 0.000 2.721 94 G HA2 0.045 4.006 3.960 0.000 0.000 0.462 94 G HA3 0.045 4.006 3.960 0.000 0.000 0.462 94 G C -0.973 173.857 174.900 -0.116 0.000 1.062 94 G CA 0.136 45.177 45.100 -0.098 0.000 1.233 94 G HN 0.676 nan 8.290 nan 0.000 0.545 95 P HA -0.133 nan 4.420 nan 0.000 0.221 95 P C 0.703 177.922 177.300 -0.136 0.000 1.145 95 P CA 1.591 64.278 63.100 -0.688 0.000 0.795 95 P CB 0.053 30.916 31.700 -1.395 0.000 0.775 96 Y N -1.603 118.835 120.300 0.230 0.000 2.572 96 Y HA 0.329 4.879 4.550 0.000 0.000 0.274 96 Y C 1.455 177.331 175.900 -0.040 0.000 1.135 96 Y CA -0.632 57.641 58.100 0.289 0.000 1.230 96 Y CB -0.254 38.328 38.460 0.204 0.000 1.293 96 Y HN -0.251 nan 8.280 nan 0.000 0.501 97 L N 0.382 121.558 121.223 -0.080 0.000 2.322 97 L HA 0.701 5.041 4.340 0.000 0.000 0.279 97 L C 0.830 177.348 176.870 -0.586 0.000 1.036 97 L CA -0.922 53.734 54.840 -0.307 0.000 0.807 97 L CB 1.331 43.326 42.059 -0.108 0.000 1.226 97 L HN 0.153 nan 8.230 nan 0.000 0.433 98 G N 0.418 108.801 108.800 -0.695 0.000 2.580 98 G HA2 0.149 4.110 3.960 0.000 0.000 0.278 98 G HA3 0.149 4.110 3.960 0.000 0.000 0.278 98 G C 0.412 175.258 174.900 -0.090 0.000 1.212 98 G CA -0.347 44.514 45.100 -0.398 0.000 0.939 98 G HN 0.796 nan 8.290 nan 0.000 0.513 99 Q N -0.994 118.826 119.800 0.034 0.000 2.268 99 Q HA -0.203 4.138 4.340 0.000 0.000 0.210 99 Q C 2.623 178.630 176.000 0.011 0.000 0.988 99 Q CA 1.963 57.786 55.803 0.033 0.000 0.883 99 Q CB -0.272 28.501 28.738 0.058 0.000 0.911 99 Q HN 0.734 nan 8.270 nan 0.000 0.430 100 T N -4.386 110.170 114.554 0.004 0.000 3.067 100 T HA 0.245 4.596 4.350 0.000 0.000 0.257 100 T C 1.324 176.018 174.700 -0.011 0.000 1.105 100 T CA 0.580 62.682 62.100 0.003 0.000 1.104 100 T CB 0.602 69.477 68.868 0.012 0.000 0.925 100 T HN 0.439 nan 8.240 nan 0.000 0.498 101 G N 0.977 109.755 108.800 -0.037 0.000 2.148 101 G HA2 -0.152 3.808 3.960 0.000 0.000 0.203 101 G HA3 -0.152 3.808 3.960 0.000 0.000 0.203 101 G C -0.212 174.661 174.900 -0.046 0.000 0.993 101 G CA -0.232 44.845 45.100 -0.039 0.000 0.661 101 G HN 0.663 nan 8.290 nan 0.000 0.518 102 K N 0.623 120.984 120.400 -0.065 0.000 2.203 102 K HA 0.496 4.816 4.320 0.000 0.000 0.251 102 K C -0.698 175.843 176.600 -0.098 0.000 0.944 102 K CA -0.992 55.267 56.287 -0.047 0.000 0.829 102 K CB 1.419 33.913 32.500 -0.009 0.000 1.125 102 K HN 0.156 nan 8.250 nan 0.000 0.430 103 D N 1.331 121.712 120.400 -0.031 0.000 2.472 103 D HA -0.062 4.579 4.640 0.000 0.000 0.237 103 D C -0.619 175.703 176.300 0.036 0.000 1.141 103 D CA 0.594 54.600 54.000 0.011 0.000 0.875 103 D CB 0.136 41.017 40.800 0.136 0.000 1.192 103 D HN 0.196 nan 8.370 nan 0.000 0.450 104 Y N 1.976 122.399 120.300 0.205 0.000 2.632 104 Y HA 0.113 4.663 4.550 0.000 0.000 0.329 104 Y C -1.232 174.775 175.900 0.178 0.000 1.174 104 Y CA -1.955 56.241 58.100 0.160 0.000 1.469 104 Y CB 0.166 38.713 38.460 0.145 0.000 1.242 104 Y HN 0.439 nan 8.280 nan 0.000 0.540 105 P HA -0.130 nan 4.420 nan 0.000 0.231 105 P C 0.716 178.187 177.300 0.286 0.000 1.158 105 P CA 1.328 64.597 63.100 0.282 0.000 0.763 105 P CB 0.289 32.125 31.700 0.226 0.000 0.805 106 D N -1.654 118.853 120.400 0.178 0.000 2.340 106 D HA -0.040 4.601 4.640 0.000 0.000 0.220 106 D C 1.583 177.731 176.300 -0.252 0.000 1.039 106 D CA 0.235 54.169 54.000 -0.109 0.000 0.866 106 D CB -0.500 40.261 40.800 -0.065 0.000 0.913 106 D HN -0.156 nan 8.370 nan 0.000 0.523 107 N N 0.798 119.576 118.700 0.129 0.000 2.094 107 N HA -0.174 4.566 4.740 0.000 0.000 0.191 107 N C 1.826 177.478 175.510 0.237 0.000 1.023 107 N CA 1.335 54.590 53.050 0.342 0.000 0.857 107 N CB -0.563 38.389 38.487 0.775 0.000 1.013 107 N HN 0.567 nan 8.380 nan 0.000 0.426 108 W N 1.600 122.816 121.300 -0.140 0.000 2.338 108 W HA -0.119 4.541 4.660 0.000 0.000 0.304 108 W C 1.753 178.325 176.519 0.089 0.000 1.212 108 W CA 0.739 57.801 57.345 -0.471 0.000 1.264 108 W CB -1.049 27.527 29.460 -1.474 0.000 1.142 108 W HN 0.070 nan 8.180 nan 0.000 0.512 109 K N 0.922 120.580 120.400 -1.237 0.000 2.031 109 K HA -0.124 4.197 4.320 0.000 0.000 0.205 109 K C 2.492 178.576 176.600 -0.860 0.000 1.049 109 K CA 1.605 57.189 56.287 -1.173 0.000 0.939 109 K CB -0.175 31.300 32.500 -1.708 0.000 0.717 109 K HN -0.011 nan 8.250 nan 0.000 0.438 110 R N -0.522 119.474 120.500 -0.839 0.000 2.103 110 R HA -0.147 4.194 4.340 0.000 0.000 0.242 110 R C 2.012 177.929 176.300 -0.638 0.000 1.142 110 R CA 1.774 57.339 56.100 -0.892 0.000 0.960 110 R CB -0.289 29.594 30.300 -0.695 0.000 0.858 110 R HN 0.193 nan 8.270 nan 0.000 0.439 111 F N -0.416 119.565 119.950 0.052 0.000 2.698 111 F HA 0.235 4.762 4.527 0.000 0.000 0.295 111 F C 2.244 178.075 175.800 0.051 0.000 1.124 111 F CA 0.289 58.353 58.000 0.106 0.000 1.426 111 F CB -0.263 38.834 39.000 0.161 0.000 1.120 111 F HN 0.001 nan 8.300 nan 0.000 0.583 112 A N 0.160 123.066 122.820 0.144 0.000 1.968 112 A HA 0.095 4.415 4.320 0.000 0.000 0.217 112 A C 2.418 179.955 177.584 -0.079 0.000 1.169 112 A CA 1.384 53.445 52.037 0.039 0.000 0.638 112 A CB -0.993 18.094 19.000 0.145 0.000 0.812 112 A HN 0.248 nan 8.150 nan 0.000 0.446 113 A N -0.165 122.503 122.820 -0.252 0.000 1.877 113 A HA -0.035 4.285 4.320 0.000 0.000 0.216 113 A C 2.110 179.572 177.584 -0.204 0.000 1.186 113 A CA 1.668 53.508 52.037 -0.329 0.000 0.620 113 A CB -0.698 17.928 19.000 -0.623 0.000 0.822 113 A HN 0.672 nan 8.150 nan 0.000 0.443 114 L N 0.089 121.270 121.223 -0.069 0.000 2.012 114 L HA -0.155 4.185 4.340 0.000 0.000 0.210 114 L C 2.500 179.347 176.870 -0.039 0.000 1.073 114 L CA 2.674 57.516 54.840 0.002 0.000 0.748 114 L CB -0.584 41.536 42.059 0.101 0.000 0.891 114 L HN 0.291 nan 8.230 nan 0.000 0.431 115 S N -0.752 114.944 115.700 -0.008 0.000 2.383 115 S HA -0.122 4.348 4.470 0.000 0.000 0.227 115 S C 1.751 176.299 174.600 -0.087 0.000 1.026 115 S CA 1.292 59.509 58.200 0.029 0.000 0.981 115 S CB -0.470 62.817 63.200 0.145 0.000 0.818 115 S HN 0.449 nan 8.310 nan 0.000 0.472 116 L N 2.200 123.208 121.223 -0.359 0.000 2.005 116 L HA 0.034 4.375 4.340 0.000 0.000 0.207 116 L C 2.379 179.007 176.870 -0.404 0.000 1.072 116 L CA 1.989 56.431 54.840 -0.664 0.000 0.744 116 L CB -1.214 40.328 42.059 -0.861 0.000 0.895 116 L HN 0.230 nan 8.230 nan 0.000 0.433 117 A N -0.319 122.237 122.820 -0.440 0.000 1.917 117 A HA -0.201 4.120 4.320 0.000 0.000 0.219 117 A C 2.463 179.948 177.584 -0.164 0.000 1.182 117 A CA 2.230 53.941 52.037 -0.544 0.000 0.633 117 A CB -1.303 17.346 19.000 -0.584 0.000 0.819 117 A HN 0.628 nan 8.150 nan 0.000 0.448 118 A N -0.245 122.522 122.820 -0.088 0.000 1.877 118 A HA 0.132 4.453 4.320 0.000 0.000 0.216 118 A C 2.535 180.123 177.584 0.006 0.000 1.186 118 A CA 2.257 54.296 52.037 0.004 0.000 0.620 118 A CB -1.090 17.925 19.000 0.025 0.000 0.822 118 A HN 1.144 nan 8.150 nan 0.000 0.443 119 A N -0.242 122.569 122.820 -0.015 0.000 1.902 119 A HA -0.180 4.141 4.320 0.000 0.000 0.217 119 A C 2.250 179.836 177.584 0.002 0.000 1.181 119 A CA 1.626 53.671 52.037 0.014 0.000 0.623 119 A CB -0.458 18.576 19.000 0.057 0.000 0.818 119 A HN 0.569 nan 8.150 nan 0.000 0.443 120 R N -0.537 119.956 120.500 -0.012 0.000 2.075 120 R HA 0.002 4.343 4.340 0.000 0.000 0.232 120 R C 1.983 178.289 176.300 0.010 0.000 1.126 120 R CA 1.508 57.626 56.100 0.031 0.000 0.963 120 R CB -0.485 29.887 30.300 0.119 0.000 0.858 120 R HN 0.565 nan 8.270 nan 0.000 0.435 121 I N 0.169 120.756 120.570 0.030 0.000 2.264 121 I HA -0.198 3.973 4.170 0.000 0.000 0.248 121 I C 2.444 178.530 176.117 -0.052 0.000 1.111 121 I CA 1.468 62.770 61.300 0.002 0.000 1.382 121 I CB -0.611 37.448 38.000 0.099 0.000 1.060 121 I HN 0.340 nan 8.210 nan 0.000 0.418 122 G N 0.385 109.163 108.800 -0.035 0.000 2.443 122 G HA2 -0.146 3.814 3.960 0.000 0.000 0.219 122 G HA3 -0.146 3.814 3.960 0.000 0.000 0.219 122 G C 1.782 176.636 174.900 -0.076 0.000 1.131 122 G CA 0.705 45.764 45.100 -0.069 0.000 0.775 122 G HN 0.495 nan 8.290 nan 0.000 0.547 123 A N -0.532 122.259 122.820 -0.047 0.000 2.067 123 A HA 0.448 4.768 4.320 0.000 0.000 0.217 123 A C 2.042 179.589 177.584 -0.062 0.000 1.156 123 A CA 1.608 53.622 52.037 -0.039 0.000 0.683 123 A CB -0.266 18.731 19.000 -0.005 0.000 0.808 123 A HN 1.534 nan 8.150 nan 0.000 0.455 124 G N -2.249 106.496 108.800 -0.092 0.000 2.192 124 G HA2 -0.197 3.763 3.960 0.000 0.000 0.193 124 G HA3 -0.197 3.763 3.960 0.000 0.000 0.193 124 G C 0.888 175.720 174.900 -0.114 0.000 0.999 124 G CA 0.488 45.522 45.100 -0.110 0.000 0.659 124 G HN 0.880 nan 8.290 nan 0.000 0.503 125 V N 0.637 120.474 119.914 -0.129 0.000 3.244 125 V HA 0.112 4.232 4.120 0.000 0.000 0.273 125 V C 1.101 176.926 176.094 -0.449 0.000 1.180 125 V CA 1.661 63.834 62.300 -0.212 0.000 1.182 125 V CB -0.283 31.415 31.823 -0.209 0.000 0.796 125 V HN 0.407 nan 8.190 nan 0.000 0.543 126 L N 1.315 122.350 121.223 -0.313 0.000 2.294 126 L HA 0.437 4.777 4.340 0.000 0.000 0.283 126 L C -2.291 174.547 176.870 -0.052 0.000 1.015 126 L CA -1.842 52.837 54.840 -0.270 0.000 0.831 126 L CB 1.725 43.689 42.059 -0.158 0.000 1.217 126 L HN 0.056 nan 8.230 nan 0.000 0.420 127 P HA 0.091 nan 4.420 nan 0.000 0.265 127 P C 0.765 178.119 177.300 0.089 0.000 1.193 127 P CA 0.647 63.781 63.100 0.057 0.000 0.765 127 P CB 0.921 32.673 31.700 0.087 0.000 0.823 128 G N 0.806 109.658 108.800 0.088 0.000 2.225 128 G HA2 -0.226 3.735 3.960 0.000 0.000 0.254 128 G HA3 -0.226 3.735 3.960 0.000 0.000 0.254 128 G C -0.527 174.520 174.900 0.245 0.000 0.988 128 G CA -0.091 45.085 45.100 0.128 0.000 0.625 128 G HN 0.548 nan 8.290 nan 0.000 0.527 129 W N 0.226 121.510 121.300 -0.028 0.000 3.827 129 W HA 0.701 5.361 4.660 0.000 0.000 0.307 129 W C -0.749 175.745 176.519 -0.041 0.000 1.204 129 W CA -0.990 56.338 57.345 -0.029 0.000 1.250 129 W CB 0.983 30.428 29.460 -0.024 0.000 1.281 129 W HN 0.252 nan 8.180 nan 0.000 0.494 130 R N 6.205 126.215 120.500 -0.817 0.000 2.514 130 R HA 0.537 4.877 4.340 0.000 0.000 0.296 130 R C -2.626 173.026 176.300 -1.081 0.000 1.012 130 R CA -1.615 54.032 56.100 -0.755 0.000 0.897 130 R CB 2.004 32.082 30.300 -0.370 0.000 1.184 130 R HN 0.136 nan 8.270 nan 0.000 0.440 131 P HA 0.056 nan 4.420 nan 0.000 0.269 131 P C -0.820 176.247 177.300 -0.388 0.000 1.209 131 P CA -0.122 62.516 63.100 -0.770 0.000 0.776 131 P CB 0.672 32.092 31.700 -0.468 0.000 0.876 135 H N 3.027 122.038 119.070 -0.099 0.000 2.792 135 H HA 0.794 5.350 4.556 0.000 0.000 0.298 135 H C -0.112 175.131 175.328 -0.142 0.000 1.042 135 H CA -0.011 55.963 56.048 -0.124 0.000 1.300 135 H CB 1.307 31.011 29.762 -0.096 0.000 1.431 135 H HN 1.023 nan 8.280 nan 0.000 0.496 136 A N 5.068 127.928 122.820 0.066 0.000 2.303 136 A HA 0.348 4.668 4.320 0.000 0.000 0.317 136 A C -0.867 176.618 177.584 -0.165 0.000 1.149 136 A CA -0.608 51.417 52.037 -0.019 0.000 0.822 136 A CB 0.673 19.707 19.000 0.056 0.000 1.131 136 A HN 0.836 nan 8.150 nan 0.000 0.493 137 H N 1.456 120.572 119.070 0.077 0.000 2.589 137 H HA 0.364 4.920 4.556 0.000 0.000 0.335 137 H C -0.763 174.637 175.328 0.121 0.000 1.019 137 H CA 0.095 56.226 56.048 0.138 0.000 1.213 137 H CB 1.308 31.094 29.762 0.039 0.000 1.472 137 H HN 0.938 nan 8.280 nan 0.000 0.508 138 D N 0.655 121.252 120.400 0.327 0.000 9.143 138 D HA -0.243 4.397 4.640 0.000 0.000 0.348 138 D C 1.413 177.825 176.300 0.185 0.000 2.867 138 D CA 1.140 55.292 54.000 0.253 0.000 2.085 138 D CB -0.275 40.631 40.800 0.176 0.000 1.165 138 D HN 0.795 nan 8.370 nan 0.000 1.153 139 W N 0.294 121.683 121.300 0.150 0.000 2.342 139 W HA -0.208 4.452 4.660 0.000 0.000 0.297 139 W C 1.394 178.037 176.519 0.206 0.000 1.213 139 W CA 1.228 58.677 57.345 0.175 0.000 1.251 139 W CB -0.798 28.756 29.460 0.156 0.000 1.136 139 W HN 0.351 nan 8.180 nan 0.000 0.526 140 Q N 1.403 120.700 119.800 -0.838 0.000 2.291 140 Q HA -0.032 4.308 4.340 0.000 0.000 0.206 140 Q C 2.388 178.307 176.000 -0.134 0.000 0.976 140 Q CA 2.631 57.898 55.803 -0.894 0.000 0.875 140 Q CB -0.505 27.355 28.738 -1.463 0.000 0.927 140 Q HN 0.420 nan 8.270 nan 0.000 0.450 141 A N -0.684 122.115 122.820 -0.035 0.000 2.469 141 A HA 0.615 4.935 4.320 0.000 0.000 0.245 141 A C 0.882 178.527 177.584 0.102 0.000 1.221 141 A CA 0.176 52.247 52.037 0.057 0.000 0.946 141 A CB 0.104 19.135 19.000 0.051 0.000 1.049 141 A HN 0.276 nan 8.150 nan 0.000 0.529 145 P HA 0.114 nan 4.420 nan 0.000 0.219 145 P C 1.516 178.830 177.300 0.024 0.000 1.150 145 P CA 0.487 63.609 63.100 0.037 0.000 0.814 145 P CB -0.132 31.583 31.700 0.024 0.000 0.787 146 V N -1.478 118.450 119.914 0.024 0.000 2.233 146 V HA -0.224 3.896 4.120 0.000 0.000 0.247 146 V C 1.486 177.606 176.094 0.044 0.000 1.050 146 V CA 1.468 63.776 62.300 0.013 0.000 1.010 146 V CB -1.112 30.670 31.823 -0.069 0.000 0.637 146 V HN 0.011 nan 8.190 nan 0.000 0.444 150 Y N 1.185 121.503 120.300 0.031 0.000 2.466 150 Y HA 0.615 5.165 4.550 0.000 0.000 0.272 150 Y C 0.863 176.815 175.900 0.086 0.000 1.169 150 Y CA 0.239 58.366 58.100 0.045 0.000 1.285 150 Y CB 0.367 38.819 38.460 -0.013 0.000 1.078 150 Y HN 0.240 nan 8.280 nan 0.000 0.523 151 A N 0.383 123.310 122.820 0.179 0.000 2.322 151 A HA 0.111 4.431 4.320 0.000 0.000 0.269 151 A C 1.563 179.211 177.584 0.107 0.000 1.094 151 A CA -0.266 51.861 52.037 0.150 0.000 0.807 151 A CB 0.385 19.459 19.000 0.124 0.000 1.047 151 A HN 0.464 nan 8.150 nan 0.000 0.487 152 E N 0.850 121.109 120.200 0.098 0.000 2.058 152 E HA -0.128 4.223 4.350 0.000 0.000 0.194 152 E C 0.157 176.788 176.600 0.052 0.000 0.997 152 E CA 1.485 57.931 56.400 0.076 0.000 0.801 152 E CB -0.131 29.610 29.700 0.069 0.000 0.746 152 E HN 0.732 nan 8.360 nan 0.000 0.450 153 T N 4.129 118.710 114.554 0.044 0.000 2.888 153 T HA 0.090 4.441 4.350 0.000 0.000 0.301 153 T C -2.261 172.448 174.700 0.015 0.000 1.001 153 T CA -1.041 61.074 62.100 0.025 0.000 1.147 153 T CB 0.978 69.856 68.868 0.018 0.000 0.931 153 T HN 0.202 nan 8.240 nan 0.000 0.541 154 P HA 0.074 nan 4.420 nan 0.000 0.268 154 P C 0.291 177.583 177.300 -0.013 0.000 1.204 154 P CA -0.373 62.724 63.100 -0.005 0.000 0.768 154 P CB 0.526 32.222 31.700 -0.007 0.000 0.842 155 E N 3.955 124.143 120.200 -0.019 0.000 2.418 155 E HA 0.160 4.511 4.350 0.000 0.000 0.261 155 E C 0.266 176.847 176.600 -0.032 0.000 1.070 155 E CA -0.596 55.790 56.400 -0.023 0.000 0.931 155 E CB 0.488 30.171 29.700 -0.029 0.000 0.954 155 E HN 0.444 nan 8.360 nan 0.000 0.439 156 I N -2.227 118.319 120.570 -0.040 0.000 2.918 156 I HA 0.462 4.632 4.170 0.000 0.000 0.316 156 I C -2.323 173.766 176.117 -0.046 0.000 1.001 156 I CA -3.111 58.158 61.300 -0.052 0.000 1.142 156 I CB 0.547 38.502 38.000 -0.076 0.000 1.356 156 I HN 0.278 nan 8.210 nan 0.000 0.524 157 P HA 0.120 nan 4.420 nan 0.000 0.269 157 P C -1.066 176.204 177.300 -0.051 0.000 1.209 157 P CA -0.049 63.024 63.100 -0.044 0.000 0.776 157 P CB 0.702 32.376 31.700 -0.044 0.000 0.876 158 S N 2.171 117.849 115.700 -0.037 0.000 2.538 158 S HA 0.684 5.154 4.470 0.000 0.000 0.288 158 S C -1.197 173.387 174.600 -0.027 0.000 1.108 158 S CA -0.842 57.339 58.200 -0.031 0.000 0.971 158 S CB 1.117 64.312 63.200 -0.008 0.000 1.041 158 S HN 0.305 nan 8.310 nan 0.000 0.483 159 L N 2.963 124.161 121.223 -0.041 0.000 2.333 159 L HA 0.822 5.162 4.340 0.000 0.000 0.280 159 L C -1.529 175.357 176.870 0.027 0.000 1.004 159 L CA -0.860 53.952 54.840 -0.048 0.000 0.820 159 L CB 1.569 43.516 42.059 -0.186 0.000 1.247 159 L HN 0.840 nan 8.230 nan 0.000 0.416 160 L N 4.682 125.937 121.223 0.054 0.000 2.325 160 L HA 0.673 5.013 4.340 0.000 0.000 0.281 160 L C -0.560 176.376 176.870 0.111 0.000 1.004 160 L CA 0.291 55.185 54.840 0.090 0.000 0.823 160 L CB 1.712 43.817 42.059 0.077 0.000 1.236 160 L HN 0.731 nan 8.230 nan 0.000 0.415 161 T N 6.356 120.996 114.554 0.142 0.000 2.824 161 T HA 0.601 4.951 4.350 0.000 0.000 0.280 161 T C -0.011 174.752 174.700 0.106 0.000 0.995 161 T CA -0.146 62.038 62.100 0.141 0.000 1.009 161 T CB 0.845 69.866 68.868 0.255 0.000 0.955 161 T HN 0.438 nan 8.240 nan 0.000 0.452 162 I N 3.396 123.997 120.570 0.051 0.000 2.336 162 I HA 0.332 4.503 4.170 0.000 0.000 0.292 162 I C 0.980 177.115 176.117 0.031 0.000 0.991 162 I CA -0.716 60.652 61.300 0.113 0.000 1.227 162 I CB 1.197 39.277 38.000 0.133 0.000 1.366 162 I HN 0.780 nan 8.210 nan 0.000 0.466 163 H N 4.008 123.214 119.070 0.228 0.000 2.430 163 H HA 0.245 4.801 4.556 0.000 0.000 0.297 163 H C -0.034 175.399 175.328 0.175 0.000 1.016 163 H CA 0.281 56.447 56.048 0.196 0.000 1.294 163 H CB 0.786 30.656 29.762 0.179 0.000 1.465 163 H HN 0.501 nan 8.280 nan 0.000 0.547 164 N N 1.551 120.436 118.700 0.308 0.000 2.776 164 N HA 0.125 4.865 4.740 0.000 0.000 0.245 164 N C 0.587 176.142 175.510 0.075 0.000 1.121 164 N CA 0.012 53.139 53.050 0.128 0.000 0.852 164 N CB 1.992 40.531 38.487 0.087 0.000 1.142 164 N HN 0.232 nan 8.380 nan 0.000 0.514 165 I N 1.128 121.776 120.570 0.130 0.000 2.916 165 I HA -0.194 3.976 4.170 0.000 0.000 0.267 165 I C 1.884 177.991 176.117 -0.017 0.000 1.263 165 I CA 0.775 62.136 61.300 0.102 0.000 1.471 165 I CB 0.333 38.431 38.000 0.163 0.000 1.089 165 I HN 0.406 nan 8.210 nan 0.000 0.468 166 A N 0.304 123.005 122.820 -0.197 0.000 2.067 166 A HA 0.011 4.331 4.320 0.000 0.000 0.217 166 A C 0.466 177.949 177.584 -0.167 0.000 1.156 166 A CA 0.473 52.350 52.037 -0.267 0.000 0.683 166 A CB -0.273 18.464 19.000 -0.438 0.000 0.808 166 A HN 0.328 nan 8.150 nan 0.000 0.455 167 F N 0.624 120.586 119.950 0.021 0.000 2.334 167 F HA 0.399 4.926 4.527 0.000 0.000 0.367 167 F C 0.944 176.648 175.800 -0.161 0.000 1.115 167 F CA -1.096 56.840 58.000 -0.106 0.000 1.116 167 F CB 0.905 39.949 39.000 0.075 0.000 1.230 167 F HN 0.246 nan 8.300 nan 0.000 0.484 168 Q N 1.531 121.217 119.800 -0.190 0.000 2.194 168 Q HA 0.271 4.612 4.340 0.000 0.000 0.214 168 Q C 1.134 176.923 176.000 -0.351 0.000 0.838 168 Q CA 0.047 55.738 55.803 -0.187 0.000 0.972 168 Q CB 1.134 29.761 28.738 -0.184 0.000 1.131 168 Q HN 0.917 nan 8.270 nan 0.000 0.498 169 G N 2.402 110.642 108.800 -0.933 0.000 2.350 169 G HA2 -0.326 3.634 3.960 0.000 0.000 0.298 169 G HA3 -0.326 3.634 3.960 0.000 0.000 0.298 169 G C -0.364 173.903 174.900 -1.055 0.000 1.037 169 G CA 0.304 44.755 45.100 -1.081 0.000 1.074 169 G HN 0.389 nan 8.290 nan 0.000 0.511 170 Q N -0.721 118.417 119.800 -1.104 0.000 2.303 170 Q HA 0.703 5.044 4.340 0.000 0.000 0.257 170 Q C -0.448 174.962 176.000 -0.983 0.000 0.941 170 Q CA -0.496 54.886 55.803 -0.703 0.000 0.931 170 Q CB 0.499 29.042 28.738 -0.325 0.000 1.215 170 Q HN 0.285 nan 8.270 nan 0.000 0.437 171 F N 0.087 119.953 119.950 -0.141 0.000 2.620 171 F HA 0.512 5.040 4.527 0.000 0.000 0.320 171 F C 0.746 176.507 175.800 -0.066 0.000 1.069 171 F CA -0.920 57.003 58.000 -0.129 0.000 0.953 171 F CB 1.207 40.081 39.000 -0.211 0.000 1.322 171 F HN 0.564 nan 8.300 nan 0.000 0.479 172 G N 0.129 109.007 108.800 0.129 0.000 2.414 172 G HA2 0.353 4.314 3.960 0.000 0.000 0.236 172 G HA3 0.353 4.314 3.960 0.000 0.000 0.236 172 G C 0.709 175.619 174.900 0.017 0.000 1.293 172 G CA 0.092 45.220 45.100 0.046 0.000 0.869 172 G HN 0.979 nan 8.290 nan 0.000 0.556 173 A N 2.282 125.114 122.820 0.019 0.000 2.125 173 A HA -0.113 4.207 4.320 0.000 0.000 0.219 173 A C 2.212 179.722 177.584 -0.124 0.000 1.156 173 A CA 1.462 53.469 52.037 -0.050 0.000 0.671 173 A CB -0.325 18.591 19.000 -0.139 0.000 0.794 173 A HN 0.804 nan 8.150 nan 0.000 0.459 174 N N 1.196 119.827 118.700 -0.115 0.000 2.585 174 N HA -0.145 4.596 4.740 0.000 0.000 0.188 174 N C 1.340 176.732 175.510 -0.197 0.000 1.102 174 N CA 1.454 54.428 53.050 -0.127 0.000 0.920 174 N CB -0.696 37.735 38.487 -0.093 0.000 0.963 174 N HN 0.795 nan 8.380 nan 0.000 0.447 175 I N -4.402 115.976 120.570 -0.321 0.000 3.419 175 I HA 0.145 4.315 4.170 0.000 0.000 0.286 175 I C 1.914 177.828 176.117 -0.338 0.000 1.268 175 I CA -0.262 60.664 61.300 -0.623 0.000 1.414 175 I CB -0.405 36.766 38.000 -1.381 0.000 1.074 175 I HN -0.232 nan 8.210 nan 0.000 0.457 176 F N 3.387 123.184 119.950 -0.256 0.000 2.091 176 F HA -0.310 4.217 4.527 0.000 0.000 0.299 176 F C 2.759 178.505 175.800 -0.090 0.000 1.103 176 F CA 2.267 60.177 58.000 -0.150 0.000 1.228 176 F CB -0.439 38.408 39.000 -0.254 0.000 0.984 176 F HN 0.321 nan 8.300 nan 0.000 0.477 177 S N -0.721 114.898 115.700 -0.135 0.000 2.500 177 S HA -0.132 4.338 4.470 0.000 0.000 0.239 177 S C 1.584 176.099 174.600 -0.140 0.000 0.989 177 S CA 0.783 58.898 58.200 -0.142 0.000 0.951 177 S CB -0.474 62.715 63.200 -0.018 0.000 0.759 177 S HN 0.357 nan 8.310 nan 0.000 0.523 178 K N 0.810 121.139 120.400 -0.118 0.000 2.374 178 K HA 0.375 4.696 4.320 0.000 0.000 0.196 178 K C 1.278 177.937 176.600 0.099 0.000 1.023 178 K CA 0.066 56.378 56.287 0.043 0.000 1.103 178 K CB -0.202 32.418 32.500 0.201 0.000 0.848 178 K HN 0.441 nan 8.250 nan 0.000 0.528 179 L N 0.620 121.805 121.223 -0.063 0.000 2.554 179 L HA 0.161 4.502 4.340 0.000 0.000 0.226 179 L C 0.531 177.439 176.870 0.062 0.000 1.137 179 L CA 0.140 55.001 54.840 0.035 0.000 0.863 179 L CB -0.444 41.558 42.059 -0.095 0.000 0.985 179 L HN 0.091 nan 8.230 nan 0.000 0.451 180 A N 0.731 123.526 122.820 -0.042 0.000 2.734 180 A HA -0.182 4.138 4.320 0.000 0.000 0.296 180 A C -0.229 177.377 177.584 0.038 0.000 1.474 180 A CA 0.611 52.660 52.037 0.021 0.000 0.735 180 A CB -2.107 16.943 19.000 0.083 0.000 1.062 180 A HN 0.335 nan 8.150 nan 0.000 0.463 181 L N -0.730 120.402 121.223 -0.151 0.000 2.388 181 L HA 0.620 4.960 4.340 0.000 0.000 0.264 181 L C -2.156 174.658 176.870 -0.093 0.000 0.998 181 L CA -2.508 52.240 54.840 -0.152 0.000 0.817 181 L CB 2.103 43.981 42.059 -0.302 0.000 1.338 181 L HN 0.169 nan 8.230 nan 0.000 0.414 182 P HA 0.098 nan 4.420 nan 0.000 0.269 182 P C 0.216 177.632 177.300 0.193 0.000 1.215 182 P CA -0.190 62.976 63.100 0.110 0.000 0.780 182 P CB 0.848 32.680 31.700 0.220 0.000 0.898 183 A N 2.622 125.619 122.820 0.296 0.000 1.917 183 A HA -0.253 4.067 4.320 0.000 0.000 0.219 183 A C 1.810 179.517 177.584 0.205 0.000 1.182 183 A CA 1.925 54.146 52.037 0.306 0.000 0.633 183 A CB -1.612 17.513 19.000 0.207 0.000 0.819 183 A HN 0.813 nan 8.150 nan 0.000 0.448 184 H N -1.130 117.973 119.070 0.055 0.000 2.561 184 H HA 0.297 4.853 4.556 0.000 0.000 0.278 184 H C 1.704 177.012 175.328 -0.034 0.000 1.014 184 H CA 1.006 57.072 56.048 0.030 0.000 1.211 184 H CB -0.817 28.992 29.762 0.079 0.000 1.365 184 H HN 0.401 nan 8.280 nan 0.000 0.594 185 A N 0.872 123.396 122.820 -0.493 0.000 2.119 185 A HA -0.025 4.295 4.320 0.000 0.000 0.217 185 A C 0.879 178.363 177.584 -0.167 0.000 1.153 185 A CA 0.012 51.636 52.037 -0.687 0.000 0.692 185 A CB -0.814 17.625 19.000 -0.935 0.000 0.799 185 A HN 0.327 nan 8.150 nan 0.000 0.458 186 F N 0.733 120.474 119.950 -0.348 0.000 2.467 186 F HA 0.534 5.061 4.527 0.001 0.000 0.349 186 F C 0.571 176.229 175.800 -0.237 0.000 1.182 186 F CA 0.076 57.803 58.000 -0.455 0.000 1.279 186 F CB -0.179 38.184 39.000 -1.061 0.000 1.626 186 F HN 0.155 nan 8.300 nan 0.000 0.596 190 G N 0.956 109.789 108.800 0.055 0.000 3.414 190 G HA2 0.446 4.406 3.960 0.000 0.000 0.189 190 G HA3 0.446 4.406 3.960 0.000 0.000 0.189 190 G C 0.712 175.641 174.900 0.048 0.000 1.329 190 G CA -0.135 45.032 45.100 0.112 0.000 0.851 190 G HN 0.176 nan 8.290 nan 0.000 0.671 191 I N -1.265 119.328 120.570 0.038 0.000 3.875 191 I HA 0.368 4.539 4.170 0.000 0.000 0.329 191 I C 0.330 176.430 176.117 -0.028 0.000 1.295 191 I CA -0.004 61.346 61.300 0.084 0.000 1.129 191 I CB 0.376 38.520 38.000 0.241 0.000 1.008 191 I HN 0.059 nan 8.210 nan 0.000 0.413 192 E N 2.199 122.192 120.200 -0.345 0.000 2.338 192 E HA 0.031 4.382 4.350 0.000 0.000 0.272 192 E C -1.845 174.657 176.600 -0.163 0.000 1.029 192 E CA -0.145 55.874 56.400 -0.635 0.000 0.872 192 E CB 0.972 29.942 29.700 -1.218 0.000 1.015 192 E HN 0.397 nan 8.360 nan 0.000 0.417 193 Y N 5.194 125.377 120.300 -0.196 0.000 2.317 193 Y HA 0.135 4.685 4.550 0.000 0.000 0.329 193 Y C -1.194 174.729 175.900 0.038 0.000 1.101 193 Y CA -0.638 57.404 58.100 -0.097 0.000 1.228 193 Y CB 0.076 38.553 38.460 0.029 0.000 1.123 193 Y HN 0.622 nan 8.280 nan 0.000 0.457 194 Y N 4.534 124.663 120.300 -0.286 0.000 3.589 194 Y HA -0.405 4.145 4.550 0.000 0.000 0.218 194 Y C 0.973 176.827 175.900 -0.076 0.000 1.234 194 Y CA 1.389 59.345 58.100 -0.240 0.000 1.576 194 Y CB -1.761 36.481 38.460 -0.364 0.000 1.487 194 Y HN 0.911 nan 8.280 nan 0.000 0.616 195 N N -1.817 116.914 118.700 0.052 0.000 2.909 195 N HA -0.216 4.524 4.740 0.000 0.000 0.242 195 N C -0.268 175.444 175.510 0.338 0.000 0.975 195 N CA 0.953 54.120 53.050 0.196 0.000 0.921 195 N CB -0.336 38.243 38.487 0.154 0.000 1.112 195 N HN 0.477 nan 8.380 nan 0.000 0.581 196 D N -0.141 120.425 120.400 0.277 0.000 2.569 196 D HA 0.484 5.124 4.640 0.000 0.000 0.266 196 D C 0.128 176.662 176.300 0.390 0.000 1.164 196 D CA -0.321 53.853 54.000 0.290 0.000 1.071 196 D CB 1.433 42.355 40.800 0.203 0.000 1.183 196 D HN -0.196 nan 8.370 nan 0.000 0.613 197 V N 0.383 120.512 119.914 0.359 0.000 2.472 197 V HA 0.411 4.531 4.120 0.000 0.000 0.290 197 V C -0.059 176.195 176.094 0.267 0.000 1.037 197 V CA -0.194 62.352 62.300 0.410 0.000 0.908 197 V CB 1.587 33.688 31.823 0.463 0.000 0.985 197 V HN 0.469 nan 8.190 nan 0.000 0.454 198 S N 4.370 120.229 115.700 0.264 0.000 2.774 198 S HA 0.467 4.937 4.470 0.000 0.000 0.297 198 S C 0.648 175.447 174.600 0.331 0.000 1.143 198 S CA -0.614 57.659 58.200 0.121 0.000 1.090 198 S CB 0.384 63.521 63.200 -0.106 0.000 1.019 198 S HN 0.570 nan 8.310 nan 0.000 0.482 199 F N 2.488 122.573 119.950 0.224 0.000 2.095 199 F HA -0.143 4.384 4.527 0.000 0.000 0.298 199 F C 2.034 177.960 175.800 0.209 0.000 1.104 199 F CA 0.646 58.828 58.000 0.303 0.000 1.232 199 F CB -0.012 39.315 39.000 0.544 0.000 0.987 199 F HN 0.529 nan 8.300 nan 0.000 0.475 200 L N 0.909 122.349 121.223 0.361 0.000 2.093 200 L HA -0.188 4.153 4.340 0.000 0.000 0.208 200 L C 2.350 179.277 176.870 0.095 0.000 1.085 200 L CA 1.729 56.704 54.840 0.225 0.000 0.755 200 L CB -0.830 41.335 42.059 0.175 0.000 0.904 200 L HN -0.117 nan 8.230 nan 0.000 0.435 201 K N -0.169 120.228 120.400 -0.006 0.000 2.057 201 K HA -0.093 4.227 4.320 0.000 0.000 0.206 201 K C 1.962 178.582 176.600 0.033 0.000 1.050 201 K CA 1.414 57.662 56.287 -0.064 0.000 0.935 201 K CB -0.746 31.616 32.500 -0.230 0.000 0.715 201 K HN 0.468 nan 8.250 nan 0.000 0.439 202 G N 0.248 109.106 108.800 0.096 0.000 2.446 202 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 202 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 202 G C 1.691 176.643 174.900 0.087 0.000 1.168 202 G CA 1.146 46.311 45.100 0.109 0.000 0.771 202 G HN 0.484 nan 8.290 nan 0.000 0.551 203 G N 0.877 109.739 108.800 0.103 0.000 2.440 203 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 203 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 203 G C 1.812 176.747 174.900 0.058 0.000 1.154 203 G CA 0.769 45.920 45.100 0.085 0.000 0.767 203 G HN 0.426 nan 8.290 nan 0.000 0.552 204 L N -0.051 121.204 121.223 0.053 0.000 2.191 204 L HA -0.105 4.235 4.340 0.000 0.000 0.212 204 L C 3.143 180.021 176.870 0.013 0.000 1.103 204 L CA 0.838 55.694 54.840 0.028 0.000 0.769 204 L CB -0.263 41.807 42.059 0.018 0.000 0.908 204 L HN 0.205 nan 8.230 nan 0.000 0.438 205 Q N -0.496 119.317 119.800 0.021 0.000 2.096 205 Q HA -0.117 4.223 4.340 0.000 0.000 0.197 205 Q C 2.266 178.267 176.000 0.002 0.000 0.964 205 Q CA 2.055 57.867 55.803 0.014 0.000 0.838 205 Q CB -0.147 28.609 28.738 0.029 0.000 0.906 205 Q HN 0.608 nan 8.270 nan 0.000 0.444 206 T N -2.671 111.885 114.554 0.004 0.000 3.060 206 T HA 0.451 4.801 4.350 0.000 0.000 0.249 206 T C 0.710 175.399 174.700 -0.018 0.000 1.079 206 T CA 0.208 62.294 62.100 -0.022 0.000 1.013 206 T CB 0.246 69.090 68.868 -0.039 0.000 0.975 206 T HN 0.150 nan 8.240 nan 0.000 0.518 207 A N 1.377 124.196 122.820 -0.001 0.000 2.386 207 A HA 0.517 4.837 4.320 0.000 0.000 0.248 207 A C 1.570 179.149 177.584 -0.009 0.000 1.082 207 A CA -0.140 51.898 52.037 0.002 0.000 0.789 207 A CB 0.195 19.206 19.000 0.018 0.000 1.025 207 A HN 0.313 nan 8.150 nan 0.000 0.490 208 T N 0.787 115.335 114.554 -0.008 0.000 2.857 208 T HA 0.289 4.640 4.350 0.000 0.000 0.266 208 T C 0.795 175.495 174.700 0.000 0.000 1.048 208 T CA 1.602 63.698 62.100 -0.007 0.000 1.139 208 T CB -0.167 68.697 68.868 -0.008 0.000 0.874 208 T HN 1.204 nan 8.240 nan 0.000 0.455 209 A N 0.297 123.124 122.820 0.011 0.000 2.572 209 A HA 0.759 5.079 4.320 0.000 0.000 0.295 209 A C -1.450 176.162 177.584 0.046 0.000 1.072 209 A CA -0.871 51.191 52.037 0.042 0.000 0.691 209 A CB 1.206 20.264 19.000 0.096 0.000 1.291 209 A HN 0.263 nan 8.150 nan 0.000 0.404 210 L N 1.105 122.359 121.223 0.052 0.000 2.319 210 L HA 0.881 5.221 4.340 0.000 0.000 0.267 210 L C 0.296 177.220 176.870 0.090 0.000 1.011 210 L CA -0.675 54.191 54.840 0.043 0.000 0.818 210 L CB 2.140 44.192 42.059 -0.012 0.000 1.316 210 L HN 0.971 nan 8.230 nan 0.000 0.432 211 S N -0.343 115.407 115.700 0.084 0.000 2.565 211 S HA 0.693 5.163 4.470 0.000 0.000 0.269 211 S C -0.955 173.694 174.600 0.082 0.000 1.153 211 S CA -0.594 57.664 58.200 0.098 0.000 0.835 211 S CB 2.396 65.677 63.200 0.135 0.000 1.122 211 S HN 0.690 nan 8.310 nan 0.000 0.462 212 T N -0.321 114.277 114.554 0.074 0.000 2.778 212 T HA 0.524 4.874 4.350 0.000 0.000 0.293 212 T C 0.572 175.333 174.700 0.101 0.000 1.144 212 T CA 0.026 62.182 62.100 0.093 0.000 1.010 212 T CB 1.264 70.220 68.868 0.147 0.000 1.325 212 T HN 1.722 nan 8.240 nan 0.000 0.515 213 V N 1.324 121.302 119.914 0.107 0.000 3.611 213 V HA 0.457 4.577 4.120 0.000 0.000 0.281 213 V C 0.278 176.379 176.094 0.011 0.000 1.247 213 V CA 0.576 62.921 62.300 0.075 0.000 1.198 213 V CB -1.855 30.000 31.823 0.054 0.000 0.977 213 V HN 0.879 nan 8.190 nan 0.000 0.445 214 S N -2.833 112.880 115.700 0.022 0.000 2.580 214 S HA 0.491 4.961 4.470 0.000 0.000 0.281 214 S C -2.707 171.882 174.600 -0.018 0.000 1.129 214 S CA -0.467 57.715 58.200 -0.029 0.000 0.862 214 S CB 1.457 64.616 63.200 -0.068 0.000 1.090 214 S HN 0.014 nan 8.310 nan 0.000 0.451 215 P HA -0.018 nan 4.420 nan 0.000 0.216 215 P C 1.399 178.667 177.300 -0.053 0.000 1.150 215 P CA 1.398 64.467 63.100 -0.052 0.000 0.837 215 P CB 0.048 31.712 31.700 -0.061 0.000 0.786 216 S N -2.193 113.473 115.700 -0.056 0.000 2.414 216 S HA -0.126 4.344 4.470 0.000 0.000 0.227 216 S C 1.745 176.309 174.600 -0.060 0.000 1.022 216 S CA 0.490 58.650 58.200 -0.067 0.000 0.958 216 S CB -0.988 62.160 63.200 -0.086 0.000 0.797 216 S HN 0.139 nan 8.310 nan 0.000 0.493 217 Y N 2.485 122.677 120.300 -0.180 0.000 2.293 217 Y HA 0.021 4.571 4.550 0.000 0.000 0.291 217 Y C 2.276 178.102 175.900 -0.122 0.000 1.137 217 Y CA 0.467 58.445 58.100 -0.203 0.000 1.202 217 Y CB -0.732 37.608 38.460 -0.200 0.000 0.990 217 Y HN 0.225 nan 8.280 nan 0.000 0.537 218 A N -0.024 122.721 122.820 -0.125 0.000 1.933 218 A HA -0.147 4.173 4.320 0.000 0.000 0.218 218 A C 2.132 179.616 177.584 -0.167 0.000 1.175 218 A CA 1.807 53.749 52.037 -0.158 0.000 0.628 218 A CB -0.410 18.537 19.000 -0.087 0.000 0.814 218 A HN 0.440 nan 8.150 nan 0.000 0.444 219 E N 0.047 120.169 120.200 -0.131 0.000 2.076 219 E HA -0.130 4.221 4.350 0.000 0.000 0.190 219 E C 1.897 178.443 176.600 -0.091 0.000 0.979 219 E CA 1.138 57.482 56.400 -0.093 0.000 0.807 219 E CB -0.394 29.267 29.700 -0.064 0.000 0.761 219 E HN 0.773 nan 8.360 nan 0.000 0.454 220 E N 0.936 121.049 120.200 -0.144 0.000 2.118 220 E HA -0.153 4.197 4.350 0.000 0.000 0.195 220 E C 2.132 178.718 176.600 -0.022 0.000 0.992 220 E CA 1.065 57.417 56.400 -0.081 0.000 0.804 220 E CB -0.375 29.096 29.700 -0.381 0.000 0.741 220 E HN 0.393 nan 8.360 nan 0.000 0.458 221 I N -1.497 118.926 120.570 -0.246 0.000 3.550 221 I HA -0.035 4.135 4.170 0.000 0.000 0.295 221 I C 1.451 177.532 176.117 -0.058 0.000 1.291 221 I CA 0.586 61.786 61.300 -0.167 0.000 1.298 221 I CB -0.075 37.727 38.000 -0.329 0.000 1.026 221 I HN 0.002 nan 8.210 nan 0.000 0.491 222 L N 1.201 122.402 121.223 -0.037 0.000 2.567 222 L HA 0.167 4.507 4.340 0.000 0.000 0.225 222 L C 1.152 178.035 176.870 0.021 0.000 1.119 222 L CA 0.236 55.069 54.840 -0.012 0.000 0.871 222 L CB -0.178 41.868 42.059 -0.022 0.000 1.036 222 L HN 0.475 nan 8.230 nan 0.000 0.459 223 T N -4.547 110.039 114.554 0.053 0.000 2.945 223 T HA 0.549 4.900 4.350 0.000 0.000 0.286 223 T C 1.102 175.833 174.700 0.053 0.000 1.025 223 T CA -0.133 62.005 62.100 0.063 0.000 1.039 223 T CB 2.469 71.398 68.868 0.102 0.000 1.068 223 T HN 0.008 nan 8.240 nan 0.000 0.497 224 A N 0.360 123.191 122.820 0.018 0.000 1.972 224 A HA -0.047 4.273 4.320 0.000 0.000 0.219 224 A C 2.139 179.686 177.584 -0.063 0.000 1.169 224 A CA 1.775 53.807 52.037 -0.009 0.000 0.635 224 A CB -1.094 17.895 19.000 -0.017 0.000 0.810 224 A HN 1.027 nan 8.150 nan 0.000 0.446 225 E N -1.982 118.146 120.200 -0.119 0.000 2.265 225 E HA -0.161 4.189 4.350 0.000 0.000 0.196 225 E C 0.485 176.715 176.600 -0.617 0.000 0.996 225 E CA 1.180 57.357 56.400 -0.371 0.000 0.832 225 E CB -0.049 29.387 29.700 -0.440 0.000 0.756 225 E HN 0.686 nan 8.360 nan 0.000 0.491 226 F N -1.753 118.224 119.950 0.045 0.000 2.925 226 F HA 0.303 4.830 4.527 0.000 0.000 0.355 226 F C 1.027 176.839 175.800 0.020 0.000 1.073 226 F CA -0.040 58.004 58.000 0.074 0.000 1.127 226 F CB 0.400 39.472 39.000 0.120 0.000 1.123 226 F HN -0.071 nan 8.300 nan 0.000 0.551 230 L N 2.245 123.562 121.223 0.156 0.000 2.591 230 L HA 0.159 4.499 4.340 0.000 0.000 0.228 230 L C 2.685 179.603 176.870 0.080 0.000 1.133 230 L CA 0.739 55.648 54.840 0.115 0.000 0.880 230 L CB 0.043 42.116 42.059 0.022 0.000 1.033 230 L HN 0.347 nan 8.230 nan 0.000 0.450 231 E N 0.873 121.116 120.200 0.072 0.000 2.114 231 E HA -0.234 4.117 4.350 0.000 0.000 0.199 231 E C 1.988 178.613 176.600 0.042 0.000 1.008 231 E CA 1.750 58.176 56.400 0.043 0.000 0.810 231 E CB -0.639 29.086 29.700 0.042 0.000 0.739 231 E HN 0.413 nan 8.360 nan 0.000 0.456 232 G N 1.616 110.454 108.800 0.062 0.000 2.421 232 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 232 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 232 G C 1.869 176.793 174.900 0.040 0.000 1.171 232 G CA 1.502 46.631 45.100 0.049 0.000 0.775 232 G HN 0.237 nan 8.290 nan 0.000 0.543 233 V N 1.369 121.316 119.914 0.055 0.000 2.295 233 V HA -0.167 3.954 4.120 0.000 0.000 0.246 233 V C 2.809 178.911 176.094 0.013 0.000 1.049 233 V CA 1.664 63.986 62.300 0.037 0.000 1.024 233 V CB -0.434 31.416 31.823 0.046 0.000 0.648 233 V HN 0.400 nan 8.190 nan 0.000 0.447 234 I N 0.765 121.339 120.570 0.007 0.000 2.252 234 I HA -0.124 4.047 4.170 0.000 0.000 0.245 234 I C 2.666 178.769 176.117 -0.024 0.000 1.102 234 I CA 1.613 62.901 61.300 -0.019 0.000 1.385 234 I CB -1.115 36.869 38.000 -0.026 0.000 1.064 234 I HN 0.410 nan 8.210 nan 0.000 0.414 235 G N 0.956 109.753 108.800 -0.005 0.000 2.442 235 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 235 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 235 G C 1.756 176.668 174.900 0.020 0.000 1.141 235 G CA 1.181 46.282 45.100 0.002 0.000 0.763 235 G HN 0.521 nan 8.290 nan 0.000 0.554 236 S N -0.270 115.445 115.700 0.026 0.000 2.547 236 S HA 0.066 4.537 4.470 0.000 0.000 0.235 236 S C 1.628 176.280 174.600 0.087 0.000 0.980 236 S CA 0.466 58.698 58.200 0.054 0.000 0.941 236 S CB 0.009 63.233 63.200 0.040 0.000 0.763 236 S HN 0.380 nan 8.310 nan 0.000 0.532 237 R N -0.156 120.337 120.500 -0.011 0.000 2.642 237 R HA 0.433 4.773 4.340 0.000 0.000 0.435 237 R C 1.346 177.460 176.300 -0.309 0.000 1.046 237 R CA 0.483 56.456 56.100 -0.211 0.000 1.103 237 R CB 0.100 30.289 30.300 -0.185 0.000 1.425 237 R HN 0.407 nan 8.270 nan 0.000 0.586 238 A N 1.552 124.314 122.820 -0.097 0.000 2.024 238 A HA -0.202 4.118 4.320 0.000 0.000 0.220 238 A C 1.748 179.258 177.584 -0.123 0.000 1.164 238 A CA 1.315 53.298 52.037 -0.090 0.000 0.643 238 A CB -0.672 18.321 19.000 -0.012 0.000 0.806 238 A HN 0.482 nan 8.150 nan 0.000 0.451 239 H N -0.682 118.342 119.070 -0.078 0.000 2.563 239 H HA 0.090 4.647 4.556 0.000 0.000 0.272 239 H C 0.891 176.155 175.328 -0.107 0.000 1.005 239 H CA 1.456 57.455 56.048 -0.082 0.000 1.171 239 H CB -0.844 28.890 29.762 -0.046 0.000 1.351 239 H HN 0.558 nan 8.280 nan 0.000 0.602 240 V N -1.802 117.863 119.914 -0.415 0.000 3.017 240 V HA 0.319 4.439 4.120 0.000 0.000 0.354 240 V C -0.158 175.741 176.094 -0.325 0.000 1.389 240 V CA -0.792 61.337 62.300 -0.285 0.000 1.163 240 V CB -0.149 31.547 31.823 -0.211 0.000 1.178 240 V HN 0.077 nan 8.190 nan 0.000 0.547 241 L N 2.023 122.988 121.223 -0.429 0.000 2.295 241 L HA 0.737 5.077 4.340 0.000 0.000 0.285 241 L C -0.484 176.043 176.870 -0.571 0.000 1.035 241 L CA 0.128 54.762 54.840 -0.344 0.000 0.806 241 L CB 0.881 42.814 42.059 -0.209 0.000 1.214 241 L HN 0.371 nan 8.230 nan 0.000 0.426 242 H N 3.045 122.074 119.070 -0.069 0.000 2.747 242 H HA 0.686 5.242 4.556 0.000 0.000 0.371 242 H C -0.628 174.650 175.328 -0.082 0.000 1.161 242 H CA -0.735 55.263 56.048 -0.084 0.000 1.167 242 H CB 2.163 31.861 29.762 -0.107 0.000 1.732 242 H HN 0.788 nan 8.280 nan 0.000 0.544 243 G N 1.503 110.313 108.800 0.018 0.000 2.626 243 G HA2 0.564 4.524 3.960 0.000 0.000 0.304 243 G HA3 0.564 4.524 3.960 0.000 0.000 0.304 243 G C -0.858 174.001 174.900 -0.069 0.000 1.385 243 G CA -0.444 44.645 45.100 -0.018 0.000 0.957 243 G HN 0.464 nan 8.290 nan 0.000 0.504 244 I N 2.760 123.270 120.570 -0.100 0.000 2.468 244 I HA 0.173 4.343 4.170 0.000 0.000 0.284 244 I C 0.218 176.293 176.117 -0.070 0.000 1.038 244 I CA -0.954 60.239 61.300 -0.179 0.000 1.083 244 I CB 2.212 39.910 38.000 -0.503 0.000 1.223 244 I HN 0.136 nan 8.210 nan 0.000 0.443 245 V N 6.015 125.872 119.914 -0.096 0.000 2.814 245 V HA -0.070 4.050 4.120 0.000 0.000 0.307 245 V C 0.690 176.705 176.094 -0.132 0.000 1.089 245 V CA 0.207 62.437 62.300 -0.117 0.000 1.212 245 V CB -0.004 31.722 31.823 -0.162 0.000 0.912 245 V HN 0.661 nan 8.190 nan 0.000 0.497 246 N N 2.077 120.660 118.700 -0.195 0.000 2.483 246 N HA 0.423 5.163 4.740 0.000 0.000 0.269 246 N C 0.259 175.203 175.510 -0.943 0.000 1.209 246 N CA 0.319 53.112 53.050 -0.429 0.000 0.969 246 N CB 1.449 39.854 38.487 -0.136 0.000 1.173 246 N HN 0.849 nan 8.380 nan 0.000 0.475 247 G N -0.591 106.877 108.800 -2.220 0.000 2.613 247 G HA2 0.666 4.626 3.960 0.000 0.000 0.303 247 G HA3 0.666 4.626 3.960 0.000 0.000 0.303 247 G C -0.412 173.568 174.900 -1.534 0.000 1.312 247 G CA -0.405 43.609 45.100 -1.809 0.000 1.036 247 G HN 0.559 nan 8.290 nan 0.000 0.513 248 I N -3.431 116.701 120.570 -0.731 0.000 3.042 248 I HA 0.484 4.654 4.170 0.000 0.000 0.310 248 I C -1.031 175.230 176.117 0.240 0.000 1.117 248 I CA -1.272 59.959 61.300 -0.115 0.000 1.003 248 I CB 2.451 40.391 38.000 -0.101 0.000 1.228 248 I HN 0.268 nan 8.210 nan 0.000 0.443 249 D N 3.061 123.720 120.400 0.431 0.000 2.359 249 D HA 0.305 4.945 4.640 0.000 0.000 0.250 249 D C 0.795 177.331 176.300 0.394 0.000 1.264 249 D CA 0.181 54.435 54.000 0.423 0.000 0.911 249 D CB 1.533 42.576 40.800 0.405 0.000 1.056 249 D HN 0.797 nan 8.370 nan 0.000 0.499 250 A N 3.871 126.865 122.820 0.290 0.000 2.238 250 A HA -0.035 4.285 4.320 0.000 0.000 0.208 250 A C 1.483 179.199 177.584 0.221 0.000 1.177 250 A CA 0.328 52.518 52.037 0.255 0.000 0.804 250 A CB 0.240 19.341 19.000 0.169 0.000 0.823 250 A HN 0.479 nan 8.150 nan 0.000 0.482 251 D N -0.717 119.808 120.400 0.209 0.000 2.262 251 D HA 0.000 4.640 4.640 0.000 0.000 0.212 251 D C 1.909 178.296 176.300 0.144 0.000 0.964 251 D CA 0.863 54.952 54.000 0.148 0.000 0.875 251 D CB 0.206 41.079 40.800 0.122 0.000 0.996 251 D HN 0.218 nan 8.370 nan 0.000 0.497 252 V N 0.032 120.050 119.914 0.174 0.000 2.488 252 V HA -0.124 3.996 4.120 0.000 0.000 0.246 252 V C 0.350 176.424 176.094 -0.032 0.000 1.046 252 V CA 0.849 63.186 62.300 0.062 0.000 1.053 252 V CB -0.159 31.699 31.823 0.059 0.000 0.679 252 V HN 0.170 nan 8.190 nan 0.000 0.458 253 W N 1.653 123.041 121.300 0.147 0.000 2.243 253 W HA 0.493 5.154 4.660 0.000 0.000 0.331 253 W C 0.149 176.850 176.519 0.303 0.000 0.895 253 W CA -0.375 57.084 57.345 0.191 0.000 1.580 253 W CB 0.181 29.635 29.460 -0.011 0.000 1.568 253 W HN -0.015 nan 8.180 nan 0.000 0.372 254 N N 2.966 121.869 118.700 0.339 0.000 2.549 254 N HA 0.277 5.017 4.740 0.000 0.000 0.281 254 N C -2.089 173.306 175.510 -0.192 0.000 1.084 254 N CA -2.222 50.868 53.050 0.066 0.000 0.862 254 N CB 2.381 40.899 38.487 0.051 0.000 1.333 254 N HN -0.100 nan 8.380 nan 0.000 0.523 255 P HA -0.055 nan 4.420 nan 0.000 0.221 255 P C 0.758 177.702 177.300 -0.593 0.000 1.145 255 P CA 0.971 63.488 63.100 -0.971 0.000 0.795 255 P CB 0.356 31.086 31.700 -1.616 0.000 0.775 256 A N -0.884 121.709 122.820 -0.380 0.000 2.067 256 A HA -0.037 4.283 4.320 0.000 0.000 0.217 256 A C 1.978 179.496 177.584 -0.110 0.000 1.156 256 A CA 1.929 53.836 52.037 -0.217 0.000 0.683 256 A CB -1.191 17.719 19.000 -0.150 0.000 0.808 256 A HN 0.345 nan 8.150 nan 0.000 0.455 257 T N -4.387 110.118 114.554 -0.081 0.000 2.975 257 T HA 0.120 4.471 4.350 0.000 0.000 0.261 257 T C 0.273 174.988 174.700 0.026 0.000 0.984 257 T CA 0.203 62.292 62.100 -0.017 0.000 0.911 257 T CB -0.291 68.578 68.868 0.002 0.000 1.127 257 T HN 0.148 nan 8.240 nan 0.000 0.514 258 D N 3.126 123.531 120.400 0.009 0.000 2.583 258 D HA -0.102 4.538 4.640 0.000 0.000 0.232 258 D C 1.072 177.375 176.300 0.005 0.000 1.128 258 D CA 0.397 54.405 54.000 0.012 0.000 0.859 258 D CB 0.529 41.372 40.800 0.072 0.000 1.169 258 D HN 0.620 nan 8.370 nan 0.000 0.481 259 H N 3.026 122.038 119.070 -0.096 0.000 2.586 259 H HA 0.100 4.657 4.556 0.000 0.000 0.273 259 H C 1.278 176.539 175.328 -0.112 0.000 0.997 259 H CA -0.038 55.955 56.048 -0.092 0.000 1.177 259 H CB 0.007 29.712 29.762 -0.095 0.000 1.471 259 H HN 0.340 nan 8.280 nan 0.000 0.538 260 L N 1.709 122.613 121.223 -0.531 0.000 2.628 260 L HA 0.287 4.627 4.340 0.000 0.000 0.229 260 L C 0.859 177.635 176.870 -0.157 0.000 1.137 260 L CA -0.052 54.525 54.840 -0.439 0.000 0.909 260 L CB 0.047 41.633 42.059 -0.789 0.000 1.137 260 L HN 0.224 nan 8.230 nan 0.000 0.470 261 I N -5.805 114.743 120.570 -0.036 0.000 3.023 261 I HA 0.278 4.448 4.170 0.000 0.000 0.312 261 I C 1.305 177.489 176.117 0.112 0.000 1.056 261 I CA -0.795 60.566 61.300 0.101 0.000 1.033 261 I CB 1.310 39.438 38.000 0.215 0.000 1.233 261 I HN -0.085 nan 8.210 nan 0.000 0.462 262 H N 1.119 120.238 119.070 0.081 0.000 2.333 262 H HA 0.106 4.662 4.556 0.000 0.000 0.302 262 H C -0.517 174.858 175.328 0.078 0.000 1.075 262 H CA 1.496 57.586 56.048 0.070 0.000 1.348 262 H CB 0.496 30.300 29.762 0.070 0.000 1.393 262 H HN 0.726 nan 8.280 nan 0.000 0.509 263 D N -0.151 120.391 120.400 0.237 0.000 2.879 263 D HA 0.207 4.847 4.640 0.000 0.000 0.236 263 D C -0.943 175.499 176.300 0.237 0.000 1.171 263 D CA -0.537 53.576 54.000 0.189 0.000 0.868 263 D CB 1.615 42.540 40.800 0.208 0.000 1.598 263 D HN 0.198 nan 8.370 nan 0.000 0.497 264 N N 0.940 119.734 118.700 0.157 0.000 2.424 264 N HA 0.593 5.333 4.740 0.000 0.000 0.257 264 N C -0.981 174.660 175.510 0.219 0.000 1.250 264 N CA -0.179 52.938 53.050 0.112 0.000 0.946 264 N CB 0.677 39.166 38.487 0.003 0.000 1.175 264 N HN 0.531 nan 8.380 nan 0.000 0.477 265 Y N -3.105 117.177 120.300 -0.030 0.000 2.895 265 Y HA 0.664 5.214 4.550 0.000 0.000 0.339 265 Y C -1.023 174.845 175.900 -0.053 0.000 1.363 265 Y CA -1.274 56.809 58.100 -0.028 0.000 1.085 265 Y CB 0.595 39.047 38.460 -0.013 0.000 1.500 265 Y HN 0.564 nan 8.280 nan 0.000 0.442 266 S N -0.401 115.345 115.700 0.077 0.000 2.688 266 S HA 0.723 5.193 4.470 0.000 0.000 0.275 266 S C 0.478 175.146 174.600 0.114 0.000 1.175 266 S CA -0.532 57.657 58.200 -0.018 0.000 0.818 266 S CB 1.107 64.287 63.200 -0.034 0.000 1.157 266 S HN 1.680 nan 8.310 nan 0.000 0.482 267 A N 0.588 123.440 122.820 0.053 0.000 1.978 267 A HA 0.217 4.537 4.320 0.000 0.000 0.220 267 A C 2.124 179.741 177.584 0.054 0.000 1.170 267 A CA 2.043 54.115 52.037 0.059 0.000 0.636 267 A CB -1.524 17.488 19.000 0.020 0.000 0.810 267 A HN 1.594 nan 8.150 nan 0.000 0.448 268 A N -1.340 121.506 122.820 0.044 0.000 2.206 268 A HA 0.120 4.440 4.320 0.000 0.000 0.211 268 A C 0.951 178.564 177.584 0.048 0.000 1.158 268 A CA 1.076 53.134 52.037 0.036 0.000 0.761 268 A CB -0.296 18.718 19.000 0.023 0.000 0.801 268 A HN 0.456 nan 8.150 nan 0.000 0.473 269 N N -0.344 118.403 118.700 0.078 0.000 2.697 269 N HA 0.278 5.018 4.740 0.000 0.000 0.253 269 N C 0.186 175.751 175.510 0.090 0.000 1.604 269 N CA -0.237 52.860 53.050 0.078 0.000 0.772 269 N CB -0.117 38.419 38.487 0.082 0.000 1.267 269 N HN 0.145 nan 8.380 nan 0.000 0.510 270 L N -0.023 121.232 121.223 0.053 0.000 2.362 270 L HA -0.027 4.314 4.340 0.000 0.000 0.219 270 L C 2.118 178.953 176.870 -0.060 0.000 1.134 270 L CA 0.584 55.417 54.840 -0.011 0.000 0.807 270 L CB -0.122 41.945 42.059 0.014 0.000 0.927 270 L HN 0.274 nan 8.230 nan 0.000 0.447 271 K N 1.039 121.431 120.400 -0.014 0.000 2.044 271 K HA -0.211 4.109 4.320 0.000 0.000 0.210 271 K C 1.755 178.336 176.600 -0.033 0.000 1.049 271 K CA 1.621 57.899 56.287 -0.015 0.000 0.927 271 K CB -0.151 32.352 32.500 0.006 0.000 0.713 271 K HN 0.150 nan 8.250 nan 0.000 0.443 272 N N 0.171 118.858 118.700 -0.022 0.000 2.364 272 N HA -0.079 4.661 4.740 0.000 0.000 0.183 272 N C 1.328 176.775 175.510 -0.106 0.000 1.022 272 N CA 0.776 53.820 53.050 -0.010 0.000 0.883 272 N CB -0.008 38.530 38.487 0.086 0.000 0.965 272 N HN 0.205 nan 8.380 nan 0.000 0.438 273 R N 0.048 120.368 120.500 -0.300 0.000 2.120 273 R HA 0.032 4.372 4.340 0.000 0.000 0.234 273 R C 1.940 178.149 176.300 -0.150 0.000 1.123 273 R CA 1.046 56.901 56.100 -0.408 0.000 0.975 273 R CB -0.210 29.759 30.300 -0.552 0.000 0.866 273 R HN 0.180 nan 8.270 nan 0.000 0.446 274 A N 1.016 123.780 122.820 -0.092 0.000 2.024 274 A HA -0.133 4.187 4.320 0.000 0.000 0.220 274 A C 2.051 179.615 177.584 -0.032 0.000 1.164 274 A CA 1.123 53.135 52.037 -0.043 0.000 0.643 274 A CB -0.401 18.582 19.000 -0.027 0.000 0.806 274 A HN 0.202 nan 8.150 nan 0.000 0.451 275 L N -0.504 120.706 121.223 -0.022 0.000 2.156 275 L HA -0.139 4.202 4.340 0.000 0.000 0.208 275 L C 2.137 178.986 176.870 -0.035 0.000 1.095 275 L CA 0.929 55.763 54.840 -0.010 0.000 0.770 275 L CB -0.548 41.549 42.059 0.062 0.000 0.914 275 L HN 0.382 nan 8.230 nan 0.000 0.439 276 N N 0.349 119.055 118.700 0.010 0.000 2.270 276 N HA -0.172 4.568 4.740 0.000 0.000 0.181 276 N C 1.769 177.290 175.510 0.019 0.000 1.016 276 N CA 0.902 53.980 53.050 0.047 0.000 0.870 276 N CB -0.021 38.529 38.487 0.104 0.000 0.979 276 N HN 0.329 nan 8.380 nan 0.000 0.431 277 K N 1.729 122.128 120.400 -0.002 0.000 2.147 277 K HA -0.125 4.196 4.320 0.000 0.000 0.205 277 K C 1.978 178.576 176.600 -0.004 0.000 1.049 277 K CA 1.156 57.443 56.287 0.001 0.000 0.936 277 K CB 0.125 32.617 32.500 -0.012 0.000 0.722 277 K HN 0.017 nan 8.250 nan 0.000 0.446 278 K N 0.060 120.442 120.400 -0.031 0.000 2.031 278 K HA -0.068 4.252 4.320 0.000 0.000 0.205 278 K C 1.996 178.570 176.600 -0.043 0.000 1.049 278 K CA 1.121 57.383 56.287 -0.043 0.000 0.939 278 K CB -0.212 32.243 32.500 -0.075 0.000 0.717 278 K HN 0.180 nan 8.250 nan 0.000 0.438 279 A N 0.796 123.556 122.820 -0.100 0.000 1.948 279 A HA -0.142 4.178 4.320 0.000 0.000 0.220 279 A C 2.226 179.857 177.584 0.079 0.000 1.177 279 A CA 1.856 53.851 52.037 -0.070 0.000 0.636 279 A CB -0.765 18.165 19.000 -0.117 0.000 0.815 279 A HN 0.194 nan 8.150 nan 0.000 0.449 280 V N -0.228 119.751 119.914 0.108 0.000 2.237 280 V HA -0.257 3.863 4.120 0.000 0.000 0.245 280 V C 3.084 179.347 176.094 0.283 0.000 1.046 280 V CA 2.016 64.450 62.300 0.223 0.000 1.007 280 V CB -1.429 30.499 31.823 0.175 0.000 0.638 280 V HN 0.639 nan 8.190 nan 0.000 0.445 281 A N -0.265 122.645 122.820 0.151 0.000 1.903 281 A HA -0.324 3.996 4.320 0.000 0.000 0.219 281 A C 2.159 179.828 177.584 0.141 0.000 1.191 281 A CA 2.389 54.500 52.037 0.123 0.000 0.638 281 A CB -0.623 18.404 19.000 0.045 0.000 0.823 281 A HN 0.670 nan 8.150 nan 0.000 0.451 282 E N -1.833 118.429 120.200 0.102 0.000 2.077 282 E HA -0.221 4.129 4.350 0.000 0.000 0.193 282 E C 1.962 178.614 176.600 0.087 0.000 0.989 282 E CA 1.317 57.760 56.400 0.071 0.000 0.800 282 E CB -0.302 29.419 29.700 0.034 0.000 0.746 282 E HN 0.908 nan 8.360 nan 0.000 0.452 283 H N -0.467 118.628 119.070 0.042 0.000 2.353 283 H HA -0.119 4.437 4.556 0.000 0.000 0.300 283 H C 1.276 176.544 175.328 -0.100 0.000 1.090 283 H CA 1.510 57.531 56.048 -0.046 0.000 1.327 283 H CB -0.008 29.697 29.762 -0.095 0.000 1.383 283 H HN 0.066 nan 8.280 nan 0.000 0.508 284 F N 0.557 120.612 119.950 0.175 0.000 2.797 284 F HA 0.200 4.727 4.527 0.000 0.000 0.302 284 F C 0.580 176.397 175.800 0.028 0.000 1.130 284 F CA 0.267 58.336 58.000 0.114 0.000 1.387 284 F CB 0.154 39.221 39.000 0.111 0.000 1.107 284 F HN 0.043 nan 8.300 nan 0.000 0.577 285 R N 0.909 121.491 120.500 0.135 0.000 3.333 285 R HA -0.205 4.135 4.340 0.000 0.000 0.256 285 R C -0.374 175.945 176.300 0.032 0.000 1.010 285 R CA 0.816 56.950 56.100 0.058 0.000 0.680 285 R CB -2.722 27.599 30.300 0.034 0.000 1.102 285 R HN 0.508 nan 8.270 nan 0.000 0.440 286 I N -4.114 116.483 120.570 0.047 0.000 3.264 286 I HA 0.516 4.686 4.170 0.000 0.000 0.309 286 I C 0.154 176.256 176.117 -0.025 0.000 1.099 286 I CA -1.318 59.972 61.300 -0.017 0.000 0.989 286 I CB 1.091 39.092 38.000 0.001 0.000 1.250 286 I HN -0.269 nan 8.210 nan 0.000 0.478 287 D N 1.938 122.311 120.400 -0.045 0.000 2.449 287 D HA 0.059 4.699 4.640 0.000 0.000 0.236 287 D C -0.789 175.501 176.300 -0.017 0.000 1.149 287 D CA 0.780 54.761 54.000 -0.031 0.000 0.878 287 D CB 0.521 41.303 40.800 -0.031 0.000 1.198 287 D HN 0.561 nan 8.370 nan 0.000 0.446 288 D N 1.053 121.446 120.400 -0.011 0.000 2.446 288 D HA 0.257 4.897 4.640 0.000 0.000 0.251 288 D C -1.220 175.075 176.300 -0.009 0.000 1.137 288 D CA -0.619 53.376 54.000 -0.008 0.000 0.890 288 D CB 0.182 40.980 40.800 -0.004 0.000 1.071 288 D HN 0.318 nan 8.370 nan 0.000 0.528 289 D N -0.260 120.132 120.400 -0.012 0.000 2.664 289 D HA 0.398 5.038 4.640 0.000 0.000 0.292 289 D C 0.920 177.219 176.300 -0.001 0.000 1.214 289 D CA -0.989 53.007 54.000 -0.005 0.000 0.932 289 D CB 0.359 41.157 40.800 -0.003 0.000 1.420 289 D HN 0.119 nan 8.370 nan 0.000 0.471 290 G N -0.866 107.943 108.800 0.016 0.000 3.210 290 G HA2 0.235 4.195 3.960 0.000 0.000 0.220 290 G HA3 0.235 4.195 3.960 0.000 0.000 0.220 290 G C 0.392 175.346 174.900 0.090 0.000 1.200 290 G CA 0.327 45.453 45.100 0.043 0.000 0.834 290 G HN 0.612 nan 8.290 nan 0.000 0.524 291 S N 0.164 115.881 115.700 0.028 0.000 2.614 291 S HA 0.444 4.914 4.470 0.000 0.000 0.265 291 S C -2.783 171.660 174.600 -0.263 0.000 1.303 291 S CA -1.455 56.740 58.200 -0.008 0.000 1.000 291 S CB 1.568 64.756 63.200 -0.020 0.000 0.935 291 S HN -0.079 nan 8.310 nan 0.000 0.551 292 P HA 0.168 nan 4.420 nan 0.000 0.262 292 P C -0.936 175.954 177.300 -0.684 0.000 1.199 292 P CA -0.121 62.240 63.100 -1.231 0.000 0.763 292 P CB 0.103 31.109 31.700 -1.157 0.000 0.790 293 L N 6.157 126.995 121.223 -0.640 0.000 2.277 293 L HA 0.482 4.822 4.340 0.000 0.000 0.284 293 L C -1.141 175.512 176.870 -0.362 0.000 1.028 293 L CA -0.374 54.258 54.840 -0.346 0.000 0.835 293 L CB -0.477 41.458 42.059 -0.207 0.000 1.215 293 L HN 0.089 nan 8.230 nan 0.000 0.425 294 F N 4.008 123.854 119.950 -0.173 0.000 2.377 294 F HA 0.617 5.144 4.527 0.000 0.000 0.328 294 F C 0.783 176.513 175.800 -0.117 0.000 1.094 294 F CA -0.095 57.835 58.000 -0.118 0.000 1.093 294 F CB 1.186 40.115 39.000 -0.118 0.000 1.214 294 F HN 0.691 nan 8.300 nan 0.000 0.518 295 C N 0.507 119.883 119.300 0.126 0.000 3.090 295 C HA 0.945 5.406 4.460 0.000 0.000 0.305 295 C C -1.198 173.819 174.990 0.045 0.000 1.292 295 C CA -1.005 58.027 59.018 0.024 0.000 1.482 295 C CB 1.153 28.892 27.740 -0.001 0.000 1.897 295 C HN 0.605 nan 8.230 nan 0.000 0.469 296 V N 2.129 122.052 119.914 0.016 0.000 2.577 296 V HA 0.552 4.673 4.120 0.000 0.000 0.303 296 V C -0.539 175.581 176.094 0.043 0.000 1.042 296 V CA -0.230 62.087 62.300 0.029 0.000 0.872 296 V CB 1.672 33.505 31.823 0.015 0.000 0.998 296 V HN 0.844 nan 8.190 nan 0.000 0.423 297 I N 4.905 125.505 120.570 0.050 0.000 2.563 297 I HA 0.586 4.756 4.170 0.000 0.000 0.276 297 I C -0.135 176.017 176.117 0.059 0.000 1.074 297 I CA 0.139 61.480 61.300 0.069 0.000 1.124 297 I CB 1.325 39.373 38.000 0.079 0.000 1.225 297 I HN 0.764 nan 8.210 nan 0.000 0.482 298 S N 5.153 120.889 115.700 0.060 0.000 2.655 298 S HA 0.551 5.021 4.470 0.000 0.000 0.266 298 S C -1.044 173.597 174.600 0.069 0.000 1.149 298 S CA -1.087 57.149 58.200 0.060 0.000 0.818 298 S CB 1.835 65.058 63.200 0.038 0.000 1.130 298 S HN 0.309 nan 8.310 nan 0.000 0.476 299 R N 0.970 121.519 120.500 0.083 0.000 2.543 299 R HA 0.351 4.691 4.340 0.000 0.000 0.277 299 R C -0.480 175.868 176.300 0.080 0.000 1.074 299 R CA -0.283 55.876 56.100 0.099 0.000 1.076 299 R CB -0.397 29.978 30.300 0.125 0.000 0.993 299 R HN 0.671 nan 8.270 nan 0.000 0.459 300 L N 3.404 124.671 121.223 0.074 0.000 2.397 300 L HA 0.222 4.562 4.340 0.000 0.000 0.263 300 L C 0.594 177.521 176.870 0.094 0.000 1.136 300 L CA -0.329 54.553 54.840 0.069 0.000 1.019 300 L CB -0.053 42.036 42.059 0.050 0.000 1.352 300 L HN 0.702 nan 8.230 nan 0.000 0.420 301 T N -4.064 110.557 114.554 0.112 0.000 2.812 301 T HA 0.201 4.551 4.350 0.000 0.000 0.294 301 T C 0.155 174.969 174.700 0.190 0.000 1.159 301 T CA -0.747 61.449 62.100 0.160 0.000 1.008 301 T CB 1.583 70.558 68.868 0.178 0.000 1.289 301 T HN 0.429 nan 8.240 nan 0.000 0.514 302 W N 0.998 122.333 121.300 0.059 0.000 2.388 302 W HA -0.007 4.654 4.660 0.000 0.000 0.294 302 W C 2.175 178.743 176.519 0.081 0.000 1.212 302 W CA 1.424 58.804 57.345 0.058 0.000 1.271 302 W CB -0.331 29.153 29.460 0.040 0.000 1.126 302 W HN 0.795 nan 8.180 nan 0.000 0.535 303 Q N 0.327 120.322 119.800 0.325 0.000 2.234 303 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 303 Q C 1.593 177.640 176.000 0.079 0.000 0.980 303 Q CA 1.444 57.381 55.803 0.222 0.000 0.869 303 Q CB -0.310 28.622 28.738 0.324 0.000 0.912 303 Q HN 0.016 nan 8.270 nan 0.000 0.436 304 K N -0.895 119.535 120.400 0.050 0.000 2.372 304 K HA 0.249 4.569 4.320 0.000 0.000 0.200 304 K C 0.580 177.152 176.600 -0.048 0.000 1.022 304 K CA 0.540 56.834 56.287 0.011 0.000 1.125 304 K CB 0.582 33.108 32.500 0.044 0.000 0.855 304 K HN 0.272 nan 8.250 nan 0.000 0.524 305 G N 2.227 110.942 108.800 -0.142 0.000 2.225 305 G HA2 -0.231 3.730 3.960 0.000 0.000 0.267 305 G HA3 -0.231 3.730 3.960 0.000 0.000 0.267 305 G C 0.703 175.567 174.900 -0.061 0.000 1.024 305 G CA 0.160 45.160 45.100 -0.166 0.000 0.784 305 G HN 0.260 nan 8.290 nan 0.000 0.507 306 I N 1.479 122.040 120.570 -0.015 0.000 2.928 306 I HA -0.015 4.155 4.170 0.000 0.000 0.266 306 I C 2.441 178.574 176.117 0.026 0.000 1.234 306 I CA 1.488 62.797 61.300 0.015 0.000 1.483 306 I CB -0.737 37.286 38.000 0.038 0.000 1.097 306 I HN 0.537 nan 8.210 nan 0.000 0.455 307 D N 1.204 121.627 120.400 0.039 0.000 2.144 307 D HA -0.145 4.496 4.640 0.000 0.000 0.200 307 D C 1.335 177.654 176.300 0.032 0.000 0.978 307 D CA 0.620 54.663 54.000 0.073 0.000 0.833 307 D CB -0.331 40.566 40.800 0.161 0.000 0.961 307 D HN 0.215 nan 8.370 nan 0.000 0.470 311 E N 0.378 120.572 120.200 -0.011 0.000 2.502 311 E HA 0.319 4.669 4.350 0.000 0.000 0.194 311 E C 1.180 177.755 176.600 -0.043 0.000 1.062 311 E CA 0.492 56.883 56.400 -0.014 0.000 0.867 311 E CB 0.205 29.901 29.700 -0.006 0.000 0.888 311 E HN 0.599 nan 8.360 nan 0.000 0.510 312 A N 0.134 122.912 122.820 -0.071 0.000 2.431 312 A HA 0.136 4.456 4.320 0.000 0.000 0.239 312 A C 1.853 179.352 177.584 -0.141 0.000 1.230 312 A CA -0.166 51.801 52.037 -0.117 0.000 0.928 312 A CB 0.305 19.209 19.000 -0.160 0.000 1.006 312 A HN 0.076 nan 8.150 nan 0.000 0.520 313 V N 0.520 120.371 119.914 -0.105 0.000 2.407 313 V HA -0.220 3.900 4.120 0.000 0.000 0.248 313 V C 2.009 178.000 176.094 -0.172 0.000 1.055 313 V CA 2.233 64.453 62.300 -0.135 0.000 1.049 313 V CB -0.579 31.202 31.823 -0.069 0.000 0.662 313 V HN 0.490 nan 8.190 nan 0.000 0.455 314 D N -0.086 120.266 120.400 -0.081 0.000 2.144 314 D HA -0.188 4.452 4.640 0.000 0.000 0.199 314 D C 2.178 178.416 176.300 -0.104 0.000 0.984 314 D CA 1.486 55.455 54.000 -0.052 0.000 0.834 314 D CB -0.053 40.775 40.800 0.047 0.000 0.955 314 D HN 0.510 nan 8.370 nan 0.000 0.465 315 E N 1.027 121.158 120.200 -0.116 0.000 2.085 315 E HA -0.138 4.212 4.350 0.000 0.000 0.194 315 E C 2.182 178.682 176.600 -0.167 0.000 0.994 315 E CA 0.757 57.079 56.400 -0.130 0.000 0.801 315 E CB -0.323 29.286 29.700 -0.151 0.000 0.743 315 E HN 0.290 nan 8.360 nan 0.000 0.453 316 I N -0.394 120.038 120.570 -0.231 0.000 2.113 316 I HA -0.284 3.886 4.170 0.000 0.000 0.238 316 I C 2.258 178.274 176.117 -0.168 0.000 1.070 316 I CA 1.140 62.283 61.300 -0.263 0.000 1.332 316 I CB -0.464 37.332 38.000 -0.341 0.000 1.044 316 I HN 0.051 nan 8.210 nan 0.000 0.402 317 V N 1.217 120.998 119.914 -0.221 0.000 2.282 317 V HA -0.315 3.805 4.120 0.000 0.000 0.249 317 V C 2.681 178.715 176.094 -0.100 0.000 1.057 317 V CA 2.389 64.562 62.300 -0.211 0.000 1.032 317 V CB -1.096 30.451 31.823 -0.459 0.000 0.645 317 V HN 0.630 nan 8.190 nan 0.000 0.447 318 S N 0.272 115.925 115.700 -0.078 0.000 2.399 318 S HA -0.116 4.354 4.470 0.000 0.000 0.231 318 S C 1.815 176.400 174.600 -0.025 0.000 1.022 318 S CA 1.443 59.624 58.200 -0.032 0.000 0.983 318 S CB -0.707 62.478 63.200 -0.025 0.000 0.803 318 S HN 0.550 nan 8.310 nan 0.000 0.480 319 L N 1.087 122.290 121.223 -0.033 0.000 2.610 319 L HA 0.242 4.582 4.340 0.000 0.000 0.232 319 L C 1.932 178.820 176.870 0.029 0.000 1.149 319 L CA 0.479 55.319 54.840 -0.001 0.000 0.872 319 L CB -0.715 41.343 42.059 -0.001 0.000 0.992 319 L HN 0.653 nan 8.230 nan 0.000 0.447 320 G N -0.552 108.252 108.800 0.007 0.000 2.159 320 G HA2 -0.190 3.770 3.960 0.000 0.000 0.227 320 G HA3 -0.190 3.770 3.960 0.000 0.000 0.227 320 G C 0.418 175.325 174.900 0.011 0.000 0.986 320 G CA -0.240 44.870 45.100 0.017 0.000 0.651 320 G HN 0.515 nan 8.290 nan 0.000 0.523 321 G N -0.844 107.962 108.800 0.010 0.000 2.511 321 G HA2 0.736 4.697 3.960 0.000 0.000 0.316 321 G HA3 0.736 4.697 3.960 0.000 0.000 0.316 321 G C -0.095 174.799 174.900 -0.010 0.000 1.210 321 G CA -0.830 44.281 45.100 0.018 0.000 0.969 321 G HN 0.450 nan 8.290 nan 0.000 0.492 322 R N -1.455 119.042 120.500 -0.006 0.000 2.873 322 R HA 0.707 5.047 4.340 0.000 0.000 0.264 322 R C -1.494 174.806 176.300 -0.000 0.000 1.026 322 R CA -0.778 55.297 56.100 -0.040 0.000 1.002 322 R CB 2.087 32.345 30.300 -0.070 0.000 1.174 322 R HN 0.363 nan 8.270 nan 0.000 0.488 323 L N 1.061 122.244 121.223 -0.068 0.000 2.470 323 L HA 0.484 4.824 4.340 0.000 0.000 0.268 323 L C -1.513 175.242 176.870 -0.192 0.000 0.964 323 L CA -0.655 54.137 54.840 -0.080 0.000 0.839 323 L CB 2.269 44.276 42.059 -0.087 0.000 1.276 323 L HN 0.484 nan 8.230 nan 0.000 0.403 324 V N 3.014 122.748 119.914 -0.300 0.000 2.540 324 V HA 0.889 5.009 4.120 0.000 0.000 0.302 324 V C -0.687 175.163 176.094 -0.407 0.000 1.035 324 V CA -0.669 61.237 62.300 -0.657 0.000 0.873 324 V CB 1.509 32.521 31.823 -1.351 0.000 0.992 324 V HN 0.509 nan 8.190 nan 0.000 0.428 325 V N 5.463 125.225 119.914 -0.253 0.000 2.680 325 V HA 0.729 4.849 4.120 0.000 0.000 0.309 325 V C -0.593 175.605 176.094 0.173 0.000 1.052 325 V CA -0.558 61.734 62.300 -0.013 0.000 0.908 325 V CB 1.747 33.579 31.823 0.015 0.000 1.001 325 V HN 0.950 nan 8.190 nan 0.000 0.431 326 L N 3.299 124.617 121.223 0.158 0.000 2.438 326 L HA 1.043 5.383 4.340 0.000 0.000 0.270 326 L C -0.198 176.722 176.870 0.083 0.000 0.972 326 L CA 0.663 55.609 54.840 0.176 0.000 0.831 326 L CB 1.579 43.770 42.059 0.219 0.000 1.273 326 L HN 1.015 nan 8.230 nan 0.000 0.405 327 G N 2.636 111.448 108.800 0.018 0.000 2.341 327 G HA2 0.695 4.655 3.960 0.000 0.000 0.293 327 G HA3 0.695 4.655 3.960 0.000 0.000 0.293 327 G C -2.110 172.707 174.900 -0.138 0.000 1.298 327 G CA -0.001 45.073 45.100 -0.043 0.000 0.868 327 G HN 1.374 nan 8.290 nan 0.000 0.540 328 A N -1.553 121.172 122.820 -0.157 0.000 2.587 328 A HA 1.193 5.513 4.320 0.000 0.000 0.293 328 A C 0.312 177.890 177.584 -0.010 0.000 1.087 328 A CA 0.493 52.435 52.037 -0.159 0.000 0.692 328 A CB 1.433 20.176 19.000 -0.429 0.000 1.291 328 A HN 2.744 nan 8.150 nan 0.000 0.407 329 G N -0.296 108.521 108.800 0.028 0.000 2.512 329 G HA2 0.365 4.325 3.960 0.000 0.000 0.181 329 G HA3 0.365 4.325 3.960 0.000 0.000 0.181 329 G C -1.384 173.559 174.900 0.072 0.000 1.173 329 G CA 0.008 45.153 45.100 0.075 0.000 0.988 329 G HN 0.857 nan 8.290 nan 0.000 0.485 330 D N 0.773 121.222 120.400 0.081 0.000 2.520 330 D HA 0.108 4.748 4.640 0.000 0.000 0.243 330 D C 1.940 178.276 176.300 0.060 0.000 1.160 330 D CA 0.285 54.330 54.000 0.075 0.000 0.877 330 D CB 1.541 42.394 40.800 0.090 0.000 1.150 330 D HN 0.094 nan 8.370 nan 0.000 0.494 331 V N 4.782 124.726 119.914 0.051 0.000 2.469 331 V HA -0.278 3.842 4.120 0.000 0.000 0.251 331 V C 2.379 178.498 176.094 0.041 0.000 1.064 331 V CA 2.181 64.507 62.300 0.042 0.000 1.066 331 V CB -0.626 31.220 31.823 0.038 0.000 0.667 331 V HN 0.724 nan 8.190 nan 0.000 0.461 332 A N -0.582 122.264 122.820 0.044 0.000 1.968 332 A HA -0.040 4.280 4.320 0.000 0.000 0.217 332 A C 2.183 179.796 177.584 0.049 0.000 1.169 332 A CA 1.333 53.396 52.037 0.043 0.000 0.638 332 A CB -0.309 18.717 19.000 0.043 0.000 0.812 332 A HN 0.510 nan 8.150 nan 0.000 0.446 333 L N -0.887 120.370 121.223 0.057 0.000 2.095 333 L HA -0.109 4.231 4.340 0.000 0.000 0.204 333 L C 2.511 179.409 176.870 0.047 0.000 1.080 333 L CA 1.107 55.983 54.840 0.058 0.000 0.759 333 L CB -0.615 41.487 42.059 0.072 0.000 0.914 333 L HN 0.446 nan 8.230 nan 0.000 0.439 334 E N 0.426 120.652 120.200 0.044 0.000 2.058 334 E HA -0.204 4.146 4.350 0.000 0.000 0.194 334 E C 2.185 178.808 176.600 0.038 0.000 0.997 334 E CA 1.279 57.701 56.400 0.037 0.000 0.801 334 E CB -0.341 29.377 29.700 0.030 0.000 0.746 334 E HN 0.560 nan 8.360 nan 0.000 0.450 335 G N 1.121 109.943 108.800 0.037 0.000 2.408 335 G HA2 -0.213 3.748 3.960 0.000 0.000 0.217 335 G HA3 -0.213 3.748 3.960 0.000 0.000 0.217 335 G C 1.702 176.623 174.900 0.035 0.000 1.150 335 G CA 0.815 45.935 45.100 0.034 0.000 0.776 335 G HN 0.345 nan 8.290 nan 0.000 0.542 336 A N 0.468 123.311 122.820 0.037 0.000 1.930 336 A HA 0.157 4.478 4.320 0.000 0.000 0.217 336 A C 2.408 180.016 177.584 0.040 0.000 1.175 336 A CA 1.078 53.137 52.037 0.037 0.000 0.627 336 A CB -0.315 18.708 19.000 0.038 0.000 0.815 336 A HN 0.354 nan 8.150 nan 0.000 0.443 337 L N -0.842 120.406 121.223 0.041 0.000 2.109 337 L HA -0.113 4.227 4.340 0.000 0.000 0.207 337 L C 2.479 179.381 176.870 0.053 0.000 1.086 337 L CA 0.803 55.669 54.840 0.044 0.000 0.760 337 L CB -0.491 41.593 42.059 0.040 0.000 0.910 337 L HN 0.345 nan 8.230 nan 0.000 0.437 338 L N -0.406 120.848 121.223 0.052 0.000 2.093 338 L HA -0.165 4.175 4.340 0.000 0.000 0.208 338 L C 2.855 179.757 176.870 0.054 0.000 1.085 338 L CA 1.031 55.906 54.840 0.057 0.000 0.755 338 L CB -0.624 41.465 42.059 0.049 0.000 0.904 338 L HN 0.231 nan 8.230 nan 0.000 0.435 339 A N 0.047 122.893 122.820 0.043 0.000 1.873 339 A HA -0.154 4.166 4.320 0.000 0.000 0.215 339 A C 2.545 180.154 177.584 0.042 0.000 1.186 339 A CA 1.582 53.639 52.037 0.034 0.000 0.616 339 A CB -0.791 18.224 19.000 0.026 0.000 0.823 339 A HN 0.372 nan 8.150 nan 0.000 0.442 340 A N -0.146 122.709 122.820 0.059 0.000 1.986 340 A HA 0.077 4.397 4.320 0.000 0.000 0.220 340 A C 2.394 180.063 177.584 0.142 0.000 1.171 340 A CA 2.209 54.305 52.037 0.099 0.000 0.640 340 A CB -0.884 18.172 19.000 0.093 0.000 0.811 340 A HN 1.130 nan 8.150 nan 0.000 0.451 341 A N -1.092 121.793 122.820 0.109 0.000 2.066 341 A HA 0.089 4.409 4.320 0.000 0.000 0.218 341 A C 2.315 179.973 177.584 0.124 0.000 1.157 341 A CA 1.589 53.702 52.037 0.126 0.000 0.670 341 A CB -0.493 18.573 19.000 0.110 0.000 0.804 341 A HN 0.430 nan 8.150 nan 0.000 0.453 342 S N 0.049 115.795 115.700 0.076 0.000 2.387 342 S HA -0.115 4.356 4.470 0.000 0.000 0.226 342 S C 1.867 176.471 174.600 0.007 0.000 1.026 342 S CA 1.274 59.502 58.200 0.046 0.000 0.972 342 S CB -0.232 62.977 63.200 0.016 0.000 0.814 342 S HN 0.852 nan 8.310 nan 0.000 0.477 343 R N 0.508 120.971 120.500 -0.061 0.000 2.320 343 R HA 0.162 4.503 4.340 0.000 0.000 0.211 343 R C -0.057 176.007 176.300 -0.393 0.000 0.931 343 R CA 0.611 56.582 56.100 -0.215 0.000 1.071 343 R CB -0.231 29.895 30.300 -0.289 0.000 1.025 343 R HN 0.315 nan 8.270 nan 0.000 0.495 344 H N 0.254 119.359 119.070 0.059 0.000 2.790 344 H HA 0.077 4.633 4.556 0.000 0.000 0.232 344 H C -0.924 174.452 175.328 0.081 0.000 1.313 344 H CA -1.040 55.040 56.048 0.053 0.000 1.011 344 H CB -0.242 29.533 29.762 0.021 0.000 2.105 344 H HN 0.238 nan 8.280 nan 0.000 0.580 345 H N 0.618 119.737 119.070 0.082 0.000 3.237 345 H HA 0.134 4.690 4.556 0.000 0.000 0.270 345 H C 1.481 176.848 175.328 0.065 0.000 0.900 345 H CA 1.959 58.045 56.048 0.062 0.000 1.415 345 H CB -0.153 29.630 29.762 0.034 0.000 1.484 345 H HN 0.849 nan 8.280 nan 0.000 0.540 346 G N 4.804 113.450 108.800 -0.257 0.000 2.254 346 G HA2 -0.253 3.708 3.960 0.000 0.000 0.225 346 G HA3 -0.253 3.708 3.960 0.000 0.000 0.225 346 G C 1.509 176.365 174.900 -0.073 0.000 1.003 346 G CA 0.269 45.241 45.100 -0.212 0.000 0.622 346 G HN 0.557 nan 8.290 nan 0.000 0.507 347 R N -0.362 120.128 120.500 -0.018 0.000 2.279 347 R HA 0.459 4.799 4.340 0.000 0.000 0.195 347 R C 0.489 176.762 176.300 -0.046 0.000 0.905 347 R CA 0.746 56.828 56.100 -0.029 0.000 1.044 347 R CB 0.462 30.745 30.300 -0.028 0.000 1.056 347 R HN 0.460 nan 8.270 nan 0.000 0.535 348 V N 0.378 120.289 119.914 -0.004 0.000 2.531 348 V HA 0.701 4.821 4.120 0.000 0.000 0.301 348 V C -0.198 175.908 176.094 0.020 0.000 1.034 348 V CA -1.000 61.291 62.300 -0.015 0.000 0.865 348 V CB 1.956 33.793 31.823 0.022 0.000 0.995 348 V HN 0.272 nan 8.190 nan 0.000 0.424 349 G N 3.050 111.830 108.800 -0.032 0.000 2.609 349 G HA2 0.642 4.602 3.960 0.000 0.000 0.308 349 G HA3 0.642 4.602 3.960 0.000 0.000 0.308 349 G C -1.481 173.489 174.900 0.117 0.000 1.369 349 G CA -0.487 44.672 45.100 0.098 0.000 0.958 349 G HN 0.529 nan 8.290 nan 0.000 0.499 350 V N 1.446 121.506 119.914 0.243 0.000 2.444 350 V HA 0.718 4.839 4.120 0.000 0.000 0.294 350 V C 0.158 176.424 176.094 0.287 0.000 1.022 350 V CA -0.774 61.665 62.300 0.232 0.000 0.850 350 V CB 1.561 33.459 31.823 0.126 0.000 0.992 350 V HN 1.079 nan 8.190 nan 0.000 0.426 351 A N 6.735 129.761 122.820 0.343 0.000 2.277 351 A HA 0.741 5.061 4.320 0.000 0.000 0.318 351 A C -0.524 177.120 177.584 0.099 0.000 1.339 351 A CA -0.464 51.689 52.037 0.193 0.000 0.875 351 A CB 0.213 19.303 19.000 0.150 0.000 1.158 351 A HN 0.608 nan 8.150 nan 0.000 0.514 352 I N 2.530 123.128 120.570 0.046 0.000 2.371 352 I HA 0.620 4.790 4.170 0.000 0.000 0.290 352 I C 0.975 177.048 176.117 -0.073 0.000 1.028 352 I CA 0.897 62.188 61.300 -0.015 0.000 1.345 352 I CB 0.144 38.142 38.000 -0.005 0.000 1.407 352 I HN 0.952 nan 8.210 nan 0.000 0.501 353 G N 6.415 115.092 108.800 -0.204 0.000 2.302 353 G HA2 0.047 4.007 3.960 0.000 0.000 0.264 353 G HA3 0.047 4.007 3.960 0.000 0.000 0.264 353 G C -2.003 172.571 174.900 -0.542 0.000 1.335 353 G CA -0.787 44.111 45.100 -0.335 0.000 0.982 353 G HN 0.309 nan 8.290 nan 0.000 0.473 354 Y N 0.499 120.838 120.300 0.066 0.000 2.462 354 Y HA 0.804 5.354 4.550 0.000 0.000 0.346 354 Y C 0.305 176.240 175.900 0.058 0.000 0.976 354 Y CA -1.105 57.036 58.100 0.068 0.000 1.044 354 Y CB 2.589 41.089 38.460 0.065 0.000 1.230 354 Y HN 0.582 nan 8.280 nan 0.000 0.455 355 N N 1.973 120.795 118.700 0.203 0.000 3.357 355 N HA -0.010 4.731 4.740 0.000 0.000 0.206 355 N C 0.121 175.697 175.510 0.110 0.000 1.458 355 N CA -0.069 53.053 53.050 0.120 0.000 0.776 355 N CB 0.665 39.189 38.487 0.062 0.000 1.626 355 N HN 0.947 nan 8.380 nan 0.000 0.644 356 E N 2.665 122.933 120.200 0.113 0.000 2.077 356 E HA 0.007 4.357 4.350 0.000 0.000 0.193 356 E C -0.982 175.663 176.600 0.075 0.000 0.989 356 E CA 1.140 57.618 56.400 0.130 0.000 0.800 356 E CB -0.098 29.671 29.700 0.115 0.000 0.746 356 E HN 0.419 nan 8.360 nan 0.000 0.452 357 P HA -0.197 nan 4.420 nan 0.000 0.215 357 P C 1.734 179.003 177.300 -0.051 0.000 1.157 357 P CA 0.997 64.010 63.100 -0.144 0.000 0.868 357 P CB -0.142 31.478 31.700 -0.132 0.000 0.788 358 L N 0.478 121.676 121.223 -0.042 0.000 2.079 358 L HA -0.131 4.209 4.340 0.000 0.000 0.210 358 L C 2.722 179.619 176.870 0.046 0.000 1.081 358 L CA 2.270 57.062 54.840 -0.080 0.000 0.752 358 L CB -1.678 40.261 42.059 -0.200 0.000 0.896 358 L HN -0.022 nan 8.230 nan 0.000 0.433 359 S N -1.522 114.246 115.700 0.114 0.000 2.383 359 S HA -0.270 4.200 4.470 0.000 0.000 0.229 359 S C 2.069 176.788 174.600 0.197 0.000 1.030 359 S CA 1.499 59.806 58.200 0.178 0.000 1.002 359 S CB -0.622 62.719 63.200 0.236 0.000 0.829 359 S HN 0.718 nan 8.310 nan 0.000 0.467 360 H N -0.330 118.730 119.070 -0.016 0.000 2.363 360 H HA 0.079 4.635 4.556 0.000 0.000 0.301 360 H C 1.276 176.637 175.328 0.055 0.000 1.074 360 H CA 0.863 56.855 56.048 -0.094 0.000 1.354 360 H CB -0.337 29.216 29.762 -0.349 0.000 1.397 360 H HN 0.348 nan 8.280 nan 0.000 0.516 364 A N 0.337 123.424 122.820 0.445 0.000 2.021 364 A HA 0.270 4.591 4.320 0.000 0.000 0.216 364 A C 1.763 179.474 177.584 0.213 0.000 1.163 364 A CA 1.793 54.143 52.037 0.521 0.000 0.676 364 A CB -0.227 19.120 19.000 0.580 0.000 0.818 364 A HN 0.308 nan 8.150 nan 0.000 0.453 365 G N -1.746 107.153 108.800 0.164 0.000 2.784 365 G HA2 0.225 4.185 3.960 0.000 0.000 0.208 365 G HA3 0.225 4.185 3.960 0.000 0.000 0.208 365 G C 0.412 175.344 174.900 0.053 0.000 1.120 365 G CA 0.375 45.521 45.100 0.078 0.000 0.774 365 G HN 0.410 nan 8.290 nan 0.000 0.528 366 C N 1.761 121.102 119.300 0.069 0.000 2.539 366 C HA 0.302 4.763 4.460 0.000 0.000 0.392 366 C C 1.351 176.365 174.990 0.039 0.000 1.269 366 C CA -0.583 58.447 59.018 0.020 0.000 2.250 366 C CB 1.264 29.015 27.740 0.019 0.000 2.584 366 C HN 0.440 nan 8.230 nan 0.000 0.589 367 D N 0.677 121.054 120.400 -0.038 0.000 2.194 367 D HA 0.108 4.748 4.640 0.000 0.000 0.204 367 D C 0.636 177.052 176.300 0.193 0.000 0.964 367 D CA 1.226 55.272 54.000 0.077 0.000 0.846 367 D CB 0.200 40.871 40.800 -0.215 0.000 0.962 367 D HN 0.722 nan 8.370 nan 0.000 0.490 368 A N -0.079 122.739 122.820 -0.002 0.000 2.606 368 A HA 0.652 4.972 4.320 0.000 0.000 0.293 368 A C -1.523 176.139 177.584 0.129 0.000 1.082 368 A CA -0.638 51.459 52.037 0.101 0.000 0.685 368 A CB 1.792 20.869 19.000 0.129 0.000 1.284 368 A HN 0.080 nan 8.150 nan 0.000 0.408 369 I N 1.303 121.964 120.570 0.152 0.000 2.498 369 I HA 0.593 4.763 4.170 0.000 0.000 0.290 369 I C -1.436 174.766 176.117 0.142 0.000 1.032 369 I CA -1.109 60.267 61.300 0.127 0.000 1.073 369 I CB 1.185 39.226 38.000 0.069 0.000 1.251 369 I HN 0.577 nan 8.210 nan 0.000 0.426 370 I N 8.396 129.044 120.570 0.131 0.000 2.321 370 I HA 0.346 4.516 4.170 0.000 0.000 0.291 370 I C -0.527 175.632 176.117 0.070 0.000 0.998 370 I CA -0.439 60.925 61.300 0.106 0.000 1.227 370 I CB 1.117 39.146 38.000 0.048 0.000 1.368 370 I HN 0.428 nan 8.210 nan 0.000 0.466 371 I N 8.551 129.166 120.570 0.075 0.000 2.595 371 I HA 0.256 4.426 4.170 0.000 0.000 0.275 371 I C -2.172 173.970 176.117 0.042 0.000 1.092 371 I CA -1.358 59.958 61.300 0.027 0.000 1.145 371 I CB 1.280 39.264 38.000 -0.027 0.000 1.276 371 I HN 0.359 nan 8.210 nan 0.000 0.497 372 P HA 0.160 nan 4.420 nan 0.000 0.228 372 P C -0.083 177.210 177.300 -0.012 0.000 1.764 372 P CA -0.115 63.063 63.100 0.131 0.000 0.929 372 P CB 0.125 31.946 31.700 0.202 0.000 1.675 373 S N 0.722 116.380 115.700 -0.070 0.000 2.560 373 S HA 0.163 4.633 4.470 0.000 0.000 0.284 373 S C 1.490 176.031 174.600 -0.099 0.000 1.327 373 S CA -0.192 57.957 58.200 -0.085 0.000 1.055 373 S CB 1.040 64.178 63.200 -0.103 0.000 0.868 373 S HN 0.271 nan 8.310 nan 0.000 0.506 374 R N 0.311 120.764 120.500 -0.079 0.000 2.206 374 R HA 0.201 4.541 4.340 0.000 0.000 0.198 374 R C -0.318 176.119 176.300 0.227 0.000 0.986 374 R CA 0.444 56.521 56.100 -0.039 0.000 1.029 374 R CB 0.282 30.397 30.300 -0.308 0.000 0.966 374 R HN 0.594 nan 8.270 nan 0.000 0.487 375 F N 1.271 121.235 119.950 0.024 0.000 2.539 375 F HA 0.371 4.898 4.527 0.000 0.000 0.328 375 F C -1.474 174.283 175.800 -0.071 0.000 1.148 375 F CA -1.017 57.031 58.000 0.080 0.000 0.940 375 F CB 1.792 40.906 39.000 0.191 0.000 1.194 375 F HN -0.266 nan 8.300 nan 0.000 0.438 376 E N 8.014 127.746 120.200 -0.781 0.000 2.565 376 E HA 0.382 4.732 4.350 0.000 0.000 0.343 376 E C -2.594 173.481 176.600 -0.874 0.000 0.968 376 E CA -1.950 53.967 56.400 -0.806 0.000 0.773 376 E CB 1.477 30.924 29.700 -0.422 0.000 1.513 376 E HN 0.289 nan 8.360 nan 0.000 0.384 377 P HA -0.130 nan 4.420 nan 0.000 0.217 377 P C 0.542 177.506 177.300 -0.560 0.000 1.148 377 P CA 1.083 63.430 63.100 -1.255 0.000 0.828 377 P CB 0.342 31.341 31.700 -1.168 0.000 0.783 378 C N -4.204 114.839 119.300 -0.429 0.000 3.227 378 C HA 0.642 5.102 4.460 0.000 0.000 0.291 378 C C 0.169 174.987 174.990 -0.286 0.000 2.322 378 C CA 0.996 59.844 59.018 -0.283 0.000 1.499 378 C CB 0.581 28.201 27.740 -0.200 0.000 1.621 378 C HN 0.424 nan 8.230 nan 0.000 0.665 379 G N 0.874 109.507 108.800 -0.278 0.000 2.674 379 G HA2 0.008 3.968 3.960 0.000 0.000 0.686 379 G HA3 0.008 3.968 3.960 0.000 0.000 0.686 379 G C -0.428 174.269 174.900 -0.337 0.000 1.195 379 G CA -0.018 44.914 45.100 -0.280 0.000 0.776 379 G HN 0.733 nan 8.290 nan 0.000 0.654 380 L N 0.669 121.656 121.223 -0.394 0.000 2.624 380 L HA 0.131 4.472 4.340 0.000 0.000 0.222 380 L C 3.081 179.387 176.870 -0.941 0.000 1.046 380 L CA 1.078 55.506 54.840 -0.685 0.000 0.872 380 L CB -0.354 41.347 42.059 -0.597 0.000 1.190 380 L HN 0.882 nan 8.230 nan 0.000 0.487 381 T N -1.717 112.519 114.554 -0.531 0.000 2.803 381 T HA -0.241 4.109 4.350 0.000 0.000 0.269 381 T C 1.756 176.270 174.700 -0.310 0.000 1.052 381 T CA 1.375 63.258 62.100 -0.362 0.000 1.136 381 T CB -0.305 68.477 68.868 -0.142 0.000 0.864 381 T HN 0.394 nan 8.240 nan 0.000 0.467 382 Q N 1.397 121.020 119.800 -0.295 0.000 2.297 382 Q HA 0.064 4.404 4.340 0.000 0.000 0.204 382 Q C 2.218 178.073 176.000 -0.242 0.000 0.962 382 Q CA 0.927 56.603 55.803 -0.211 0.000 0.879 382 Q CB -0.593 28.036 28.738 -0.182 0.000 0.947 382 Q HN 0.563 nan 8.270 nan 0.000 0.462 383 L N -0.484 120.508 121.223 -0.386 0.000 2.209 383 L HA -0.037 4.303 4.340 0.000 0.000 0.207 383 L C 2.081 178.790 176.870 -0.268 0.000 1.094 383 L CA 0.636 55.264 54.840 -0.353 0.000 0.790 383 L CB -0.447 41.334 42.059 -0.463 0.000 0.932 383 L HN 0.037 nan 8.230 nan 0.000 0.447 384 Y N 0.248 120.331 120.300 -0.363 0.000 2.263 384 Y HA -0.055 4.495 4.550 0.000 0.000 0.292 384 Y C 2.670 178.465 175.900 -0.175 0.000 1.130 384 Y CA 0.320 58.148 58.100 -0.452 0.000 1.179 384 Y CB -1.128 36.748 38.460 -0.974 0.000 0.998 384 Y HN 0.077 nan 8.280 nan 0.000 0.532 385 A N 0.561 123.377 122.820 -0.008 0.000 1.851 385 A HA -0.183 4.137 4.320 0.000 0.000 0.216 385 A C 2.352 179.994 177.584 0.097 0.000 1.195 385 A CA 1.869 53.938 52.037 0.053 0.000 0.622 385 A CB -1.226 17.770 19.000 -0.006 0.000 0.831 385 A HN 0.426 nan 8.150 nan 0.000 0.444 386 L N -1.232 120.004 121.223 0.022 0.000 2.012 386 L HA -0.230 4.110 4.340 0.000 0.000 0.210 386 L C 2.775 179.697 176.870 0.087 0.000 1.073 386 L CA 1.926 56.775 54.840 0.015 0.000 0.748 386 L CB -0.488 41.547 42.059 -0.041 0.000 0.891 386 L HN 0.420 nan 8.230 nan 0.000 0.431 387 R N -0.383 120.205 120.500 0.148 0.000 2.159 387 R HA -0.189 4.151 4.340 0.000 0.000 0.237 387 R C 1.597 178.074 176.300 0.296 0.000 1.131 387 R CA 1.633 57.870 56.100 0.228 0.000 0.982 387 R CB -0.417 30.082 30.300 0.332 0.000 0.868 387 R HN 0.429 nan 8.270 nan 0.000 0.453 388 Y N -1.678 118.700 120.300 0.130 0.000 2.467 388 Y HA 0.259 4.809 4.550 0.000 0.000 0.250 388 Y C 1.278 177.347 175.900 0.281 0.000 1.155 388 Y CA -0.027 58.209 58.100 0.226 0.000 1.249 388 Y CB 1.120 39.738 38.460 0.263 0.000 1.146 388 Y HN 0.306 nan 8.280 nan 0.000 0.524 389 G N 0.301 109.254 108.800 0.254 0.000 2.143 389 G HA2 -0.323 3.637 3.960 0.000 0.000 0.248 389 G HA3 -0.323 3.637 3.960 0.000 0.000 0.248 389 G C -0.059 174.914 174.900 0.120 0.000 0.991 389 G CA 0.111 45.305 45.100 0.156 0.000 0.689 389 G HN 0.369 nan 8.290 nan 0.000 0.522 390 C N 1.863 121.254 119.300 0.151 0.000 2.369 390 C HA 0.676 5.137 4.460 0.000 0.000 0.358 390 C C 0.934 175.943 174.990 0.032 0.000 1.274 390 C CA -1.455 57.636 59.018 0.122 0.000 1.935 390 C CB -0.477 27.351 27.740 0.146 0.000 2.431 390 C HN 0.369 nan 8.230 nan 0.000 0.545 391 I N 9.067 129.634 120.570 -0.006 0.000 2.452 391 I HA 0.249 4.419 4.170 0.000 0.000 0.287 391 I C -1.704 174.420 176.117 0.012 0.000 1.079 391 I CA -2.350 58.884 61.300 -0.109 0.000 1.387 391 I CB 0.714 38.504 38.000 -0.350 0.000 1.404 391 I HN 0.530 nan 8.210 nan 0.000 0.522 392 P HA 0.192 nan 4.420 nan 0.000 0.287 392 P C -0.671 176.670 177.300 0.068 0.000 1.281 392 P CA -0.278 62.835 63.100 0.022 0.000 0.781 392 P CB 1.589 33.270 31.700 -0.030 0.000 0.903 393 V N 5.274 125.263 119.914 0.126 0.000 2.293 393 V HA 0.267 4.387 4.120 0.000 0.000 0.275 393 V C 0.710 176.912 176.094 0.180 0.000 1.021 393 V CA -0.570 61.843 62.300 0.188 0.000 0.815 393 V CB 1.312 33.278 31.823 0.238 0.000 1.025 393 V HN 0.496 nan 8.190 nan 0.000 0.448 394 V N 2.334 122.325 119.914 0.128 0.000 3.046 394 V HA 1.030 5.150 4.120 0.000 0.000 0.316 394 V C 0.235 176.179 176.094 -0.250 0.000 1.104 394 V CA -0.873 61.430 62.300 0.005 0.000 1.006 394 V CB 1.993 33.769 31.823 -0.079 0.000 1.058 394 V HN 0.842 nan 8.190 nan 0.000 0.440 395 A N 2.257 124.794 122.820 -0.472 0.000 2.340 395 A HA 0.574 4.894 4.320 0.000 0.000 0.268 395 A C 0.569 177.847 177.584 -0.509 0.000 1.100 395 A CA -0.716 50.754 52.037 -0.945 0.000 0.803 395 A CB 0.249 18.858 19.000 -0.651 0.000 1.043 395 A HN 0.865 nan 8.150 nan 0.000 0.488 396 R N 1.509 121.728 120.500 -0.468 0.000 4.154 396 R HA 0.122 4.462 4.340 0.000 0.000 0.186 396 R C -0.217 175.963 176.300 -0.199 0.000 1.750 396 R CA 0.580 56.527 56.100 -0.254 0.000 1.431 396 R CB -0.643 29.551 30.300 -0.177 0.000 1.383 396 R HN 0.815 nan 8.270 nan 0.000 0.788 397 T N -2.683 111.745 114.554 -0.209 0.000 2.912 397 T HA 0.548 4.899 4.350 0.000 0.000 0.299 397 T C 0.806 175.375 174.700 -0.219 0.000 1.052 397 T CA -0.053 61.934 62.100 -0.188 0.000 0.996 397 T CB 2.296 71.068 68.868 -0.159 0.000 1.070 397 T HN 0.462 nan 8.240 nan 0.000 0.465 398 G N 2.533 111.195 108.800 -0.231 0.000 2.632 398 G HA2 -0.222 3.738 3.960 0.000 0.000 0.322 398 G HA3 -0.222 3.738 3.960 0.000 0.000 0.322 398 G C 1.269 176.055 174.900 -0.191 0.000 1.326 398 G CA 0.720 45.691 45.100 -0.214 0.000 0.986 398 G HN 1.878 nan 8.290 nan 0.000 0.541 399 G N -0.490 108.175 108.800 -0.224 0.000 2.462 399 G HA2 -0.005 3.955 3.960 0.000 0.000 0.220 399 G HA3 -0.005 3.955 3.960 0.000 0.000 0.220 399 G C 1.921 176.706 174.900 -0.192 0.000 1.121 399 G CA 1.421 46.401 45.100 -0.199 0.000 0.758 399 G HN 0.720 nan 8.290 nan 0.000 0.559 400 L N 0.440 121.540 121.223 -0.206 0.000 2.131 400 L HA -0.088 4.252 4.340 0.000 0.000 0.210 400 L C 3.340 180.114 176.870 -0.160 0.000 1.092 400 L CA 0.994 55.723 54.840 -0.185 0.000 0.759 400 L CB -0.413 41.530 42.059 -0.194 0.000 0.903 400 L HN 0.311 nan 8.230 nan 0.000 0.435 401 A N -0.247 122.479 122.820 -0.158 0.000 1.969 401 A HA -0.169 4.151 4.320 0.000 0.000 0.218 401 A C 1.806 179.324 177.584 -0.110 0.000 1.169 401 A CA 1.641 53.599 52.037 -0.131 0.000 0.635 401 A CB -0.278 18.647 19.000 -0.125 0.000 0.810 401 A HN 0.389 nan 8.150 nan 0.000 0.445 402 D N -0.737 119.593 120.400 -0.116 0.000 2.348 402 D HA -0.027 4.613 4.640 0.000 0.000 0.211 402 D C 1.412 177.646 176.300 -0.109 0.000 0.998 402 D CA 1.505 55.443 54.000 -0.104 0.000 0.873 402 D CB -0.126 40.612 40.800 -0.103 0.000 0.925 402 D HN 0.605 nan 8.370 nan 0.000 0.524 403 T N -1.964 112.515 114.554 -0.124 0.000 3.054 403 T HA 0.279 4.630 4.350 0.000 0.000 0.255 403 T C 0.508 175.140 174.700 -0.115 0.000 1.035 403 T CA -0.259 61.763 62.100 -0.129 0.000 0.941 403 T CB 0.462 69.234 68.868 -0.161 0.000 1.026 403 T HN -0.217 nan 8.240 nan 0.000 0.533 404 V N 1.937 121.790 119.914 -0.101 0.000 2.588 404 V HA 0.480 4.600 4.120 0.000 0.000 0.304 404 V C -0.434 175.616 176.094 -0.074 0.000 1.042 404 V CA -1.215 61.032 62.300 -0.087 0.000 0.877 404 V CB 2.052 33.828 31.823 -0.077 0.000 0.996 404 V HN 0.394 nan 8.190 nan 0.000 0.425 405 I N 3.360 123.886 120.570 -0.074 0.000 2.301 405 I HA 0.223 4.393 4.170 0.000 0.000 0.292 405 I C 0.289 176.372 176.117 -0.058 0.000 1.046 405 I CA -0.222 61.039 61.300 -0.065 0.000 1.282 405 I CB 0.909 38.866 38.000 -0.071 0.000 1.409 405 I HN 0.635 nan 8.210 nan 0.000 0.484 406 D N 5.658 126.037 120.400 -0.036 0.000 2.472 406 D HA 0.074 4.714 4.640 0.000 0.000 0.237 406 D C 0.337 176.625 176.300 -0.021 0.000 1.141 406 D CA 0.071 54.066 54.000 -0.008 0.000 0.875 406 D CB 1.064 41.875 40.800 0.017 0.000 1.192 406 D HN 0.621 nan 8.370 nan 0.000 0.450 407 A N 3.944 126.757 122.820 -0.011 0.000 3.004 407 A HA 0.206 4.526 4.320 0.000 0.000 0.286 407 A C 0.054 177.651 177.584 0.021 0.000 1.632 407 A CA -0.729 51.257 52.037 -0.084 0.000 1.339 407 A CB -0.924 17.927 19.000 -0.248 0.000 1.136 407 A HN 0.609 nan 8.150 nan 0.000 0.577 408 N N -0.312 118.406 118.700 0.031 0.000 2.502 408 N HA 0.157 4.897 4.740 0.000 0.000 0.280 408 N C 0.776 176.335 175.510 0.082 0.000 1.223 408 N CA -0.426 52.683 53.050 0.099 0.000 0.966 408 N CB 0.115 38.656 38.487 0.090 0.000 1.203 408 N HN 0.424 nan 8.380 nan 0.000 0.565 409 H N 0.009 119.110 119.070 0.052 0.000 2.289 409 H HA -0.153 4.403 4.556 0.000 0.000 0.294 409 H C 1.721 177.056 175.328 0.011 0.000 1.095 409 H CA 3.345 59.416 56.048 0.037 0.000 1.256 409 H CB -0.480 29.307 29.762 0.042 0.000 1.359 409 H HN 0.698 nan 8.280 nan 0.000 0.487 410 A N 0.790 123.554 122.820 -0.092 0.000 1.877 410 A HA -0.058 4.262 4.320 0.000 0.000 0.216 410 A C 2.672 180.169 177.584 -0.144 0.000 1.186 410 A CA 1.968 53.918 52.037 -0.145 0.000 0.620 410 A CB -1.447 17.548 19.000 -0.009 0.000 0.822 410 A HN 0.679 nan 8.150 nan 0.000 0.443 411 A N -0.573 122.190 122.820 -0.095 0.000 1.972 411 A HA 0.021 4.341 4.320 0.000 0.000 0.219 411 A C 2.147 179.654 177.584 -0.129 0.000 1.169 411 A CA 1.424 53.403 52.037 -0.097 0.000 0.635 411 A CB -0.514 18.439 19.000 -0.078 0.000 0.810 411 A HN 0.474 nan 8.150 nan 0.000 0.446 412 L N -1.096 120.034 121.223 -0.155 0.000 2.109 412 L HA -0.102 4.238 4.340 0.000 0.000 0.207 412 L C 3.035 179.807 176.870 -0.164 0.000 1.086 412 L CA 0.917 55.657 54.840 -0.166 0.000 0.760 412 L CB -0.430 41.533 42.059 -0.160 0.000 0.910 412 L HN 0.410 nan 8.230 nan 0.000 0.437 413 A N -0.141 122.539 122.820 -0.233 0.000 1.930 413 A HA -0.168 4.152 4.320 0.000 0.000 0.217 413 A C 2.421 179.927 177.584 -0.131 0.000 1.175 413 A CA 1.699 53.612 52.037 -0.206 0.000 0.627 413 A CB -0.522 18.285 19.000 -0.321 0.000 0.815 413 A HN 0.480 nan 8.150 nan 0.000 0.443 414 S N -1.172 114.454 115.700 -0.124 0.000 2.603 414 S HA 0.075 4.545 4.470 0.000 0.000 0.220 414 S C 0.656 175.209 174.600 -0.079 0.000 0.967 414 S CA 0.656 58.805 58.200 -0.085 0.000 0.920 414 S CB -0.429 62.727 63.200 -0.074 0.000 0.773 414 S HN 0.502 nan 8.310 nan 0.000 0.529 415 K N -0.092 120.253 120.400 -0.092 0.000 3.071 415 K HA -0.185 4.135 4.320 0.000 0.000 0.265 415 K C 0.468 177.017 176.600 -0.085 0.000 1.060 415 K CA 0.530 56.764 56.287 -0.088 0.000 0.767 415 K CB -2.033 30.426 32.500 -0.068 0.000 1.241 415 K HN 0.599 nan 8.250 nan 0.000 0.486 416 A N -0.373 122.393 122.820 -0.091 0.000 2.508 416 A HA 0.529 4.849 4.320 0.000 0.000 0.257 416 A C 0.617 178.144 177.584 -0.094 0.000 1.226 416 A CA 0.397 52.385 52.037 -0.083 0.000 0.947 416 A CB 0.544 19.503 19.000 -0.069 0.000 1.079 416 A HN 0.438 nan 8.150 nan 0.000 0.531 417 A N 0.137 122.887 122.820 -0.117 0.000 2.354 417 A HA 0.517 4.838 4.320 0.000 0.000 0.269 417 A C 1.155 178.650 177.584 -0.149 0.000 1.109 417 A CA 0.617 52.574 52.037 -0.132 0.000 0.800 417 A CB 0.141 19.041 19.000 -0.168 0.000 1.045 417 A HN 0.747 nan 8.150 nan 0.000 0.489 418 T N -1.113 113.359 114.554 -0.137 0.000 3.004 418 T HA 0.550 4.900 4.350 0.000 0.000 0.266 418 T C 0.661 175.267 174.700 -0.158 0.000 0.986 418 T CA 0.672 62.683 62.100 -0.149 0.000 0.902 418 T CB 0.055 68.854 68.868 -0.115 0.000 1.118 418 T HN 1.857 nan 8.240 nan 0.000 0.522 419 G N 0.391 109.114 108.800 -0.128 0.000 2.427 419 G HA2 0.502 4.462 3.960 0.000 0.000 0.306 419 G HA3 0.502 4.462 3.960 0.000 0.000 0.306 419 G C -2.197 172.702 174.900 -0.002 0.000 1.280 419 G CA -0.365 44.685 45.100 -0.083 0.000 0.837 419 G HN 0.282 nan 8.290 nan 0.000 0.482 420 V N 0.844 120.804 119.914 0.077 0.000 2.487 420 V HA 0.589 4.709 4.120 0.000 0.000 0.298 420 V C -0.292 175.890 176.094 0.147 0.000 1.028 420 V CA -0.516 61.877 62.300 0.155 0.000 0.860 420 V CB 1.339 33.315 31.823 0.255 0.000 0.991 420 V HN 0.712 nan 8.190 nan 0.000 0.427 421 Q N 3.790 123.668 119.800 0.130 0.000 2.348 421 Q HA 0.757 5.097 4.340 0.000 0.000 0.271 421 Q C -1.361 174.749 176.000 0.184 0.000 1.067 421 Q CA -0.641 55.212 55.803 0.083 0.000 0.839 421 Q CB 3.065 31.798 28.738 -0.008 0.000 1.354 421 Q HN 0.761 nan 8.270 nan 0.000 0.447 422 F N -1.841 118.112 119.950 0.006 0.000 2.574 422 F HA 0.704 5.232 4.527 0.000 0.000 0.313 422 F C -0.909 174.890 175.800 -0.002 0.000 1.130 422 F CA -0.802 57.201 58.000 0.006 0.000 0.936 422 F CB 1.795 40.797 39.000 0.002 0.000 1.219 422 F HN 0.278 nan 8.300 nan 0.000 0.445 423 S N 3.683 119.440 115.700 0.095 0.000 2.482 423 S HA 0.742 5.212 4.470 0.000 0.000 0.303 423 S C -2.380 172.299 174.600 0.131 0.000 1.091 423 S CA -1.110 57.102 58.200 0.022 0.000 1.057 423 S CB 1.159 64.365 63.200 0.010 0.000 1.031 423 S HN 0.563 nan 8.310 nan 0.000 0.485 424 P HA 0.252 nan 4.420 nan 0.000 0.276 424 P C -1.042 176.352 177.300 0.157 0.000 1.252 424 P CA -0.533 62.627 63.100 0.100 0.000 0.802 424 P CB 0.409 32.159 31.700 0.084 0.000 1.035 425 V N 1.296 121.259 119.914 0.081 0.000 2.276 425 V HA 0.233 4.354 4.120 0.000 0.000 0.249 425 V C 0.729 176.913 176.094 0.149 0.000 1.160 425 V CA 0.113 62.492 62.300 0.131 0.000 1.042 425 V CB -1.133 30.679 31.823 -0.019 0.000 1.224 425 V HN 0.797 nan 8.190 nan 0.000 0.496 426 T N 0.510 115.192 114.554 0.212 0.000 2.865 426 T HA 0.520 4.870 4.350 0.000 0.000 0.294 426 T C 0.528 175.250 174.700 0.038 0.000 1.119 426 T CA -0.708 61.449 62.100 0.095 0.000 1.007 426 T CB 1.919 70.830 68.868 0.071 0.000 1.225 426 T HN 0.099 nan 8.240 nan 0.000 0.515 427 L N 0.712 121.933 121.223 -0.003 0.000 2.083 427 L HA 0.043 4.383 4.340 0.000 0.000 0.209 427 L C 1.851 178.662 176.870 -0.099 0.000 1.083 427 L CA 2.042 56.850 54.840 -0.054 0.000 0.752 427 L CB -1.020 41.021 42.059 -0.031 0.000 0.899 427 L HN 0.745 nan 8.230 nan 0.000 0.433 428 D N -0.588 119.775 120.400 -0.061 0.000 2.149 428 D HA -0.092 4.548 4.640 0.000 0.000 0.201 428 D C 2.081 178.313 176.300 -0.114 0.000 0.972 428 D CA 1.305 55.261 54.000 -0.073 0.000 0.835 428 D CB -0.302 40.480 40.800 -0.031 0.000 0.966 428 D HN 0.518 nan 8.370 nan 0.000 0.476 429 G N 1.339 110.086 108.800 -0.088 0.000 2.421 429 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 429 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 429 G C 1.623 176.159 174.900 -0.607 0.000 1.171 429 G CA 0.455 45.490 45.100 -0.108 0.000 0.775 429 G HN 0.214 nan 8.290 nan 0.000 0.543 430 L N 0.745 121.455 121.223 -0.856 0.000 2.042 430 L HA 0.015 4.356 4.340 0.000 0.000 0.210 430 L C 2.695 179.218 176.870 -0.579 0.000 1.076 430 L CA 2.012 56.200 54.840 -1.087 0.000 0.749 430 L CB -0.589 41.111 42.059 -0.598 0.000 0.893 430 L HN 0.163 nan 8.230 nan 0.000 0.432 431 K N -1.193 118.992 120.400 -0.357 0.000 2.026 431 K HA -0.180 4.141 4.320 0.000 0.000 0.208 431 K C 2.154 178.623 176.600 -0.218 0.000 1.048 431 K CA 1.408 57.546 56.287 -0.248 0.000 0.929 431 K CB -0.235 32.164 32.500 -0.168 0.000 0.713 431 K HN 0.362 nan 8.250 nan 0.000 0.439 432 Q N 0.209 119.892 119.800 -0.195 0.000 2.124 432 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 432 Q C 2.179 178.100 176.000 -0.132 0.000 0.977 432 Q CA 1.580 57.304 55.803 -0.131 0.000 0.850 432 Q CB -0.266 28.423 28.738 -0.082 0.000 0.901 432 Q HN 0.334 nan 8.270 nan 0.000 0.429 433 A N 0.855 123.551 122.820 -0.205 0.000 1.908 433 A HA -0.184 4.137 4.320 0.000 0.000 0.218 433 A C 2.151 179.689 177.584 -0.076 0.000 1.181 433 A CA 1.339 53.306 52.037 -0.116 0.000 0.627 433 A CB -0.709 18.147 19.000 -0.239 0.000 0.818 433 A HN 0.349 nan 8.150 nan 0.000 0.445 434 I N -0.988 119.475 120.570 -0.178 0.000 2.179 434 I HA -0.277 3.893 4.170 0.000 0.000 0.242 434 I C 2.789 178.859 176.117 -0.078 0.000 1.088 434 I CA 1.438 62.628 61.300 -0.183 0.000 1.357 434 I CB -0.446 37.339 38.000 -0.359 0.000 1.051 434 I HN 0.303 nan 8.210 nan 0.000 0.409 435 R N 0.431 120.869 120.500 -0.103 0.000 2.091 435 R HA -0.148 4.192 4.340 0.000 0.000 0.238 435 R C 2.497 178.744 176.300 -0.089 0.000 1.136 435 R CA 1.243 57.298 56.100 -0.073 0.000 0.959 435 R CB -0.406 29.846 30.300 -0.080 0.000 0.856 435 R HN 0.366 nan 8.270 nan 0.000 0.437 436 R N -0.001 120.424 120.500 -0.124 0.000 2.080 436 R HA -0.111 4.229 4.340 0.000 0.000 0.236 436 R C 2.319 178.415 176.300 -0.340 0.000 1.137 436 R CA 2.086 58.007 56.100 -0.299 0.000 0.943 436 R CB -0.568 29.630 30.300 -0.170 0.000 0.846 436 R HN 0.273 nan 8.270 nan 0.000 0.431 437 T N 0.809 115.391 114.554 0.045 0.000 2.720 437 T HA -0.127 4.223 4.350 0.000 0.000 0.268 437 T C 1.995 176.846 174.700 0.251 0.000 1.037 437 T CA 1.469 63.771 62.100 0.337 0.000 1.144 437 T CB -0.288 68.870 68.868 0.483 0.000 0.864 437 T HN 0.014 nan 8.240 nan 0.000 0.444 438 V N 1.730 121.733 119.914 0.148 0.000 2.343 438 V HA -0.190 3.930 4.120 0.000 0.000 0.247 438 V C 2.674 178.799 176.094 0.052 0.000 1.051 438 V CA 1.595 63.929 62.300 0.058 0.000 1.036 438 V CB -0.560 31.328 31.823 0.108 0.000 0.654 438 V HN 0.441 nan 8.190 nan 0.000 0.451 439 R N -1.066 119.446 120.500 0.020 0.000 2.081 439 R HA -0.174 4.166 4.340 0.000 0.000 0.235 439 R C 2.302 178.695 176.300 0.156 0.000 1.131 439 R CA 1.771 57.905 56.100 0.057 0.000 0.960 439 R CB -0.653 29.595 30.300 -0.087 0.000 0.856 439 R HN 0.473 nan 8.270 nan 0.000 0.436 440 Y N -0.080 120.338 120.300 0.197 0.000 2.181 440 Y HA -0.250 4.300 4.550 0.000 0.000 0.288 440 Y C 2.260 178.315 175.900 0.259 0.000 1.146 440 Y CA 0.574 58.844 58.100 0.284 0.000 1.164 440 Y CB -1.141 37.571 38.460 0.419 0.000 0.982 440 Y HN 0.121 nan 8.280 nan 0.000 0.515 441 Y N 0.306 120.563 120.300 -0.071 0.000 2.256 441 Y HA -0.250 4.301 4.550 0.000 0.000 0.288 441 Y C 1.963 177.523 175.900 -0.566 0.000 1.155 441 Y CA 1.743 59.327 58.100 -0.860 0.000 1.203 441 Y CB -0.480 37.224 38.460 -1.260 0.000 0.980 441 Y HN 0.172 nan 8.280 nan 0.000 0.530 442 H N -0.661 118.344 119.070 -0.107 0.000 2.536 442 H HA 0.095 4.651 4.556 0.000 0.000 0.276 442 H C -0.089 175.193 175.328 -0.076 0.000 1.019 442 H CA 0.714 56.680 56.048 -0.137 0.000 1.159 442 H CB -0.130 29.618 29.762 -0.024 0.000 1.373 442 H HN 0.299 nan 8.280 nan 0.000 0.584 443 D N 0.455 120.889 120.400 0.057 0.000 2.456 443 D HA 0.150 4.790 4.640 0.000 0.000 0.287 443 D C -1.935 174.407 176.300 0.069 0.000 1.186 443 D CA -2.204 51.850 54.000 0.089 0.000 0.916 443 D CB 1.270 42.167 40.800 0.162 0.000 1.029 443 D HN -0.010 nan 8.370 nan 0.000 0.498 444 P HA -0.227 nan 4.420 nan 0.000 0.218 444 P C 1.198 178.535 177.300 0.063 0.000 1.165 444 P CA 1.674 64.771 63.100 -0.005 0.000 0.922 444 P CB 0.370 32.043 31.700 -0.045 0.000 0.794 445 K N -1.002 119.423 120.400 0.041 0.000 2.103 445 K HA -0.152 4.168 4.320 0.000 0.000 0.207 445 K C 2.165 178.788 176.600 0.039 0.000 1.048 445 K CA 1.145 57.452 56.287 0.033 0.000 0.930 445 K CB -0.786 31.726 32.500 0.020 0.000 0.716 445 K HN 0.165 nan 8.250 nan 0.000 0.444 446 L N 0.163 121.424 121.223 0.064 0.000 2.044 446 L HA -0.121 4.219 4.340 0.000 0.000 0.205 446 L C 2.312 179.214 176.870 0.054 0.000 1.075 446 L CA 1.042 55.906 54.840 0.041 0.000 0.747 446 L CB -0.274 41.821 42.059 0.061 0.000 0.903 446 L HN 0.396 nan 8.230 nan 0.000 0.435 447 W N 0.902 122.169 121.300 -0.054 0.000 2.332 447 W HA -0.298 4.362 4.660 0.000 0.000 0.321 447 W C 2.570 179.063 176.519 -0.044 0.000 1.219 447 W CA 2.839 60.157 57.345 -0.045 0.000 1.277 447 W CB -0.631 28.790 29.460 -0.065 0.000 1.161 447 W HN 0.447 nan 8.180 nan 0.000 0.476 448 T N -0.268 114.369 114.554 0.138 0.000 2.803 448 T HA -0.227 4.123 4.350 0.000 0.000 0.269 448 T C 1.359 176.026 174.700 -0.055 0.000 1.052 448 T CA 0.894 63.014 62.100 0.034 0.000 1.136 448 T CB -0.542 68.364 68.868 0.063 0.000 0.864 448 T HN 0.020 nan 8.240 nan 0.000 0.467 452 K N 1.032 121.390 120.400 -0.069 0.000 2.097 452 K HA -0.095 4.225 4.320 0.000 0.000 0.206 452 K C 1.890 178.463 176.600 -0.045 0.000 1.049 452 K CA 1.234 57.499 56.287 -0.036 0.000 0.933 452 K CB 0.021 32.504 32.500 -0.028 0.000 0.717 452 K HN -0.002 nan 8.250 nan 0.000 0.442 453 L N 0.827 122.008 121.223 -0.070 0.000 2.093 453 L HA -0.012 4.328 4.340 0.000 0.000 0.208 453 L C 1.254 178.086 176.870 -0.063 0.000 1.085 453 L CA 1.292 56.092 54.840 -0.068 0.000 0.755 453 L CB -0.910 41.097 42.059 -0.086 0.000 0.904 453 L HN 0.104 nan 8.230 nan 0.000 0.435 457 S N 2.265 117.948 115.700 -0.028 0.000 2.531 457 S HA 0.043 4.513 4.470 0.000 0.000 0.279 457 S C -0.266 174.314 174.600 -0.033 0.000 1.305 457 S CA -0.075 58.102 58.200 -0.038 0.000 1.058 457 S CB 0.803 63.971 63.200 -0.053 0.000 0.899 457 S HN 0.080 nan 8.310 nan 0.000 0.493 458 D N 2.261 122.639 120.400 -0.036 0.000 2.339 458 D HA 0.184 4.824 4.640 0.000 0.000 0.256 458 D C 0.560 176.823 176.300 -0.061 0.000 1.214 458 D CA -0.250 53.732 54.000 -0.031 0.000 0.877 458 D CB 0.710 41.498 40.800 -0.020 0.000 1.111 458 D HN 0.350 nan 8.370 nan 0.000 0.478 459 V N 1.341 121.216 119.914 -0.065 0.000 3.252 459 V HA 0.229 4.349 4.120 0.000 0.000 0.320 459 V C 0.669 176.673 176.094 -0.151 0.000 1.459 459 V CA -0.294 61.928 62.300 -0.130 0.000 1.095 459 V CB -0.456 31.289 31.823 -0.129 0.000 0.997 459 V HN 0.420 nan 8.190 nan 0.000 0.469 460 S N -1.100 114.560 115.700 -0.067 0.000 2.614 460 S HA 0.287 4.758 4.470 0.000 0.000 0.265 460 S C 0.412 174.985 174.600 -0.046 0.000 1.303 460 S CA -0.154 58.038 58.200 -0.013 0.000 1.000 460 S CB 0.720 63.970 63.200 0.083 0.000 0.935 460 S HN 0.489 nan 8.310 nan 0.000 0.551 461 W N 0.657 122.003 121.300 0.075 0.000 2.425 461 W HA 0.009 4.669 4.660 0.000 0.000 0.277 461 W C 2.348 178.925 176.519 0.096 0.000 1.231 461 W CA 0.567 57.959 57.345 0.078 0.000 1.248 461 W CB -0.057 29.449 29.460 0.077 0.000 1.117 461 W HN 0.768 nan 8.180 nan 0.000 0.568 462 E N 0.397 120.792 120.200 0.323 0.000 2.085 462 E HA -0.258 4.092 4.350 0.000 0.000 0.194 462 E C 1.804 178.576 176.600 0.287 0.000 0.994 462 E CA 1.391 57.976 56.400 0.309 0.000 0.801 462 E CB -0.421 29.412 29.700 0.223 0.000 0.743 462 E HN 0.163 nan 8.360 nan 0.000 0.453 463 K N 0.936 121.431 120.400 0.158 0.000 2.057 463 K HA -0.021 4.299 4.320 0.000 0.000 0.206 463 K C 2.194 178.816 176.600 0.037 0.000 1.050 463 K CA 1.432 57.769 56.287 0.083 0.000 0.935 463 K CB -0.235 32.275 32.500 0.016 0.000 0.715 463 K HN -0.079 nan 8.250 nan 0.000 0.439 464 S N 0.333 116.068 115.700 0.059 0.000 2.383 464 S HA -0.053 4.417 4.470 0.000 0.000 0.227 464 S C 2.033 176.749 174.600 0.194 0.000 1.026 464 S CA 0.917 59.176 58.200 0.099 0.000 0.981 464 S CB -0.444 62.854 63.200 0.164 0.000 0.818 464 S HN 0.484 nan 8.310 nan 0.000 0.472 465 A N 1.827 124.773 122.820 0.210 0.000 1.948 465 A HA -0.030 4.290 4.320 0.000 0.000 0.220 465 A C 2.334 179.687 177.584 -0.386 0.000 1.177 465 A CA 1.861 53.922 52.037 0.040 0.000 0.636 465 A CB -1.558 17.484 19.000 0.071 0.000 0.815 465 A HN 0.521 nan 8.150 nan 0.000 0.449 466 G N -0.107 108.363 108.800 -0.552 0.000 2.476 466 G HA2 -0.230 3.731 3.960 0.000 0.000 0.218 466 G HA3 -0.230 3.731 3.960 0.000 0.000 0.218 466 G C 1.559 176.288 174.900 -0.285 0.000 1.164 466 G CA 1.159 45.911 45.100 -0.580 0.000 0.768 466 G HN 0.462 nan 8.290 nan 0.000 0.560 467 L N -1.183 119.920 121.223 -0.200 0.000 1.994 467 L HA -0.093 4.247 4.340 0.000 0.000 0.208 467 L C 2.710 179.395 176.870 -0.309 0.000 1.071 467 L CA 1.168 55.870 54.840 -0.231 0.000 0.745 467 L CB -0.656 41.251 42.059 -0.254 0.000 0.892 467 L HN 0.156 nan 8.230 nan 0.000 0.431 468 Y N 0.216 120.339 120.300 -0.295 0.000 2.114 468 Y HA -0.307 4.243 4.550 0.000 0.000 0.282 468 Y C 2.704 178.142 175.900 -0.770 0.000 1.165 468 Y CA 1.512 59.322 58.100 -0.483 0.000 1.148 468 Y CB -0.800 37.385 38.460 -0.459 0.000 0.972 468 Y HN 0.150 nan 8.280 nan 0.000 0.504 469 A N -0.157 122.379 122.820 -0.474 0.000 1.940 469 A HA -0.193 4.127 4.320 0.000 0.000 0.219 469 A C 2.398 179.895 177.584 -0.145 0.000 1.176 469 A CA 1.984 53.816 52.037 -0.342 0.000 0.631 469 A CB -1.201 17.684 19.000 -0.191 0.000 0.814 469 A HN 0.439 nan 8.150 nan 0.000 0.446 470 A N -0.908 121.819 122.820 -0.154 0.000 1.970 470 A HA 0.132 4.452 4.320 0.000 0.000 0.216 470 A C 2.053 179.584 177.584 -0.089 0.000 1.170 470 A CA 1.471 53.456 52.037 -0.087 0.000 0.645 470 A CB -0.439 18.505 19.000 -0.094 0.000 0.816 470 A HN 0.653 nan 8.150 nan 0.000 0.447 471 L N -1.329 119.799 121.223 -0.159 0.000 2.072 471 L HA -0.068 4.272 4.340 0.000 0.000 0.205 471 L C 2.157 179.044 176.870 0.029 0.000 1.079 471 L CA 1.780 56.522 54.840 -0.163 0.000 0.752 471 L CB -1.041 40.840 42.059 -0.297 0.000 0.906 471 L HN 0.442 nan 8.230 nan 0.000 0.436 472 Y N -0.211 120.049 120.300 -0.066 0.000 2.207 472 Y HA -0.176 4.374 4.550 0.000 0.000 0.287 472 Y C 2.902 178.787 175.900 -0.025 0.000 1.156 472 Y CA 0.994 59.074 58.100 -0.033 0.000 1.182 472 Y CB -1.370 37.099 38.460 0.015 0.000 0.979 472 Y HN 0.250 nan 8.280 nan 0.000 0.521 473 S N -0.247 115.540 115.700 0.145 0.000 2.338 473 S HA -0.205 4.265 4.470 0.000 0.000 0.218 473 S C 1.942 176.567 174.600 0.042 0.000 1.032 473 S CA 1.281 59.528 58.200 0.079 0.000 0.999 473 S CB -0.298 62.934 63.200 0.054 0.000 0.905 473 S HN 0.538 nan 8.310 nan 0.000 0.439 474 Q N 0.519 120.331 119.800 0.020 0.000 2.181 474 Q HA -0.084 4.256 4.340 0.000 0.000 0.205 474 Q C 2.119 178.127 176.000 0.013 0.000 0.980 474 Q CA 1.032 56.840 55.803 0.009 0.000 0.862 474 Q CB -0.418 28.314 28.738 -0.009 0.000 0.905 474 Q HN 0.478 nan 8.270 nan 0.000 0.429 475 L N 0.014 121.246 121.223 0.016 0.000 2.093 475 L HA -0.123 4.217 4.340 0.000 0.000 0.208 475 L C 1.980 178.852 176.870 0.002 0.000 1.085 475 L CA 0.799 55.644 54.840 0.009 0.000 0.755 475 L CB -0.089 41.973 42.059 0.005 0.000 0.904 475 L HN 0.214 nan 8.230 nan 0.000 0.435 476 I N -0.855 119.720 120.570 0.009 0.000 3.564 476 I HA -0.041 4.129 4.170 0.000 0.000 0.294 476 I C 0.964 177.081 176.117 -0.000 0.000 1.289 476 I CA -0.055 61.243 61.300 -0.003 0.000 1.325 476 I CB -0.125 37.876 38.000 0.001 0.000 1.039 476 I HN 0.241 nan 8.210 nan 0.000 0.474 477 S N 0.000 115.703 115.700 0.006 0.000 2.498 477 S HA 0.000 4.470 4.470 0.000 0.000 0.327 477 S CA 0.000 58.203 58.200 0.005 0.000 1.107 477 S CB 0.000 63.206 63.200 0.010 0.000 0.593 477 S HN 0.000 nan 8.310 nan 0.000 0.517