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 2quu_1_B DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAMWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSXXXXX DATA SEQUENCE XXXXXXXISN HAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.077 177.300 -0.372 0.000 1.155 1 P CA 0.000 62.996 63.100 -0.174 0.000 0.800 1 P CB 0.000 31.568 31.700 -0.220 0.000 0.726 2 H N 0.804 119.858 119.070 -0.027 0.000 2.589 2 H HA 0.460 5.017 4.556 0.002 0.000 0.335 2 H C -0.429 174.769 175.328 -0.217 0.000 1.019 2 H CA -0.454 55.523 56.048 -0.117 0.000 1.213 2 H CB 2.567 32.266 29.762 -0.106 0.000 1.472 2 H HN -0.008 nan 8.280 nan 0.000 0.508 3 S N 2.486 118.084 115.700 -0.169 0.000 2.565 3 S HA 0.118 4.589 4.470 0.002 0.000 0.276 3 S C -0.198 174.135 174.600 -0.446 0.000 1.326 3 S CA -0.308 57.757 58.200 -0.226 0.000 1.045 3 S CB 0.200 63.316 63.200 -0.140 0.000 0.918 3 S HN 0.607 nan 8.310 nan 0.000 0.505 4 H N 3.625 122.623 119.070 -0.119 0.000 2.429 4 H HA 0.277 4.835 4.556 0.002 0.000 0.231 4 H C -2.416 172.840 175.328 -0.120 0.000 1.416 4 H CA -1.443 54.546 56.048 -0.099 0.000 1.443 4 H CB 0.043 29.747 29.762 -0.095 0.000 1.591 4 H HN 0.543 nan 8.280 nan 0.000 0.507 5 P HA -0.133 nan 4.420 nan 0.000 0.251 5 P C 0.836 178.119 177.300 -0.029 0.000 1.116 5 P CA 0.400 63.474 63.100 -0.045 0.000 0.776 5 P CB 0.537 32.212 31.700 -0.042 0.000 0.701 6 A N 4.047 126.847 122.820 -0.034 0.000 1.970 6 A HA 0.096 4.417 4.320 0.002 0.000 0.216 6 A C 0.725 178.294 177.584 -0.026 0.000 1.170 6 A CA 0.996 53.028 52.037 -0.009 0.000 0.645 6 A CB -0.080 18.939 19.000 0.033 0.000 0.816 6 A HN 0.501 nan 8.150 nan 0.000 0.447 7 L N -0.486 120.701 121.223 -0.060 0.000 2.371 7 L HA 0.423 4.764 4.340 0.002 0.000 0.262 7 L C 0.194 176.998 176.870 -0.110 0.000 1.006 7 L CA -0.828 53.955 54.840 -0.096 0.000 0.818 7 L CB 2.343 44.304 42.059 -0.163 0.000 1.354 7 L HN 0.215 nan 8.230 nan 0.000 0.415 8 T N -2.562 111.935 114.554 -0.096 0.000 2.847 8 T HA 0.356 4.707 4.350 0.002 0.000 0.279 8 T C -2.116 172.516 174.700 -0.113 0.000 0.984 8 T CA -1.762 60.288 62.100 -0.084 0.000 0.988 8 T CB 1.521 70.356 68.868 -0.056 0.000 1.040 8 T HN 0.299 nan 8.240 nan 0.000 0.528 9 P HA -0.043 nan 4.420 nan 0.000 0.218 9 P C 1.182 178.435 177.300 -0.077 0.000 1.148 9 P CA 0.939 63.986 63.100 -0.089 0.000 0.822 9 P CB 0.062 31.729 31.700 -0.055 0.000 0.784 10 E N -0.498 119.667 120.200 -0.058 0.000 2.072 10 E HA -0.168 4.183 4.350 0.002 0.000 0.191 10 E C 2.126 178.701 176.600 -0.042 0.000 0.985 10 E CA 1.208 57.584 56.400 -0.039 0.000 0.801 10 E CB -0.863 28.820 29.700 -0.028 0.000 0.750 10 E HN 0.379 nan 8.360 nan 0.000 0.452 11 Q N 0.344 120.107 119.800 -0.061 0.000 2.119 11 Q HA -0.094 4.247 4.340 0.002 0.000 0.201 11 Q C 1.994 177.945 176.000 -0.081 0.000 0.972 11 Q CA 1.162 56.930 55.803 -0.057 0.000 0.847 11 Q CB -0.080 28.619 28.738 -0.065 0.000 0.903 11 Q HN 0.177 nan 8.270 nan 0.000 0.433 12 K N 0.844 121.131 120.400 -0.187 0.000 2.057 12 K HA -0.153 4.168 4.320 0.002 0.000 0.206 12 K C 2.076 178.681 176.600 0.008 0.000 1.050 12 K CA 1.020 57.114 56.287 -0.322 0.000 0.935 12 K CB -0.075 32.032 32.500 -0.655 0.000 0.715 12 K HN 0.034 nan 8.250 nan 0.000 0.439 13 K N 1.634 122.032 120.400 -0.003 0.000 2.032 13 K HA -0.247 4.074 4.320 0.002 0.000 0.209 13 K C 2.132 178.769 176.600 0.061 0.000 1.048 13 K CA 1.773 58.086 56.287 0.042 0.000 0.927 13 K CB 0.015 32.519 32.500 0.007 0.000 0.712 13 K HN 0.155 nan 8.250 nan 0.000 0.441 14 E N 0.611 120.836 120.200 0.043 0.000 2.058 14 E HA -0.217 4.134 4.350 0.002 0.000 0.194 14 E C 2.107 178.758 176.600 0.085 0.000 0.997 14 E CA 1.369 57.799 56.400 0.051 0.000 0.801 14 E CB -0.109 29.611 29.700 0.034 0.000 0.746 14 E HN 0.340 nan 8.360 nan 0.000 0.450 15 L N 0.377 121.670 121.223 0.117 0.000 2.046 15 L HA -0.156 4.185 4.340 0.002 0.000 0.208 15 L C 2.848 179.824 176.870 0.178 0.000 1.077 15 L CA 1.245 56.178 54.840 0.155 0.000 0.747 15 L CB -0.506 41.685 42.059 0.220 0.000 0.896 15 L HN 0.182 nan 8.230 nan 0.000 0.432 16 S N -0.339 115.510 115.700 0.248 0.000 2.356 16 S HA -0.198 4.273 4.470 0.002 0.000 0.223 16 S C 1.662 176.415 174.600 0.255 0.000 1.032 16 S CA 1.556 59.910 58.200 0.258 0.000 1.005 16 S CB -0.212 63.147 63.200 0.266 0.000 0.867 16 S HN 0.388 nan 8.310 nan 0.000 0.449 17 D N 1.192 121.670 120.400 0.131 0.000 2.117 17 D HA -0.046 4.595 4.640 0.002 0.000 0.197 17 D C 1.872 178.229 176.300 0.096 0.000 0.987 17 D CA 1.077 55.124 54.000 0.080 0.000 0.829 17 D CB -0.381 40.441 40.800 0.036 0.000 0.961 17 D HN 0.461 nan 8.370 nan 0.000 0.460 18 I N 1.053 121.674 120.570 0.084 0.000 2.179 18 I HA -0.248 3.923 4.170 0.002 0.000 0.242 18 I C 2.483 178.605 176.117 0.008 0.000 1.088 18 I CA 1.026 62.359 61.300 0.055 0.000 1.357 18 I CB -0.219 37.824 38.000 0.071 0.000 1.051 18 I HN -0.076 nan 8.210 nan 0.000 0.409 19 A N 0.192 123.017 122.820 0.009 0.000 1.908 19 A HA -0.279 4.042 4.320 0.002 0.000 0.218 19 A C 2.059 179.555 177.584 -0.147 0.000 1.181 19 A CA 1.966 53.941 52.037 -0.104 0.000 0.627 19 A CB -1.051 17.881 19.000 -0.114 0.000 0.818 19 A HN 0.443 nan 8.150 nan 0.000 0.445 20 H N -0.712 118.315 119.070 -0.072 0.000 2.357 20 H HA 0.002 4.559 4.556 0.002 0.000 0.301 20 H C 2.329 177.612 175.328 -0.076 0.000 1.082 20 H CA 1.658 57.666 56.048 -0.066 0.000 1.342 20 H CB -0.050 29.689 29.762 -0.039 0.000 1.389 20 H HN 0.411 nan 8.280 nan 0.000 0.511 21 R N 0.082 120.611 120.500 0.049 0.000 2.096 21 R HA -0.102 4.239 4.340 0.002 0.000 0.235 21 R C 2.166 178.422 176.300 -0.072 0.000 1.127 21 R CA 1.471 57.569 56.100 -0.004 0.000 0.968 21 R CB -0.307 29.995 30.300 0.004 0.000 0.861 21 R HN 0.354 nan 8.270 nan 0.000 0.440 22 I N 0.684 121.169 120.570 -0.141 0.000 2.226 22 I HA -0.181 3.991 4.170 0.002 0.000 0.245 22 I C 1.760 177.730 176.117 -0.245 0.000 1.100 22 I CA 1.115 62.270 61.300 -0.242 0.000 1.374 22 I CB -0.019 37.722 38.000 -0.433 0.000 1.057 22 I HN 0.037 nan 8.210 nan 0.000 0.413 23 V N -1.434 118.348 119.914 -0.219 0.000 3.099 23 V HA 0.541 4.662 4.120 0.002 0.000 0.356 23 V C 0.794 176.812 176.094 -0.126 0.000 1.364 23 V CA -0.793 61.382 62.300 -0.208 0.000 1.229 23 V CB -1.008 30.678 31.823 -0.228 0.000 1.227 23 V HN 0.152 nan 8.190 nan 0.000 0.493 24 A N 1.510 124.279 122.820 -0.086 0.000 2.520 24 A HA 0.500 4.822 4.320 0.002 0.000 0.235 24 A C -1.917 175.645 177.584 -0.036 0.000 1.065 24 A CA -0.842 51.174 52.037 -0.035 0.000 0.764 24 A CB -0.651 18.337 19.000 -0.019 0.000 1.002 24 A HN 0.508 nan 8.150 nan 0.000 0.502 25 P HA 0.066 nan 4.420 nan 0.000 0.259 25 P C 1.080 178.382 177.300 0.003 0.000 1.155 25 P CA 2.318 65.417 63.100 -0.000 0.000 0.759 25 P CB 0.162 31.867 31.700 0.008 0.000 0.753 26 G N 2.090 110.901 108.800 0.017 0.000 2.179 26 G HA2 -0.270 3.691 3.960 0.002 0.000 0.260 26 G HA3 -0.270 3.691 3.960 0.002 0.000 0.260 26 G C 0.039 174.966 174.900 0.045 0.000 0.977 26 G CA -0.004 45.120 45.100 0.040 0.000 0.641 26 G HN 0.547 nan 8.290 nan 0.000 0.533 27 K N 0.192 120.579 120.400 -0.022 0.000 2.156 27 K HA 0.663 4.984 4.320 0.002 0.000 0.254 27 K C 0.501 176.907 176.600 -0.323 0.000 0.950 27 K CA -0.143 56.090 56.287 -0.090 0.000 0.849 27 K CB 2.018 34.457 32.500 -0.101 0.000 1.100 27 K HN 0.353 nan 8.250 nan 0.000 0.434 28 G N 1.186 109.615 108.800 -0.618 0.000 2.921 28 G HA2 0.633 4.594 3.960 0.002 0.000 0.291 28 G HA3 0.633 4.594 3.960 0.002 0.000 0.291 28 G C -1.239 173.100 174.900 -0.935 0.000 1.370 28 G CA -0.801 43.372 45.100 -1.544 0.000 0.847 28 G HN 0.446 nan 8.290 nan 0.000 0.532 29 I N 0.395 120.436 120.570 -0.882 0.000 2.433 29 I HA 0.349 4.520 4.170 0.002 0.000 0.292 29 I C -0.874 175.265 176.117 0.036 0.000 1.001 29 I CA -0.770 60.373 61.300 -0.261 0.000 1.119 29 I CB 2.087 39.983 38.000 -0.173 0.000 1.289 29 I HN 0.299 nan 8.210 nan 0.000 0.438 30 L N 6.952 128.253 121.223 0.130 0.000 2.260 30 L HA 0.641 4.983 4.340 0.002 0.000 0.289 30 L C 0.004 176.944 176.870 0.117 0.000 1.057 30 L CA -0.040 54.914 54.840 0.190 0.000 0.811 30 L CB 0.951 43.112 42.059 0.169 0.000 1.184 30 L HN 0.666 nan 8.230 nan 0.000 0.429 31 A N 4.944 127.844 122.820 0.134 0.000 2.478 31 A HA 0.720 5.041 4.320 0.002 0.000 0.327 31 A C 0.490 178.101 177.584 0.044 0.000 1.431 31 A CA 0.074 52.169 52.037 0.097 0.000 1.014 31 A CB 0.153 19.232 19.000 0.131 0.000 1.143 31 A HN 1.101 nan 8.150 nan 0.000 0.532 32 A N 2.822 125.635 122.820 -0.012 0.000 2.701 32 A HA 0.357 4.678 4.320 0.002 0.000 0.297 32 A C 0.502 178.074 177.584 -0.019 0.000 1.197 32 A CA 0.168 52.171 52.037 -0.057 0.000 0.963 32 A CB -0.126 18.766 19.000 -0.179 0.000 1.175 32 A HN 0.719 nan 8.150 nan 0.000 0.531 33 D N -0.163 120.254 120.400 0.029 0.000 2.434 33 D HA 0.071 4.712 4.640 0.002 0.000 0.232 33 D C -0.360 176.000 176.300 0.100 0.000 1.166 33 D CA -0.067 53.994 54.000 0.101 0.000 0.830 33 D CB -0.096 40.761 40.800 0.095 0.000 0.960 33 D HN 0.382 nan 8.370 nan 0.000 0.497 34 E N 0.668 120.862 120.200 -0.012 0.000 2.373 34 E HA 0.230 4.581 4.350 0.002 0.000 0.267 34 E C 0.601 176.947 176.600 -0.423 0.000 1.032 34 E CA -0.324 55.998 56.400 -0.129 0.000 0.889 34 E CB 0.900 30.556 29.700 -0.072 0.000 0.984 34 E HN 0.269 nan 8.360 nan 0.000 0.425 35 S N 1.150 116.464 115.700 -0.642 0.000 2.686 35 S HA 0.155 4.627 4.470 0.002 0.000 0.270 35 S C 1.017 175.324 174.600 -0.489 0.000 1.194 35 S CA -0.537 57.002 58.200 -1.101 0.000 0.990 35 S CB 1.096 63.766 63.200 -0.884 0.000 1.029 35 S HN 0.469 nan 8.310 nan 0.000 0.560 36 T N 0.932 115.266 114.554 -0.367 0.000 2.759 36 T HA 0.005 4.356 4.350 0.002 0.000 0.269 36 T C 1.937 176.568 174.700 -0.116 0.000 1.042 36 T CA 1.729 63.737 62.100 -0.154 0.000 1.140 36 T CB -1.098 67.728 68.868 -0.071 0.000 0.864 36 T HN 0.841 nan 8.240 nan 0.000 0.455 37 G N 1.129 109.853 108.800 -0.126 0.000 2.421 37 G HA2 -0.139 3.822 3.960 0.002 0.000 0.217 37 G HA3 -0.139 3.822 3.960 0.002 0.000 0.217 37 G C 1.853 176.702 174.900 -0.085 0.000 1.143 37 G CA 1.070 46.119 45.100 -0.085 0.000 0.784 37 G HN 0.626 nan 8.290 nan 0.000 0.541 38 S N 0.045 115.675 115.700 -0.116 0.000 2.470 38 S HA 0.092 4.563 4.470 0.002 0.000 0.225 38 S C 2.076 176.632 174.600 -0.073 0.000 1.006 38 S CA 0.555 58.701 58.200 -0.090 0.000 0.934 38 S CB 0.009 63.148 63.200 -0.101 0.000 0.778 38 S HN 0.150 nan 8.310 nan 0.000 0.517 39 I N 1.950 122.470 120.570 -0.083 0.000 3.226 39 I HA 0.334 4.505 4.170 0.002 0.000 0.277 39 I C 2.255 178.348 176.117 -0.040 0.000 1.243 39 I CA 0.048 61.318 61.300 -0.049 0.000 1.459 39 I CB -0.619 37.359 38.000 -0.037 0.000 1.093 39 I HN 0.278 nan 8.210 nan 0.000 0.453 40 A N 0.885 123.678 122.820 -0.045 0.000 1.852 40 A HA -0.305 4.016 4.320 0.002 0.000 0.217 40 A C 2.314 179.877 177.584 -0.035 0.000 1.215 40 A CA 2.294 54.309 52.037 -0.035 0.000 0.641 40 A CB -0.784 18.194 19.000 -0.036 0.000 0.838 40 A HN 0.430 nan 8.150 nan 0.000 0.450 41 K N -1.226 119.153 120.400 -0.035 0.000 2.281 41 K HA -0.154 4.167 4.320 0.002 0.000 0.203 41 K C 2.275 178.853 176.600 -0.037 0.000 1.046 41 K CA 1.381 57.648 56.287 -0.034 0.000 0.938 41 K CB -0.124 32.357 32.500 -0.031 0.000 0.737 41 K HN 0.321 nan 8.250 nan 0.000 0.458 42 R N 1.188 121.665 120.500 -0.038 0.000 2.061 42 R HA -0.022 4.320 4.340 0.002 0.000 0.230 42 R C 2.035 178.300 176.300 -0.058 0.000 1.140 42 R CA 1.321 57.395 56.100 -0.044 0.000 0.940 42 R CB -0.428 29.846 30.300 -0.044 0.000 0.839 42 R HN 0.098 nan 8.270 nan 0.000 0.429 43 L N 0.260 121.450 121.223 -0.055 0.000 2.201 43 L HA -0.106 4.235 4.340 0.002 0.000 0.212 43 L C 2.552 179.378 176.870 -0.073 0.000 1.105 43 L CA 1.138 55.942 54.840 -0.059 0.000 0.775 43 L CB -0.434 41.615 42.059 -0.017 0.000 0.913 43 L HN 0.391 nan 8.230 nan 0.000 0.440 44 Q N 0.299 120.066 119.800 -0.055 0.000 2.224 44 Q HA -0.177 4.165 4.340 0.002 0.000 0.203 44 Q C 2.295 178.261 176.000 -0.058 0.000 0.970 44 Q CA 1.643 57.414 55.803 -0.054 0.000 0.865 44 Q CB 0.102 28.816 28.738 -0.040 0.000 0.922 44 Q HN 0.567 nan 8.270 nan 0.000 0.445 45 S N 0.253 115.920 115.700 -0.055 0.000 2.481 45 S HA -0.090 4.381 4.470 0.002 0.000 0.231 45 S C 1.530 176.092 174.600 -0.064 0.000 0.996 45 S CA 0.781 58.951 58.200 -0.049 0.000 0.942 45 S CB -0.431 62.746 63.200 -0.038 0.000 0.768 45 S HN 0.580 nan 8.310 nan 0.000 0.520 46 I N -2.645 117.870 120.570 -0.092 0.000 3.877 46 I HA 0.590 4.761 4.170 0.002 0.000 0.332 46 I C 0.922 176.944 176.117 -0.158 0.000 1.525 46 I CA -0.312 60.911 61.300 -0.128 0.000 1.146 46 I CB -0.445 37.454 38.000 -0.168 0.000 1.137 46 I HN 0.197 nan 8.210 nan 0.000 0.424 47 G N 2.092 110.820 108.800 -0.119 0.000 2.395 47 G HA2 -0.241 3.720 3.960 0.002 0.000 0.300 47 G HA3 -0.241 3.720 3.960 0.002 0.000 0.300 47 G C -0.028 174.784 174.900 -0.148 0.000 0.998 47 G CA 0.781 45.812 45.100 -0.114 0.000 1.046 47 G HN 0.533 nan 8.290 nan 0.000 0.513 48 T N 0.379 114.839 114.554 -0.157 0.000 2.792 48 T HA 0.439 4.790 4.350 0.002 0.000 0.280 48 T C 0.246 174.893 174.700 -0.089 0.000 0.990 48 T CA -0.661 61.334 62.100 -0.176 0.000 0.960 48 T CB 1.665 70.356 68.868 -0.295 0.000 0.939 48 T HN 0.406 nan 8.240 nan 0.000 0.439 49 E N 2.293 122.455 120.200 -0.063 0.000 2.442 49 E HA -0.036 4.315 4.350 0.002 0.000 0.262 49 E C 0.288 176.892 176.600 0.007 0.000 1.004 49 E CA -0.149 56.236 56.400 -0.025 0.000 0.928 49 E CB 0.392 30.082 29.700 -0.016 0.000 0.937 49 E HN 0.363 nan 8.360 nan 0.000 0.446 50 N N 2.720 121.427 118.700 0.011 0.000 3.188 50 N HA -0.004 4.737 4.740 0.002 0.000 0.279 50 N C -1.105 174.431 175.510 0.043 0.000 1.213 50 N CA -0.133 52.934 53.050 0.030 0.000 1.138 50 N CB -0.025 38.468 38.487 0.010 0.000 1.417 50 N HN 0.426 nan 8.380 nan 0.000 0.526 51 T N -2.365 112.228 114.554 0.065 0.000 2.936 51 T HA 0.259 4.610 4.350 0.002 0.000 0.282 51 T C 1.044 175.805 174.700 0.101 0.000 1.003 51 T CA -0.716 61.427 62.100 0.071 0.000 1.005 51 T CB 1.645 70.552 68.868 0.065 0.000 1.097 51 T HN 0.333 nan 8.240 nan 0.000 0.532 52 E N -0.078 120.180 120.200 0.098 0.000 2.106 52 E HA -0.203 4.149 4.350 0.002 0.000 0.192 52 E C 1.802 178.492 176.600 0.149 0.000 0.984 52 E CA 1.262 57.735 56.400 0.121 0.000 0.806 52 E CB -0.049 29.716 29.700 0.108 0.000 0.750 52 E HN 0.758 nan 8.360 nan 0.000 0.458 53 E N 0.997 121.281 120.200 0.139 0.000 2.072 53 E HA -0.173 4.178 4.350 0.002 0.000 0.191 53 E C 1.706 178.449 176.600 0.237 0.000 0.985 53 E CA 1.590 58.089 56.400 0.166 0.000 0.801 53 E CB -0.235 29.537 29.700 0.121 0.000 0.750 53 E HN 0.242 nan 8.360 nan 0.000 0.452 54 N N 0.410 119.249 118.700 0.232 0.000 2.188 54 N HA -0.094 4.647 4.740 0.002 0.000 0.184 54 N C 1.781 177.528 175.510 0.394 0.000 1.018 54 N CA 1.079 54.343 53.050 0.356 0.000 0.858 54 N CB -0.232 38.434 38.487 0.298 0.000 0.989 54 N HN 0.217 nan 8.380 nan 0.000 0.426 55 R N 0.679 121.343 120.500 0.273 0.000 2.092 55 R HA 0.012 4.353 4.340 0.002 0.000 0.231 55 R C 2.256 178.684 176.300 0.213 0.000 1.119 55 R CA 0.674 56.915 56.100 0.235 0.000 0.970 55 R CB -0.166 30.234 30.300 0.168 0.000 0.864 55 R HN 0.227 nan 8.270 nan 0.000 0.440 56 R N 0.256 120.903 120.500 0.245 0.000 2.081 56 R HA -0.153 4.188 4.340 0.002 0.000 0.235 56 R C 2.064 178.521 176.300 0.261 0.000 1.131 56 R CA 1.426 57.701 56.100 0.292 0.000 0.960 56 R CB -0.277 30.193 30.300 0.283 0.000 0.856 56 R HN 0.144 nan 8.270 nan 0.000 0.436 57 F N 0.350 120.373 119.950 0.122 0.000 2.134 57 F HA -0.243 4.285 4.527 0.002 0.000 0.299 57 F C 2.071 177.770 175.800 -0.168 0.000 1.097 57 F CA 1.557 59.585 58.000 0.047 0.000 1.264 57 F CB -0.546 38.536 39.000 0.138 0.000 1.001 57 F HN 0.074 nan 8.300 nan 0.000 0.479 58 Y N 1.036 121.150 120.300 -0.310 0.000 2.181 58 Y HA -0.170 4.382 4.550 0.002 0.000 0.288 58 Y C 2.431 178.003 175.900 -0.546 0.000 1.146 58 Y CA 1.687 59.356 58.100 -0.719 0.000 1.164 58 Y CB -0.620 37.472 38.460 -0.613 0.000 0.982 58 Y HN -0.122 nan 8.280 nan 0.000 0.515 59 R N 0.536 120.718 120.500 -0.530 0.000 2.081 59 R HA -0.171 4.170 4.340 0.002 0.000 0.235 59 R C 2.432 178.251 176.300 -0.802 0.000 1.131 59 R CA 1.730 57.404 56.100 -0.710 0.000 0.960 59 R CB -0.931 29.019 30.300 -0.584 0.000 0.856 59 R HN 0.615 nan 8.270 nan 0.000 0.436 60 Q N 0.285 119.739 119.800 -0.577 0.000 2.084 60 Q HA -0.159 4.183 4.340 0.002 0.000 0.202 60 Q C 2.006 177.718 176.000 -0.480 0.000 0.978 60 Q CA 1.598 57.178 55.803 -0.373 0.000 0.844 60 Q CB -0.221 28.466 28.738 -0.085 0.000 0.898 60 Q HN 0.426 nan 8.270 nan 0.000 0.426 61 L N 0.239 121.061 121.223 -0.670 0.000 2.012 61 L HA -0.230 4.111 4.340 0.002 0.000 0.210 61 L C 2.173 178.735 176.870 -0.514 0.000 1.073 61 L CA 1.355 55.822 54.840 -0.622 0.000 0.748 61 L CB -0.165 41.440 42.059 -0.755 0.000 0.891 61 L HN 0.347 nan 8.230 nan 0.000 0.431 62 L N -1.119 119.685 121.223 -0.698 0.000 2.044 62 L HA -0.203 4.138 4.340 0.002 0.000 0.205 62 L C 2.394 178.969 176.870 -0.492 0.000 1.075 62 L CA 0.604 54.985 54.840 -0.765 0.000 0.747 62 L CB -0.483 40.973 42.059 -1.005 0.000 0.903 62 L HN 0.247 nan 8.230 nan 0.000 0.435 63 L N -0.314 120.634 121.223 -0.458 0.000 2.275 63 L HA -0.119 4.222 4.340 0.002 0.000 0.215 63 L C 2.176 178.964 176.870 -0.138 0.000 1.119 63 L CA 1.811 56.479 54.840 -0.287 0.000 0.790 63 L CB -1.083 40.745 42.059 -0.385 0.000 0.919 63 L HN 0.404 nan 8.230 nan 0.000 0.443 64 T N -3.663 110.805 114.554 -0.143 0.000 3.214 64 T HA 0.563 4.914 4.350 0.002 0.000 0.264 64 T C 0.687 175.365 174.700 -0.036 0.000 1.012 64 T CA -0.010 62.051 62.100 -0.065 0.000 0.901 64 T CB -0.179 68.652 68.868 -0.062 0.000 1.070 64 T HN 0.134 nan 8.240 nan 0.000 0.561 65 A N 2.269 125.090 122.820 0.001 0.000 2.429 65 A HA 0.458 4.779 4.320 0.002 0.000 0.242 65 A C 0.541 178.145 177.584 0.034 0.000 1.088 65 A CA -0.396 51.674 52.037 0.055 0.000 0.784 65 A CB -0.226 18.893 19.000 0.199 0.000 1.038 65 A HN 0.775 nan 8.150 nan 0.000 0.501 66 D N -0.116 120.298 120.400 0.023 0.000 2.354 66 D HA 0.047 4.688 4.640 0.002 0.000 0.238 66 D C 0.061 176.365 176.300 0.007 0.000 1.250 66 D CA -0.006 54.000 54.000 0.011 0.000 0.911 66 D CB 0.328 41.133 40.800 0.007 0.000 1.163 66 D HN 0.413 nan 8.370 nan 0.000 0.456 67 D N -0.452 119.951 120.400 0.004 0.000 2.354 67 D HA -0.130 4.511 4.640 0.002 0.000 0.216 67 D C 1.734 178.030 176.300 -0.006 0.000 0.970 67 D CA 0.572 54.573 54.000 0.002 0.000 0.905 67 D CB -0.101 40.701 40.800 0.003 0.000 0.903 67 D HN 0.419 nan 8.370 nan 0.000 0.508 68 R N 0.289 120.780 120.500 -0.015 0.000 2.127 68 R HA -0.106 4.235 4.340 0.002 0.000 0.238 68 R C 2.364 178.638 176.300 -0.044 0.000 1.134 68 R CA 1.105 57.188 56.100 -0.028 0.000 0.975 68 R CB -0.203 30.075 30.300 -0.036 0.000 0.865 68 R HN 0.249 nan 8.270 nan 0.000 0.447 69 V N -1.234 118.648 119.914 -0.054 0.000 3.041 69 V HA -0.073 4.048 4.120 0.002 0.000 0.260 69 V C 1.269 177.353 176.094 -0.016 0.000 1.105 69 V CA 1.322 63.578 62.300 -0.072 0.000 1.125 69 V CB -0.428 31.339 31.823 -0.094 0.000 0.730 69 V HN 0.098 nan 8.190 nan 0.000 0.479 70 N N 2.416 121.115 118.700 -0.002 0.000 2.021 70 N HA -0.115 4.626 4.740 0.002 0.000 0.198 70 N C -0.373 175.141 175.510 0.007 0.000 1.041 70 N CA 2.640 55.695 53.050 0.008 0.000 0.862 70 N CB -1.722 36.769 38.487 0.006 0.000 1.048 70 N HN 0.521 nan 8.380 nan 0.000 0.427 71 P HA 0.129 nan 4.420 nan 0.000 0.242 71 P C 0.325 177.634 177.300 0.016 0.000 1.197 71 P CA 0.748 63.851 63.100 0.006 0.000 0.765 71 P CB 0.019 31.721 31.700 0.004 0.000 0.936 72 C N -0.684 118.631 119.300 0.024 0.000 2.674 72 C HA 0.257 4.718 4.460 0.002 0.000 0.276 72 C C 1.114 176.172 174.990 0.113 0.000 1.300 72 C CA -0.122 58.940 59.018 0.073 0.000 1.732 72 C CB -0.297 27.463 27.740 0.035 0.000 2.076 72 C HN 0.091 nan 8.230 nan 0.000 0.548 73 I N 1.998 122.601 120.570 0.056 0.000 2.359 73 I HA 0.279 4.450 4.170 0.002 0.000 0.284 73 I C 1.305 177.411 176.117 -0.018 0.000 1.018 73 I CA 0.154 61.476 61.300 0.038 0.000 1.173 73 I CB 0.317 38.369 38.000 0.086 0.000 1.326 73 I HN 0.240 nan 8.210 nan 0.000 0.462 74 G N 4.635 113.379 108.800 -0.092 0.000 2.494 74 G HA2 0.298 4.260 3.960 0.002 0.000 0.216 74 G HA3 0.298 4.260 3.960 0.002 0.000 0.216 74 G C 0.626 175.482 174.900 -0.073 0.000 1.140 74 G CA 0.391 45.432 45.100 -0.099 0.000 0.801 74 G HN 0.703 nan 8.290 nan 0.000 0.536 75 G N -1.585 107.179 108.800 -0.060 0.000 2.704 75 G HA2 0.494 4.456 3.960 0.002 0.000 0.293 75 G HA3 0.494 4.456 3.960 0.002 0.000 0.293 75 G C -2.133 172.852 174.900 0.141 0.000 1.421 75 G CA -0.385 44.761 45.100 0.077 0.000 0.870 75 G HN 0.326 nan 8.290 nan 0.000 0.492 76 V N 1.247 121.290 119.914 0.215 0.000 2.623 76 V HA 0.441 4.563 4.120 0.002 0.000 0.304 76 V C -0.351 175.771 176.094 0.047 0.000 1.054 76 V CA -0.551 61.809 62.300 0.100 0.000 0.882 76 V CB 1.575 33.399 31.823 0.002 0.000 1.002 76 V HN 0.667 nan 8.190 nan 0.000 0.424 77 I N 5.878 126.469 120.570 0.035 0.000 2.353 77 I HA 0.523 4.694 4.170 0.002 0.000 0.293 77 I C -0.466 175.593 176.117 -0.098 0.000 0.992 77 I CA -0.284 60.965 61.300 -0.084 0.000 1.268 77 I CB 1.161 39.173 38.000 0.021 0.000 1.387 77 I HN 0.343 nan 8.210 nan 0.000 0.478 78 L N 5.037 126.166 121.223 -0.157 0.000 2.301 78 L HA 0.556 4.897 4.340 0.002 0.000 0.264 78 L C -0.639 176.210 176.870 -0.035 0.000 1.016 78 L CA -0.773 54.011 54.840 -0.093 0.000 0.821 78 L CB 2.033 44.012 42.059 -0.133 0.000 1.346 78 L HN 0.384 nan 8.230 nan 0.000 0.429 79 F N -0.472 119.427 119.950 -0.086 0.000 2.378 79 F HA 0.259 4.787 4.527 0.002 0.000 0.325 79 F C 1.508 177.327 175.800 0.032 0.000 1.097 79 F CA 0.072 58.059 58.000 -0.022 0.000 1.079 79 F CB 0.979 39.991 39.000 0.020 0.000 1.240 79 F HN 0.554 nan 8.300 nan 0.000 0.519 80 H N 1.523 120.277 119.070 -0.526 0.000 2.272 80 H HA -0.266 4.291 4.556 0.002 0.000 0.289 80 H C 2.165 177.609 175.328 0.192 0.000 1.100 80 H CA 2.707 58.684 56.048 -0.118 0.000 1.209 80 H CB -0.124 29.539 29.762 -0.166 0.000 1.348 80 H HN 0.818 nan 8.280 nan 0.000 0.481 81 E N -1.010 119.460 120.200 0.450 0.000 2.065 81 E HA -0.236 4.115 4.350 0.002 0.000 0.201 81 E C 2.007 178.780 176.600 0.289 0.000 1.016 81 E CA 2.268 58.917 56.400 0.416 0.000 0.818 81 E CB -0.173 29.783 29.700 0.427 0.000 0.749 81 E HN 0.631 nan 8.360 nan 0.000 0.453 82 T N 1.417 116.122 114.554 0.253 0.000 2.881 82 T HA -0.153 4.198 4.350 0.002 0.000 0.270 82 T C 1.745 176.540 174.700 0.157 0.000 1.068 82 T CA 0.972 63.209 62.100 0.228 0.000 1.131 82 T CB -0.228 68.708 68.868 0.113 0.000 0.871 82 T HN 0.141 nan 8.240 nan 0.000 0.479 83 L N 0.180 121.362 121.223 -0.069 0.000 2.265 83 L HA 0.001 4.342 4.340 0.002 0.000 0.215 83 L C 1.006 177.552 176.870 -0.539 0.000 1.117 83 L CA 1.570 56.201 54.840 -0.348 0.000 0.782 83 L CB -0.448 41.250 42.059 -0.601 0.000 0.914 83 L HN 0.273 nan 8.230 nan 0.000 0.441 84 Y N -1.193 119.102 120.300 -0.009 0.000 2.584 84 Y HA 0.348 4.900 4.550 0.002 0.000 0.254 84 Y C 0.803 176.683 175.900 -0.033 0.000 1.177 84 Y CA -0.634 57.449 58.100 -0.029 0.000 1.216 84 Y CB -0.092 38.340 38.460 -0.047 0.000 1.172 84 Y HN 0.220 nan 8.280 nan 0.000 0.529 85 Q N 0.577 120.406 119.800 0.048 0.000 2.193 85 Q HA 0.481 4.823 4.340 0.002 0.000 0.246 85 Q C -0.563 175.089 176.000 -0.581 0.000 0.959 85 Q CA -0.780 54.953 55.803 -0.116 0.000 0.904 85 Q CB 1.773 30.560 28.738 0.081 0.000 1.238 85 Q HN 0.133 nan 8.270 nan 0.000 0.469 86 K N -0.010 119.998 120.400 -0.653 0.000 2.385 86 K HA 0.653 4.975 4.320 0.002 0.000 0.248 86 K C -1.018 175.123 176.600 -0.766 0.000 0.955 86 K CA -0.681 55.170 56.287 -0.726 0.000 0.816 86 K CB 1.949 34.264 32.500 -0.309 0.000 1.250 86 K HN 0.637 nan 8.250 nan 0.000 0.434 87 A N 0.812 123.284 122.820 -0.579 0.000 2.280 87 A HA 0.102 4.424 4.320 0.002 0.000 0.268 87 A C 0.370 177.903 177.584 -0.084 0.000 1.111 87 A CA -0.179 51.749 52.037 -0.181 0.000 0.814 87 A CB 0.067 19.069 19.000 0.004 0.000 1.093 87 A HN 0.831 nan 8.150 nan 0.000 0.498 88 D N 0.202 120.604 120.400 0.003 0.000 2.221 88 D HA -0.151 4.491 4.640 0.002 0.000 0.204 88 D C 0.847 177.150 176.300 0.005 0.000 0.982 88 D CA 1.803 55.818 54.000 0.025 0.000 0.857 88 D CB -0.196 40.644 40.800 0.066 0.000 0.934 88 D HN 0.719 nan 8.370 nan 0.000 0.475 89 D N -1.051 119.346 120.400 -0.006 0.000 2.336 89 D HA 0.116 4.758 4.640 0.002 0.000 0.229 89 D C 1.534 177.820 176.300 -0.024 0.000 1.061 89 D CA 0.682 54.678 54.000 -0.007 0.000 0.875 89 D CB -0.182 40.617 40.800 -0.001 0.000 0.904 89 D HN 0.197 nan 8.370 nan 0.000 0.525 90 G N 0.265 109.036 108.800 -0.047 0.000 2.179 90 G HA2 -0.332 3.630 3.960 0.002 0.000 0.260 90 G HA3 -0.332 3.630 3.960 0.002 0.000 0.260 90 G C 0.243 175.095 174.900 -0.079 0.000 0.977 90 G CA -0.129 44.935 45.100 -0.060 0.000 0.641 90 G HN 0.451 nan 8.290 nan 0.000 0.533 91 R N 1.734 122.185 120.500 -0.082 0.000 2.298 91 R HA 0.369 4.710 4.340 0.002 0.000 0.310 91 R C -2.176 174.037 176.300 -0.145 0.000 1.068 91 R CA -1.453 54.601 56.100 -0.077 0.000 0.957 91 R CB 0.863 31.142 30.300 -0.035 0.000 1.003 91 R HN 0.190 nan 8.270 nan 0.000 0.454 92 P HA -0.071 nan 4.420 nan 0.000 0.268 92 P C 0.251 177.499 177.300 -0.087 0.000 1.205 92 P CA 0.023 63.025 63.100 -0.164 0.000 0.771 92 P CB 0.440 32.089 31.700 -0.086 0.000 0.858 93 F N 3.331 123.238 119.950 -0.072 0.000 2.154 93 F HA -0.118 4.410 4.527 0.002 0.000 0.301 93 F C -0.402 175.341 175.800 -0.095 0.000 1.087 93 F CA 1.594 59.541 58.000 -0.088 0.000 1.274 93 F CB -2.858 36.080 39.000 -0.103 0.000 1.009 93 F HN 0.382 nan 8.300 nan 0.000 0.485 94 P HA -0.214 nan 4.420 nan 0.000 0.216 94 P C 1.716 179.022 177.300 0.010 0.000 1.150 94 P CA 1.708 64.805 63.100 -0.004 0.000 0.837 94 P CB -0.166 31.496 31.700 -0.063 0.000 0.786 95 Q N -0.208 119.600 119.800 0.012 0.000 2.119 95 Q HA -0.117 4.225 4.340 0.002 0.000 0.201 95 Q C 1.847 177.862 176.000 0.026 0.000 0.972 95 Q CA 1.414 57.224 55.803 0.011 0.000 0.847 95 Q CB -0.438 28.300 28.738 0.000 0.000 0.903 95 Q HN 0.014 nan 8.270 nan 0.000 0.433 96 V N 1.062 121.007 119.914 0.053 0.000 2.343 96 V HA -0.291 3.831 4.120 0.002 0.000 0.247 96 V C 2.271 178.386 176.094 0.036 0.000 1.051 96 V CA 1.716 64.052 62.300 0.060 0.000 1.036 96 V CB -0.484 31.415 31.823 0.128 0.000 0.654 96 V HN 0.391 nan 8.190 nan 0.000 0.451 97 I N -0.470 120.118 120.570 0.030 0.000 2.163 97 I HA -0.247 3.925 4.170 0.002 0.000 0.240 97 I C 2.584 178.712 176.117 0.018 0.000 1.081 97 I CA 1.687 62.994 61.300 0.012 0.000 1.353 97 I CB -0.465 37.533 38.000 -0.003 0.000 1.054 97 I HN 0.229 nan 8.210 nan 0.000 0.407 98 K N 0.826 121.237 120.400 0.018 0.000 2.063 98 K HA -0.185 4.136 4.320 0.002 0.000 0.208 98 K C 2.198 178.808 176.600 0.017 0.000 1.048 98 K CA 1.996 58.294 56.287 0.019 0.000 0.928 98 K CB -0.339 32.170 32.500 0.016 0.000 0.713 98 K HN 0.406 nan 8.250 nan 0.000 0.442 99 S N 1.089 116.799 115.700 0.016 0.000 2.469 99 S HA -0.115 4.356 4.470 0.002 0.000 0.238 99 S C 1.381 175.989 174.600 0.014 0.000 0.998 99 S CA 1.055 59.264 58.200 0.014 0.000 0.957 99 S CB -0.111 63.097 63.200 0.014 0.000 0.764 99 S HN 0.229 nan 8.310 nan 0.000 0.514 100 K N 0.570 120.980 120.400 0.016 0.000 2.410 100 K HA 0.333 4.654 4.320 0.002 0.000 0.200 100 K C 1.056 177.665 176.600 0.015 0.000 1.023 100 K CA 0.295 56.592 56.287 0.016 0.000 1.149 100 K CB 0.140 32.651 32.500 0.019 0.000 0.859 100 K HN 0.492 nan 8.250 nan 0.000 0.514 101 G N 0.985 109.794 108.800 0.015 0.000 2.143 101 G HA2 -0.230 3.731 3.960 0.002 0.000 0.249 101 G HA3 -0.230 3.731 3.960 0.002 0.000 0.249 101 G C 0.261 175.171 174.900 0.016 0.000 0.981 101 G CA -0.124 44.984 45.100 0.013 0.000 0.665 101 G HN 0.477 nan 8.290 nan 0.000 0.528 102 G N -1.113 107.701 108.800 0.023 0.000 2.410 102 G HA2 0.694 4.656 3.960 0.002 0.000 0.330 102 G HA3 0.694 4.656 3.960 0.002 0.000 0.330 102 G C -0.182 174.751 174.900 0.055 0.000 1.142 102 G CA -0.146 44.974 45.100 0.033 0.000 0.902 102 G HN 0.846 nan 8.290 nan 0.000 0.491 103 V N 0.945 120.914 119.914 0.092 0.000 2.509 103 V HA 0.282 4.403 4.120 0.002 0.000 0.284 103 V C 0.274 176.511 176.094 0.238 0.000 1.047 103 V CA -0.593 61.804 62.300 0.162 0.000 0.952 103 V CB 1.582 33.516 31.823 0.185 0.000 0.988 103 V HN 0.476 nan 8.190 nan 0.000 0.469 104 V N 3.872 123.852 119.914 0.111 0.000 2.432 104 V HA 0.683 4.804 4.120 0.002 0.000 0.275 104 V C 0.763 176.609 176.094 -0.413 0.000 1.043 104 V CA 0.035 62.292 62.300 -0.072 0.000 0.925 104 V CB 1.184 32.947 31.823 -0.101 0.000 0.985 104 V HN 1.012 nan 8.190 nan 0.000 0.466 105 G N 3.625 111.930 108.800 -0.825 0.000 2.473 105 G HA2 0.732 4.693 3.960 0.002 0.000 0.321 105 G HA3 0.732 4.693 3.960 0.002 0.000 0.321 105 G C -1.585 172.854 174.900 -0.769 0.000 1.200 105 G CA -0.561 43.575 45.100 -1.607 0.000 0.963 105 G HN 0.594 nan 8.290 nan 0.000 0.483 106 I N -0.105 120.075 120.570 -0.651 0.000 2.499 106 I HA 0.452 4.623 4.170 0.002 0.000 0.288 106 I C -0.173 175.734 176.117 -0.351 0.000 1.048 106 I CA -1.223 59.765 61.300 -0.520 0.000 1.062 106 I CB 1.982 39.497 38.000 -0.807 0.000 1.238 106 I HN 0.407 nan 8.210 nan 0.000 0.426 107 K N 6.084 126.337 120.400 -0.246 0.000 2.339 107 K HA 0.343 4.664 4.320 0.002 0.000 0.286 107 K C 0.436 176.943 176.600 -0.156 0.000 1.050 107 K CA 0.076 56.292 56.287 -0.119 0.000 0.956 107 K CB 0.780 33.276 32.500 -0.008 0.000 0.990 107 K HN 0.629 nan 8.250 nan 0.000 0.475 108 V N 0.110 120.002 119.914 -0.037 0.000 3.556 108 V HA 0.090 4.211 4.120 0.002 0.000 0.287 108 V C 0.134 176.221 176.094 -0.012 0.000 1.422 108 V CA -0.031 62.301 62.300 0.053 0.000 1.038 108 V CB -0.541 31.440 31.823 0.263 0.000 0.850 108 V HN 0.833 nan 8.190 nan 0.000 0.437 109 D N 0.779 121.021 120.400 -0.263 0.000 2.360 109 D HA 0.215 4.856 4.640 0.002 0.000 0.242 109 D C 0.247 176.292 176.300 -0.424 0.000 1.184 109 D CA -0.266 53.277 54.000 -0.761 0.000 0.930 109 D CB 0.955 40.904 40.800 -1.418 0.000 1.161 109 D HN 0.150 nan 8.370 nan 0.000 0.447 110 K N 0.186 120.325 120.400 -0.436 0.000 2.699 110 K HA 0.419 4.740 4.320 0.002 0.000 0.210 110 K C 0.024 176.512 176.600 -0.187 0.000 1.076 110 K CA -0.050 56.114 56.287 -0.206 0.000 1.109 110 K CB 0.501 32.928 32.500 -0.120 0.000 0.862 110 K HN 0.735 nan 8.250 nan 0.000 0.470 111 G N 0.105 108.753 108.800 -0.253 0.000 2.795 111 G HA2 -0.230 3.731 3.960 0.002 0.000 0.664 111 G HA3 -0.230 3.731 3.960 0.002 0.000 0.664 111 G C -0.340 174.451 174.900 -0.182 0.000 1.381 111 G CA -0.563 44.427 45.100 -0.182 0.000 0.853 111 G HN 0.319 nan 8.290 nan 0.000 0.545 112 V N -1.672 118.169 119.914 -0.122 0.000 2.904 112 V HA 0.879 5.000 4.120 0.002 0.000 0.305 112 V C 1.011 177.076 176.094 -0.049 0.000 1.067 112 V CA 0.138 62.389 62.300 -0.082 0.000 1.044 112 V CB 1.197 32.986 31.823 -0.056 0.000 1.050 112 V HN 2.248 nan 8.190 nan 0.000 0.475 113 V N -0.777 119.122 119.914 -0.025 0.000 3.007 113 V HA 0.740 4.862 4.120 0.002 0.000 0.311 113 V C -2.766 173.329 176.094 0.001 0.000 1.120 113 V CA -2.253 60.041 62.300 -0.010 0.000 0.980 113 V CB 1.825 33.647 31.823 -0.002 0.000 1.033 113 V HN 0.889 nan 8.190 nan 0.000 0.429 114 P HA 0.325 nan 4.420 nan 0.000 0.276 114 P C -0.774 176.535 177.300 0.014 0.000 1.230 114 P CA -0.110 62.995 63.100 0.009 0.000 0.776 114 P CB 1.174 32.878 31.700 0.007 0.000 0.888 115 L N 2.789 124.022 121.223 0.018 0.000 2.261 115 L HA 0.365 4.706 4.340 0.002 0.000 0.289 115 L C 1.027 177.909 176.870 0.019 0.000 1.059 115 L CA -0.781 54.071 54.840 0.021 0.000 0.816 115 L CB 0.837 42.910 42.059 0.024 0.000 1.191 115 L HN 0.431 nan 8.230 nan 0.000 0.431 116 A N 2.710 125.540 122.820 0.018 0.000 2.498 116 A HA 0.448 4.770 4.320 0.002 0.000 0.239 116 A C 1.244 178.838 177.584 0.017 0.000 1.068 116 A CA 0.672 52.719 52.037 0.016 0.000 0.766 116 A CB 0.131 19.140 19.000 0.015 0.000 1.003 116 A HN 1.117 nan 8.150 nan 0.000 0.497 117 G N 1.006 109.816 108.800 0.017 0.000 2.157 117 G HA2 -0.101 3.861 3.960 0.002 0.000 0.248 117 G HA3 -0.101 3.861 3.960 0.002 0.000 0.248 117 G C 0.427 175.339 174.900 0.021 0.000 0.979 117 G CA 1.162 46.272 45.100 0.017 0.000 0.650 117 G HN 2.269 nan 8.290 nan 0.000 0.529 118 T N -2.797 111.772 114.554 0.025 0.000 2.926 118 T HA 0.572 4.924 4.350 0.002 0.000 0.289 118 T C 0.008 174.731 174.700 0.038 0.000 1.054 118 T CA -0.125 61.995 62.100 0.033 0.000 1.015 118 T CB 1.922 70.808 68.868 0.032 0.000 1.167 118 T HN 0.273 nan 8.240 nan 0.000 0.526 119 N N 0.139 118.870 118.700 0.052 0.000 2.968 119 N HA 0.357 5.098 4.740 0.002 0.000 0.271 119 N C 1.197 176.729 175.510 0.037 0.000 1.174 119 N CA 0.271 53.352 53.050 0.052 0.000 1.096 119 N CB -0.820 37.714 38.487 0.078 0.000 1.403 119 N HN 1.158 nan 8.380 nan 0.000 0.522 120 G N 1.417 110.234 108.800 0.028 0.000 2.153 120 G HA2 -0.282 3.679 3.960 0.002 0.000 0.252 120 G HA3 -0.282 3.679 3.960 0.002 0.000 0.252 120 G C -0.157 174.755 174.900 0.019 0.000 0.994 120 G CA 0.092 45.205 45.100 0.021 0.000 0.698 120 G HN 0.604 nan 8.290 nan 0.000 0.521 121 E N 0.167 120.380 120.200 0.023 0.000 2.314 121 E HA 0.603 4.954 4.350 0.002 0.000 0.262 121 E C 0.727 177.337 176.600 0.018 0.000 1.093 121 E CA 0.269 56.682 56.400 0.022 0.000 0.908 121 E CB 0.976 30.692 29.700 0.027 0.000 1.091 121 E HN 0.461 nan 8.360 nan 0.000 0.425 122 T N -1.881 112.683 114.554 0.017 0.000 2.865 122 T HA 0.543 4.894 4.350 0.002 0.000 0.294 122 T C -0.258 174.456 174.700 0.023 0.000 1.119 122 T CA -0.797 61.311 62.100 0.015 0.000 1.007 122 T CB 1.996 70.865 68.868 0.003 0.000 1.225 122 T HN 0.387 nan 8.240 nan 0.000 0.515 123 T N -0.502 114.069 114.554 0.028 0.000 2.773 123 T HA 0.729 5.081 4.350 0.002 0.000 0.278 123 T C -0.988 173.739 174.700 0.044 0.000 1.011 123 T CA -0.425 61.707 62.100 0.052 0.000 1.014 123 T CB 1.678 70.585 68.868 0.066 0.000 1.293 123 T HN 0.871 nan 8.240 nan 0.000 0.554 124 T N 1.878 116.489 114.554 0.095 0.000 2.887 124 T HA 0.590 4.942 4.350 0.002 0.000 0.288 124 T C -0.806 173.950 174.700 0.093 0.000 1.021 124 T CA -0.735 61.369 62.100 0.007 0.000 1.000 124 T CB 1.613 70.413 68.868 -0.113 0.000 1.034 124 T HN 0.737 nan 8.240 nan 0.000 0.467 125 Q N 0.360 120.113 119.800 -0.079 0.000 2.306 125 Q HA 0.781 5.122 4.340 0.002 0.000 0.269 125 Q C 0.410 176.327 176.000 -0.139 0.000 1.053 125 Q CA -1.102 54.714 55.803 0.021 0.000 0.879 125 Q CB 1.608 30.350 28.738 0.006 0.000 1.344 125 Q HN 0.877 nan 8.270 nan 0.000 0.464 126 G N -0.257 108.620 108.800 0.128 0.000 2.507 126 G HA2 -0.147 3.814 3.960 0.002 0.000 0.205 126 G HA3 -0.147 3.814 3.960 0.002 0.000 0.205 126 G C 0.329 175.486 174.900 0.428 0.000 0.996 126 G CA -0.016 45.172 45.100 0.146 0.000 0.776 126 G HN 0.485 nan 8.290 nan 0.000 0.532 127 L N 0.652 122.126 121.223 0.418 0.000 2.313 127 L HA 0.202 4.544 4.340 0.002 0.000 0.214 127 L C 0.450 177.418 176.870 0.164 0.000 1.119 127 L CA 0.208 55.211 54.840 0.271 0.000 0.809 127 L CB -0.216 41.945 42.059 0.171 0.000 0.933 127 L HN 0.039 nan 8.230 nan 0.000 0.449 128 D N 1.377 121.857 120.400 0.134 0.000 2.412 128 D HA 0.211 4.852 4.640 0.002 0.000 0.257 128 D C 1.251 177.596 176.300 0.074 0.000 1.217 128 D CA 1.114 55.164 54.000 0.084 0.000 0.897 128 D CB 0.809 41.647 40.800 0.063 0.000 1.132 128 D HN 0.281 nan 8.370 nan 0.000 0.493 129 G N 2.144 110.979 108.800 0.058 0.000 2.168 129 G HA2 -0.348 3.613 3.960 0.002 0.000 0.257 129 G HA3 -0.348 3.613 3.960 0.002 0.000 0.257 129 G C 1.009 175.945 174.900 0.061 0.000 0.997 129 G CA 0.536 45.661 45.100 0.043 0.000 0.708 129 G HN 0.515 nan 8.290 nan 0.000 0.520 130 L N 1.025 122.308 121.223 0.098 0.000 2.083 130 L HA 0.118 4.459 4.340 0.002 0.000 0.209 130 L C 2.709 179.642 176.870 0.106 0.000 1.083 130 L CA 3.020 57.943 54.840 0.139 0.000 0.752 130 L CB -0.746 41.431 42.059 0.197 0.000 0.899 130 L HN 0.376 nan 8.230 nan 0.000 0.433 131 S N -0.720 115.021 115.700 0.069 0.000 2.359 131 S HA -0.217 4.254 4.470 0.002 0.000 0.224 131 S C 1.858 176.479 174.600 0.036 0.000 1.035 131 S CA 1.593 59.822 58.200 0.049 0.000 1.018 131 S CB -0.219 62.999 63.200 0.031 0.000 0.876 131 S HN 0.598 nan 8.310 nan 0.000 0.448 132 E N 0.904 121.116 120.200 0.019 0.000 2.110 132 E HA -0.031 4.320 4.350 0.002 0.000 0.193 132 E C 2.338 178.916 176.600 -0.036 0.000 0.988 132 E CA 0.967 57.363 56.400 -0.007 0.000 0.804 132 E CB -0.181 29.510 29.700 -0.015 0.000 0.745 132 E HN 0.460 nan 8.360 nan 0.000 0.458 133 R N -0.371 120.109 120.500 -0.033 0.000 2.081 133 R HA -0.076 4.265 4.340 0.002 0.000 0.235 133 R C 2.353 178.609 176.300 -0.074 0.000 1.131 133 R CA 1.393 57.411 56.100 -0.137 0.000 0.960 133 R CB -0.619 29.667 30.300 -0.024 0.000 0.856 133 R HN 0.254 nan 8.270 nan 0.000 0.436 134 C N 0.056 119.428 119.300 0.120 0.000 2.429 134 C HA -0.063 4.398 4.460 0.002 0.000 0.277 134 C C 2.919 177.982 174.990 0.120 0.000 1.262 134 C CA 0.770 59.908 59.018 0.200 0.000 1.733 134 C CB -0.910 26.919 27.740 0.148 0.000 2.010 134 C HN 0.601 nan 8.230 nan 0.000 0.483 135 A N -0.244 122.608 122.820 0.053 0.000 1.933 135 A HA -0.250 4.071 4.320 0.002 0.000 0.218 135 A C 2.057 179.657 177.584 0.026 0.000 1.175 135 A CA 2.175 54.233 52.037 0.034 0.000 0.628 135 A CB -0.597 18.412 19.000 0.014 0.000 0.814 135 A HN 0.600 nan 8.150 nan 0.000 0.444 136 Q N -1.491 118.296 119.800 -0.022 0.000 2.083 136 Q HA -0.107 4.235 4.340 0.002 0.000 0.198 136 Q C 1.704 177.727 176.000 0.037 0.000 0.969 136 Q CA 1.665 57.446 55.803 -0.037 0.000 0.838 136 Q CB -0.517 28.140 28.738 -0.134 0.000 0.900 136 Q HN 0.666 nan 8.270 nan 0.000 0.436 137 Y N 0.412 120.752 120.300 0.066 0.000 2.224 137 Y HA -0.160 4.391 4.550 0.002 0.000 0.289 137 Y C 2.190 178.088 175.900 -0.004 0.000 1.146 137 Y CA 1.538 59.655 58.100 0.028 0.000 1.182 137 Y CB -0.499 37.967 38.460 0.011 0.000 0.983 137 Y HN 0.115 nan 8.280 nan 0.000 0.524 138 K N 0.918 121.420 120.400 0.169 0.000 2.009 138 K HA -0.170 4.151 4.320 0.002 0.000 0.210 138 K C 1.849 178.490 176.600 0.068 0.000 1.049 138 K CA 1.767 58.110 56.287 0.094 0.000 0.929 138 K CB -0.215 32.330 32.500 0.075 0.000 0.714 138 K HN 0.151 nan 8.250 nan 0.000 0.440 139 K N 0.220 120.659 120.400 0.065 0.000 2.152 139 K HA -0.116 4.206 4.320 0.002 0.000 0.206 139 K C 0.690 177.322 176.600 0.053 0.000 1.048 139 K CA 1.418 57.735 56.287 0.050 0.000 0.933 139 K CB -0.064 32.462 32.500 0.043 0.000 0.721 139 K HN 0.252 nan 8.250 nan 0.000 0.447 140 D N -0.531 119.914 120.400 0.074 0.000 2.325 140 D HA 0.063 4.705 4.640 0.002 0.000 0.234 140 D C 0.874 177.165 176.300 -0.015 0.000 1.122 140 D CA 0.536 54.567 54.000 0.051 0.000 0.850 140 D CB 0.728 41.590 40.800 0.103 0.000 0.921 140 D HN 0.426 nan 8.370 nan 0.000 0.513 141 G N 0.210 109.010 108.800 0.000 0.000 2.176 141 G HA2 -0.171 3.790 3.960 0.002 0.000 0.232 141 G HA3 -0.171 3.790 3.960 0.002 0.000 0.232 141 G C 0.474 175.352 174.900 -0.038 0.000 0.986 141 G CA -0.015 45.073 45.100 -0.021 0.000 0.643 141 G HN 0.576 nan 8.290 nan 0.000 0.522 142 A N 0.026 122.821 122.820 -0.042 0.000 2.309 142 A HA 0.687 5.008 4.320 0.002 0.000 0.298 142 A C 0.640 178.211 177.584 -0.022 0.000 1.165 142 A CA 0.311 52.291 52.037 -0.095 0.000 0.821 142 A CB 0.657 19.555 19.000 -0.169 0.000 1.102 142 A HN 0.107 nan 8.150 nan 0.000 0.500 143 D N 0.276 120.679 120.400 0.004 0.000 2.474 143 D HA 0.215 4.856 4.640 0.002 0.000 0.213 143 D C -0.462 175.965 176.300 0.211 0.000 1.120 143 D CA 0.818 54.885 54.000 0.111 0.000 0.836 143 D CB 0.457 41.345 40.800 0.147 0.000 1.019 143 D HN 0.544 nan 8.370 nan 0.000 0.507 144 F N 0.039 119.984 119.950 -0.009 0.000 2.662 144 F HA 0.788 5.316 4.527 0.002 0.000 0.312 144 F C -1.443 174.361 175.800 0.007 0.000 1.113 144 F CA -1.523 56.476 58.000 -0.001 0.000 0.951 144 F CB 1.161 40.155 39.000 -0.011 0.000 1.344 144 F HN -0.191 nan 8.300 nan 0.000 0.462 145 A N 1.938 124.877 122.820 0.197 0.000 2.437 145 A HA 0.915 5.236 4.320 0.002 0.000 0.292 145 A C -1.567 176.205 177.584 0.313 0.000 1.173 145 A CA -0.856 51.258 52.037 0.128 0.000 0.785 145 A CB 1.856 21.003 19.000 0.245 0.000 1.351 145 A HN 1.006 nan 8.150 nan 0.000 0.431 146 M N 1.117 120.848 119.600 0.220 0.000 2.393 146 M HA 0.650 5.132 4.480 0.002 0.000 0.299 146 M C -2.083 174.269 176.300 0.087 0.000 1.103 146 M CA -0.590 54.826 55.300 0.193 0.000 0.910 146 M CB 1.844 34.509 32.600 0.109 0.000 1.659 146 M HN 0.780 nan 8.290 nan 0.000 0.445 147 W N 6.472 127.594 121.300 -0.296 0.000 2.968 147 W HA 0.539 5.200 4.660 0.002 0.000 0.337 147 W C -1.920 174.419 176.519 -0.301 0.000 1.060 147 W CA -0.516 56.509 57.345 -0.534 0.000 1.240 147 W CB 1.491 30.060 29.460 -1.484 0.000 1.370 147 W HN 0.844 nan 8.180 nan 0.000 0.459 148 R N 5.209 125.582 120.500 -0.212 0.000 2.295 148 R HA 0.628 4.969 4.340 0.002 0.000 0.324 148 R C -1.218 175.034 176.300 -0.080 0.000 0.968 148 R CA -0.020 56.032 56.100 -0.081 0.000 0.837 148 R CB 0.918 31.164 30.300 -0.089 0.000 1.133 148 R HN 0.437 nan 8.270 nan 0.000 0.450 149 C N 3.949 123.284 119.300 0.057 0.000 2.376 149 C HA 0.611 5.072 4.460 0.002 0.000 0.335 149 C C -0.487 174.519 174.990 0.025 0.000 1.229 149 C CA -0.570 58.487 59.018 0.065 0.000 1.867 149 C CB 1.542 29.356 27.740 0.124 0.000 2.319 149 C HN 0.562 nan 8.230 nan 0.000 0.515 150 V N 4.550 124.471 119.914 0.013 0.000 2.487 150 V HA 0.582 4.703 4.120 0.002 0.000 0.298 150 V C -0.385 175.717 176.094 0.013 0.000 1.028 150 V CA -0.315 61.990 62.300 0.008 0.000 0.860 150 V CB 1.412 33.232 31.823 -0.006 0.000 0.991 150 V HN 0.687 nan 8.190 nan 0.000 0.427 151 L N 4.023 125.254 121.223 0.013 0.000 2.370 151 L HA 0.705 5.047 4.340 0.002 0.000 0.266 151 L C -0.481 176.393 176.870 0.007 0.000 1.002 151 L CA -0.706 54.141 54.840 0.011 0.000 0.818 151 L CB 2.495 44.560 42.059 0.010 0.000 1.325 151 L HN 0.564 nan 8.230 nan 0.000 0.418 152 K N 2.153 122.555 120.400 0.004 0.000 2.371 152 K HA 0.599 4.920 4.320 0.002 0.000 0.251 152 K C -1.287 175.298 176.600 -0.024 0.000 0.934 152 K CA -0.627 55.659 56.287 -0.001 0.000 0.798 152 K CB 2.039 34.547 32.500 0.013 0.000 1.204 152 K HN 0.502 nan 8.250 nan 0.000 0.427 153 I N 3.242 123.770 120.570 -0.071 0.000 2.325 153 I HA 0.356 4.527 4.170 0.002 0.000 0.291 153 I C 0.578 176.666 176.117 -0.047 0.000 1.019 153 I CA -0.094 61.125 61.300 -0.134 0.000 1.302 153 I CB 1.349 39.075 38.000 -0.457 0.000 1.401 153 I HN 0.807 nan 8.210 nan 0.000 0.485 154 G N 3.875 112.660 108.800 -0.025 0.000 2.782 154 G HA2 0.201 4.162 3.960 0.002 0.000 0.304 154 G HA3 0.201 4.162 3.960 0.002 0.000 0.304 154 G C 0.154 175.024 174.900 -0.049 0.000 1.315 154 G CA -0.341 44.749 45.100 -0.018 0.000 0.791 154 G HN 0.574 nan 8.290 nan 0.000 0.519 155 E N -1.127 118.994 120.200 -0.133 0.000 2.118 155 E HA -0.128 4.223 4.350 0.002 0.000 0.195 155 E C 0.965 177.420 176.600 -0.241 0.000 0.992 155 E CA 1.474 57.714 56.400 -0.267 0.000 0.804 155 E CB -0.047 29.354 29.700 -0.499 0.000 0.741 155 E HN 0.629 nan 8.360 nan 0.000 0.458 156 H N -1.229 117.853 119.070 0.019 0.000 2.767 156 H HA 0.188 4.745 4.556 0.002 0.000 0.260 156 H C -0.701 174.639 175.328 0.020 0.000 1.172 156 H CA 0.020 56.080 56.048 0.019 0.000 1.048 156 H CB 0.972 30.745 29.762 0.018 0.000 1.697 156 H HN 0.014 nan 8.280 nan 0.000 0.606 157 T N -1.184 113.425 114.554 0.091 0.000 2.906 157 T HA 0.373 4.725 4.350 0.002 0.000 0.295 157 T C -3.147 171.572 174.700 0.032 0.000 1.061 157 T CA -2.535 59.600 62.100 0.059 0.000 1.000 157 T CB 2.989 71.881 68.868 0.040 0.000 1.103 157 T HN -0.168 nan 8.240 nan 0.000 0.486 158 P HA 0.237 nan 4.420 nan 0.000 0.276 158 P C 0.159 177.488 177.300 0.048 0.000 1.235 158 P CA -0.218 62.902 63.100 0.033 0.000 0.772 158 P CB 0.886 32.598 31.700 0.019 0.000 0.871 159 S N 2.176 117.905 115.700 0.048 0.000 2.624 159 S HA 0.369 4.840 4.470 0.002 0.000 0.263 159 S C 1.638 176.259 174.600 0.036 0.000 1.287 159 S CA -0.036 58.193 58.200 0.048 0.000 0.990 159 S CB 0.550 63.777 63.200 0.045 0.000 0.950 159 S HN 0.499 nan 8.310 nan 0.000 0.561 160 A N 0.817 123.656 122.820 0.033 0.000 1.908 160 A HA -0.070 4.251 4.320 0.002 0.000 0.218 160 A C 2.065 179.662 177.584 0.022 0.000 1.181 160 A CA 1.749 53.802 52.037 0.026 0.000 0.627 160 A CB -1.141 17.873 19.000 0.024 0.000 0.818 160 A HN 0.975 nan 8.150 nan 0.000 0.445 161 L N -0.252 120.984 121.223 0.022 0.000 2.017 161 L HA -0.077 4.264 4.340 0.002 0.000 0.208 161 L C 2.659 179.543 176.870 0.023 0.000 1.073 161 L CA 2.341 57.194 54.840 0.022 0.000 0.745 161 L CB -0.866 41.206 42.059 0.021 0.000 0.894 161 L HN 0.343 nan 8.230 nan 0.000 0.432 162 A N -0.207 122.628 122.820 0.025 0.000 1.877 162 A HA -0.186 4.135 4.320 0.002 0.000 0.216 162 A C 2.279 179.876 177.584 0.021 0.000 1.186 162 A CA 2.165 54.218 52.037 0.025 0.000 0.620 162 A CB -0.900 18.115 19.000 0.026 0.000 0.822 162 A HN 0.532 nan 8.150 nan 0.000 0.443 163 I N -0.985 119.596 120.570 0.017 0.000 2.142 163 I HA -0.273 3.899 4.170 0.002 0.000 0.240 163 I C 2.781 178.901 176.117 0.006 0.000 1.078 163 I CA 1.674 62.980 61.300 0.009 0.000 1.343 163 I CB -0.356 37.648 38.000 0.007 0.000 1.046 163 I HN 0.391 nan 8.210 nan 0.000 0.405 164 M N 0.966 120.572 119.600 0.011 0.000 2.067 164 M HA -0.244 4.237 4.480 0.002 0.000 0.260 164 M C 2.236 178.543 176.300 0.012 0.000 1.069 164 M CA 2.149 57.456 55.300 0.011 0.000 1.117 164 M CB -0.772 31.837 32.600 0.016 0.000 1.334 164 M HN 0.167 nan 8.290 nan 0.000 0.407 165 E N 0.669 120.880 120.200 0.019 0.000 2.072 165 E HA -0.153 4.199 4.350 0.002 0.000 0.191 165 E C 1.634 178.249 176.600 0.025 0.000 0.985 165 E CA 1.834 58.249 56.400 0.025 0.000 0.801 165 E CB -0.512 29.207 29.700 0.033 0.000 0.750 165 E HN 0.574 nan 8.360 nan 0.000 0.452 166 N N 0.073 118.788 118.700 0.025 0.000 2.188 166 N HA -0.095 4.646 4.740 0.002 0.000 0.184 166 N C 1.675 177.180 175.510 -0.007 0.000 1.018 166 N CA 1.260 54.331 53.050 0.035 0.000 0.858 166 N CB -0.219 38.291 38.487 0.038 0.000 0.989 166 N HN 0.309 nan 8.380 nan 0.000 0.426 167 A N 1.478 124.280 122.820 -0.029 0.000 1.902 167 A HA -0.185 4.136 4.320 0.002 0.000 0.217 167 A C 2.126 179.645 177.584 -0.108 0.000 1.181 167 A CA 1.681 53.675 52.037 -0.071 0.000 0.623 167 A CB -0.798 18.169 19.000 -0.055 0.000 0.818 167 A HN 0.308 nan 8.150 nan 0.000 0.443 168 N N -0.497 118.162 118.700 -0.069 0.000 2.120 168 N HA -0.126 4.616 4.740 0.002 0.000 0.188 168 N C 1.533 176.923 175.510 -0.199 0.000 1.024 168 N CA 1.535 54.528 53.050 -0.096 0.000 0.852 168 N CB -0.285 38.209 38.487 0.012 0.000 1.003 168 N HN 0.153 nan 8.380 nan 0.000 0.424 169 V N 0.288 120.130 119.914 -0.119 0.000 2.515 169 V HA -0.074 4.047 4.120 0.002 0.000 0.250 169 V C 1.987 177.859 176.094 -0.370 0.000 1.058 169 V CA 1.177 63.382 62.300 -0.158 0.000 1.064 169 V CB -0.331 31.517 31.823 0.042 0.000 0.675 169 V HN 0.351 nan 8.190 nan 0.000 0.461 170 L N -0.081 120.961 121.223 -0.302 0.000 2.083 170 L HA -0.105 4.237 4.340 0.002 0.000 0.209 170 L C 2.723 179.414 176.870 -0.297 0.000 1.083 170 L CA 1.580 56.223 54.840 -0.327 0.000 0.752 170 L CB -0.736 41.220 42.059 -0.172 0.000 0.899 170 L HN 0.418 nan 8.230 nan 0.000 0.433 171 A N -0.397 122.190 122.820 -0.388 0.000 1.898 171 A HA -0.169 4.152 4.320 0.002 0.000 0.216 171 A C 2.369 179.629 177.584 -0.540 0.000 1.181 171 A CA 1.145 52.875 52.037 -0.513 0.000 0.620 171 A CB -0.354 18.156 19.000 -0.816 0.000 0.819 171 A HN 0.214 nan 8.150 nan 0.000 0.442 172 R N -1.292 118.881 120.500 -0.544 0.000 2.073 172 R HA -0.167 4.174 4.340 0.002 0.000 0.234 172 R C 2.099 178.236 176.300 -0.272 0.000 1.134 172 R CA 1.855 57.764 56.100 -0.318 0.000 0.952 172 R CB -1.220 28.955 30.300 -0.210 0.000 0.850 172 R HN 0.794 nan 8.270 nan 0.000 0.433 173 Y N 1.013 120.982 120.300 -0.552 0.000 2.181 173 Y HA -0.177 4.374 4.550 0.002 0.000 0.288 173 Y C 2.159 177.873 175.900 -0.310 0.000 1.146 173 Y CA 1.462 59.213 58.100 -0.581 0.000 1.164 173 Y CB -0.549 37.188 38.460 -1.205 0.000 0.982 173 Y HN 0.044 nan 8.280 nan 0.000 0.515 174 A N -0.365 122.040 122.820 -0.692 0.000 1.902 174 A HA -0.197 4.125 4.320 0.002 0.000 0.217 174 A C 2.532 179.912 177.584 -0.340 0.000 1.181 174 A CA 1.960 53.626 52.037 -0.618 0.000 0.623 174 A CB -1.500 17.292 19.000 -0.347 0.000 0.818 174 A HN 0.562 nan 8.150 nan 0.000 0.443 175 S N -0.342 115.225 115.700 -0.223 0.000 2.353 175 S HA -0.146 4.325 4.470 0.002 0.000 0.222 175 S C 1.913 176.461 174.600 -0.086 0.000 1.035 175 S CA 1.589 59.734 58.200 -0.092 0.000 1.025 175 S CB -0.519 62.668 63.200 -0.020 0.000 0.902 175 S HN 0.489 nan 8.310 nan 0.000 0.440 176 I N 0.835 121.339 120.570 -0.110 0.000 2.226 176 I HA -0.220 3.952 4.170 0.002 0.000 0.245 176 I C 2.584 178.661 176.117 -0.068 0.000 1.100 176 I CA 0.880 62.143 61.300 -0.061 0.000 1.374 176 I CB -0.605 37.377 38.000 -0.031 0.000 1.057 176 I HN 0.427 nan 8.210 nan 0.000 0.413 177 C N 0.488 119.694 119.300 -0.158 0.000 2.413 177 C HA -0.191 4.271 4.460 0.002 0.000 0.277 177 C C 2.855 177.808 174.990 -0.062 0.000 1.228 177 C CA 0.932 59.876 59.018 -0.125 0.000 1.731 177 C CB -1.120 26.452 27.740 -0.279 0.000 2.042 177 C HN 0.517 nan 8.230 nan 0.000 0.468 178 Q N -0.155 119.601 119.800 -0.074 0.000 2.234 178 Q HA -0.207 4.134 4.340 0.002 0.000 0.206 178 Q C 2.142 178.142 176.000 0.000 0.000 0.980 178 Q CA 1.056 56.852 55.803 -0.012 0.000 0.869 178 Q CB -0.267 28.480 28.738 0.015 0.000 0.912 178 Q HN 0.681 nan 8.270 nan 0.000 0.436 179 Q N 0.024 119.820 119.800 -0.008 0.000 2.436 179 Q HA -0.002 4.339 4.340 0.002 0.000 0.209 179 Q C 0.660 176.665 176.000 0.008 0.000 0.965 179 Q CA 0.696 56.500 55.803 0.001 0.000 0.910 179 Q CB 0.219 28.958 28.738 0.002 0.000 0.980 179 Q HN 0.412 nan 8.270 nan 0.000 0.491 180 N N -0.749 117.959 118.700 0.013 0.000 2.282 180 N HA 0.116 4.857 4.740 0.002 0.000 0.240 180 N C 0.349 175.880 175.510 0.034 0.000 1.182 180 N CA 0.569 53.635 53.050 0.026 0.000 0.874 180 N CB 1.475 39.986 38.487 0.039 0.000 1.126 180 N HN 0.238 nan 8.380 nan 0.000 0.516 181 G N 1.174 109.992 108.800 0.030 0.000 2.153 181 G HA2 -0.236 3.726 3.960 0.002 0.000 0.252 181 G HA3 -0.236 3.726 3.960 0.002 0.000 0.252 181 G C -0.067 174.867 174.900 0.056 0.000 0.994 181 G CA -0.061 45.063 45.100 0.040 0.000 0.698 181 G HN 0.252 nan 8.290 nan 0.000 0.521 182 I N 0.878 121.479 120.570 0.052 0.000 2.354 182 I HA 0.351 4.522 4.170 0.002 0.000 0.292 182 I C 0.767 176.921 176.117 0.061 0.000 0.989 182 I CA -1.147 60.194 61.300 0.068 0.000 1.188 182 I CB 1.597 39.636 38.000 0.064 0.000 1.342 182 I HN -0.145 nan 8.210 nan 0.000 0.457 183 V N 9.424 129.405 119.914 0.111 0.000 2.439 183 V HA 0.167 4.288 4.120 0.002 0.000 0.271 183 V C -1.880 174.269 176.094 0.092 0.000 1.040 183 V CA -1.126 61.226 62.300 0.086 0.000 1.002 183 V CB 0.918 32.790 31.823 0.082 0.000 1.000 183 V HN 0.562 nan 8.190 nan 0.000 0.477 184 P HA 0.350 nan 4.420 nan 0.000 0.287 184 P C -0.622 176.724 177.300 0.077 0.000 1.281 184 P CA -0.244 62.822 63.100 -0.057 0.000 0.781 184 P CB 1.159 32.584 31.700 -0.458 0.000 0.903 185 I N 3.933 124.651 120.570 0.247 0.000 2.304 185 I HA 0.170 4.341 4.170 0.002 0.000 0.291 185 I C 0.375 176.639 176.117 0.245 0.000 1.018 185 I CA -0.965 60.436 61.300 0.169 0.000 1.260 185 I CB 1.545 39.647 38.000 0.170 0.000 1.390 185 I HN 0.021 nan 8.210 nan 0.000 0.475 186 V N 6.633 126.625 119.914 0.131 0.000 2.432 186 V HA 0.129 4.251 4.120 0.002 0.000 0.271 186 V C 0.380 176.505 176.094 0.052 0.000 1.046 186 V CA -0.308 62.060 62.300 0.113 0.000 0.945 186 V CB 1.122 32.932 31.823 -0.023 0.000 0.992 186 V HN 0.733 nan 8.190 nan 0.000 0.471 187 E N 8.127 128.372 120.200 0.077 0.000 2.256 187 E HA 0.351 4.702 4.350 0.002 0.000 0.243 187 E C -2.590 174.039 176.600 0.049 0.000 0.925 187 E CA -1.884 54.548 56.400 0.054 0.000 0.748 187 E CB 1.658 31.398 29.700 0.067 0.000 1.206 187 E HN 0.468 nan 8.360 nan 0.000 0.428 188 P HA 0.173 nan 4.420 nan 0.000 0.219 188 P C -0.830 176.485 177.300 0.024 0.000 1.847 188 P CA -0.331 62.779 63.100 0.016 0.000 1.110 188 P CB 0.205 31.894 31.700 -0.017 0.000 1.839 189 E N 3.427 123.646 120.200 0.033 0.000 2.257 189 E HA 0.186 4.538 4.350 0.002 0.000 0.278 189 E C -0.637 175.981 176.600 0.031 0.000 1.049 189 E CA -0.475 55.947 56.400 0.038 0.000 0.876 189 E CB 0.285 30.008 29.700 0.038 0.000 1.035 189 E HN 0.354 nan 8.360 nan 0.000 0.419 190 I N 6.517 127.108 120.570 0.035 0.000 2.297 190 I HA 0.136 4.307 4.170 0.002 0.000 0.291 190 I C 0.120 176.260 176.117 0.038 0.000 1.033 190 I CA -0.569 60.746 61.300 0.025 0.000 1.253 190 I CB 0.701 38.712 38.000 0.018 0.000 1.396 190 I HN 0.492 nan 8.210 nan 0.000 0.476 191 L N 8.701 129.944 121.223 0.033 0.000 2.483 191 L HA 0.099 4.441 4.340 0.002 0.000 0.276 191 L C -1.023 175.905 176.870 0.096 0.000 1.213 191 L CA -0.917 53.951 54.840 0.047 0.000 0.843 191 L CB 0.192 42.272 42.059 0.035 0.000 1.107 191 L HN 0.472 nan 8.230 nan 0.000 0.487 192 P HA 0.016 nan 4.420 nan 0.000 0.249 192 P C -0.363 177.068 177.300 0.218 0.000 1.229 192 P CA -0.054 63.151 63.100 0.175 0.000 0.788 192 P CB 0.103 31.862 31.700 0.098 0.000 1.072 193 D N 1.151 121.647 120.400 0.161 0.000 2.533 193 D HA 0.355 4.996 4.640 0.002 0.000 0.236 193 D C 1.360 177.798 176.300 0.229 0.000 1.137 193 D CA 1.770 55.859 54.000 0.149 0.000 0.867 193 D CB -0.092 40.758 40.800 0.085 0.000 1.170 193 D HN 0.271 nan 8.370 nan 0.000 0.474 194 G N 2.060 110.951 108.800 0.152 0.000 2.408 194 G HA2 0.020 3.981 3.960 0.002 0.000 0.682 194 G HA3 0.020 3.981 3.960 0.002 0.000 0.682 194 G C -0.505 174.381 174.900 -0.023 0.000 1.303 194 G CA -0.221 44.962 45.100 0.138 0.000 0.966 194 G HN 0.511 nan 8.290 nan 0.000 0.560 195 D N -0.722 119.675 120.400 -0.004 0.000 2.424 195 D HA 0.082 4.723 4.640 0.002 0.000 0.220 195 D C 0.939 177.191 176.300 -0.080 0.000 1.150 195 D CA 0.159 54.114 54.000 -0.074 0.000 0.831 195 D CB -0.685 40.103 40.800 -0.020 0.000 0.981 195 D HN 0.853 nan 8.370 nan 0.000 0.500 196 H N 0.253 119.345 119.070 0.037 0.000 2.757 196 H HA 0.273 4.830 4.556 0.002 0.000 0.370 196 H C -0.125 175.235 175.328 0.053 0.000 1.172 196 H CA -0.127 55.943 56.048 0.038 0.000 1.426 196 H CB 0.586 30.368 29.762 0.034 0.000 1.438 196 H HN 0.053 nan 8.280 nan 0.000 0.612 197 D N 1.088 121.574 120.400 0.144 0.000 2.506 197 D HA 0.017 4.659 4.640 0.002 0.000 0.272 197 D C 1.379 177.709 176.300 0.051 0.000 1.214 197 D CA -0.881 53.192 54.000 0.121 0.000 1.067 197 D CB 0.811 41.733 40.800 0.204 0.000 1.117 197 D HN 0.421 nan 8.370 nan 0.000 0.578 198 L N -0.157 120.941 121.223 -0.208 0.000 2.012 198 L HA -0.113 4.228 4.340 0.002 0.000 0.210 198 L C 2.022 178.858 176.870 -0.057 0.000 1.073 198 L CA 1.926 56.566 54.840 -0.334 0.000 0.748 198 L CB -0.662 40.855 42.059 -0.904 0.000 0.891 198 L HN 0.423 nan 8.230 nan 0.000 0.431 199 K N -1.065 119.336 120.400 0.002 0.000 2.097 199 K HA -0.229 4.092 4.320 0.002 0.000 0.206 199 K C 2.257 178.921 176.600 0.106 0.000 1.049 199 K CA 1.468 57.792 56.287 0.061 0.000 0.933 199 K CB -0.199 32.325 32.500 0.040 0.000 0.717 199 K HN 0.155 nan 8.250 nan 0.000 0.442 200 R N 1.210 121.771 120.500 0.103 0.000 2.073 200 R HA -0.132 4.209 4.340 0.002 0.000 0.234 200 R C 2.355 178.731 176.300 0.127 0.000 1.134 200 R CA 1.715 57.883 56.100 0.114 0.000 0.952 200 R CB -1.104 29.268 30.300 0.119 0.000 0.850 200 R HN 0.328 nan 8.270 nan 0.000 0.433 201 C N 0.435 119.813 119.300 0.129 0.000 2.413 201 C HA -0.099 4.362 4.460 0.002 0.000 0.276 201 C C 2.683 177.728 174.990 0.091 0.000 1.248 201 C CA 1.479 60.549 59.018 0.087 0.000 1.742 201 C CB -0.978 26.845 27.740 0.138 0.000 2.017 201 C HN 0.684 nan 8.230 nan 0.000 0.481 202 Q N -1.518 118.349 119.800 0.112 0.000 2.084 202 Q HA -0.243 4.099 4.340 0.002 0.000 0.202 202 Q C 2.079 178.156 176.000 0.129 0.000 0.978 202 Q CA 2.206 58.081 55.803 0.120 0.000 0.844 202 Q CB -0.475 28.355 28.738 0.152 0.000 0.898 202 Q HN 0.870 nan 8.270 nan 0.000 0.426 203 Y N 0.264 120.590 120.300 0.043 0.000 2.070 203 Y HA -0.270 4.282 4.550 0.002 0.000 0.280 203 Y C 2.080 177.996 175.900 0.026 0.000 1.148 203 Y CA 1.828 59.950 58.100 0.037 0.000 1.125 203 Y CB -0.437 38.041 38.460 0.031 0.000 0.975 203 Y HN -0.064 nan 8.280 nan 0.000 0.492 204 V N -0.492 119.498 119.914 0.127 0.000 2.332 204 V HA -0.351 3.770 4.120 0.002 0.000 0.248 204 V C 2.259 178.335 176.094 -0.031 0.000 1.055 204 V CA 2.441 64.756 62.300 0.025 0.000 1.038 204 V CB -1.187 30.658 31.823 0.036 0.000 0.651 204 V HN 0.502 nan 8.190 nan 0.000 0.450 205 T N -0.505 114.049 114.554 -0.000 0.000 2.746 205 T HA -0.211 4.140 4.350 0.002 0.000 0.267 205 T C 1.818 176.509 174.700 -0.016 0.000 1.039 205 T CA 1.716 63.819 62.100 0.006 0.000 1.142 205 T CB -0.235 68.656 68.868 0.039 0.000 0.866 205 T HN 0.598 nan 8.240 nan 0.000 0.444 206 E N 0.529 120.701 120.200 -0.045 0.000 2.077 206 E HA -0.124 4.227 4.350 0.002 0.000 0.193 206 E C 2.401 178.942 176.600 -0.099 0.000 0.989 206 E CA 0.780 57.143 56.400 -0.063 0.000 0.800 206 E CB 0.046 29.695 29.700 -0.085 0.000 0.746 206 E HN 0.212 nan 8.360 nan 0.000 0.452 207 K N 0.429 120.719 120.400 -0.185 0.000 2.057 207 K HA -0.065 4.256 4.320 0.002 0.000 0.206 207 K C 2.203 178.762 176.600 -0.069 0.000 1.050 207 K CA 0.622 56.812 56.287 -0.162 0.000 0.935 207 K CB -0.583 31.776 32.500 -0.235 0.000 0.715 207 K HN 0.058 nan 8.250 nan 0.000 0.439 208 V N 1.871 121.755 119.914 -0.049 0.000 2.307 208 V HA -0.179 3.942 4.120 0.002 0.000 0.245 208 V C 2.411 178.499 176.094 -0.010 0.000 1.045 208 V CA 1.353 63.639 62.300 -0.023 0.000 1.024 208 V CB -0.419 31.395 31.823 -0.015 0.000 0.651 208 V HN 0.173 nan 8.190 nan 0.000 0.449 209 L N -0.038 121.194 121.223 0.015 0.000 2.141 209 L HA -0.120 4.221 4.340 0.002 0.000 0.209 209 L C 2.674 179.628 176.870 0.140 0.000 1.094 209 L CA 1.319 56.208 54.840 0.081 0.000 0.763 209 L CB -0.741 41.384 42.059 0.110 0.000 0.908 209 L HN 0.368 nan 8.230 nan 0.000 0.437 210 A N 0.135 122.999 122.820 0.073 0.000 1.898 210 A HA -0.121 4.201 4.320 0.002 0.000 0.216 210 A C 2.549 180.169 177.584 0.061 0.000 1.181 210 A CA 1.584 53.668 52.037 0.078 0.000 0.620 210 A CB -0.571 18.443 19.000 0.024 0.000 0.819 210 A HN 0.377 nan 8.150 nan 0.000 0.442 211 A N -0.558 122.272 122.820 0.017 0.000 1.898 211 A HA 0.018 4.339 4.320 0.002 0.000 0.216 211 A C 2.229 179.793 177.584 -0.033 0.000 1.181 211 A CA 1.706 53.742 52.037 -0.003 0.000 0.620 211 A CB -0.943 18.050 19.000 -0.013 0.000 0.819 211 A HN 0.356 nan 8.150 nan 0.000 0.442 212 V N -1.435 118.432 119.914 -0.078 0.000 2.287 212 V HA -0.293 3.829 4.120 0.002 0.000 0.248 212 V C 2.381 178.284 176.094 -0.319 0.000 1.053 212 V CA 2.120 64.288 62.300 -0.220 0.000 1.027 212 V CB -0.980 30.651 31.823 -0.320 0.000 0.646 212 V HN 0.673 nan 8.190 nan 0.000 0.447 213 Y N 0.105 120.391 120.300 -0.024 0.000 2.373 213 Y HA -0.123 4.428 4.550 0.002 0.000 0.293 213 Y C 2.379 178.277 175.900 -0.004 0.000 1.129 213 Y CA 1.553 59.643 58.100 -0.017 0.000 1.226 213 Y CB -0.294 38.157 38.460 -0.016 0.000 1.000 213 Y HN 0.168 nan 8.280 nan 0.000 0.549 214 K N 0.785 121.239 120.400 0.089 0.000 2.097 214 K HA -0.053 4.268 4.320 0.002 0.000 0.205 214 K C 2.115 178.736 176.600 0.036 0.000 1.050 214 K CA 1.307 57.630 56.287 0.061 0.000 0.938 214 K CB -0.537 31.989 32.500 0.043 0.000 0.718 214 K HN 0.146 nan 8.250 nan 0.000 0.442 215 A N 0.814 123.640 122.820 0.010 0.000 1.898 215 A HA -0.068 4.253 4.320 0.002 0.000 0.216 215 A C 2.200 179.818 177.584 0.057 0.000 1.181 215 A CA 1.501 53.563 52.037 0.040 0.000 0.620 215 A CB -0.697 18.284 19.000 -0.032 0.000 0.819 215 A HN 0.311 nan 8.150 nan 0.000 0.442 216 L N -0.519 120.679 121.223 -0.041 0.000 2.083 216 L HA -0.172 4.169 4.340 0.002 0.000 0.209 216 L C 2.924 179.820 176.870 0.044 0.000 1.083 216 L CA 1.569 56.390 54.840 -0.032 0.000 0.752 216 L CB -0.501 41.506 42.059 -0.087 0.000 0.899 216 L HN 0.543 nan 8.230 nan 0.000 0.433 217 S N -0.207 115.526 115.700 0.056 0.000 2.355 217 S HA -0.187 4.284 4.470 0.002 0.000 0.222 217 S C 1.612 176.189 174.600 -0.037 0.000 1.031 217 S CA 1.451 59.682 58.200 0.051 0.000 0.993 217 S CB -0.167 63.072 63.200 0.064 0.000 0.859 217 S HN 0.385 nan 8.310 nan 0.000 0.453 218 D N 0.576 120.943 120.400 -0.056 0.000 2.182 218 D HA -0.079 4.562 4.640 0.002 0.000 0.201 218 D C 1.322 177.337 176.300 -0.475 0.000 0.986 218 D CA 1.087 54.967 54.000 -0.200 0.000 0.847 218 D CB -0.457 40.266 40.800 -0.129 0.000 0.942 218 D HN 0.617 nan 8.370 nan 0.000 0.467 219 H N -0.156 118.731 119.070 -0.304 0.000 2.524 219 H HA 0.038 4.595 4.556 0.002 0.000 0.280 219 H C 0.004 175.196 175.328 -0.226 0.000 1.018 219 H CA 0.189 56.059 56.048 -0.296 0.000 1.165 219 H CB 0.151 29.828 29.762 -0.142 0.000 1.411 219 H HN 0.281 nan 8.280 nan 0.000 0.569 220 H N -0.693 118.435 119.070 0.098 0.000 2.826 220 H HA -0.148 4.410 4.556 0.002 0.000 0.306 220 H C 0.173 175.558 175.328 0.095 0.000 1.235 220 H CA 0.313 56.410 56.048 0.083 0.000 1.150 220 H CB -2.120 27.681 29.762 0.064 0.000 1.409 220 H HN 0.270 nan 8.280 nan 0.000 0.420 221 I N 0.793 121.458 120.570 0.158 0.000 2.496 221 I HA -0.046 4.125 4.170 0.002 0.000 0.285 221 I C 1.157 177.382 176.117 0.180 0.000 1.080 221 I CA -0.434 60.942 61.300 0.127 0.000 1.404 221 I CB -0.116 37.909 38.000 0.042 0.000 1.403 221 I HN 0.144 nan 8.210 nan 0.000 0.539 222 Y N 6.800 127.125 120.300 0.043 0.000 2.613 222 Y HA 0.214 4.765 4.550 0.002 0.000 0.354 222 Y C 0.912 176.837 175.900 0.042 0.000 1.063 222 Y CA -0.205 57.921 58.100 0.044 0.000 1.384 222 Y CB 0.350 38.830 38.460 0.032 0.000 1.199 222 Y HN 0.512 nan 8.280 nan 0.000 0.517 223 L N 3.023 124.157 121.223 -0.149 0.000 2.081 223 L HA -0.244 4.097 4.340 0.002 0.000 0.212 223 L C 1.667 178.339 176.870 -0.330 0.000 1.080 223 L CA 1.655 56.400 54.840 -0.158 0.000 0.754 223 L CB -0.234 41.802 42.059 -0.039 0.000 0.893 223 L HN 0.514 nan 8.230 nan 0.000 0.433 224 E N 0.223 120.023 120.200 -0.666 0.000 2.265 224 E HA -0.125 4.226 4.350 0.002 0.000 0.196 224 E C 1.721 178.060 176.600 -0.434 0.000 0.996 224 E CA 1.042 57.110 56.400 -0.552 0.000 0.832 224 E CB -0.240 29.103 29.700 -0.595 0.000 0.756 224 E HN 0.450 nan 8.360 nan 0.000 0.491 225 G N 0.521 109.003 108.800 -0.530 0.000 3.591 225 G HA2 0.148 4.109 3.960 0.002 0.000 0.282 225 G HA3 0.148 4.109 3.960 0.002 0.000 0.282 225 G C -0.064 174.806 174.900 -0.050 0.000 1.238 225 G CA 0.292 45.354 45.100 -0.063 0.000 0.993 225 G HN 0.219 nan 8.290 nan 0.000 0.542 226 T N -2.470 112.018 114.554 -0.110 0.000 2.841 226 T HA 0.761 5.112 4.350 0.002 0.000 0.296 226 T C -0.906 173.730 174.700 -0.107 0.000 1.166 226 T CA -0.832 61.219 62.100 -0.081 0.000 1.007 226 T CB 2.233 71.067 68.868 -0.058 0.000 1.253 226 T HN -0.046 nan 8.240 nan 0.000 0.511 227 L N 0.620 121.786 121.223 -0.096 0.000 2.350 227 L HA 0.751 5.092 4.340 0.002 0.000 0.260 227 L C -1.476 175.333 176.870 -0.101 0.000 1.015 227 L CA -1.372 53.386 54.840 -0.138 0.000 0.821 227 L CB 2.273 44.218 42.059 -0.190 0.000 1.370 227 L HN 0.666 nan 8.230 nan 0.000 0.416 228 L N 2.133 123.265 121.223 -0.152 0.000 2.341 228 L HA 0.454 4.795 4.340 0.002 0.000 0.278 228 L C -0.587 176.169 176.870 -0.190 0.000 1.005 228 L CA -0.123 54.635 54.840 -0.137 0.000 0.818 228 L CB 1.352 43.324 42.059 -0.144 0.000 1.259 228 L HN 0.508 nan 8.230 nan 0.000 0.418 229 K N 7.432 127.766 120.400 -0.110 0.000 2.484 229 K HA 0.532 4.853 4.320 0.002 0.000 0.226 229 K C -2.775 173.802 176.600 -0.038 0.000 1.031 229 K CA -1.559 54.676 56.287 -0.086 0.000 1.026 229 K CB 1.002 33.498 32.500 -0.007 0.000 1.412 229 K HN 0.438 nan 8.250 nan 0.000 0.492 230 P HA 0.201 nan 4.420 nan 0.000 0.292 230 P C -1.265 176.142 177.300 0.178 0.000 1.304 230 P CA -0.761 62.361 63.100 0.036 0.000 0.848 230 P CB 1.003 32.701 31.700 -0.003 0.000 1.260 231 N N 0.338 119.139 118.700 0.169 0.000 2.513 231 N HA 0.194 4.936 4.740 0.002 0.000 0.274 231 N C 0.183 175.839 175.510 0.243 0.000 1.189 231 N CA -0.333 52.828 53.050 0.186 0.000 0.975 231 N CB 0.546 39.100 38.487 0.112 0.000 1.157 231 N HN 0.380 nan 8.380 nan 0.000 0.465 232 M N 0.498 120.197 119.600 0.167 0.000 2.157 232 M HA 0.127 4.608 4.480 0.002 0.000 0.304 232 M C -0.059 176.265 176.300 0.040 0.000 1.171 232 M CA -0.588 54.717 55.300 0.007 0.000 1.157 232 M CB 0.854 33.340 32.600 -0.191 0.000 1.403 232 M HN 0.228 nan 8.290 nan 0.000 0.473 233 V N 1.531 121.453 119.914 0.013 0.000 2.368 233 V HA 0.372 4.494 4.120 0.002 0.000 0.266 233 V C 0.212 176.302 176.094 -0.008 0.000 1.045 233 V CA -0.220 62.097 62.300 0.028 0.000 0.899 233 V CB 0.324 32.170 31.823 0.039 0.000 1.006 233 V HN 0.995 nan 8.190 nan 0.000 0.470 234 T N 4.138 118.696 114.554 0.006 0.000 2.864 234 T HA 0.655 5.006 4.350 0.002 0.000 0.299 234 T C -3.042 171.633 174.700 -0.042 0.000 1.166 234 T CA -2.030 60.049 62.100 -0.034 0.000 1.007 234 T CB 2.609 71.480 68.868 0.004 0.000 1.219 234 T HN 0.365 nan 8.240 nan 0.000 0.506 235 P HA 0.313 nan 4.420 nan 0.000 0.273 235 P C 0.577 177.794 177.300 -0.137 0.000 1.250 235 P CA -0.047 62.975 63.100 -0.130 0.000 0.793 235 P CB 0.067 31.737 31.700 -0.049 0.000 1.011 236 G N -0.623 107.897 108.800 -0.466 0.000 2.544 236 G HA2 -0.077 3.885 3.960 0.002 0.000 0.242 236 G HA3 -0.077 3.885 3.960 0.002 0.000 0.242 236 G C 0.871 175.669 174.900 -0.171 0.000 1.247 236 G CA 0.081 44.786 45.100 -0.658 0.000 0.840 236 G HN 0.666 nan 8.290 nan 0.000 0.578 237 H N 0.994 119.987 119.070 -0.129 0.000 2.460 237 H HA -0.034 4.524 4.556 0.002 0.000 0.297 237 H C 2.111 177.407 175.328 -0.054 0.000 1.103 237 H CA 2.140 58.154 56.048 -0.055 0.000 1.292 237 H CB 0.264 30.014 29.762 -0.020 0.000 1.376 237 H HN 0.451 nan 8.280 nan 0.000 0.531 238 A N -0.710 122.041 122.820 -0.116 0.000 2.630 238 A HA 0.238 4.559 4.320 0.002 0.000 0.290 238 A C 0.164 177.684 177.584 -0.107 0.000 1.267 238 A CA -0.079 51.874 52.037 -0.139 0.000 0.950 238 A CB -0.966 17.998 19.000 -0.060 0.000 1.144 238 A HN 0.448 nan 8.150 nan 0.000 0.527 239 C N 1.661 120.894 119.300 -0.112 0.000 2.629 239 C HA 0.343 4.804 4.460 0.002 0.000 0.410 239 C C 2.380 177.346 174.990 -0.040 0.000 1.339 239 C CA 0.785 59.764 59.018 -0.064 0.000 1.810 239 C CB -0.539 27.183 27.740 -0.031 0.000 2.549 239 C HN 0.739 nan 8.230 nan 0.000 0.589 240 T N 2.233 116.766 114.554 -0.035 0.000 2.821 240 T HA -0.132 4.219 4.350 0.002 0.000 0.267 240 T C 0.859 175.523 174.700 -0.060 0.000 1.046 240 T CA 0.957 63.030 62.100 -0.046 0.000 1.139 240 T CB -0.267 68.576 68.868 -0.041 0.000 0.871 240 T HN 0.863 nan 8.240 nan 0.000 0.454 241 Q N 1.388 121.155 119.800 -0.055 0.000 2.364 241 Q HA 0.191 4.533 4.340 0.002 0.000 0.267 241 Q C -0.728 175.147 176.000 -0.208 0.000 0.999 241 Q CA -0.218 55.490 55.803 -0.159 0.000 0.886 241 Q CB 0.463 29.097 28.738 -0.173 0.000 1.243 241 Q HN 0.197 nan 8.270 nan 0.000 0.415 242 K N 2.816 123.010 120.400 -0.342 0.000 2.156 242 K HA 0.421 4.742 4.320 0.002 0.000 0.250 242 K C -1.256 175.040 176.600 -0.505 0.000 0.955 242 K CA -0.453 55.684 56.287 -0.251 0.000 0.855 242 K CB 1.217 33.629 32.500 -0.146 0.000 1.101 242 K HN 0.496 nan 8.250 nan 0.000 0.434 243 Y N -1.132 119.132 120.300 -0.059 0.000 2.605 243 Y HA 0.291 4.842 4.550 0.002 0.000 0.343 243 Y C 0.649 176.484 175.900 -0.108 0.000 1.036 243 Y CA -0.902 57.167 58.100 -0.050 0.000 1.065 243 Y CB 1.773 40.224 38.460 -0.015 0.000 1.288 243 Y HN 0.612 nan 8.280 nan 0.000 0.481 244 S N -0.790 114.956 115.700 0.076 0.000 2.713 244 S HA 0.282 4.754 4.470 0.002 0.000 0.283 244 S C 0.424 174.979 174.600 -0.075 0.000 1.161 244 S CA -0.611 57.546 58.200 -0.071 0.000 0.999 244 S CB 0.735 63.936 63.200 0.003 0.000 1.039 244 S HN 0.741 nan 8.310 nan 0.000 0.548 245 H N 0.746 119.856 119.070 0.066 0.000 2.421 245 H HA -0.022 4.535 4.556 0.002 0.000 0.298 245 H C 1.599 176.946 175.328 0.032 0.000 1.087 245 H CA 1.865 57.938 56.048 0.042 0.000 1.330 245 H CB -0.258 29.524 29.762 0.033 0.000 1.388 245 H HN 0.687 nan 8.280 nan 0.000 0.526 246 E N 0.906 121.190 120.200 0.140 0.000 2.106 246 E HA -0.104 4.247 4.350 0.002 0.000 0.192 246 E C 2.201 178.837 176.600 0.060 0.000 0.984 246 E CA 0.729 57.179 56.400 0.083 0.000 0.806 246 E CB -0.037 29.708 29.700 0.075 0.000 0.750 246 E HN 0.592 nan 8.360 nan 0.000 0.458 247 E N 0.058 120.326 120.200 0.113 0.000 2.072 247 E HA -0.105 4.247 4.350 0.002 0.000 0.191 247 E C 2.107 178.763 176.600 0.094 0.000 0.985 247 E CA 0.718 57.231 56.400 0.187 0.000 0.801 247 E CB -0.113 29.772 29.700 0.308 0.000 0.750 247 E HN 0.257 nan 8.360 nan 0.000 0.452 248 I N 1.277 121.882 120.570 0.058 0.000 2.179 248 I HA -0.278 3.893 4.170 0.002 0.000 0.242 248 I C 2.572 178.667 176.117 -0.036 0.000 1.088 248 I CA 0.980 62.282 61.300 0.003 0.000 1.357 248 I CB -0.299 37.713 38.000 0.019 0.000 1.051 248 I HN 0.085 nan 8.210 nan 0.000 0.409 249 A N 0.251 123.054 122.820 -0.027 0.000 1.902 249 A HA -0.275 4.046 4.320 0.002 0.000 0.217 249 A C 2.265 179.786 177.584 -0.104 0.000 1.181 249 A CA 1.981 53.986 52.037 -0.055 0.000 0.623 249 A CB -0.582 18.407 19.000 -0.018 0.000 0.818 249 A HN 0.392 nan 8.150 nan 0.000 0.443 250 M N 0.229 119.712 119.600 -0.194 0.000 2.132 250 M HA 0.010 4.491 4.480 0.002 0.000 0.263 250 M C 2.133 178.149 176.300 -0.474 0.000 1.065 250 M CA 1.753 56.808 55.300 -0.409 0.000 1.122 250 M CB -0.670 31.500 32.600 -0.717 0.000 1.365 250 M HN 0.357 nan 8.290 nan 0.000 0.411 251 A N -1.306 121.294 122.820 -0.367 0.000 1.898 251 A HA -0.123 4.198 4.320 0.002 0.000 0.216 251 A C 2.191 179.765 177.584 -0.017 0.000 1.181 251 A CA 2.204 54.192 52.037 -0.082 0.000 0.620 251 A CB -1.340 17.735 19.000 0.126 0.000 0.819 251 A HN 0.562 nan 8.150 nan 0.000 0.442 252 T N -0.329 114.207 114.554 -0.029 0.000 2.701 252 T HA -0.110 4.241 4.350 0.002 0.000 0.263 252 T C 1.880 176.624 174.700 0.072 0.000 1.040 252 T CA 1.677 63.790 62.100 0.022 0.000 1.147 252 T CB -0.427 68.414 68.868 -0.044 0.000 0.865 252 T HN 0.146 nan 8.240 nan 0.000 0.426 253 V N 1.550 121.496 119.914 0.053 0.000 2.515 253 V HA -0.156 3.965 4.120 0.002 0.000 0.250 253 V C 2.747 178.909 176.094 0.113 0.000 1.058 253 V CA 1.818 64.192 62.300 0.123 0.000 1.064 253 V CB -1.091 30.790 31.823 0.095 0.000 0.675 253 V HN 0.532 nan 8.190 nan 0.000 0.461 254 T N 0.423 114.997 114.554 0.032 0.000 2.777 254 T HA -0.106 4.245 4.350 0.002 0.000 0.266 254 T C 2.099 176.851 174.700 0.087 0.000 1.040 254 T CA 1.532 63.661 62.100 0.048 0.000 1.141 254 T CB -0.358 68.519 68.868 0.015 0.000 0.868 254 T HN 0.563 nan 8.240 nan 0.000 0.444 255 A N 1.223 124.091 122.820 0.080 0.000 1.902 255 A HA 0.012 4.333 4.320 0.002 0.000 0.217 255 A C 2.283 179.907 177.584 0.068 0.000 1.181 255 A CA 1.190 53.271 52.037 0.074 0.000 0.623 255 A CB -0.796 18.245 19.000 0.068 0.000 0.818 255 A HN 0.472 nan 8.150 nan 0.000 0.443 256 L N -1.349 119.918 121.223 0.073 0.000 2.027 256 L HA -0.146 4.195 4.340 0.002 0.000 0.206 256 L C 2.791 179.786 176.870 0.208 0.000 1.074 256 L CA 1.410 56.255 54.840 0.007 0.000 0.745 256 L CB -0.484 41.475 42.059 -0.166 0.000 0.898 256 L HN 0.311 nan 8.230 nan 0.000 0.433 257 R N -0.061 120.640 120.500 0.336 0.000 2.152 257 R HA -0.116 4.225 4.340 0.002 0.000 0.232 257 R C 2.175 178.575 176.300 0.166 0.000 1.117 257 R CA 1.035 57.322 56.100 0.312 0.000 0.981 257 R CB -0.146 30.261 30.300 0.177 0.000 0.870 257 R HN 0.342 nan 8.270 nan 0.000 0.451 258 R N -0.772 119.799 120.500 0.118 0.000 2.297 258 R HA 0.021 4.362 4.340 0.002 0.000 0.197 258 R C 1.350 177.681 176.300 0.052 0.000 0.943 258 R CA 1.380 57.525 56.100 0.074 0.000 1.038 258 R CB 0.497 30.835 30.300 0.064 0.000 0.957 258 R HN 0.312 nan 8.270 nan 0.000 0.484 259 T N -4.570 110.012 114.554 0.047 0.000 3.048 259 T HA 0.160 4.512 4.350 0.002 0.000 0.254 259 T C 0.478 175.110 174.700 -0.114 0.000 0.942 259 T CA -0.287 61.818 62.100 0.009 0.000 0.931 259 T CB 0.288 69.179 68.868 0.039 0.000 1.220 259 T HN -0.175 nan 8.240 nan 0.000 0.503 260 V N 4.472 124.300 119.914 -0.143 0.000 2.368 260 V HA 0.397 4.518 4.120 0.002 0.000 0.266 260 V C -2.536 173.512 176.094 -0.077 0.000 1.045 260 V CA -2.005 60.056 62.300 -0.398 0.000 0.899 260 V CB 0.501 32.014 31.823 -0.517 0.000 1.006 260 V HN 0.245 nan 8.190 nan 0.000 0.470 261 P HA 0.137 nan 4.420 nan 0.000 0.266 261 P C -2.012 175.354 177.300 0.111 0.000 1.195 261 P CA -1.064 61.993 63.100 -0.072 0.000 0.768 261 P CB 0.178 31.794 31.700 -0.140 0.000 0.838 262 P HA -0.227 nan 4.420 nan 0.000 0.218 262 P C 1.125 178.437 177.300 0.018 0.000 1.146 262 P CA 1.692 64.753 63.100 -0.064 0.000 0.813 262 P CB -0.272 31.342 31.700 -0.142 0.000 0.778 263 A N -0.862 121.965 122.820 0.012 0.000 2.070 263 A HA -0.064 4.258 4.320 0.002 0.000 0.220 263 A C 1.064 178.640 177.584 -0.013 0.000 1.159 263 A CA 0.684 52.714 52.037 -0.011 0.000 0.656 263 A CB -1.227 17.754 19.000 -0.032 0.000 0.800 263 A HN 0.043 nan 8.150 nan 0.000 0.453 264 V N 1.325 121.264 119.914 0.042 0.000 2.485 264 V HA -0.006 4.116 4.120 0.002 0.000 0.287 264 V C 1.642 177.749 176.094 0.022 0.000 1.022 264 V CA 0.850 63.151 62.300 0.001 0.000 1.067 264 V CB 0.526 32.310 31.823 -0.066 0.000 0.967 264 V HN 0.545 nan 8.190 nan 0.000 0.479 265 T N 3.705 118.190 114.554 -0.116 0.000 2.788 265 T HA 0.083 4.434 4.350 0.002 0.000 0.268 265 T C 0.763 175.357 174.700 -0.178 0.000 1.044 265 T CA 1.460 63.421 62.100 -0.232 0.000 1.139 265 T CB -0.023 68.577 68.868 -0.448 0.000 0.867 265 T HN 0.975 nan 8.240 nan 0.000 0.454 266 G N -0.585 108.113 108.800 -0.169 0.000 2.632 266 G HA2 0.507 4.468 3.960 0.002 0.000 0.292 266 G HA3 0.507 4.468 3.960 0.002 0.000 0.292 266 G C -2.062 172.671 174.900 -0.278 0.000 1.465 266 G CA -0.661 44.333 45.100 -0.177 0.000 0.824 266 G HN 0.067 nan 8.290 nan 0.000 0.509 267 V N 1.144 120.851 119.914 -0.344 0.000 2.409 267 V HA 0.638 4.759 4.120 0.002 0.000 0.291 267 V C 0.100 175.876 176.094 -0.530 0.000 1.020 267 V CA -0.467 61.515 62.300 -0.531 0.000 0.848 267 V CB 1.574 32.932 31.823 -0.776 0.000 0.990 267 V HN 1.074 nan 8.190 nan 0.000 0.430 268 T N 1.774 116.058 114.554 -0.451 0.000 2.947 268 T HA 0.584 4.935 4.350 0.002 0.000 0.337 268 T C -0.477 174.095 174.700 -0.214 0.000 1.139 268 T CA -0.399 61.508 62.100 -0.321 0.000 0.992 268 T CB -0.213 68.500 68.868 -0.258 0.000 1.043 268 T HN 0.131 nan 8.240 nan 0.000 0.498 269 F N 3.330 123.283 119.950 0.005 0.000 2.572 269 F HA 0.342 4.870 4.527 0.002 0.000 0.370 269 F C 0.857 176.815 175.800 0.264 0.000 1.103 269 F CA -1.223 56.850 58.000 0.121 0.000 1.286 269 F CB 0.225 39.334 39.000 0.181 0.000 1.105 269 F HN 0.554 nan 8.300 nan 0.000 0.583 270 L N 0.534 122.010 121.223 0.422 0.000 2.399 270 L HA 0.481 4.822 4.340 0.002 0.000 0.266 270 L C 0.953 178.004 176.870 0.301 0.000 1.114 270 L CA -0.235 54.813 54.840 0.346 0.000 0.804 270 L CB 0.805 42.980 42.059 0.193 0.000 1.146 270 L HN 0.611 nan 8.230 nan 0.000 0.451 271 S N 0.175 115.942 115.700 0.111 0.000 2.436 271 S HA 0.109 4.580 4.470 0.002 0.000 0.228 271 S C 1.488 176.033 174.600 -0.092 0.000 1.014 271 S CA 0.206 58.266 58.200 -0.233 0.000 0.950 271 S CB -1.011 61.880 63.200 -0.515 0.000 0.784 271 S HN 1.662 nan 8.310 nan 0.000 0.504 272 G N 1.295 110.086 108.800 -0.015 0.000 2.341 272 G HA2 0.069 4.030 3.960 0.002 0.000 0.292 272 G HA3 0.069 4.030 3.960 0.002 0.000 0.292 272 G C 1.042 175.915 174.900 -0.046 0.000 1.021 272 G CA 0.553 45.646 45.100 -0.010 0.000 0.905 272 G HN 1.822 nan 8.290 nan 0.000 0.508 273 G N -2.173 106.588 108.800 -0.066 0.000 2.195 273 G HA2 -0.234 3.727 3.960 0.002 0.000 0.246 273 G HA3 -0.234 3.727 3.960 0.002 0.000 0.246 273 G C 0.401 175.262 174.900 -0.066 0.000 0.984 273 G CA 0.776 45.828 45.100 -0.080 0.000 0.633 273 G HN 1.121 nan 8.290 nan 0.000 0.525 274 Q N 1.231 120.987 119.800 -0.073 0.000 2.394 274 Q HA 0.497 4.838 4.340 0.002 0.000 0.248 274 Q C 1.102 177.056 176.000 -0.076 0.000 0.992 274 Q CA 0.340 56.108 55.803 -0.059 0.000 0.888 274 Q CB 0.938 29.625 28.738 -0.085 0.000 1.257 274 Q HN 0.700 nan 8.270 nan 0.000 0.462 275 S N 0.804 116.483 115.700 -0.036 0.000 2.589 275 S HA -0.005 4.467 4.470 0.002 0.000 0.265 275 S C 0.720 175.278 174.600 -0.069 0.000 1.342 275 S CA -0.450 57.730 58.200 -0.032 0.000 1.005 275 S CB 0.776 63.977 63.200 0.003 0.000 0.909 275 S HN 0.669 nan 8.310 nan 0.000 0.555 276 E N 0.600 120.767 120.200 -0.056 0.000 2.097 276 E HA -0.233 4.119 4.350 0.002 0.000 0.196 276 E C 1.832 178.390 176.600 -0.069 0.000 1.000 276 E CA 1.581 57.937 56.400 -0.074 0.000 0.804 276 E CB -0.197 29.485 29.700 -0.031 0.000 0.740 276 E HN 0.818 nan 8.360 nan 0.000 0.454 277 E N 1.206 121.393 120.200 -0.022 0.000 2.047 277 E HA -0.217 4.134 4.350 0.002 0.000 0.191 277 E C 1.895 178.492 176.600 -0.004 0.000 0.987 277 E CA 1.540 57.948 56.400 0.013 0.000 0.799 277 E CB -0.047 29.679 29.700 0.043 0.000 0.752 277 E HN 0.259 nan 8.360 nan 0.000 0.449 278 E N -0.287 119.909 120.200 -0.006 0.000 2.085 278 E HA -0.207 4.144 4.350 0.002 0.000 0.194 278 E C 1.893 178.469 176.600 -0.040 0.000 0.994 278 E CA 1.492 57.896 56.400 0.006 0.000 0.801 278 E CB -0.351 29.379 29.700 0.050 0.000 0.743 278 E HN 0.291 nan 8.360 nan 0.000 0.453 279 A N 0.150 122.908 122.820 -0.103 0.000 1.940 279 A HA -0.178 4.143 4.320 0.002 0.000 0.219 279 A C 2.385 179.950 177.584 -0.033 0.000 1.176 279 A CA 1.930 53.864 52.037 -0.172 0.000 0.631 279 A CB -0.586 18.108 19.000 -0.510 0.000 0.814 279 A HN 0.319 nan 8.150 nan 0.000 0.446 280 S N -0.350 115.309 115.700 -0.067 0.000 2.371 280 S HA -0.006 4.465 4.470 0.002 0.000 0.224 280 S C 1.791 176.368 174.600 -0.039 0.000 1.029 280 S CA 1.203 59.324 58.200 -0.133 0.000 0.978 280 S CB -0.407 62.543 63.200 -0.416 0.000 0.833 280 S HN 0.542 nan 8.310 nan 0.000 0.466 281 I N 2.220 122.791 120.570 0.003 0.000 2.252 281 I HA -0.177 3.994 4.170 0.002 0.000 0.245 281 I C 2.115 178.171 176.117 -0.101 0.000 1.102 281 I CA 0.844 62.115 61.300 -0.048 0.000 1.385 281 I CB -0.410 37.398 38.000 -0.320 0.000 1.064 281 I HN 0.230 nan 8.210 nan 0.000 0.414 282 N N 0.841 119.496 118.700 -0.075 0.000 2.142 282 N HA -0.163 4.579 4.740 0.002 0.000 0.186 282 N C 1.847 177.334 175.510 -0.037 0.000 1.023 282 N CA 1.146 54.184 53.050 -0.019 0.000 0.852 282 N CB -0.432 38.054 38.487 -0.001 0.000 0.998 282 N HN 0.203 nan 8.380 nan 0.000 0.424 283 L N 1.629 122.847 121.223 -0.009 0.000 2.131 283 L HA -0.098 4.243 4.340 0.002 0.000 0.210 283 L C 1.767 178.663 176.870 0.044 0.000 1.092 283 L CA 1.579 56.430 54.840 0.018 0.000 0.759 283 L CB -0.876 41.253 42.059 0.116 0.000 0.903 283 L HN 0.110 nan 8.230 nan 0.000 0.435 284 N N -0.445 118.287 118.700 0.052 0.000 2.142 284 N HA -0.130 4.611 4.740 0.002 0.000 0.186 284 N C 1.854 177.397 175.510 0.055 0.000 1.023 284 N CA 1.469 54.568 53.050 0.082 0.000 0.852 284 N CB -0.215 38.361 38.487 0.148 0.000 0.998 284 N HN 0.436 nan 8.380 nan 0.000 0.424 285 A N 0.609 123.449 122.820 0.033 0.000 1.902 285 A HA -0.091 4.231 4.320 0.002 0.000 0.217 285 A C 2.273 179.872 177.584 0.025 0.000 1.181 285 A CA 1.177 53.234 52.037 0.034 0.000 0.623 285 A CB -0.847 18.185 19.000 0.053 0.000 0.818 285 A HN 0.415 nan 8.150 nan 0.000 0.443 286 I N 0.046 120.621 120.570 0.008 0.000 2.208 286 I HA -0.275 3.896 4.170 0.002 0.000 0.245 286 I C 2.015 178.175 176.117 0.072 0.000 1.097 286 I CA 1.316 62.626 61.300 0.017 0.000 1.363 286 I CB -0.415 37.563 38.000 -0.038 0.000 1.051 286 I HN 0.372 nan 8.210 nan 0.000 0.413 287 N N 0.745 119.494 118.700 0.082 0.000 2.459 287 N HA -0.096 4.645 4.740 0.002 0.000 0.181 287 N C 1.410 176.957 175.510 0.062 0.000 1.046 287 N CA 0.857 53.961 53.050 0.090 0.000 0.904 287 N CB 0.109 38.653 38.487 0.095 0.000 0.964 287 N HN 0.452 nan 8.380 nan 0.000 0.444 288 K N 0.067 120.496 120.400 0.048 0.000 2.367 288 K HA 0.104 4.425 4.320 0.002 0.000 0.194 288 K C 0.494 177.108 176.600 0.023 0.000 1.027 288 K CA -0.240 56.067 56.287 0.033 0.000 1.075 288 K CB 0.409 32.928 32.500 0.031 0.000 0.845 288 K HN 0.018 nan 8.250 nan 0.000 0.529 289 C N 4.286 123.600 119.300 0.023 0.000 2.523 289 C HA 0.033 4.494 4.460 0.002 0.000 0.406 289 C C -1.196 173.795 174.990 0.001 0.000 1.449 289 C CA -1.463 57.557 59.018 0.004 0.000 1.588 289 C CB 0.130 27.871 27.740 0.002 0.000 2.514 289 C HN 0.339 nan 8.230 nan 0.000 0.606 290 P HA 0.080 nan 4.420 nan 0.000 0.271 290 P C -0.381 176.906 177.300 -0.021 0.000 1.535 290 P CA 0.790 63.883 63.100 -0.013 0.000 0.820 290 P CB -0.275 31.417 31.700 -0.014 0.000 1.606 291 L N -0.376 120.835 121.223 -0.019 0.000 2.319 291 L HA 0.422 4.763 4.340 0.002 0.000 0.267 291 L C 0.362 177.213 176.870 -0.031 0.000 1.011 291 L CA -1.640 53.185 54.840 -0.025 0.000 0.818 291 L CB 1.530 43.577 42.059 -0.020 0.000 1.316 291 L HN -0.162 nan 8.230 nan 0.000 0.432 292 L N 2.049 123.237 121.223 -0.058 0.000 2.410 292 L HA 0.188 4.529 4.340 0.002 0.000 0.273 292 L C -0.692 176.073 176.870 -0.174 0.000 1.152 292 L CA 0.368 55.145 54.840 -0.105 0.000 0.855 292 L CB 0.205 42.191 42.059 -0.122 0.000 1.129 292 L HN 0.398 nan 8.230 nan 0.000 0.463 293 K N 6.724 127.000 120.400 -0.206 0.000 2.575 293 K HA 0.384 4.706 4.320 0.002 0.000 0.236 293 K C -1.852 174.429 176.600 -0.532 0.000 0.976 293 K CA -1.090 54.983 56.287 -0.357 0.000 0.985 293 K CB 1.160 33.691 32.500 0.051 0.000 1.198 293 K HN 0.406 nan 8.250 nan 0.000 0.464 294 P HA -0.074 nan 4.420 nan 0.000 0.242 294 P C -0.859 176.073 177.300 -0.613 0.000 1.197 294 P CA 0.365 62.991 63.100 -0.790 0.000 0.765 294 P CB 0.152 31.348 31.700 -0.841 0.000 0.936 295 W N -0.765 120.495 121.300 -0.067 0.000 2.950 295 W HA 0.675 5.337 4.660 0.002 0.000 0.340 295 W C -0.585 175.884 176.519 -0.084 0.000 1.139 295 W CA -1.740 55.548 57.345 -0.094 0.000 1.188 295 W CB 0.970 30.354 29.460 -0.126 0.000 1.426 295 W HN -0.221 nan 8.180 nan 0.000 0.531 296 A N 2.243 125.163 122.820 0.167 0.000 2.498 296 A HA 0.479 4.801 4.320 0.002 0.000 0.239 296 A C -0.587 177.040 177.584 0.073 0.000 1.068 296 A CA 0.063 52.145 52.037 0.074 0.000 0.766 296 A CB 0.247 19.232 19.000 -0.025 0.000 1.003 296 A HN 0.655 nan 8.150 nan 0.000 0.497 297 L N 3.074 124.355 121.223 0.097 0.000 2.384 297 L HA 0.386 4.727 4.340 0.002 0.000 0.261 297 L C 0.468 177.418 176.870 0.135 0.000 1.024 297 L CA -0.149 54.766 54.840 0.125 0.000 0.899 297 L CB 1.213 43.447 42.059 0.291 0.000 1.243 297 L HN 0.922 nan 8.230 nan 0.000 0.449 298 T N 1.406 115.969 114.554 0.015 0.000 2.644 298 T HA 0.683 5.034 4.350 0.002 0.000 0.253 298 T C -0.981 173.731 174.700 0.021 0.000 0.910 298 T CA -0.337 61.770 62.100 0.012 0.000 1.066 298 T CB 1.090 69.834 68.868 -0.206 0.000 1.484 298 T HN 0.198 nan 8.240 nan 0.000 0.560 299 F N -0.078 119.722 119.950 -0.249 0.000 2.556 299 F HA 0.836 5.364 4.527 0.002 0.000 0.327 299 F C -0.072 175.517 175.800 -0.351 0.000 1.059 299 F CA -1.209 56.485 58.000 -0.509 0.000 0.953 299 F CB 1.724 39.965 39.000 -1.265 0.000 1.227 299 F HN 0.363 nan 8.300 nan 0.000 0.478 300 S N 1.920 117.553 115.700 -0.112 0.000 2.386 300 S HA 0.420 4.891 4.470 0.002 0.000 0.152 300 S C -1.919 172.884 174.600 0.340 0.000 1.511 300 S CA -0.390 57.834 58.200 0.040 0.000 1.246 300 S CB -0.593 62.623 63.200 0.026 0.000 1.338 300 S HN 0.510 nan 8.310 nan 0.000 0.409 301 Y N 1.096 121.573 120.300 0.296 0.000 2.342 301 Y HA 0.646 5.197 4.550 0.002 0.000 0.334 301 Y C 1.230 177.219 175.900 0.150 0.000 1.067 301 Y CA -0.714 57.511 58.100 0.208 0.000 1.128 301 Y CB 1.434 40.006 38.460 0.187 0.000 1.200 301 Y HN 0.497 nan 8.280 nan 0.000 0.464 302 G N 2.380 111.331 108.800 0.250 0.000 2.764 302 G HA2 0.020 3.981 3.960 0.002 0.000 0.218 302 G HA3 0.020 3.981 3.960 0.002 0.000 0.218 302 G C 1.397 176.364 174.900 0.111 0.000 1.304 302 G CA -0.151 45.038 45.100 0.148 0.000 0.847 302 G HN 0.528 nan 8.290 nan 0.000 0.610 303 R N 0.705 121.242 120.500 0.062 0.000 2.081 303 R HA 0.056 4.397 4.340 0.002 0.000 0.235 303 R C 2.666 178.974 176.300 0.013 0.000 1.131 303 R CA 1.197 57.315 56.100 0.030 0.000 0.960 303 R CB -0.325 29.972 30.300 -0.005 0.000 0.856 303 R HN 0.328 nan 8.270 nan 0.000 0.436 304 A N 0.262 123.053 122.820 -0.049 0.000 2.239 304 A HA -0.003 4.319 4.320 0.002 0.000 0.209 304 A C 1.682 179.277 177.584 0.019 0.000 1.171 304 A CA 0.823 52.792 52.037 -0.114 0.000 0.768 304 A CB -0.104 18.625 19.000 -0.452 0.000 0.790 304 A HN 0.227 nan 8.150 nan 0.000 0.478 305 L N -2.366 118.931 121.223 0.123 0.000 2.781 305 L HA 0.121 4.462 4.340 0.002 0.000 0.245 305 L C 1.849 178.847 176.870 0.213 0.000 1.118 305 L CA 0.334 55.292 54.840 0.197 0.000 0.918 305 L CB 0.294 42.532 42.059 0.299 0.000 1.246 305 L HN 0.407 nan 8.230 nan 0.000 0.526 306 Q N -1.018 118.871 119.800 0.148 0.000 2.245 306 Q HA 0.239 4.581 4.340 0.002 0.000 0.236 306 Q C 2.096 178.184 176.000 0.147 0.000 0.842 306 Q CA 0.510 56.408 55.803 0.159 0.000 0.945 306 Q CB 0.700 29.542 28.738 0.174 0.000 1.122 306 Q HN 0.357 nan 8.270 nan 0.000 0.506 307 A N 1.269 124.147 122.820 0.098 0.000 1.869 307 A HA -0.277 4.045 4.320 0.002 0.000 0.218 307 A C 2.197 179.833 177.584 0.086 0.000 1.203 307 A CA 2.372 54.452 52.037 0.072 0.000 0.638 307 A CB -0.765 18.259 19.000 0.039 0.000 0.831 307 A HN 0.262 nan 8.150 nan 0.000 0.450 308 S N -0.587 115.167 115.700 0.090 0.000 2.406 308 S HA 0.101 4.572 4.470 0.002 0.000 0.228 308 S C 2.261 176.942 174.600 0.134 0.000 1.020 308 S CA 0.995 59.252 58.200 0.095 0.000 0.965 308 S CB -0.426 62.822 63.200 0.080 0.000 0.798 308 S HN 0.821 nan 8.310 nan 0.000 0.488 309 A N 1.507 124.428 122.820 0.169 0.000 1.877 309 A HA -0.040 4.282 4.320 0.002 0.000 0.216 309 A C 2.108 179.861 177.584 0.283 0.000 1.186 309 A CA 1.300 53.466 52.037 0.215 0.000 0.620 309 A CB -0.793 18.333 19.000 0.211 0.000 0.822 309 A HN 0.412 nan 8.150 nan 0.000 0.443 310 L N -0.003 121.378 121.223 0.262 0.000 2.042 310 L HA -0.180 4.161 4.340 0.002 0.000 0.210 310 L C 2.404 179.396 176.870 0.204 0.000 1.076 310 L CA 2.638 57.611 54.840 0.222 0.000 0.749 310 L CB -0.391 41.704 42.059 0.061 0.000 0.893 310 L HN 0.491 nan 8.230 nan 0.000 0.432 311 K N -0.907 119.574 120.400 0.135 0.000 2.057 311 K HA -0.137 4.184 4.320 0.002 0.000 0.206 311 K C 1.965 178.630 176.600 0.109 0.000 1.050 311 K CA 1.213 57.552 56.287 0.086 0.000 0.935 311 K CB -0.209 32.328 32.500 0.062 0.000 0.715 311 K HN 0.411 nan 8.250 nan 0.000 0.439 312 A N 0.493 123.406 122.820 0.155 0.000 1.969 312 A HA -0.166 4.155 4.320 0.002 0.000 0.218 312 A C 1.828 179.551 177.584 0.232 0.000 1.169 312 A CA 1.217 53.350 52.037 0.161 0.000 0.635 312 A CB -0.843 18.254 19.000 0.160 0.000 0.810 312 A HN 0.712 nan 8.150 nan 0.000 0.445 313 W N 0.158 121.508 121.300 0.083 0.000 2.380 313 W HA 0.141 4.802 4.660 0.002 0.000 0.317 313 W C 1.694 178.253 176.519 0.066 0.000 1.196 313 W CA 1.976 59.386 57.345 0.108 0.000 1.307 313 W CB -0.709 28.845 29.460 0.156 0.000 1.157 313 W HN 0.700 nan 8.180 nan 0.000 0.483 314 G N -0.327 108.399 108.800 -0.123 0.000 2.186 314 G HA2 -0.142 3.819 3.960 0.002 0.000 0.266 314 G HA3 -0.142 3.819 3.960 0.002 0.000 0.266 314 G C 1.331 175.799 174.900 -0.720 0.000 0.982 314 G CA 1.313 46.213 45.100 -0.333 0.000 0.670 314 G HN 1.613 nan 8.290 nan 0.000 0.533 315 G N -1.524 106.276 108.800 -1.666 0.000 2.157 315 G HA2 -0.239 3.722 3.960 0.002 0.000 0.248 315 G HA3 -0.239 3.722 3.960 0.002 0.000 0.248 315 G C 0.193 174.539 174.900 -0.923 0.000 0.979 315 G CA 1.040 45.078 45.100 -1.770 0.000 0.650 315 G HN 1.046 nan 8.290 nan 0.000 0.529 316 K N 0.506 120.512 120.400 -0.656 0.000 2.185 316 K HA 0.401 4.722 4.320 0.002 0.000 0.269 316 K C 1.490 178.168 176.600 0.129 0.000 0.987 316 K CA -0.227 55.949 56.287 -0.184 0.000 0.865 316 K CB 1.311 33.748 32.500 -0.105 0.000 1.090 316 K HN 0.342 nan 8.250 nan 0.000 0.450 317 K N 2.550 122.999 120.400 0.081 0.000 2.211 317 K HA -0.161 4.160 4.320 0.002 0.000 0.203 317 K C 1.068 177.826 176.600 0.263 0.000 1.050 317 K CA 1.261 57.657 56.287 0.183 0.000 0.945 317 K CB 0.144 32.606 32.500 -0.063 0.000 0.732 317 K HN 0.579 nan 8.250 nan 0.000 0.451 318 E N 1.178 121.471 120.200 0.156 0.000 2.347 318 E HA -0.126 4.225 4.350 0.002 0.000 0.196 318 E C 0.461 177.160 176.600 0.165 0.000 1.008 318 E CA 0.655 57.136 56.400 0.135 0.000 0.852 318 E CB -0.277 29.468 29.700 0.076 0.000 0.783 318 E HN 0.372 nan 8.360 nan 0.000 0.505 319 N N 0.911 119.748 118.700 0.229 0.000 2.276 319 N HA 0.046 4.787 4.740 0.002 0.000 0.212 319 N C 1.378 177.071 175.510 0.306 0.000 1.127 319 N CA -0.089 53.105 53.050 0.240 0.000 0.834 319 N CB 0.391 39.017 38.487 0.230 0.000 1.014 319 N HN 0.125 nan 8.380 nan 0.000 0.491 320 L N 1.612 123.024 121.223 0.314 0.000 1.971 320 L HA -0.184 4.157 4.340 0.002 0.000 0.215 320 L C 1.967 178.915 176.870 0.129 0.000 1.072 320 L CA 1.982 56.963 54.840 0.235 0.000 0.758 320 L CB -0.352 41.839 42.059 0.220 0.000 0.889 320 L HN -0.033 nan 8.230 nan 0.000 0.433 321 K N -0.795 119.674 120.400 0.115 0.000 2.032 321 K HA -0.165 4.156 4.320 0.002 0.000 0.209 321 K C 2.056 178.710 176.600 0.089 0.000 1.048 321 K CA 1.449 57.786 56.287 0.082 0.000 0.927 321 K CB -0.455 32.089 32.500 0.072 0.000 0.712 321 K HN 0.535 nan 8.250 nan 0.000 0.441 322 A N 1.501 124.386 122.820 0.109 0.000 1.908 322 A HA -0.161 4.160 4.320 0.002 0.000 0.218 322 A C 2.372 180.030 177.584 0.123 0.000 1.181 322 A CA 1.990 54.091 52.037 0.106 0.000 0.627 322 A CB -0.716 18.350 19.000 0.111 0.000 0.818 322 A HN 0.363 nan 8.150 nan 0.000 0.445 323 A N -0.642 122.275 122.820 0.161 0.000 1.877 323 A HA -0.228 4.093 4.320 0.002 0.000 0.216 323 A C 2.127 179.790 177.584 0.132 0.000 1.186 323 A CA 1.694 53.838 52.037 0.178 0.000 0.620 323 A CB -0.680 18.463 19.000 0.239 0.000 0.822 323 A HN 0.655 nan 8.150 nan 0.000 0.443 324 Q N -1.094 118.760 119.800 0.090 0.000 2.135 324 Q HA -0.236 4.105 4.340 0.002 0.000 0.204 324 Q C 2.064 178.139 176.000 0.125 0.000 0.981 324 Q CA 1.536 57.400 55.803 0.102 0.000 0.856 324 Q CB -0.184 28.584 28.738 0.051 0.000 0.902 324 Q HN 0.698 nan 8.270 nan 0.000 0.425 325 E N 1.021 121.273 120.200 0.087 0.000 2.058 325 E HA -0.209 4.142 4.350 0.002 0.000 0.194 325 E C 1.798 178.433 176.600 0.058 0.000 0.997 325 E CA 1.244 57.679 56.400 0.059 0.000 0.801 325 E CB 0.066 29.799 29.700 0.055 0.000 0.746 325 E HN 0.230 nan 8.360 nan 0.000 0.450 326 E N -0.561 119.693 120.200 0.091 0.000 2.077 326 E HA -0.196 4.155 4.350 0.002 0.000 0.193 326 E C 2.011 178.672 176.600 0.103 0.000 0.989 326 E CA 1.070 57.524 56.400 0.090 0.000 0.800 326 E CB -0.673 29.094 29.700 0.112 0.000 0.746 326 E HN 0.432 nan 8.360 nan 0.000 0.452 327 Y N 1.955 122.261 120.300 0.010 0.000 2.097 327 Y HA -0.232 4.319 4.550 0.002 0.000 0.282 327 Y C 2.277 178.164 175.900 -0.020 0.000 1.152 327 Y CA 1.216 59.310 58.100 -0.010 0.000 1.136 327 Y CB -0.659 37.779 38.460 -0.037 0.000 0.975 327 Y HN -0.191 nan 8.280 nan 0.000 0.498 328 V N 1.251 121.002 119.914 -0.271 0.000 2.282 328 V HA -0.385 3.736 4.120 0.002 0.000 0.249 328 V C 2.383 178.332 176.094 -0.241 0.000 1.057 328 V CA 2.505 64.595 62.300 -0.350 0.000 1.032 328 V CB -0.770 30.966 31.823 -0.145 0.000 0.645 328 V HN 0.374 nan 8.190 nan 0.000 0.447 329 K N -0.370 119.957 120.400 -0.122 0.000 2.074 329 K HA -0.191 4.131 4.320 0.002 0.000 0.209 329 K C 2.362 178.892 176.600 -0.117 0.000 1.048 329 K CA 1.369 57.609 56.287 -0.079 0.000 0.926 329 K CB -0.247 32.240 32.500 -0.021 0.000 0.713 329 K HN 0.283 nan 8.250 nan 0.000 0.444 330 R N 0.198 120.619 120.500 -0.133 0.000 2.148 330 R HA 0.038 4.379 4.340 0.002 0.000 0.223 330 R C 2.110 178.249 176.300 -0.269 0.000 1.088 330 R CA 1.101 57.106 56.100 -0.159 0.000 0.985 330 R CB -0.811 29.452 30.300 -0.061 0.000 0.880 330 R HN 0.235 nan 8.270 nan 0.000 0.451 331 A N 1.019 123.637 122.820 -0.337 0.000 1.898 331 A HA -0.043 4.278 4.320 0.002 0.000 0.216 331 A C 2.302 179.730 177.584 -0.259 0.000 1.181 331 A CA 0.917 52.745 52.037 -0.349 0.000 0.620 331 A CB -0.483 18.220 19.000 -0.495 0.000 0.819 331 A HN 0.179 nan 8.150 nan 0.000 0.442 332 L N -0.744 120.354 121.223 -0.209 0.000 2.093 332 L HA -0.162 4.180 4.340 0.002 0.000 0.208 332 L C 3.088 179.869 176.870 -0.149 0.000 1.085 332 L CA 0.964 55.726 54.840 -0.129 0.000 0.755 332 L CB -0.528 41.483 42.059 -0.080 0.000 0.904 332 L HN 0.433 nan 8.230 nan 0.000 0.435 333 A N 0.267 122.952 122.820 -0.226 0.000 1.877 333 A HA -0.202 4.120 4.320 0.002 0.000 0.216 333 A C 2.060 179.264 177.584 -0.633 0.000 1.186 333 A CA 1.860 53.633 52.037 -0.441 0.000 0.620 333 A CB -0.522 18.168 19.000 -0.516 0.000 0.822 333 A HN 0.446 nan 8.150 nan 0.000 0.443 334 N N -0.341 118.021 118.700 -0.564 0.000 2.354 334 N HA -0.085 4.656 4.740 0.002 0.000 0.179 334 N C 1.959 177.248 175.510 -0.368 0.000 1.021 334 N CA 1.233 53.888 53.050 -0.658 0.000 0.887 334 N CB -0.220 37.521 38.487 -1.243 0.000 0.974 334 N HN 0.490 nan 8.380 nan 0.000 0.437 335 S N 1.070 116.653 115.700 -0.194 0.000 2.368 335 S HA 0.036 4.508 4.470 0.002 0.000 0.225 335 S C 2.001 176.619 174.600 0.031 0.000 1.030 335 S CA 0.611 58.840 58.200 0.048 0.000 0.999 335 S CB -0.108 63.111 63.200 0.032 0.000 0.844 335 S HN 0.202 nan 8.310 nan 0.000 0.459 336 L N 0.942 122.160 121.223 -0.009 0.000 2.141 336 L HA 0.010 4.351 4.340 0.002 0.000 0.209 336 L C 2.927 179.842 176.870 0.075 0.000 1.094 336 L CA 1.006 55.882 54.840 0.060 0.000 0.763 336 L CB -0.653 41.490 42.059 0.139 0.000 0.908 336 L HN 0.404 nan 8.230 nan 0.000 0.437 337 A N 0.184 123.001 122.820 -0.005 0.000 1.902 337 A HA -0.255 4.066 4.320 0.002 0.000 0.217 337 A C 2.342 179.970 177.584 0.073 0.000 1.181 337 A CA 1.669 53.719 52.037 0.021 0.000 0.623 337 A CB -1.159 17.763 19.000 -0.130 0.000 0.818 337 A HN 0.700 nan 8.150 nan 0.000 0.443 338 C N -1.468 117.891 119.300 0.099 0.000 2.511 338 C HA 0.205 4.666 4.460 0.002 0.000 0.277 338 C C 1.654 176.704 174.990 0.099 0.000 1.451 338 C CA 0.545 59.645 59.018 0.137 0.000 1.735 338 C CB -1.677 26.177 27.740 0.191 0.000 1.704 338 C HN 0.621 nan 8.230 nan 0.000 0.571 339 Q N 0.112 119.962 119.800 0.083 0.000 2.164 339 Q HA 0.271 4.613 4.340 0.002 0.000 0.226 339 Q C 1.474 177.513 176.000 0.065 0.000 0.813 339 Q CA 0.458 56.300 55.803 0.066 0.000 0.978 339 Q CB 0.819 29.591 28.738 0.056 0.000 1.149 339 Q HN 0.728 nan 8.270 nan 0.000 0.489 340 G N 2.312 111.159 108.800 0.078 0.000 2.176 340 G HA2 -0.309 3.652 3.960 0.002 0.000 0.252 340 G HA3 -0.309 3.652 3.960 0.002 0.000 0.252 340 G C 0.426 175.367 174.900 0.069 0.000 1.024 340 G CA 0.633 45.777 45.100 0.073 0.000 0.755 340 G HN 0.283 nan 8.290 nan 0.000 0.507 341 K N -0.995 119.456 120.400 0.086 0.000 2.414 341 K HA 0.242 4.563 4.320 0.002 0.000 0.204 341 K C 0.205 176.871 176.600 0.110 0.000 1.026 341 K CA -0.586 55.744 56.287 0.073 0.000 1.108 341 K CB 0.778 33.313 32.500 0.060 0.000 0.855 341 K HN 0.376 nan 8.250 nan 0.000 0.517 342 Y N 2.460 122.752 120.300 -0.014 0.000 2.316 342 Y HA 0.157 4.708 4.550 0.002 0.000 0.331 342 Y C -0.263 175.619 175.900 -0.029 0.000 1.083 342 Y CA -0.433 57.651 58.100 -0.026 0.000 1.206 342 Y CB 0.978 39.417 38.460 -0.035 0.000 1.195 342 Y HN 0.002 nan 8.280 nan 0.000 0.497 343 T N 4.845 118.978 114.554 -0.702 0.000 3.186 343 T HA 0.297 4.648 4.350 0.002 0.000 0.320 343 T C -2.169 172.098 174.700 -0.722 0.000 0.955 343 T CA -1.684 60.064 62.100 -0.587 0.000 1.030 343 T CB 1.511 70.226 68.868 -0.255 0.000 1.013 343 T HN 0.379 nan 8.240 nan 0.000 0.454 344 P HA -0.120 nan 4.420 nan 0.000 0.218 344 P C 0.965 178.138 177.300 -0.212 0.000 1.147 344 P CA 0.957 63.808 63.100 -0.416 0.000 0.827 344 P CB 0.157 31.722 31.700 -0.225 0.000 0.778 359 S N 2.513 118.222 115.700 0.015 0.000 3.550 359 S HA -0.175 4.296 4.470 0.002 0.000 0.372 359 S C 0.472 175.101 174.600 0.047 0.000 0.966 359 S CA 1.117 59.346 58.200 0.049 0.000 1.229 359 S CB -1.362 61.896 63.200 0.096 0.000 0.917 359 S HN 0.697 nan 8.310 nan 0.000 0.496 360 N N 0.501 119.135 118.700 -0.110 0.000 2.521 360 N HA 0.020 4.761 4.740 0.002 0.000 0.188 360 N C 0.922 176.471 175.510 0.064 0.000 1.146 360 N CA 0.752 53.811 53.050 0.014 0.000 0.893 360 N CB -0.255 38.157 38.487 -0.126 0.000 0.975 360 N HN 0.668 nan 8.380 nan 0.000 0.451 361 H N -0.320 118.851 119.070 0.169 0.000 2.556 361 H HA 0.258 4.815 4.556 0.002 0.000 0.268 361 H C 1.289 176.680 175.328 0.104 0.000 0.996 361 H CA 0.751 56.873 56.048 0.123 0.000 1.157 361 H CB 0.115 29.923 29.762 0.077 0.000 1.355 361 H HN 0.505 nan 8.280 nan 0.000 0.597 362 A N -0.021 122.906 122.820 0.178 0.000 2.238 362 A HA 0.105 4.426 4.320 0.002 0.000 0.208 362 A C 0.128 177.591 177.584 -0.202 0.000 1.177 362 A CA 0.082 52.103 52.037 -0.027 0.000 0.804 362 A CB -0.156 18.770 19.000 -0.123 0.000 0.823 362 A HN 0.154 nan 8.150 nan 0.000 0.482 363 Y N 0.000 120.345 120.300 0.076 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 363 Y CA 0.000 58.143 58.100 0.071 0.000 1.940 363 Y CB 0.000 38.491 38.460 0.052 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758