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 3dfp_1_C DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AANESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV 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 KYTPSGQXXX DATA SEQUENCE XXXXXXXXSN 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 0.000 177.104 177.300 -0.327 0.000 1.155 1 P CA 0.000 62.998 63.100 -0.171 0.000 0.800 1 P CB 0.000 31.553 31.700 -0.244 0.000 0.726 2 H N 0.510 119.608 119.070 0.047 0.000 2.569 2 H HA 0.543 5.099 4.556 0.000 0.000 0.357 2 H C -0.475 174.821 175.328 -0.053 0.000 1.153 2 H CA -0.385 55.654 56.048 -0.014 0.000 1.193 2 H CB 2.610 32.369 29.762 -0.004 0.000 1.602 2 H HN -0.036 nan 8.280 nan 0.000 0.523 3 S N 1.009 116.665 115.700 -0.073 0.000 2.554 3 S HA 0.270 4.740 4.470 0.000 0.000 0.278 3 S C -0.764 173.587 174.600 -0.414 0.000 1.242 3 S CA -0.504 57.609 58.200 -0.146 0.000 1.051 3 S CB 0.048 63.188 63.200 -0.101 0.000 0.986 3 S HN 0.645 nan 8.310 nan 0.000 0.502 4 H N 2.524 121.531 119.070 -0.104 0.000 2.429 4 H HA 0.336 4.893 4.556 0.001 0.000 0.231 4 H C -2.481 172.785 175.328 -0.104 0.000 1.416 4 H CA -1.164 54.833 56.048 -0.086 0.000 1.443 4 H CB -0.037 29.678 29.762 -0.078 0.000 1.591 4 H HN 0.518 nan 8.280 nan 0.000 0.507 5 P HA -0.150 nan 4.420 nan 0.000 0.247 5 P C 0.664 177.951 177.300 -0.022 0.000 1.103 5 P CA 0.465 63.543 63.100 -0.037 0.000 0.797 5 P CB 0.509 32.183 31.700 -0.042 0.000 0.710 6 A N 4.050 126.856 122.820 -0.023 0.000 2.016 6 A HA 0.060 4.380 4.320 0.000 0.000 0.217 6 A C 0.762 178.333 177.584 -0.022 0.000 1.162 6 A CA 0.999 53.034 52.037 -0.002 0.000 0.662 6 A CB -0.107 18.914 19.000 0.036 0.000 0.812 6 A HN 0.501 nan 8.150 nan 0.000 0.450 7 L N -0.468 120.722 121.223 -0.055 0.000 2.371 7 L HA 0.427 4.767 4.340 0.000 0.000 0.262 7 L C 0.208 177.015 176.870 -0.105 0.000 1.006 7 L CA -0.808 53.976 54.840 -0.094 0.000 0.818 7 L CB 2.351 44.309 42.059 -0.168 0.000 1.354 7 L HN 0.222 nan 8.230 nan 0.000 0.415 8 T N -2.518 111.978 114.554 -0.096 0.000 2.881 8 T HA 0.374 4.724 4.350 0.000 0.000 0.278 8 T C -2.130 172.504 174.700 -0.109 0.000 0.982 8 T CA -1.829 60.221 62.100 -0.083 0.000 0.989 8 T CB 1.690 70.525 68.868 -0.055 0.000 1.058 8 T HN 0.285 nan 8.240 nan 0.000 0.529 9 P HA -0.062 nan 4.420 nan 0.000 0.216 9 P C 1.207 178.462 177.300 -0.074 0.000 1.150 9 P CA 1.010 64.060 63.100 -0.083 0.000 0.837 9 P CB 0.058 31.729 31.700 -0.050 0.000 0.786 10 E N -0.587 119.580 120.200 -0.055 0.000 2.106 10 E HA -0.174 4.176 4.350 0.000 0.000 0.192 10 E C 2.133 178.707 176.600 -0.045 0.000 0.984 10 E CA 1.171 57.548 56.400 -0.039 0.000 0.806 10 E CB -0.783 28.900 29.700 -0.028 0.000 0.750 10 E HN 0.383 nan 8.360 nan 0.000 0.458 11 Q N 0.180 119.941 119.800 -0.066 0.000 2.119 11 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 11 Q C 1.934 177.871 176.000 -0.104 0.000 0.972 11 Q CA 1.051 56.813 55.803 -0.068 0.000 0.847 11 Q CB -0.004 28.689 28.738 -0.074 0.000 0.903 11 Q HN 0.173 nan 8.270 nan 0.000 0.433 12 K N 0.730 121.008 120.400 -0.203 0.000 2.057 12 K HA -0.134 4.186 4.320 0.000 0.000 0.206 12 K C 2.052 178.633 176.600 -0.032 0.000 1.050 12 K CA 0.919 56.994 56.287 -0.354 0.000 0.935 12 K CB -0.043 32.087 32.500 -0.616 0.000 0.715 12 K HN 0.010 nan 8.250 nan 0.000 0.439 13 K N 1.500 121.891 120.400 -0.014 0.000 2.097 13 K HA -0.207 4.113 4.320 0.000 0.000 0.206 13 K C 2.054 178.689 176.600 0.058 0.000 1.049 13 K CA 1.418 57.729 56.287 0.040 0.000 0.933 13 K CB 0.090 32.596 32.500 0.010 0.000 0.717 13 K HN 0.125 nan 8.250 nan 0.000 0.442 14 E N 0.584 120.806 120.200 0.037 0.000 2.051 14 E HA -0.189 4.161 4.350 0.000 0.000 0.192 14 E C 2.110 178.757 176.600 0.080 0.000 0.991 14 E CA 1.162 57.590 56.400 0.046 0.000 0.799 14 E CB -0.032 29.686 29.700 0.029 0.000 0.748 14 E HN 0.325 nan 8.360 nan 0.000 0.449 15 L N 0.268 121.552 121.223 0.102 0.000 2.083 15 L HA -0.157 4.183 4.340 0.000 0.000 0.209 15 L C 2.768 179.746 176.870 0.180 0.000 1.083 15 L CA 1.029 55.956 54.840 0.144 0.000 0.752 15 L CB -0.368 41.805 42.059 0.190 0.000 0.899 15 L HN 0.127 nan 8.230 nan 0.000 0.433 16 S N -0.417 115.428 115.700 0.241 0.000 2.371 16 S HA -0.175 4.295 4.470 0.000 0.000 0.224 16 S C 1.640 176.398 174.600 0.263 0.000 1.029 16 S CA 1.327 59.686 58.200 0.265 0.000 0.978 16 S CB -0.149 63.225 63.200 0.290 0.000 0.833 16 S HN 0.385 nan 8.310 nan 0.000 0.466 17 D N 1.383 121.871 120.400 0.147 0.000 2.117 17 D HA -0.042 4.598 4.640 0.000 0.000 0.197 17 D C 1.894 178.256 176.300 0.104 0.000 0.987 17 D CA 1.097 55.156 54.000 0.098 0.000 0.829 17 D CB -0.403 40.424 40.800 0.046 0.000 0.961 17 D HN 0.462 nan 8.370 nan 0.000 0.460 18 I N 1.194 121.817 120.570 0.087 0.000 2.179 18 I HA -0.263 3.907 4.170 0.000 0.000 0.242 18 I C 2.505 178.630 176.117 0.013 0.000 1.088 18 I CA 1.077 62.412 61.300 0.058 0.000 1.357 18 I CB -0.249 37.796 38.000 0.075 0.000 1.051 18 I HN -0.074 nan 8.210 nan 0.000 0.409 19 A N 0.203 123.031 122.820 0.013 0.000 1.902 19 A HA -0.264 4.056 4.320 0.000 0.000 0.217 19 A C 2.062 179.563 177.584 -0.138 0.000 1.181 19 A CA 1.888 53.867 52.037 -0.096 0.000 0.623 19 A CB -1.026 17.908 19.000 -0.111 0.000 0.818 19 A HN 0.438 nan 8.150 nan 0.000 0.443 20 H N -1.115 117.918 119.070 -0.061 0.000 2.389 20 H HA 0.019 4.575 4.556 0.000 0.000 0.299 20 H C 2.317 177.604 175.328 -0.069 0.000 1.081 20 H CA 1.662 57.675 56.048 -0.059 0.000 1.345 20 H CB -0.040 29.702 29.762 -0.033 0.000 1.393 20 H HN 0.415 nan 8.280 nan 0.000 0.520 21 R N 0.010 120.544 120.500 0.056 0.000 2.096 21 R HA -0.068 4.272 4.340 0.000 0.000 0.235 21 R C 2.068 178.332 176.300 -0.061 0.000 1.127 21 R CA 1.208 57.310 56.100 0.004 0.000 0.968 21 R CB -0.168 30.139 30.300 0.011 0.000 0.861 21 R HN 0.320 nan 8.270 nan 0.000 0.440 22 I N 0.146 120.642 120.570 -0.124 0.000 2.226 22 I HA -0.194 3.976 4.170 0.000 0.000 0.245 22 I C 1.487 177.465 176.117 -0.231 0.000 1.100 22 I CA 1.129 62.295 61.300 -0.223 0.000 1.374 22 I CB -0.018 37.747 38.000 -0.391 0.000 1.057 22 I HN 0.070 nan 8.210 nan 0.000 0.413 23 V N -1.396 118.394 119.914 -0.207 0.000 3.099 23 V HA 0.543 4.663 4.120 0.000 0.000 0.356 23 V C 0.832 176.854 176.094 -0.119 0.000 1.364 23 V CA -0.782 61.398 62.300 -0.201 0.000 1.229 23 V CB -1.081 30.609 31.823 -0.220 0.000 1.227 23 V HN 0.163 nan 8.190 nan 0.000 0.493 24 A N 1.483 124.256 122.820 -0.079 0.000 2.507 24 A HA 0.464 4.784 4.320 0.000 0.000 0.235 24 A C -1.940 175.625 177.584 -0.031 0.000 1.070 24 A CA -0.714 51.306 52.037 -0.029 0.000 0.768 24 A CB -0.683 18.308 19.000 -0.015 0.000 1.011 24 A HN 0.505 nan 8.150 nan 0.000 0.502 25 P HA 0.150 nan 4.420 nan 0.000 0.259 25 P C 1.035 178.339 177.300 0.006 0.000 1.163 25 P CA 2.188 65.289 63.100 0.002 0.000 0.760 25 P CB 0.263 31.969 31.700 0.010 0.000 0.762 26 G N 2.197 111.009 108.800 0.019 0.000 2.205 26 G HA2 -0.256 3.704 3.960 0.000 0.000 0.261 26 G HA3 -0.256 3.704 3.960 0.000 0.000 0.261 26 G C 0.045 174.974 174.900 0.049 0.000 0.980 26 G CA -0.064 45.063 45.100 0.045 0.000 0.632 26 G HN 0.538 nan 8.290 nan 0.000 0.533 27 K N 0.206 120.593 120.400 -0.021 0.000 2.156 27 K HA 0.672 4.992 4.320 0.000 0.000 0.250 27 K C 0.551 176.953 176.600 -0.329 0.000 0.955 27 K CA -0.192 56.043 56.287 -0.087 0.000 0.855 27 K CB 2.005 34.449 32.500 -0.093 0.000 1.101 27 K HN 0.355 nan 8.250 nan 0.000 0.434 28 G N 0.983 109.422 108.800 -0.601 0.000 2.975 28 G HA2 0.658 4.618 3.960 0.000 0.000 0.291 28 G HA3 0.658 4.618 3.960 0.000 0.000 0.291 28 G C -1.231 173.170 174.900 -0.833 0.000 1.334 28 G CA -0.783 43.430 45.100 -1.478 0.000 0.843 28 G HN 0.447 nan 8.290 nan 0.000 0.548 29 I N 0.301 120.403 120.570 -0.779 0.000 2.509 29 I HA 0.357 4.527 4.170 0.000 0.000 0.293 29 I C -1.105 175.057 176.117 0.075 0.000 1.020 29 I CA -0.777 60.395 61.300 -0.213 0.000 1.088 29 I CB 2.242 40.139 38.000 -0.173 0.000 1.267 29 I HN 0.307 nan 8.210 nan 0.000 0.430 30 L N 6.613 127.924 121.223 0.147 0.000 2.257 30 L HA 0.640 4.980 4.340 0.000 0.000 0.290 30 L C 0.058 177.005 176.870 0.127 0.000 1.044 30 L CA -0.045 54.911 54.840 0.194 0.000 0.810 30 L CB 0.998 43.163 42.059 0.178 0.000 1.193 30 L HN 0.670 nan 8.230 nan 0.000 0.425 31 A N 4.975 127.880 122.820 0.142 0.000 2.506 31 A HA 0.694 5.014 4.320 0.000 0.000 0.320 31 A C 0.548 178.169 177.584 0.062 0.000 1.424 31 A CA 0.134 52.236 52.037 0.107 0.000 1.044 31 A CB -0.054 19.026 19.000 0.133 0.000 1.140 31 A HN 1.095 nan 8.150 nan 0.000 0.538 32 A N 3.308 126.134 122.820 0.011 0.000 2.793 32 A HA 0.247 4.567 4.320 0.000 0.000 0.301 32 A C 0.631 178.211 177.584 -0.006 0.000 1.172 32 A CA -0.321 51.696 52.037 -0.032 0.000 0.973 32 A CB -0.325 18.590 19.000 -0.141 0.000 1.164 32 A HN 0.804 nan 8.150 nan 0.000 0.542 33 N N 0.025 118.743 118.700 0.030 0.000 2.327 33 N HA 0.048 4.788 4.740 0.000 0.000 0.231 33 N C -0.763 174.764 175.510 0.029 0.000 1.130 33 N CA -0.131 52.965 53.050 0.077 0.000 0.845 33 N CB 0.241 38.777 38.487 0.082 0.000 1.073 33 N HN 0.352 nan 8.380 nan 0.000 0.496 34 E N 1.296 121.476 120.200 -0.033 0.000 2.413 34 E HA 0.046 4.396 4.350 0.000 0.000 0.263 34 E C 0.493 176.857 176.600 -0.392 0.000 1.015 34 E CA -0.122 56.201 56.400 -0.128 0.000 0.916 34 E CB 0.647 30.312 29.700 -0.058 0.000 0.947 34 E HN 0.425 nan 8.360 nan 0.000 0.440 35 S N 1.317 116.707 115.700 -0.517 0.000 2.661 35 S HA 0.151 4.622 4.470 0.000 0.000 0.265 35 S C 1.039 175.335 174.600 -0.506 0.000 1.225 35 S CA -0.398 57.246 58.200 -0.926 0.000 0.986 35 S CB 1.078 63.930 63.200 -0.581 0.000 1.008 35 S HN 0.477 nan 8.310 nan 0.000 0.565 36 T N 1.097 115.404 114.554 -0.413 0.000 2.684 36 T HA -0.016 4.334 4.350 0.000 0.000 0.267 36 T C 2.012 176.647 174.700 -0.108 0.000 1.036 36 T CA 1.755 63.762 62.100 -0.155 0.000 1.148 36 T CB -1.213 67.628 68.868 -0.044 0.000 0.863 36 T HN 0.848 nan 8.240 nan 0.000 0.436 37 G N 0.325 109.059 108.800 -0.110 0.000 2.408 37 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 37 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 37 G C 1.861 176.716 174.900 -0.076 0.000 1.150 37 G CA 1.135 46.191 45.100 -0.073 0.000 0.776 37 G HN 0.523 nan 8.290 nan 0.000 0.542 38 S N 0.025 115.662 115.700 -0.106 0.000 2.371 38 S HA -0.064 4.406 4.470 0.000 0.000 0.224 38 S C 2.297 176.858 174.600 -0.066 0.000 1.029 38 S CA 1.009 59.159 58.200 -0.084 0.000 0.978 38 S CB -0.230 62.909 63.200 -0.101 0.000 0.833 38 S HN 0.186 nan 8.310 nan 0.000 0.466 39 I N 2.042 122.563 120.570 -0.081 0.000 2.493 39 I HA 0.037 4.207 4.170 0.000 0.000 0.254 39 I C 2.233 178.331 176.117 -0.032 0.000 1.160 39 I CA 0.969 62.244 61.300 -0.042 0.000 1.445 39 I CB -0.717 37.265 38.000 -0.030 0.000 1.086 39 I HN 0.329 nan 8.210 nan 0.000 0.433 40 A N 0.427 123.224 122.820 -0.038 0.000 1.883 40 A HA -0.277 4.043 4.320 0.000 0.000 0.217 40 A C 2.339 179.904 177.584 -0.031 0.000 1.186 40 A CA 2.085 54.105 52.037 -0.029 0.000 0.624 40 A CB -0.618 18.365 19.000 -0.029 0.000 0.822 40 A HN 0.469 nan 8.150 nan 0.000 0.444 41 K N -1.108 119.272 120.400 -0.033 0.000 2.057 41 K HA -0.154 4.166 4.320 0.000 0.000 0.207 41 K C 2.319 178.898 176.600 -0.035 0.000 1.049 41 K CA 1.529 57.797 56.287 -0.032 0.000 0.931 41 K CB -0.178 32.305 32.500 -0.028 0.000 0.714 41 K HN 0.204 nan 8.250 nan 0.000 0.440 42 R N 1.172 121.651 120.500 -0.036 0.000 2.073 42 R HA -0.038 4.302 4.340 0.000 0.000 0.234 42 R C 2.167 178.427 176.300 -0.068 0.000 1.134 42 R CA 1.286 57.359 56.100 -0.046 0.000 0.952 42 R CB -0.613 29.660 30.300 -0.045 0.000 0.850 42 R HN 0.150 nan 8.270 nan 0.000 0.433 43 L N -0.079 121.105 121.223 -0.064 0.000 2.093 43 L HA -0.149 4.191 4.340 0.000 0.000 0.208 43 L C 2.590 179.413 176.870 -0.078 0.000 1.085 43 L CA 1.383 56.181 54.840 -0.070 0.000 0.755 43 L CB -0.521 41.519 42.059 -0.032 0.000 0.904 43 L HN 0.331 nan 8.230 nan 0.000 0.435 44 Q N 0.297 120.062 119.800 -0.058 0.000 2.226 44 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 44 Q C 2.200 178.164 176.000 -0.060 0.000 0.975 44 Q CA 1.684 57.454 55.803 -0.055 0.000 0.866 44 Q CB 0.052 28.766 28.738 -0.041 0.000 0.915 44 Q HN 0.582 nan 8.270 nan 0.000 0.440 45 S N -0.033 115.631 115.700 -0.059 0.000 2.555 45 S HA -0.056 4.414 4.470 0.000 0.000 0.230 45 S C 1.498 176.057 174.600 -0.068 0.000 0.978 45 S CA 0.645 58.813 58.200 -0.054 0.000 0.934 45 S CB -0.333 62.841 63.200 -0.043 0.000 0.766 45 S HN 0.574 nan 8.310 nan 0.000 0.533 46 I N -3.455 117.057 120.570 -0.096 0.000 3.966 46 I HA 0.571 4.741 4.170 0.000 0.000 0.324 46 I C 0.761 176.783 176.117 -0.158 0.000 1.517 46 I CA -0.341 60.881 61.300 -0.131 0.000 1.117 46 I CB -0.080 37.816 38.000 -0.172 0.000 1.190 46 I HN 0.168 nan 8.210 nan 0.000 0.466 47 G N 2.228 110.955 108.800 -0.122 0.000 2.367 47 G HA2 -0.209 3.751 3.960 0.000 0.000 0.295 47 G HA3 -0.209 3.751 3.960 0.000 0.000 0.295 47 G C -0.172 174.638 174.900 -0.151 0.000 1.019 47 G CA 0.651 45.680 45.100 -0.117 0.000 1.224 47 G HN 0.510 nan 8.290 nan 0.000 0.510 48 T N 0.023 114.489 114.554 -0.146 0.000 2.881 48 T HA 0.434 4.784 4.350 0.000 0.000 0.290 48 T C 0.027 174.680 174.700 -0.079 0.000 1.000 48 T CA -0.571 61.435 62.100 -0.156 0.000 0.978 48 T CB 2.063 70.782 68.868 -0.249 0.000 0.997 48 T HN 0.518 nan 8.240 nan 0.000 0.443 49 E N 2.255 122.423 120.200 -0.055 0.000 2.414 49 E HA -0.005 4.345 4.350 0.000 0.000 0.263 49 E C 0.129 176.735 176.600 0.010 0.000 1.000 49 E CA -0.201 56.187 56.400 -0.020 0.000 0.914 49 E CB 0.377 30.069 29.700 -0.013 0.000 0.948 49 E HN 0.452 nan 8.360 nan 0.000 0.444 50 N N 3.543 122.251 118.700 0.013 0.000 3.050 50 N HA 0.020 4.760 4.740 0.000 0.000 0.289 50 N C -1.319 174.221 175.510 0.050 0.000 1.209 50 N CA -0.114 52.956 53.050 0.033 0.000 1.154 50 N CB 0.135 38.631 38.487 0.016 0.000 1.444 50 N HN 0.432 nan 8.380 nan 0.000 0.529 51 T N -1.849 112.747 114.554 0.071 0.000 2.940 51 T HA 0.249 4.599 4.350 0.000 0.000 0.288 51 T C 1.028 175.794 174.700 0.111 0.000 1.033 51 T CA -0.836 61.311 62.100 0.079 0.000 1.033 51 T CB 1.722 70.631 68.868 0.069 0.000 1.079 51 T HN 0.383 nan 8.240 nan 0.000 0.496 52 E N 0.374 120.640 120.200 0.110 0.000 2.085 52 E HA -0.277 4.073 4.350 0.000 0.000 0.194 52 E C 1.741 178.437 176.600 0.160 0.000 0.994 52 E CA 1.715 58.197 56.400 0.137 0.000 0.801 52 E CB -0.102 29.673 29.700 0.124 0.000 0.743 52 E HN 0.791 nan 8.360 nan 0.000 0.453 53 E N 0.804 121.090 120.200 0.143 0.000 2.153 53 E HA -0.186 4.164 4.350 0.000 0.000 0.194 53 E C 1.699 178.437 176.600 0.230 0.000 0.988 53 E CA 1.557 58.056 56.400 0.166 0.000 0.811 53 E CB -0.200 29.573 29.700 0.122 0.000 0.746 53 E HN 0.289 nan 8.360 nan 0.000 0.466 54 N N 0.152 118.986 118.700 0.223 0.000 2.216 54 N HA -0.068 4.672 4.740 0.000 0.000 0.183 54 N C 1.754 177.484 175.510 0.367 0.000 1.017 54 N CA 0.941 54.185 53.050 0.323 0.000 0.861 54 N CB -0.144 38.499 38.487 0.260 0.000 0.986 54 N HN 0.219 nan 8.380 nan 0.000 0.428 55 R N 0.810 121.472 120.500 0.270 0.000 2.075 55 R HA 0.010 4.351 4.340 0.000 0.000 0.232 55 R C 2.283 178.728 176.300 0.242 0.000 1.126 55 R CA 0.676 56.929 56.100 0.255 0.000 0.963 55 R CB -0.207 30.212 30.300 0.199 0.000 0.858 55 R HN 0.198 nan 8.270 nan 0.000 0.435 56 R N 0.259 120.912 120.500 0.255 0.000 2.083 56 R HA -0.172 4.169 4.340 0.000 0.000 0.237 56 R C 2.094 178.542 176.300 0.247 0.000 1.137 56 R CA 1.557 57.829 56.100 0.287 0.000 0.951 56 R CB -0.313 30.151 30.300 0.274 0.000 0.851 56 R HN 0.140 nan 8.270 nan 0.000 0.434 57 F N 0.297 120.316 119.950 0.115 0.000 2.134 57 F HA -0.259 4.268 4.527 0.000 0.000 0.299 57 F C 2.068 177.768 175.800 -0.167 0.000 1.097 57 F CA 1.629 59.644 58.000 0.026 0.000 1.264 57 F CB -0.546 38.509 39.000 0.091 0.000 1.001 57 F HN 0.089 nan 8.300 nan 0.000 0.479 58 Y N 1.017 121.153 120.300 -0.273 0.000 2.145 58 Y HA -0.172 4.378 4.550 -0.000 0.000 0.286 58 Y C 2.476 178.096 175.900 -0.468 0.000 1.145 58 Y CA 1.752 59.501 58.100 -0.584 0.000 1.148 58 Y CB -0.695 37.543 38.460 -0.370 0.000 0.981 58 Y HN -0.128 nan 8.280 nan 0.000 0.507 59 R N 0.565 120.803 120.500 -0.437 0.000 2.096 59 R HA -0.179 4.161 4.340 0.000 0.000 0.235 59 R C 2.423 178.282 176.300 -0.736 0.000 1.127 59 R CA 1.708 57.432 56.100 -0.627 0.000 0.968 59 R CB -0.816 29.205 30.300 -0.465 0.000 0.861 59 R HN 0.640 nan 8.270 nan 0.000 0.440 60 Q N 0.251 119.723 119.800 -0.547 0.000 2.079 60 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 60 Q C 1.997 177.708 176.000 -0.481 0.000 0.974 60 Q CA 1.443 57.003 55.803 -0.406 0.000 0.840 60 Q CB -0.194 28.482 28.738 -0.103 0.000 0.898 60 Q HN 0.444 nan 8.270 nan 0.000 0.430 61 L N 0.218 121.052 121.223 -0.648 0.000 2.081 61 L HA -0.214 4.126 4.340 0.000 0.000 0.212 61 L C 1.974 178.548 176.870 -0.493 0.000 1.080 61 L CA 1.308 55.788 54.840 -0.599 0.000 0.754 61 L CB -0.095 41.534 42.059 -0.716 0.000 0.893 61 L HN 0.347 nan 8.230 nan 0.000 0.433 62 L N -0.904 119.927 121.223 -0.652 0.000 2.127 62 L HA -0.135 4.205 4.340 0.000 0.000 0.203 62 L C 2.435 179.011 176.870 -0.490 0.000 1.080 62 L CA 0.701 55.089 54.840 -0.753 0.000 0.768 62 L CB -0.399 41.074 42.059 -0.976 0.000 0.924 62 L HN 0.256 nan 8.230 nan 0.000 0.444 63 L N -0.284 120.670 121.223 -0.449 0.000 2.201 63 L HA -0.108 4.233 4.340 0.000 0.000 0.212 63 L C 2.077 178.861 176.870 -0.144 0.000 1.105 63 L CA 1.504 56.167 54.840 -0.294 0.000 0.775 63 L CB -0.794 41.013 42.059 -0.420 0.000 0.913 63 L HN 0.429 nan 8.230 nan 0.000 0.440 64 T N -2.893 111.573 114.554 -0.147 0.000 3.223 64 T HA 0.481 4.831 4.350 0.000 0.000 0.259 64 T C 0.664 175.342 174.700 -0.036 0.000 1.015 64 T CA -0.128 61.932 62.100 -0.067 0.000 0.908 64 T CB -0.020 68.809 68.868 -0.065 0.000 1.054 64 T HN 0.159 nan 8.240 nan 0.000 0.567 65 A N 2.406 125.224 122.820 -0.002 0.000 2.448 65 A HA 0.431 4.752 4.320 0.000 0.000 0.239 65 A C 0.539 178.149 177.584 0.042 0.000 1.080 65 A CA -0.371 51.702 52.037 0.061 0.000 0.779 65 A CB -0.256 18.875 19.000 0.219 0.000 1.026 65 A HN 0.779 nan 8.150 nan 0.000 0.499 66 D N 0.145 120.564 120.400 0.032 0.000 2.346 66 D HA 0.023 4.663 4.640 0.000 0.000 0.236 66 D C 0.091 176.401 176.300 0.016 0.000 1.259 66 D CA -0.008 54.003 54.000 0.019 0.000 0.898 66 D CB 0.352 41.160 40.800 0.014 0.000 1.178 66 D HN 0.426 nan 8.370 nan 0.000 0.457 67 D N -0.409 119.998 120.400 0.012 0.000 2.389 67 D HA -0.121 4.519 4.640 0.000 0.000 0.221 67 D C 1.627 177.929 176.300 0.004 0.000 0.974 67 D CA 0.514 54.520 54.000 0.010 0.000 0.923 67 D CB -0.064 40.742 40.800 0.009 0.000 0.892 67 D HN 0.420 nan 8.370 nan 0.000 0.518 68 R N 0.204 120.702 120.500 -0.004 0.000 2.148 68 R HA -0.084 4.256 4.340 0.000 0.000 0.227 68 R C 2.302 178.587 176.300 -0.025 0.000 1.103 68 R CA 0.773 56.865 56.100 -0.014 0.000 0.983 68 R CB -0.013 30.273 30.300 -0.022 0.000 0.874 68 R HN 0.215 nan 8.270 nan 0.000 0.451 69 V N -1.685 118.212 119.914 -0.028 0.000 3.129 69 V HA -0.036 4.084 4.120 0.000 0.000 0.259 69 V C 1.207 177.304 176.094 0.006 0.000 1.116 69 V CA 1.128 63.406 62.300 -0.037 0.000 1.127 69 V CB -0.375 31.421 31.823 -0.044 0.000 0.742 69 V HN 0.083 nan 8.190 nan 0.000 0.474 70 N N 2.489 121.197 118.700 0.013 0.000 2.037 70 N HA -0.113 4.627 4.740 0.000 0.000 0.196 70 N C -0.411 175.109 175.510 0.018 0.000 1.034 70 N CA 2.618 55.679 53.050 0.018 0.000 0.861 70 N CB -1.614 36.882 38.487 0.014 0.000 1.039 70 N HN 0.531 nan 8.380 nan 0.000 0.427 71 P HA 0.179 nan 4.420 nan 0.000 0.245 71 P C 0.286 177.604 177.300 0.030 0.000 1.212 71 P CA 0.638 63.748 63.100 0.017 0.000 0.774 71 P CB 0.075 31.783 31.700 0.014 0.000 0.999 72 C N -0.651 118.673 119.300 0.041 0.000 2.558 72 C HA 0.254 4.714 4.460 0.000 0.000 0.288 72 C C 1.144 176.209 174.990 0.124 0.000 1.338 72 C CA -0.089 58.983 59.018 0.091 0.000 1.760 72 C CB -0.249 27.528 27.740 0.062 0.000 2.159 72 C HN 0.084 nan 8.230 nan 0.000 0.518 73 I N 2.170 122.785 120.570 0.076 0.000 2.307 73 I HA 0.289 4.459 4.170 0.000 0.000 0.289 73 I C 1.278 177.394 176.117 -0.002 0.000 1.021 73 I CA 0.236 61.572 61.300 0.060 0.000 1.224 73 I CB 0.373 38.435 38.000 0.103 0.000 1.376 73 I HN 0.280 nan 8.210 nan 0.000 0.470 74 G N 4.629 113.385 108.800 -0.074 0.000 2.662 74 G HA2 0.362 4.322 3.960 0.000 0.000 0.212 74 G HA3 0.362 4.322 3.960 0.000 0.000 0.212 74 G C 0.589 175.447 174.900 -0.070 0.000 1.141 74 G CA 0.261 45.307 45.100 -0.089 0.000 0.797 74 G HN 0.732 nan 8.290 nan 0.000 0.531 75 G N -1.230 107.539 108.800 -0.052 0.000 2.720 75 G HA2 0.479 4.439 3.960 0.000 0.000 0.295 75 G HA3 0.479 4.439 3.960 0.000 0.000 0.295 75 G C -2.081 172.910 174.900 0.152 0.000 1.437 75 G CA -0.378 44.764 45.100 0.069 0.000 0.886 75 G HN 0.349 nan 8.290 nan 0.000 0.509 76 V N 1.945 121.996 119.914 0.228 0.000 2.482 76 V HA 0.416 4.536 4.120 0.000 0.000 0.295 76 V C -0.126 176.008 176.094 0.066 0.000 1.026 76 V CA -0.570 61.800 62.300 0.117 0.000 0.856 76 V CB 1.436 33.266 31.823 0.012 0.000 1.001 76 V HN 0.677 nan 8.190 nan 0.000 0.424 77 I N 5.922 126.532 120.570 0.066 0.000 2.371 77 I HA 0.438 4.608 4.170 0.000 0.000 0.290 77 I C -0.315 175.752 176.117 -0.082 0.000 1.028 77 I CA -0.082 61.183 61.300 -0.058 0.000 1.345 77 I CB 0.901 38.928 38.000 0.045 0.000 1.407 77 I HN 0.361 nan 8.210 nan 0.000 0.501 78 L N 5.323 126.459 121.223 -0.146 0.000 2.303 78 L HA 0.539 4.879 4.340 0.000 0.000 0.266 78 L C -0.477 176.378 176.870 -0.025 0.000 1.011 78 L CA -0.812 53.973 54.840 -0.092 0.000 0.818 78 L CB 1.958 43.928 42.059 -0.148 0.000 1.326 78 L HN 0.388 nan 8.230 nan 0.000 0.435 79 F N -0.403 119.492 119.950 -0.091 0.000 2.378 79 F HA 0.246 4.773 4.527 0.000 0.000 0.325 79 F C 1.437 177.234 175.800 -0.004 0.000 1.097 79 F CA -0.070 57.911 58.000 -0.030 0.000 1.079 79 F CB 0.849 39.860 39.000 0.019 0.000 1.240 79 F HN 0.532 nan 8.300 nan 0.000 0.519 80 H N 1.504 119.970 119.070 -1.006 0.000 2.265 80 H HA -0.222 4.334 4.556 0.000 0.000 0.293 80 H C 2.160 177.354 175.328 -0.223 0.000 1.089 80 H CA 2.665 58.365 56.048 -0.581 0.000 1.244 80 H CB -0.108 29.294 29.762 -0.600 0.000 1.355 80 H HN 0.822 nan 8.280 nan 0.000 0.485 81 E N -0.939 119.206 120.200 -0.091 0.000 2.070 81 E HA -0.212 4.138 4.350 0.000 0.000 0.197 81 E C 1.951 178.670 176.600 0.199 0.000 1.004 81 E CA 2.042 58.575 56.400 0.221 0.000 0.805 81 E CB -0.090 29.846 29.700 0.393 0.000 0.744 81 E HN 0.609 nan 8.360 nan 0.000 0.451 82 T N 1.469 116.136 114.554 0.188 0.000 2.833 82 T HA -0.155 4.195 4.350 0.000 0.000 0.269 82 T C 1.749 176.515 174.700 0.110 0.000 1.054 82 T CA 0.944 63.159 62.100 0.192 0.000 1.135 82 T CB -0.234 68.702 68.868 0.113 0.000 0.869 82 T HN 0.130 nan 8.240 nan 0.000 0.466 83 L N 0.280 121.423 121.223 -0.133 0.000 2.265 83 L HA -0.025 4.315 4.340 0.000 0.000 0.215 83 L C 0.983 177.538 176.870 -0.526 0.000 1.117 83 L CA 1.590 56.195 54.840 -0.391 0.000 0.782 83 L CB -0.510 41.131 42.059 -0.696 0.000 0.914 83 L HN 0.292 nan 8.230 nan 0.000 0.441 84 Y N -1.143 119.129 120.300 -0.046 0.000 2.607 84 Y HA 0.349 4.899 4.550 0.000 0.000 0.266 84 Y C 0.787 176.659 175.900 -0.046 0.000 1.178 84 Y CA -0.630 57.441 58.100 -0.047 0.000 1.226 84 Y CB -0.131 38.293 38.460 -0.059 0.000 1.144 84 Y HN 0.235 nan 8.280 nan 0.000 0.528 85 Q N 0.539 120.364 119.800 0.042 0.000 2.180 85 Q HA 0.505 4.845 4.340 0.000 0.000 0.241 85 Q C -0.547 175.110 176.000 -0.572 0.000 0.970 85 Q CA -0.823 54.901 55.803 -0.131 0.000 0.919 85 Q CB 1.823 30.586 28.738 0.041 0.000 1.222 85 Q HN 0.144 nan 8.270 nan 0.000 0.482 86 K N -0.112 119.878 120.400 -0.682 0.000 2.395 86 K HA 0.674 4.995 4.320 0.000 0.000 0.247 86 K C -1.035 175.072 176.600 -0.822 0.000 0.973 86 K CA -0.762 55.080 56.287 -0.742 0.000 0.828 86 K CB 1.882 34.193 32.500 -0.315 0.000 1.272 86 K HN 0.632 nan 8.250 nan 0.000 0.439 87 A N 0.738 123.220 122.820 -0.563 0.000 2.296 87 A HA 0.092 4.412 4.320 0.000 0.000 0.264 87 A C 0.455 177.981 177.584 -0.096 0.000 1.097 87 A CA -0.145 51.779 52.037 -0.189 0.000 0.811 87 A CB 0.043 19.045 19.000 0.004 0.000 1.072 87 A HN 0.841 nan 8.150 nan 0.000 0.495 88 D N 0.357 120.752 120.400 -0.007 0.000 2.133 88 D HA -0.198 4.442 4.640 0.000 0.000 0.195 88 D C 1.163 177.462 176.300 -0.002 0.000 0.997 88 D CA 2.122 56.131 54.000 0.016 0.000 0.840 88 D CB -0.418 40.415 40.800 0.055 0.000 0.947 88 D HN 0.788 nan 8.370 nan 0.000 0.452 89 D N -1.037 119.359 120.400 -0.006 0.000 2.378 89 D HA 0.080 4.720 4.640 0.000 0.000 0.227 89 D C 1.516 177.802 176.300 -0.023 0.000 1.012 89 D CA 1.021 55.017 54.000 -0.007 0.000 0.905 89 D CB -0.199 40.600 40.800 -0.000 0.000 0.895 89 D HN 0.271 nan 8.370 nan 0.000 0.532 90 G N -0.218 108.552 108.800 -0.049 0.000 2.176 90 G HA2 -0.312 3.648 3.960 0.000 0.000 0.232 90 G HA3 -0.312 3.648 3.960 0.000 0.000 0.232 90 G C 0.229 175.082 174.900 -0.078 0.000 0.986 90 G CA -0.199 44.864 45.100 -0.063 0.000 0.643 90 G HN 0.425 nan 8.290 nan 0.000 0.522 91 R N 1.195 121.651 120.500 -0.074 0.000 2.389 91 R HA 0.391 4.731 4.340 0.000 0.000 0.295 91 R C -2.421 173.807 176.300 -0.120 0.000 1.075 91 R CA -1.527 54.534 56.100 -0.065 0.000 1.005 91 R CB 0.477 30.762 30.300 -0.025 0.000 0.987 91 R HN 0.125 nan 8.270 nan 0.000 0.452 92 P HA -0.076 nan 4.420 nan 0.000 0.266 92 P C 0.150 177.423 177.300 -0.046 0.000 1.195 92 P CA 0.159 63.187 63.100 -0.120 0.000 0.768 92 P CB 0.352 32.018 31.700 -0.057 0.000 0.838 93 F N 4.357 124.267 119.950 -0.066 0.000 2.161 93 F HA -0.107 4.420 4.527 -0.000 0.000 0.300 93 F C -0.342 175.405 175.800 -0.088 0.000 1.089 93 F CA 1.554 59.505 58.000 -0.082 0.000 1.282 93 F CB -2.465 36.476 39.000 -0.098 0.000 1.010 93 F HN 0.428 nan 8.300 nan 0.000 0.485 94 P HA -0.207 nan 4.420 nan 0.000 0.220 94 P C 1.577 178.886 177.300 0.015 0.000 1.148 94 P CA 1.392 64.496 63.100 0.006 0.000 0.803 94 P CB -0.161 31.505 31.700 -0.058 0.000 0.782 95 Q N 0.130 119.944 119.800 0.023 0.000 2.123 95 Q HA -0.065 4.275 4.340 0.000 0.000 0.199 95 Q C 2.075 178.094 176.000 0.031 0.000 0.966 95 Q CA 1.105 56.919 55.803 0.018 0.000 0.845 95 Q CB -0.243 28.499 28.738 0.008 0.000 0.907 95 Q HN 0.007 nan 8.270 nan 0.000 0.439 96 V N 1.119 121.068 119.914 0.058 0.000 2.295 96 V HA -0.287 3.833 4.120 0.000 0.000 0.246 96 V C 2.291 178.407 176.094 0.037 0.000 1.049 96 V CA 1.631 63.968 62.300 0.062 0.000 1.024 96 V CB -0.469 31.428 31.823 0.124 0.000 0.648 96 V HN 0.387 nan 8.190 nan 0.000 0.447 97 I N -0.297 120.291 120.570 0.030 0.000 2.163 97 I HA -0.287 3.883 4.170 0.000 0.000 0.243 97 I C 2.554 178.682 176.117 0.020 0.000 1.085 97 I CA 1.783 63.090 61.300 0.011 0.000 1.347 97 I CB -0.437 37.561 38.000 -0.003 0.000 1.044 97 I HN 0.290 nan 8.210 nan 0.000 0.408 98 K N 0.706 121.119 120.400 0.020 0.000 2.057 98 K HA -0.129 4.191 4.320 0.000 0.000 0.206 98 K C 2.199 178.811 176.600 0.019 0.000 1.050 98 K CA 1.776 58.076 56.287 0.021 0.000 0.935 98 K CB -0.280 32.231 32.500 0.018 0.000 0.715 98 K HN 0.382 nan 8.250 nan 0.000 0.439 99 S N 1.339 117.050 115.700 0.019 0.000 2.469 99 S HA -0.114 4.357 4.470 0.000 0.000 0.238 99 S C 1.468 176.078 174.600 0.017 0.000 0.998 99 S CA 1.037 59.247 58.200 0.017 0.000 0.957 99 S CB -0.124 63.086 63.200 0.017 0.000 0.764 99 S HN 0.221 nan 8.310 nan 0.000 0.514 100 K N 0.574 120.985 120.400 0.019 0.000 2.410 100 K HA 0.335 4.655 4.320 0.000 0.000 0.200 100 K C 1.115 177.727 176.600 0.019 0.000 1.023 100 K CA 0.317 56.616 56.287 0.019 0.000 1.149 100 K CB 0.178 32.691 32.500 0.022 0.000 0.859 100 K HN 0.506 nan 8.250 nan 0.000 0.514 101 G N 0.887 109.698 108.800 0.018 0.000 2.176 101 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 101 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 101 G C 0.323 175.234 174.900 0.019 0.000 0.979 101 G CA -0.176 44.934 45.100 0.017 0.000 0.641 101 G HN 0.482 nan 8.290 nan 0.000 0.530 102 G N -1.025 107.790 108.800 0.026 0.000 2.437 102 G HA2 0.684 4.644 3.960 0.000 0.000 0.319 102 G HA3 0.684 4.644 3.960 0.000 0.000 0.319 102 G C -0.178 174.755 174.900 0.055 0.000 1.158 102 G CA -0.026 45.096 45.100 0.035 0.000 0.899 102 G HN 0.877 nan 8.290 nan 0.000 0.502 103 V N 0.507 120.475 119.914 0.090 0.000 2.539 103 V HA 0.327 4.447 4.120 0.000 0.000 0.292 103 V C 0.216 176.455 176.094 0.242 0.000 1.045 103 V CA -0.639 61.755 62.300 0.157 0.000 0.945 103 V CB 1.643 33.570 31.823 0.175 0.000 0.993 103 V HN 0.486 nan 8.190 nan 0.000 0.464 104 V N 3.485 123.475 119.914 0.127 0.000 2.465 104 V HA 0.691 4.811 4.120 0.000 0.000 0.279 104 V C 0.768 176.640 176.094 -0.370 0.000 1.045 104 V CA -0.013 62.260 62.300 -0.044 0.000 0.938 104 V CB 1.179 32.945 31.823 -0.095 0.000 0.986 104 V HN 1.010 nan 8.190 nan 0.000 0.467 105 G N 3.450 111.811 108.800 -0.732 0.000 2.473 105 G HA2 0.749 4.709 3.960 0.000 0.000 0.321 105 G HA3 0.749 4.709 3.960 0.000 0.000 0.321 105 G C -1.551 172.919 174.900 -0.716 0.000 1.200 105 G CA -0.558 43.646 45.100 -1.493 0.000 0.963 105 G HN 0.615 nan 8.290 nan 0.000 0.483 106 I N -0.162 120.041 120.570 -0.611 0.000 2.569 106 I HA 0.430 4.600 4.170 0.000 0.000 0.290 106 I C -0.222 175.734 176.117 -0.269 0.000 1.088 106 I CA -1.060 59.966 61.300 -0.457 0.000 1.047 106 I CB 2.103 39.684 38.000 -0.700 0.000 1.237 106 I HN 0.396 nan 8.210 nan 0.000 0.421 107 K N 6.261 126.562 120.400 -0.165 0.000 2.339 107 K HA 0.328 4.649 4.320 0.000 0.000 0.286 107 K C 0.294 176.885 176.600 -0.014 0.000 1.050 107 K CA 0.134 56.401 56.287 -0.033 0.000 0.956 107 K CB 0.864 33.398 32.500 0.057 0.000 0.990 107 K HN 0.631 nan 8.250 nan 0.000 0.475 108 V N 0.037 119.992 119.914 0.067 0.000 3.502 108 V HA 0.086 4.206 4.120 0.000 0.000 0.288 108 V C 0.205 176.342 176.094 0.071 0.000 1.461 108 V CA 0.028 62.426 62.300 0.163 0.000 1.029 108 V CB -0.413 31.612 31.823 0.335 0.000 0.843 108 V HN 0.824 nan 8.190 nan 0.000 0.438 109 D N 0.911 121.208 120.400 -0.171 0.000 2.358 109 D HA 0.219 4.860 4.640 0.000 0.000 0.244 109 D C 0.264 176.333 176.300 -0.385 0.000 1.163 109 D CA -0.288 53.309 54.000 -0.670 0.000 0.945 109 D CB 0.709 40.724 40.800 -1.309 0.000 1.152 109 D HN 0.240 nan 8.370 nan 0.000 0.451 110 K N 0.448 120.591 120.400 -0.428 0.000 2.726 110 K HA 0.438 4.758 4.320 0.000 0.000 0.209 110 K C 0.119 176.599 176.600 -0.199 0.000 1.082 110 K CA -0.304 55.857 56.287 -0.209 0.000 1.081 110 K CB 0.587 33.015 32.500 -0.121 0.000 0.830 110 K HN 0.744 nan 8.250 nan 0.000 0.470 111 G N 0.832 109.472 108.800 -0.266 0.000 2.746 111 G HA2 -0.235 3.725 3.960 0.000 0.000 0.685 111 G HA3 -0.235 3.725 3.960 0.000 0.000 0.685 111 G C -0.253 174.535 174.900 -0.186 0.000 1.350 111 G CA -0.546 44.438 45.100 -0.194 0.000 0.837 111 G HN 0.192 nan 8.290 nan 0.000 0.564 112 V N -1.740 118.100 119.914 -0.124 0.000 2.904 112 V HA 0.879 4.999 4.120 0.000 0.000 0.305 112 V C 0.988 177.051 176.094 -0.052 0.000 1.067 112 V CA 0.091 62.341 62.300 -0.083 0.000 1.044 112 V CB 1.214 33.004 31.823 -0.055 0.000 1.050 112 V HN 2.258 nan 8.190 nan 0.000 0.475 113 V N -0.552 119.344 119.914 -0.029 0.000 2.841 113 V HA 0.718 4.838 4.120 0.000 0.000 0.310 113 V C -2.746 173.347 176.094 -0.002 0.000 1.090 113 V CA -2.199 60.093 62.300 -0.014 0.000 0.930 113 V CB 1.794 33.613 31.823 -0.007 0.000 1.014 113 V HN 0.889 nan 8.190 nan 0.000 0.425 114 P HA 0.277 nan 4.420 nan 0.000 0.271 114 P C -0.753 176.554 177.300 0.012 0.000 1.216 114 P CA -0.026 63.078 63.100 0.006 0.000 0.776 114 P CB 1.133 32.836 31.700 0.005 0.000 0.881 115 L N 2.729 123.961 121.223 0.015 0.000 2.255 115 L HA 0.376 4.716 4.340 0.000 0.000 0.289 115 L C 1.012 177.892 176.870 0.017 0.000 1.046 115 L CA -0.815 54.036 54.840 0.018 0.000 0.816 115 L CB 0.877 42.949 42.059 0.021 0.000 1.197 115 L HN 0.435 nan 8.230 nan 0.000 0.427 116 A N 2.665 125.494 122.820 0.016 0.000 2.520 116 A HA 0.416 4.736 4.320 0.000 0.000 0.235 116 A C 1.315 178.908 177.584 0.016 0.000 1.065 116 A CA 0.695 52.741 52.037 0.015 0.000 0.764 116 A CB 0.026 19.034 19.000 0.014 0.000 1.002 116 A HN 1.137 nan 8.150 nan 0.000 0.502 117 G N 0.777 109.586 108.800 0.016 0.000 2.162 117 G HA2 -0.138 3.822 3.960 0.000 0.000 0.260 117 G HA3 -0.138 3.822 3.960 0.000 0.000 0.260 117 G C 0.482 175.394 174.900 0.021 0.000 0.976 117 G CA 1.377 46.487 45.100 0.016 0.000 0.655 117 G HN 2.275 nan 8.290 nan 0.000 0.533 118 T N -2.711 111.857 114.554 0.024 0.000 2.940 118 T HA 0.603 4.953 4.350 0.000 0.000 0.288 118 T C -0.021 174.700 174.700 0.035 0.000 1.045 118 T CA -0.195 61.924 62.100 0.030 0.000 1.018 118 T CB 1.907 70.792 68.868 0.028 0.000 1.151 118 T HN 0.254 nan 8.240 nan 0.000 0.529 119 N N 0.292 119.020 118.700 0.045 0.000 3.124 119 N HA 0.364 5.104 4.740 0.000 0.000 0.284 119 N C 1.220 176.747 175.510 0.028 0.000 1.209 119 N CA 0.720 53.796 53.050 0.043 0.000 1.149 119 N CB -1.028 37.496 38.487 0.063 0.000 1.434 119 N HN 1.211 nan 8.380 nan 0.000 0.529 120 G N 0.960 109.773 108.800 0.022 0.000 2.198 120 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 120 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 120 G C -0.138 174.771 174.900 0.015 0.000 1.025 120 G CA 0.168 45.277 45.100 0.016 0.000 0.769 120 G HN 0.580 nan 8.290 nan 0.000 0.507 121 E N -0.121 120.090 120.200 0.018 0.000 2.280 121 E HA 0.682 5.033 4.350 0.000 0.000 0.264 121 E C 0.709 177.318 176.600 0.015 0.000 1.064 121 E CA 0.118 56.529 56.400 0.017 0.000 0.900 121 E CB 1.185 30.898 29.700 0.022 0.000 1.123 121 E HN 0.474 nan 8.360 nan 0.000 0.418 122 T N -2.149 112.413 114.554 0.014 0.000 2.812 122 T HA 0.549 4.899 4.350 0.000 0.000 0.294 122 T C -0.307 174.406 174.700 0.021 0.000 1.159 122 T CA -0.768 61.340 62.100 0.013 0.000 1.008 122 T CB 1.930 70.800 68.868 0.003 0.000 1.289 122 T HN 0.388 nan 8.240 nan 0.000 0.514 123 T N -0.706 113.864 114.554 0.025 0.000 2.742 123 T HA 0.720 5.070 4.350 0.000 0.000 0.282 123 T C -1.189 173.534 174.700 0.038 0.000 1.025 123 T CA -0.429 61.700 62.100 0.049 0.000 1.020 123 T CB 1.681 70.587 68.868 0.062 0.000 1.317 123 T HN 0.877 nan 8.240 nan 0.000 0.538 124 T N 2.001 116.607 114.554 0.086 0.000 2.841 124 T HA 0.555 4.905 4.350 0.000 0.000 0.283 124 T C -0.681 174.049 174.700 0.049 0.000 1.000 124 T CA -0.722 61.369 62.100 -0.014 0.000 0.977 124 T CB 1.532 70.323 68.868 -0.128 0.000 0.979 124 T HN 0.708 nan 8.240 nan 0.000 0.446 125 Q N 0.844 120.579 119.800 -0.108 0.000 2.195 125 Q HA 0.759 5.100 4.340 0.000 0.000 0.250 125 Q C 0.498 176.393 176.000 -0.174 0.000 0.988 125 Q CA -0.950 54.840 55.803 -0.022 0.000 0.911 125 Q CB 1.430 30.158 28.738 -0.018 0.000 1.258 125 Q HN 0.859 nan 8.270 nan 0.000 0.475 126 G N -0.130 108.711 108.800 0.070 0.000 2.559 126 G HA2 -0.152 3.808 3.960 0.000 0.000 0.202 126 G HA3 -0.152 3.808 3.960 0.000 0.000 0.202 126 G C 0.395 175.514 174.900 0.364 0.000 0.992 126 G CA 0.010 45.166 45.100 0.093 0.000 0.764 126 G HN 0.499 nan 8.290 nan 0.000 0.525 127 L N 0.747 122.204 121.223 0.390 0.000 2.217 127 L HA 0.166 4.506 4.340 0.000 0.000 0.211 127 L C 0.491 177.462 176.870 0.169 0.000 1.107 127 L CA 0.351 55.359 54.840 0.280 0.000 0.783 127 L CB -0.292 41.883 42.059 0.194 0.000 0.919 127 L HN 0.066 nan 8.230 nan 0.000 0.442 128 D N 1.319 121.798 120.400 0.132 0.000 2.434 128 D HA 0.179 4.819 4.640 0.000 0.000 0.252 128 D C 1.268 177.613 176.300 0.076 0.000 1.185 128 D CA 1.152 55.203 54.000 0.085 0.000 0.886 128 D CB 0.814 41.651 40.800 0.063 0.000 1.148 128 D HN 0.294 nan 8.370 nan 0.000 0.483 129 G N 2.153 110.989 108.800 0.059 0.000 2.166 129 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 129 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 129 G C 1.029 175.963 174.900 0.058 0.000 0.986 129 G CA 0.543 45.669 45.100 0.043 0.000 0.683 129 G HN 0.515 nan 8.290 nan 0.000 0.527 130 L N 1.094 122.376 121.223 0.098 0.000 2.131 130 L HA 0.103 4.443 4.340 0.000 0.000 0.210 130 L C 2.689 179.618 176.870 0.098 0.000 1.092 130 L CA 3.036 57.957 54.840 0.136 0.000 0.759 130 L CB -0.748 41.432 42.059 0.202 0.000 0.903 130 L HN 0.375 nan 8.230 nan 0.000 0.435 131 S N -0.878 114.861 115.700 0.065 0.000 2.368 131 S HA -0.191 4.279 4.470 0.000 0.000 0.225 131 S C 1.843 176.456 174.600 0.023 0.000 1.030 131 S CA 1.466 59.691 58.200 0.043 0.000 0.999 131 S CB -0.176 63.042 63.200 0.030 0.000 0.844 131 S HN 0.588 nan 8.310 nan 0.000 0.459 132 E N 0.965 121.169 120.200 0.008 0.000 2.106 132 E HA 0.004 4.354 4.350 0.000 0.000 0.192 132 E C 2.343 178.905 176.600 -0.065 0.000 0.984 132 E CA 0.923 57.310 56.400 -0.021 0.000 0.806 132 E CB -0.162 29.523 29.700 -0.023 0.000 0.750 132 E HN 0.461 nan 8.360 nan 0.000 0.458 133 R N -0.381 120.077 120.500 -0.070 0.000 2.075 133 R HA -0.056 4.284 4.340 0.000 0.000 0.232 133 R C 2.321 178.498 176.300 -0.205 0.000 1.126 133 R CA 1.329 57.304 56.100 -0.209 0.000 0.963 133 R CB -0.582 29.667 30.300 -0.085 0.000 0.858 133 R HN 0.245 nan 8.270 nan 0.000 0.435 134 C N 0.090 119.411 119.300 0.035 0.000 2.440 134 C HA -0.021 4.439 4.460 0.000 0.000 0.278 134 C C 2.916 177.952 174.990 0.077 0.000 1.295 134 C CA 0.732 59.832 59.018 0.138 0.000 1.738 134 C CB -0.844 26.974 27.740 0.129 0.000 1.987 134 C HN 0.590 nan 8.230 nan 0.000 0.492 135 A N -0.129 122.703 122.820 0.019 0.000 1.930 135 A HA -0.229 4.091 4.320 0.000 0.000 0.217 135 A C 2.065 179.651 177.584 0.004 0.000 1.175 135 A CA 2.048 54.093 52.037 0.015 0.000 0.627 135 A CB -0.610 18.391 19.000 0.002 0.000 0.815 135 A HN 0.585 nan 8.150 nan 0.000 0.443 136 Q N -1.229 118.535 119.800 -0.059 0.000 2.079 136 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 136 Q C 1.683 177.693 176.000 0.017 0.000 0.974 136 Q CA 1.888 57.650 55.803 -0.068 0.000 0.840 136 Q CB -0.535 28.099 28.738 -0.173 0.000 0.898 136 Q HN 0.678 nan 8.270 nan 0.000 0.430 137 Y N 0.246 120.579 120.300 0.055 0.000 2.242 137 Y HA -0.091 4.459 4.550 0.001 0.000 0.291 137 Y C 2.160 178.051 175.900 -0.014 0.000 1.137 137 Y CA 1.372 59.479 58.100 0.011 0.000 1.181 137 Y CB -0.541 37.916 38.460 -0.005 0.000 0.989 137 Y HN 0.121 nan 8.280 nan 0.000 0.527 138 K N 1.142 121.637 120.400 0.158 0.000 2.026 138 K HA -0.202 4.118 4.320 0.000 0.000 0.208 138 K C 2.151 178.789 176.600 0.063 0.000 1.048 138 K CA 1.811 58.151 56.287 0.089 0.000 0.929 138 K CB -0.286 32.256 32.500 0.070 0.000 0.713 138 K HN 0.178 nan 8.250 nan 0.000 0.439 139 K N 0.061 120.498 120.400 0.061 0.000 2.103 139 K HA -0.148 4.173 4.320 0.000 0.000 0.207 139 K C 0.408 177.039 176.600 0.052 0.000 1.048 139 K CA 1.910 58.226 56.287 0.048 0.000 0.930 139 K CB -0.095 32.431 32.500 0.043 0.000 0.716 139 K HN 0.179 nan 8.250 nan 0.000 0.444 140 D N -0.825 119.619 120.400 0.073 0.000 2.323 140 D HA 0.087 4.727 4.640 0.000 0.000 0.239 140 D C 0.740 177.029 176.300 -0.020 0.000 1.129 140 D CA 0.883 54.914 54.000 0.053 0.000 0.865 140 D CB 0.696 41.566 40.800 0.117 0.000 0.913 140 D HN 0.554 nan 8.370 nan 0.000 0.517 141 G N -0.129 108.668 108.800 -0.005 0.000 2.184 141 G HA2 -0.132 3.828 3.960 0.000 0.000 0.206 141 G HA3 -0.132 3.828 3.960 0.000 0.000 0.206 141 G C 0.443 175.315 174.900 -0.047 0.000 0.995 141 G CA -0.054 45.028 45.100 -0.029 0.000 0.651 141 G HN 0.576 nan 8.290 nan 0.000 0.511 142 A N -0.041 122.751 122.820 -0.047 0.000 2.310 142 A HA 0.704 5.024 4.320 0.000 0.000 0.299 142 A C 0.612 178.185 177.584 -0.019 0.000 1.147 142 A CA 0.327 52.307 52.037 -0.094 0.000 0.818 142 A CB 0.734 19.639 19.000 -0.158 0.000 1.096 142 A HN 0.076 nan 8.150 nan 0.000 0.495 143 D N -0.102 120.297 120.400 -0.002 0.000 2.498 143 D HA 0.214 4.854 4.640 0.000 0.000 0.223 143 D C -0.461 175.964 176.300 0.208 0.000 1.125 143 D CA 0.840 54.905 54.000 0.107 0.000 0.835 143 D CB 0.494 41.381 40.800 0.146 0.000 1.086 143 D HN 0.531 nan 8.370 nan 0.000 0.510 144 F N 0.024 119.980 119.950 0.009 0.000 2.662 144 F HA 0.802 5.329 4.527 0.000 0.000 0.312 144 F C -1.387 174.436 175.800 0.039 0.000 1.113 144 F CA -1.522 56.489 58.000 0.019 0.000 0.951 144 F CB 1.153 40.155 39.000 0.004 0.000 1.344 144 F HN -0.184 nan 8.300 nan 0.000 0.462 145 A N 1.822 124.772 122.820 0.216 0.000 2.437 145 A HA 0.838 5.158 4.320 0.000 0.000 0.292 145 A C -1.519 176.254 177.584 0.316 0.000 1.173 145 A CA -0.910 51.221 52.037 0.157 0.000 0.785 145 A CB 1.967 21.139 19.000 0.286 0.000 1.351 145 A HN 0.826 nan 8.150 nan 0.000 0.431 146 K N 0.884 121.422 120.400 0.229 0.000 2.443 146 K HA 0.388 4.709 4.320 0.000 0.000 0.252 146 K C -2.306 174.365 176.600 0.118 0.000 0.933 146 K CA -0.318 56.090 56.287 0.201 0.000 0.792 146 K CB 1.739 34.310 32.500 0.117 0.000 1.185 146 K HN 0.802 nan 8.250 nan 0.000 0.425 147 W N 6.294 127.445 121.300 -0.249 0.000 3.132 147 W HA 0.374 5.033 4.660 -0.001 0.000 0.337 147 W C -1.619 174.732 176.519 -0.280 0.000 1.082 147 W CA -0.584 56.473 57.345 -0.479 0.000 1.242 147 W CB 1.219 29.857 29.460 -1.370 0.000 1.354 147 W HN 0.737 nan 8.180 nan 0.000 0.461 148 R N 5.210 125.630 120.500 -0.133 0.000 2.387 148 R HA 0.652 4.992 4.340 0.000 0.000 0.314 148 R C -1.266 175.018 176.300 -0.027 0.000 0.958 148 R CA -0.018 56.067 56.100 -0.025 0.000 0.846 148 R CB 1.005 31.274 30.300 -0.051 0.000 1.147 148 R HN 0.431 nan 8.270 nan 0.000 0.447 149 C N 4.005 123.356 119.300 0.085 0.000 2.411 149 C HA 0.623 5.083 4.460 0.000 0.000 0.330 149 C C -0.537 174.474 174.990 0.036 0.000 1.224 149 C CA -0.556 58.510 59.018 0.079 0.000 1.770 149 C CB 1.509 29.326 27.740 0.128 0.000 2.297 149 C HN 0.569 nan 8.230 nan 0.000 0.507 150 V N 4.658 124.585 119.914 0.021 0.000 2.487 150 V HA 0.590 4.710 4.120 0.000 0.000 0.298 150 V C -0.383 175.720 176.094 0.015 0.000 1.028 150 V CA -0.326 61.983 62.300 0.015 0.000 0.860 150 V CB 1.428 33.254 31.823 0.005 0.000 0.991 150 V HN 0.694 nan 8.190 nan 0.000 0.427 151 L N 3.812 125.043 121.223 0.012 0.000 2.354 151 L HA 0.722 5.062 4.340 0.000 0.000 0.264 151 L C -0.492 176.378 176.870 -0.000 0.000 1.008 151 L CA -0.726 54.118 54.840 0.006 0.000 0.819 151 L CB 2.469 44.529 42.059 0.003 0.000 1.339 151 L HN 0.552 nan 8.230 nan 0.000 0.420 152 K N 1.819 122.215 120.400 -0.006 0.000 2.427 152 K HA 0.586 4.906 4.320 0.000 0.000 0.252 152 K C -1.294 175.279 176.600 -0.045 0.000 0.931 152 K CA -0.587 55.690 56.287 -0.017 0.000 0.793 152 K CB 1.954 34.454 32.500 -0.001 0.000 1.211 152 K HN 0.488 nan 8.250 nan 0.000 0.426 153 I N 3.423 123.932 120.570 -0.101 0.000 2.352 153 I HA 0.341 4.511 4.170 0.000 0.000 0.290 153 I C 0.643 176.693 176.117 -0.112 0.000 1.036 153 I CA -0.030 61.164 61.300 -0.176 0.000 1.336 153 I CB 1.202 38.912 38.000 -0.483 0.000 1.407 153 I HN 0.796 nan 8.210 nan 0.000 0.497 154 G N 3.982 112.741 108.800 -0.069 0.000 2.911 154 G HA2 0.195 4.156 3.960 0.000 0.000 0.299 154 G HA3 0.195 4.156 3.960 0.000 0.000 0.299 154 G C 0.156 175.015 174.900 -0.067 0.000 1.283 154 G CA -0.329 44.740 45.100 -0.053 0.000 0.805 154 G HN 0.560 nan 8.290 nan 0.000 0.548 155 E N -1.026 119.087 120.200 -0.145 0.000 2.110 155 E HA -0.133 4.217 4.350 0.000 0.000 0.193 155 E C 0.546 177.032 176.600 -0.188 0.000 0.988 155 E CA 1.123 57.367 56.400 -0.260 0.000 0.804 155 E CB 0.050 29.445 29.700 -0.508 0.000 0.745 155 E HN 0.428 nan 8.360 nan 0.000 0.458 156 H N -0.893 118.182 119.070 0.008 0.000 2.750 156 H HA 0.206 4.762 4.556 0.000 0.000 0.252 156 H C -0.480 174.854 175.328 0.009 0.000 1.176 156 H CA 0.414 56.468 56.048 0.010 0.000 0.987 156 H CB 0.474 30.243 29.762 0.011 0.000 1.810 156 H HN 0.063 nan 8.280 nan 0.000 0.630 157 T N -1.959 112.645 114.554 0.084 0.000 2.906 157 T HA 0.524 4.874 4.350 0.000 0.000 0.295 157 T C -3.201 171.510 174.700 0.018 0.000 1.061 157 T CA -2.408 59.721 62.100 0.047 0.000 1.000 157 T CB 3.125 72.008 68.868 0.025 0.000 1.103 157 T HN -0.247 nan 8.240 nan 0.000 0.486 158 P HA 0.269 nan 4.420 nan 0.000 0.271 158 P C 0.029 177.350 177.300 0.035 0.000 1.216 158 P CA -0.291 62.821 63.100 0.020 0.000 0.771 158 P CB 0.559 32.263 31.700 0.007 0.000 0.864 159 S N 1.994 117.716 115.700 0.037 0.000 2.645 159 S HA 0.464 4.934 4.470 0.000 0.000 0.266 159 S C 1.479 176.094 174.600 0.026 0.000 1.258 159 S CA -0.040 58.183 58.200 0.038 0.000 0.990 159 S CB 0.708 63.930 63.200 0.037 0.000 0.967 159 S HN 0.421 nan 8.310 nan 0.000 0.556 160 A N 0.675 123.508 122.820 0.022 0.000 1.908 160 A HA -0.069 4.251 4.320 0.000 0.000 0.218 160 A C 2.057 179.649 177.584 0.014 0.000 1.181 160 A CA 1.753 53.800 52.037 0.016 0.000 0.627 160 A CB -1.138 17.871 19.000 0.015 0.000 0.818 160 A HN 0.968 nan 8.150 nan 0.000 0.445 161 L N -0.281 120.951 121.223 0.016 0.000 2.017 161 L HA -0.054 4.286 4.340 0.000 0.000 0.208 161 L C 2.649 179.530 176.870 0.017 0.000 1.073 161 L CA 2.291 57.141 54.840 0.016 0.000 0.745 161 L CB -0.862 41.207 42.059 0.017 0.000 0.894 161 L HN 0.339 nan 8.230 nan 0.000 0.432 162 A N -0.132 122.699 122.820 0.019 0.000 1.883 162 A HA -0.199 4.121 4.320 0.000 0.000 0.217 162 A C 2.287 179.880 177.584 0.014 0.000 1.186 162 A CA 2.236 54.284 52.037 0.019 0.000 0.624 162 A CB -0.926 18.086 19.000 0.020 0.000 0.822 162 A HN 0.530 nan 8.150 nan 0.000 0.444 163 I N -1.005 119.570 120.570 0.009 0.000 2.179 163 I HA -0.271 3.899 4.170 0.000 0.000 0.242 163 I C 2.784 178.900 176.117 -0.002 0.000 1.088 163 I CA 1.649 62.949 61.300 0.000 0.000 1.357 163 I CB -0.327 37.671 38.000 -0.004 0.000 1.051 163 I HN 0.399 nan 8.210 nan 0.000 0.409 164 M N 0.838 120.440 119.600 0.003 0.000 2.086 164 M HA -0.243 4.237 4.480 0.000 0.000 0.261 164 M C 2.242 178.545 176.300 0.006 0.000 1.067 164 M CA 2.140 57.442 55.300 0.004 0.000 1.116 164 M CB -0.655 31.951 32.600 0.010 0.000 1.348 164 M HN 0.170 nan 8.290 nan 0.000 0.407 165 E N 0.710 120.918 120.200 0.013 0.000 2.072 165 E HA -0.161 4.189 4.350 0.000 0.000 0.191 165 E C 1.634 178.245 176.600 0.019 0.000 0.985 165 E CA 1.837 58.249 56.400 0.020 0.000 0.801 165 E CB -0.516 29.201 29.700 0.029 0.000 0.750 165 E HN 0.539 nan 8.360 nan 0.000 0.452 166 N N 0.094 118.806 118.700 0.020 0.000 2.188 166 N HA -0.122 4.618 4.740 0.000 0.000 0.184 166 N C 1.654 177.156 175.510 -0.014 0.000 1.018 166 N CA 1.399 54.466 53.050 0.028 0.000 0.858 166 N CB -0.251 38.255 38.487 0.030 0.000 0.989 166 N HN 0.328 nan 8.380 nan 0.000 0.426 167 A N 1.147 123.946 122.820 -0.036 0.000 1.930 167 A HA -0.152 4.169 4.320 0.000 0.000 0.217 167 A C 2.118 179.632 177.584 -0.116 0.000 1.175 167 A CA 1.532 53.522 52.037 -0.079 0.000 0.627 167 A CB -0.666 18.295 19.000 -0.064 0.000 0.815 167 A HN 0.315 nan 8.150 nan 0.000 0.443 168 N N -0.471 118.181 118.700 -0.080 0.000 2.106 168 N HA -0.119 4.621 4.740 0.000 0.000 0.188 168 N C 1.575 176.963 175.510 -0.204 0.000 1.029 168 N CA 1.493 54.477 53.050 -0.112 0.000 0.848 168 N CB -0.273 38.213 38.487 -0.003 0.000 1.007 168 N HN 0.136 nan 8.380 nan 0.000 0.423 169 V N 0.510 120.355 119.914 -0.114 0.000 2.407 169 V HA -0.123 3.997 4.120 0.000 0.000 0.248 169 V C 2.036 177.932 176.094 -0.331 0.000 1.055 169 V CA 1.348 63.567 62.300 -0.134 0.000 1.049 169 V CB -0.397 31.460 31.823 0.057 0.000 0.662 169 V HN 0.364 nan 8.190 nan 0.000 0.455 170 L N -0.017 121.035 121.223 -0.284 0.000 2.083 170 L HA -0.136 4.204 4.340 0.000 0.000 0.209 170 L C 2.729 179.418 176.870 -0.302 0.000 1.083 170 L CA 1.657 56.303 54.840 -0.322 0.000 0.752 170 L CB -0.759 41.193 42.059 -0.179 0.000 0.899 170 L HN 0.440 nan 8.230 nan 0.000 0.433 171 A N -0.514 122.075 122.820 -0.386 0.000 1.930 171 A HA -0.159 4.161 4.320 0.000 0.000 0.217 171 A C 2.357 179.627 177.584 -0.524 0.000 1.175 171 A CA 1.099 52.833 52.037 -0.504 0.000 0.627 171 A CB -0.324 18.209 19.000 -0.779 0.000 0.815 171 A HN 0.227 nan 8.150 nan 0.000 0.443 172 R N -1.365 118.833 120.500 -0.504 0.000 2.075 172 R HA -0.133 4.207 4.340 0.000 0.000 0.232 172 R C 2.091 178.242 176.300 -0.248 0.000 1.126 172 R CA 1.741 57.668 56.100 -0.288 0.000 0.963 172 R CB -1.102 29.087 30.300 -0.184 0.000 0.858 172 R HN 0.795 nan 8.270 nan 0.000 0.435 173 Y N 1.004 120.987 120.300 -0.528 0.000 2.181 173 Y HA -0.124 4.426 4.550 -0.000 0.000 0.288 173 Y C 2.114 177.830 175.900 -0.307 0.000 1.146 173 Y CA 1.282 59.039 58.100 -0.572 0.000 1.164 173 Y CB -0.489 37.228 38.460 -1.238 0.000 0.982 173 Y HN 0.021 nan 8.280 nan 0.000 0.515 174 A N -0.351 122.039 122.820 -0.717 0.000 1.898 174 A HA -0.170 4.150 4.320 0.000 0.000 0.216 174 A C 2.531 179.912 177.584 -0.338 0.000 1.181 174 A CA 1.850 53.500 52.037 -0.646 0.000 0.620 174 A CB -1.452 17.314 19.000 -0.390 0.000 0.819 174 A HN 0.556 nan 8.150 nan 0.000 0.442 175 S N -0.290 115.277 115.700 -0.220 0.000 2.356 175 S HA -0.131 4.339 4.470 0.000 0.000 0.223 175 S C 1.910 176.465 174.600 -0.076 0.000 1.032 175 S CA 1.537 59.684 58.200 -0.088 0.000 1.005 175 S CB -0.517 62.674 63.200 -0.016 0.000 0.867 175 S HN 0.487 nan 8.310 nan 0.000 0.449 176 I N 0.853 121.367 120.570 -0.094 0.000 2.315 176 I HA -0.187 3.983 4.170 0.000 0.000 0.248 176 I C 2.567 178.656 176.117 -0.047 0.000 1.117 176 I CA 0.758 62.032 61.300 -0.043 0.000 1.404 176 I CB -0.565 37.430 38.000 -0.008 0.000 1.071 176 I HN 0.423 nan 8.210 nan 0.000 0.419 177 C N 0.465 119.691 119.300 -0.123 0.000 2.436 177 C HA -0.181 4.279 4.460 0.000 0.000 0.277 177 C C 2.852 177.814 174.990 -0.046 0.000 1.241 177 C CA 0.895 59.859 59.018 -0.091 0.000 1.721 177 C CB -1.092 26.514 27.740 -0.223 0.000 2.043 177 C HN 0.513 nan 8.230 nan 0.000 0.472 178 Q N -0.131 119.632 119.800 -0.063 0.000 2.234 178 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 178 Q C 2.220 178.219 176.000 -0.002 0.000 0.980 178 Q CA 1.074 56.870 55.803 -0.011 0.000 0.869 178 Q CB -0.256 28.487 28.738 0.009 0.000 0.912 178 Q HN 0.676 nan 8.270 nan 0.000 0.436 179 Q N 0.081 119.877 119.800 -0.006 0.000 2.369 179 Q HA -0.022 4.318 4.340 0.000 0.000 0.206 179 Q C 0.797 176.801 176.000 0.007 0.000 0.963 179 Q CA 0.771 56.575 55.803 0.001 0.000 0.894 179 Q CB 0.155 28.896 28.738 0.004 0.000 0.965 179 Q HN 0.426 nan 8.270 nan 0.000 0.475 180 N N -0.801 117.907 118.700 0.013 0.000 2.234 180 N HA 0.106 4.846 4.740 0.000 0.000 0.227 180 N C 0.396 175.925 175.510 0.032 0.000 1.151 180 N CA 0.625 53.690 53.050 0.024 0.000 0.865 180 N CB 1.434 39.943 38.487 0.036 0.000 1.066 180 N HN 0.252 nan 8.380 nan 0.000 0.515 181 G N 1.474 110.291 108.800 0.028 0.000 2.147 181 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 181 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 181 G C -0.037 174.897 174.900 0.056 0.000 1.005 181 G CA -0.082 45.041 45.100 0.038 0.000 0.713 181 G HN 0.335 nan 8.290 nan 0.000 0.515 182 I N 0.772 121.375 120.570 0.055 0.000 2.362 182 I HA 0.330 4.500 4.170 0.000 0.000 0.289 182 I C 0.642 176.801 176.117 0.069 0.000 0.994 182 I CA -1.129 60.217 61.300 0.077 0.000 1.158 182 I CB 1.942 39.992 38.000 0.083 0.000 1.315 182 I HN -0.135 nan 8.210 nan 0.000 0.451 183 V N 9.346 129.330 119.914 0.116 0.000 2.446 183 V HA 0.139 4.259 4.120 0.000 0.000 0.276 183 V C -1.866 174.291 176.094 0.104 0.000 1.030 183 V CA -1.076 61.280 62.300 0.094 0.000 1.033 183 V CB 0.465 32.344 31.823 0.093 0.000 0.993 183 V HN 0.562 nan 8.190 nan 0.000 0.477 184 P HA 0.391 nan 4.420 nan 0.000 0.290 184 P C -0.713 176.630 177.300 0.072 0.000 1.276 184 P CA -0.379 62.690 63.100 -0.052 0.000 0.808 184 P CB 1.443 32.852 31.700 -0.484 0.000 0.966 185 I N 3.458 124.180 120.570 0.253 0.000 2.306 185 I HA 0.156 4.326 4.170 0.000 0.000 0.288 185 I C 0.272 176.530 176.117 0.235 0.000 1.036 185 I CA -1.045 60.360 61.300 0.175 0.000 1.221 185 I CB 1.529 39.636 38.000 0.179 0.000 1.385 185 I HN 0.009 nan 8.210 nan 0.000 0.472 186 V N 6.539 126.524 119.914 0.117 0.000 2.439 186 V HA 0.061 4.181 4.120 0.000 0.000 0.271 186 V C 0.510 176.628 176.094 0.040 0.000 1.040 186 V CA -0.082 62.270 62.300 0.087 0.000 1.002 186 V CB 0.705 32.490 31.823 -0.063 0.000 1.000 186 V HN 0.725 nan 8.190 nan 0.000 0.477 187 E N 8.184 128.428 120.200 0.073 0.000 2.489 187 E HA 0.336 4.686 4.350 0.000 0.000 0.232 187 E C -2.563 174.066 176.600 0.049 0.000 0.990 187 E CA -1.864 54.569 56.400 0.055 0.000 0.768 187 E CB 1.575 31.322 29.700 0.079 0.000 1.270 187 E HN 0.483 nan 8.360 nan 0.000 0.423 188 P HA 0.169 nan 4.420 nan 0.000 0.219 188 P C -0.818 176.495 177.300 0.021 0.000 1.847 188 P CA -0.331 62.776 63.100 0.013 0.000 1.110 188 P CB 0.222 31.909 31.700 -0.023 0.000 1.839 189 E N 3.565 123.786 120.200 0.034 0.000 2.257 189 E HA 0.195 4.545 4.350 0.000 0.000 0.278 189 E C -0.653 175.964 176.600 0.028 0.000 1.049 189 E CA -0.478 55.946 56.400 0.039 0.000 0.876 189 E CB 0.371 30.099 29.700 0.046 0.000 1.035 189 E HN 0.362 nan 8.360 nan 0.000 0.419 190 I N 6.420 127.007 120.570 0.027 0.000 2.307 190 I HA 0.146 4.316 4.170 0.000 0.000 0.289 190 I C 0.094 176.222 176.117 0.018 0.000 1.021 190 I CA -0.674 60.633 61.300 0.013 0.000 1.224 190 I CB 0.809 38.810 38.000 0.003 0.000 1.376 190 I HN 0.494 nan 8.210 nan 0.000 0.470 191 L N 8.684 129.917 121.223 0.016 0.000 2.514 191 L HA 0.090 4.430 4.340 0.000 0.000 0.280 191 L C -1.045 175.841 176.870 0.025 0.000 1.223 191 L CA -0.891 53.965 54.840 0.027 0.000 0.864 191 L CB 0.210 42.290 42.059 0.035 0.000 1.118 191 L HN 0.474 nan 8.230 nan 0.000 0.494 192 P HA 0.022 nan 4.420 nan 0.000 0.249 192 P C -0.353 176.862 177.300 -0.142 0.000 1.229 192 P CA -0.048 62.962 63.100 -0.151 0.000 0.788 192 P CB 0.088 31.517 31.700 -0.452 0.000 1.072 193 D N 0.752 121.181 120.400 0.048 0.000 2.455 193 D HA 0.412 5.052 4.640 0.000 0.000 0.241 193 D C 1.170 177.587 176.300 0.196 0.000 1.138 193 D CA 1.452 55.531 54.000 0.133 0.000 0.877 193 D CB 0.136 41.012 40.800 0.126 0.000 1.187 193 D HN 0.217 nan 8.370 nan 0.000 0.451 194 G N 1.736 110.617 108.800 0.135 0.000 2.355 194 G HA2 0.048 4.008 3.960 0.000 0.000 0.619 194 G HA3 0.048 4.008 3.960 0.000 0.000 0.619 194 G C -0.769 174.130 174.900 -0.001 0.000 1.337 194 G CA -0.396 44.798 45.100 0.156 0.000 0.993 194 G HN 0.537 nan 8.290 nan 0.000 0.599 195 D N -0.698 119.724 120.400 0.036 0.000 2.463 195 D HA 0.082 4.722 4.640 0.000 0.000 0.224 195 D C 0.831 177.103 176.300 -0.046 0.000 1.174 195 D CA 0.017 53.995 54.000 -0.036 0.000 0.829 195 D CB -0.627 40.180 40.800 0.012 0.000 0.993 195 D HN 0.793 nan 8.370 nan 0.000 0.497 196 H N 0.214 119.291 119.070 0.012 0.000 2.679 196 H HA 0.322 4.878 4.556 0.000 0.000 0.369 196 H C -0.107 175.234 175.328 0.022 0.000 1.178 196 H CA -0.203 55.852 56.048 0.012 0.000 1.419 196 H CB 0.564 30.327 29.762 0.001 0.000 1.458 196 H HN 0.041 nan 8.280 nan 0.000 0.605 197 D N 0.704 121.162 120.400 0.097 0.000 2.529 197 D HA 0.031 4.671 4.640 0.000 0.000 0.273 197 D C 1.381 177.671 176.300 -0.017 0.000 1.197 197 D CA -0.899 53.139 54.000 0.063 0.000 1.070 197 D CB 0.818 41.715 40.800 0.161 0.000 1.134 197 D HN 0.403 nan 8.370 nan 0.000 0.590 198 L N -0.126 120.950 121.223 -0.245 0.000 2.012 198 L HA -0.127 4.213 4.340 0.000 0.000 0.210 198 L C 2.021 178.847 176.870 -0.074 0.000 1.073 198 L CA 1.949 56.586 54.840 -0.339 0.000 0.748 198 L CB -0.691 40.897 42.059 -0.784 0.000 0.891 198 L HN 0.417 nan 8.230 nan 0.000 0.431 199 K N -0.959 119.432 120.400 -0.014 0.000 2.063 199 K HA -0.243 4.077 4.320 0.000 0.000 0.208 199 K C 2.298 178.949 176.600 0.086 0.000 1.048 199 K CA 1.768 58.080 56.287 0.042 0.000 0.928 199 K CB -0.261 32.254 32.500 0.025 0.000 0.713 199 K HN 0.280 nan 8.250 nan 0.000 0.442 200 R N 0.802 121.352 120.500 0.084 0.000 2.075 200 R HA -0.145 4.195 4.340 0.000 0.000 0.232 200 R C 2.519 178.896 176.300 0.128 0.000 1.126 200 R CA 1.632 57.794 56.100 0.103 0.000 0.963 200 R CB -0.604 29.754 30.300 0.096 0.000 0.858 200 R HN 0.319 nan 8.270 nan 0.000 0.435 201 C N 0.583 119.962 119.300 0.130 0.000 2.429 201 C HA -0.095 4.365 4.460 0.000 0.000 0.277 201 C C 2.735 177.775 174.990 0.083 0.000 1.262 201 C CA 1.339 60.413 59.018 0.093 0.000 1.733 201 C CB -0.865 26.945 27.740 0.117 0.000 2.010 201 C HN 0.644 nan 8.230 nan 0.000 0.483 202 Q N -1.473 118.386 119.800 0.097 0.000 2.084 202 Q HA -0.247 4.094 4.340 0.000 0.000 0.202 202 Q C 2.072 178.147 176.000 0.125 0.000 0.978 202 Q CA 2.216 58.082 55.803 0.105 0.000 0.844 202 Q CB -0.473 28.343 28.738 0.131 0.000 0.898 202 Q HN 0.875 nan 8.270 nan 0.000 0.426 203 Y N 0.258 120.578 120.300 0.032 0.000 2.097 203 Y HA -0.260 4.290 4.550 0.000 0.000 0.282 203 Y C 2.045 177.956 175.900 0.018 0.000 1.152 203 Y CA 1.790 59.907 58.100 0.028 0.000 1.136 203 Y CB -0.408 38.065 38.460 0.022 0.000 0.975 203 Y HN -0.065 nan 8.280 nan 0.000 0.498 204 V N -0.530 119.442 119.914 0.098 0.000 2.343 204 V HA -0.334 3.786 4.120 0.000 0.000 0.247 204 V C 2.246 178.309 176.094 -0.052 0.000 1.051 204 V CA 2.424 64.720 62.300 -0.007 0.000 1.036 204 V CB -1.206 30.630 31.823 0.022 0.000 0.654 204 V HN 0.489 nan 8.190 nan 0.000 0.451 205 T N -0.540 114.006 114.554 -0.014 0.000 2.788 205 T HA -0.201 4.149 4.350 0.000 0.000 0.268 205 T C 1.814 176.498 174.700 -0.026 0.000 1.044 205 T CA 1.621 63.717 62.100 -0.006 0.000 1.139 205 T CB -0.208 68.675 68.868 0.024 0.000 0.867 205 T HN 0.592 nan 8.240 nan 0.000 0.454 206 E N 0.541 120.708 120.200 -0.054 0.000 2.072 206 E HA -0.103 4.247 4.350 0.000 0.000 0.191 206 E C 2.365 178.903 176.600 -0.104 0.000 0.985 206 E CA 0.747 57.106 56.400 -0.067 0.000 0.801 206 E CB 0.067 29.717 29.700 -0.082 0.000 0.750 206 E HN 0.200 nan 8.360 nan 0.000 0.452 207 K N 0.413 120.697 120.400 -0.193 0.000 2.148 207 K HA -0.059 4.261 4.320 0.000 0.000 0.204 207 K C 2.151 178.701 176.600 -0.082 0.000 1.050 207 K CA 0.576 56.759 56.287 -0.173 0.000 0.942 207 K CB -0.371 31.974 32.500 -0.258 0.000 0.724 207 K HN 0.065 nan 8.250 nan 0.000 0.446 208 V N 1.777 121.653 119.914 -0.063 0.000 2.323 208 V HA -0.163 3.958 4.120 0.000 0.000 0.244 208 V C 2.390 178.473 176.094 -0.019 0.000 1.041 208 V CA 1.277 63.556 62.300 -0.035 0.000 1.025 208 V CB -0.411 31.396 31.823 -0.027 0.000 0.656 208 V HN 0.169 nan 8.190 nan 0.000 0.451 209 L N 0.082 121.309 121.223 0.007 0.000 2.191 209 L HA -0.134 4.206 4.340 0.000 0.000 0.212 209 L C 2.672 179.620 176.870 0.131 0.000 1.103 209 L CA 1.325 56.209 54.840 0.073 0.000 0.769 209 L CB -0.766 41.354 42.059 0.102 0.000 0.908 209 L HN 0.377 nan 8.230 nan 0.000 0.438 210 A N 0.179 123.038 122.820 0.064 0.000 1.898 210 A HA -0.110 4.210 4.320 0.000 0.000 0.216 210 A C 2.548 180.164 177.584 0.054 0.000 1.181 210 A CA 1.577 53.655 52.037 0.069 0.000 0.620 210 A CB -0.562 18.448 19.000 0.016 0.000 0.819 210 A HN 0.374 nan 8.150 nan 0.000 0.442 211 A N -0.604 122.222 122.820 0.010 0.000 1.930 211 A HA 0.055 4.375 4.320 0.000 0.000 0.217 211 A C 2.216 179.778 177.584 -0.036 0.000 1.175 211 A CA 1.629 53.662 52.037 -0.008 0.000 0.627 211 A CB -0.842 18.146 19.000 -0.019 0.000 0.815 211 A HN 0.340 nan 8.150 nan 0.000 0.443 212 V N -1.447 118.420 119.914 -0.079 0.000 2.261 212 V HA -0.282 3.838 4.120 0.000 0.000 0.246 212 V C 2.353 178.266 176.094 -0.302 0.000 1.047 212 V CA 2.041 64.211 62.300 -0.215 0.000 1.015 212 V CB -1.005 30.627 31.823 -0.318 0.000 0.642 212 V HN 0.668 nan 8.190 nan 0.000 0.446 213 Y N 0.200 120.480 120.300 -0.033 0.000 2.439 213 Y HA -0.129 4.421 4.550 0.001 0.000 0.292 213 Y C 2.376 178.270 175.900 -0.011 0.000 1.130 213 Y CA 1.543 59.628 58.100 -0.026 0.000 1.254 213 Y CB -0.296 38.149 38.460 -0.025 0.000 1.000 213 Y HN 0.175 nan 8.280 nan 0.000 0.554 214 K N 0.742 121.193 120.400 0.085 0.000 2.103 214 K HA -0.030 4.290 4.320 0.000 0.000 0.204 214 K C 2.092 178.712 176.600 0.034 0.000 1.052 214 K CA 1.273 57.595 56.287 0.058 0.000 0.945 214 K CB -0.491 32.033 32.500 0.040 0.000 0.722 214 K HN 0.138 nan 8.250 nan 0.000 0.443 215 A N 0.721 123.544 122.820 0.005 0.000 1.898 215 A HA -0.033 4.287 4.320 0.000 0.000 0.216 215 A C 2.178 179.785 177.584 0.038 0.000 1.181 215 A CA 1.366 53.418 52.037 0.026 0.000 0.620 215 A CB -0.641 18.331 19.000 -0.046 0.000 0.819 215 A HN 0.302 nan 8.150 nan 0.000 0.442 216 L N -0.512 120.682 121.223 -0.048 0.000 2.083 216 L HA -0.162 4.178 4.340 0.000 0.000 0.209 216 L C 2.914 179.807 176.870 0.038 0.000 1.083 216 L CA 1.495 56.312 54.840 -0.039 0.000 0.752 216 L CB -0.470 41.538 42.059 -0.086 0.000 0.899 216 L HN 0.530 nan 8.230 nan 0.000 0.433 217 S N -0.114 115.618 115.700 0.054 0.000 2.355 217 S HA -0.197 4.273 4.470 0.000 0.000 0.222 217 S C 1.614 176.203 174.600 -0.018 0.000 1.031 217 S CA 1.591 59.825 58.200 0.057 0.000 0.993 217 S CB -0.180 63.061 63.200 0.068 0.000 0.859 217 S HN 0.390 nan 8.310 nan 0.000 0.453 218 D N 0.520 120.893 120.400 -0.045 0.000 2.178 218 D HA -0.066 4.574 4.640 0.000 0.000 0.201 218 D C 1.315 177.318 176.300 -0.495 0.000 0.980 218 D CA 1.082 54.968 54.000 -0.189 0.000 0.842 218 D CB -0.454 40.279 40.800 -0.112 0.000 0.948 218 D HN 0.620 nan 8.370 nan 0.000 0.472 219 H N -0.043 118.827 119.070 -0.334 0.000 2.524 219 H HA 0.041 4.597 4.556 -0.000 0.000 0.280 219 H C -0.018 175.150 175.328 -0.265 0.000 1.018 219 H CA 0.144 55.989 56.048 -0.339 0.000 1.165 219 H CB 0.095 29.759 29.762 -0.163 0.000 1.411 219 H HN 0.283 nan 8.280 nan 0.000 0.569 220 H N -0.612 118.514 119.070 0.094 0.000 2.770 220 H HA -0.152 4.404 4.556 -0.000 0.000 0.309 220 H C 0.198 175.582 175.328 0.093 0.000 1.206 220 H CA 0.323 56.420 56.048 0.081 0.000 1.147 220 H CB -2.153 27.646 29.762 0.062 0.000 1.422 220 H HN 0.296 nan 8.280 nan 0.000 0.420 221 I N 0.742 121.402 120.570 0.151 0.000 2.496 221 I HA -0.043 4.127 4.170 0.000 0.000 0.285 221 I C 1.161 177.380 176.117 0.171 0.000 1.080 221 I CA -0.444 60.928 61.300 0.120 0.000 1.404 221 I CB 0.003 38.023 38.000 0.033 0.000 1.403 221 I HN 0.144 nan 8.210 nan 0.000 0.539 222 Y N 6.769 127.091 120.300 0.037 0.000 2.616 222 Y HA 0.191 4.741 4.550 0.000 0.000 0.350 222 Y C 0.974 176.896 175.900 0.035 0.000 1.119 222 Y CA -0.112 58.011 58.100 0.039 0.000 1.467 222 Y CB 0.281 38.758 38.460 0.028 0.000 1.287 222 Y HN 0.508 nan 8.280 nan 0.000 0.504 223 L N 2.866 123.987 121.223 -0.170 0.000 2.081 223 L HA -0.256 4.084 4.340 0.000 0.000 0.212 223 L C 1.662 178.336 176.870 -0.327 0.000 1.080 223 L CA 1.656 56.394 54.840 -0.169 0.000 0.754 223 L CB -0.210 41.814 42.059 -0.058 0.000 0.893 223 L HN 0.506 nan 8.230 nan 0.000 0.433 224 E N 0.156 119.958 120.200 -0.663 0.000 2.265 224 E HA -0.116 4.234 4.350 0.000 0.000 0.196 224 E C 1.710 178.089 176.600 -0.370 0.000 0.996 224 E CA 1.019 57.108 56.400 -0.519 0.000 0.832 224 E CB -0.242 29.124 29.700 -0.556 0.000 0.756 224 E HN 0.438 nan 8.360 nan 0.000 0.491 225 G N 0.595 109.146 108.800 -0.416 0.000 3.591 225 G HA2 0.160 4.120 3.960 0.000 0.000 0.282 225 G HA3 0.160 4.120 3.960 0.000 0.000 0.282 225 G C -0.068 174.823 174.900 -0.016 0.000 1.238 225 G CA 0.290 45.396 45.100 0.011 0.000 0.993 225 G HN 0.220 nan 8.290 nan 0.000 0.542 226 T N -2.491 112.009 114.554 -0.089 0.000 2.841 226 T HA 0.767 5.117 4.350 0.000 0.000 0.296 226 T C -0.912 173.726 174.700 -0.103 0.000 1.166 226 T CA -0.838 61.218 62.100 -0.072 0.000 1.007 226 T CB 2.206 71.040 68.868 -0.057 0.000 1.253 226 T HN -0.030 nan 8.240 nan 0.000 0.511 227 L N 0.468 121.634 121.223 -0.095 0.000 2.376 227 L HA 0.755 5.095 4.340 0.000 0.000 0.258 227 L C -1.499 175.308 176.870 -0.106 0.000 1.013 227 L CA -1.315 53.443 54.840 -0.137 0.000 0.822 227 L CB 2.302 44.250 42.059 -0.185 0.000 1.388 227 L HN 0.668 nan 8.230 nan 0.000 0.413 228 L N 1.974 123.103 121.223 -0.156 0.000 2.341 228 L HA 0.477 4.818 4.340 0.000 0.000 0.278 228 L C -0.570 176.186 176.870 -0.190 0.000 1.005 228 L CA -0.124 54.631 54.840 -0.141 0.000 0.818 228 L CB 1.438 43.411 42.059 -0.144 0.000 1.259 228 L HN 0.534 nan 8.230 nan 0.000 0.418 229 K N 6.970 127.302 120.400 -0.113 0.000 2.562 229 K HA 0.517 4.837 4.320 0.000 0.000 0.206 229 K C -2.735 173.842 176.600 -0.037 0.000 1.033 229 K CA -1.538 54.696 56.287 -0.089 0.000 1.029 229 K CB 0.847 33.339 32.500 -0.013 0.000 1.393 229 K HN 0.413 nan 8.250 nan 0.000 0.539 230 P HA 0.178 nan 4.420 nan 0.000 0.286 230 P C -1.215 176.188 177.300 0.172 0.000 1.292 230 P CA -0.686 62.437 63.100 0.038 0.000 0.842 230 P CB 0.940 32.643 31.700 0.006 0.000 1.207 231 N N 0.461 119.256 118.700 0.158 0.000 2.515 231 N HA 0.207 4.947 4.740 0.000 0.000 0.279 231 N C 0.232 175.862 175.510 0.200 0.000 1.164 231 N CA -0.427 52.724 53.050 0.169 0.000 0.982 231 N CB 0.608 39.149 38.487 0.091 0.000 1.170 231 N HN 0.385 nan 8.380 nan 0.000 0.474 232 M N 0.538 120.208 119.600 0.117 0.000 2.198 232 M HA 0.095 4.575 4.480 0.000 0.000 0.315 232 M C -0.103 176.190 176.300 -0.012 0.000 1.134 232 M CA -0.458 54.809 55.300 -0.055 0.000 1.171 232 M CB 0.809 33.288 32.600 -0.202 0.000 1.413 232 M HN 0.242 nan 8.290 nan 0.000 0.467 233 V N 1.682 121.575 119.914 -0.036 0.000 2.368 233 V HA 0.362 4.482 4.120 0.000 0.000 0.266 233 V C 0.259 176.319 176.094 -0.055 0.000 1.045 233 V CA -0.243 62.047 62.300 -0.016 0.000 0.899 233 V CB 0.276 32.102 31.823 0.005 0.000 1.006 233 V HN 1.001 nan 8.190 nan 0.000 0.470 234 T N 4.016 118.533 114.554 -0.061 0.000 2.841 234 T HA 0.672 5.022 4.350 0.000 0.000 0.296 234 T C -3.073 171.541 174.700 -0.144 0.000 1.166 234 T CA -2.004 60.028 62.100 -0.114 0.000 1.007 234 T CB 2.669 71.487 68.868 -0.083 0.000 1.253 234 T HN 0.365 nan 8.240 nan 0.000 0.511 235 P HA 0.360 nan 4.420 nan 0.000 0.274 235 P C 0.541 177.649 177.300 -0.320 0.000 1.256 235 P CA -0.087 62.871 63.100 -0.237 0.000 0.795 235 P CB 0.183 31.799 31.700 -0.140 0.000 1.038 236 G N -0.177 108.216 108.800 -0.679 0.000 2.636 236 G HA2 -0.018 3.942 3.960 0.000 0.000 0.246 236 G HA3 -0.018 3.942 3.960 0.000 0.000 0.246 236 G C 0.962 175.679 174.900 -0.305 0.000 1.216 236 G CA -0.127 44.490 45.100 -0.805 0.000 0.854 236 G HN 0.563 nan 8.290 nan 0.000 0.572 237 H N 1.206 120.199 119.070 -0.128 0.000 2.421 237 H HA -0.081 4.475 4.556 0.000 0.000 0.298 237 H C 2.492 177.788 175.328 -0.053 0.000 1.087 237 H CA 1.459 57.471 56.048 -0.059 0.000 1.330 237 H CB -0.079 29.669 29.762 -0.024 0.000 1.388 237 H HN 0.477 nan 8.280 nan 0.000 0.526 238 A N 0.111 122.963 122.820 0.053 0.000 2.337 238 A HA 0.105 4.425 4.320 0.000 0.000 0.227 238 A C 0.841 178.422 177.584 -0.006 0.000 1.259 238 A CA -0.293 51.759 52.037 0.024 0.000 0.870 238 A CB -0.563 18.453 19.000 0.027 0.000 0.927 238 A HN 0.358 nan 8.150 nan 0.000 0.497 239 C N 1.717 120.998 119.300 -0.032 0.000 2.629 239 C HA 0.317 4.777 4.460 0.000 0.000 0.410 239 C C 2.320 177.319 174.990 0.015 0.000 1.339 239 C CA 0.666 59.675 59.018 -0.015 0.000 1.810 239 C CB -0.616 27.115 27.740 -0.016 0.000 2.549 239 C HN 0.696 nan 8.230 nan 0.000 0.589 240 T N 2.091 116.650 114.554 0.008 0.000 2.951 240 T HA -0.087 4.263 4.350 0.000 0.000 0.268 240 T C 0.786 175.469 174.700 -0.028 0.000 1.073 240 T CA 0.795 62.891 62.100 -0.007 0.000 1.134 240 T CB -0.157 68.704 68.868 -0.012 0.000 0.884 240 T HN 0.861 nan 8.240 nan 0.000 0.479 241 Q N 1.297 121.079 119.800 -0.030 0.000 2.352 241 Q HA 0.233 4.573 4.340 0.000 0.000 0.260 241 Q C -0.751 175.123 176.000 -0.210 0.000 0.976 241 Q CA -0.465 55.252 55.803 -0.144 0.000 0.881 241 Q CB 0.525 29.161 28.738 -0.170 0.000 1.235 241 Q HN 0.107 nan 8.270 nan 0.000 0.419 242 K N 2.833 123.020 120.400 -0.355 0.000 2.156 242 K HA 0.395 4.715 4.320 0.000 0.000 0.254 242 K C -1.286 174.986 176.600 -0.546 0.000 0.950 242 K CA -0.374 55.747 56.287 -0.277 0.000 0.849 242 K CB 1.157 33.564 32.500 -0.155 0.000 1.100 242 K HN 0.523 nan 8.250 nan 0.000 0.434 243 Y N -1.022 119.245 120.300 -0.055 0.000 2.553 243 Y HA 0.237 4.788 4.550 0.000 0.000 0.347 243 Y C 0.680 176.514 175.900 -0.110 0.000 1.019 243 Y CA -0.915 57.153 58.100 -0.053 0.000 1.032 243 Y CB 2.001 40.444 38.460 -0.027 0.000 1.284 243 Y HN 0.621 nan 8.280 nan 0.000 0.466 244 S N -1.142 114.595 115.700 0.061 0.000 2.669 244 S HA 0.233 4.703 4.470 0.000 0.000 0.270 244 S C 0.253 174.804 174.600 -0.082 0.000 1.225 244 S CA -0.408 57.747 58.200 -0.074 0.000 0.991 244 S CB 0.676 63.878 63.200 0.005 0.000 0.987 244 S HN 0.816 nan 8.310 nan 0.000 0.552 245 H N 0.217 119.328 119.070 0.068 0.000 2.423 245 H HA 0.030 4.586 4.556 0.000 0.000 0.297 245 H C 1.665 177.014 175.328 0.036 0.000 1.075 245 H CA 1.665 57.738 56.048 0.043 0.000 1.342 245 H CB -0.043 29.738 29.762 0.033 0.000 1.395 245 H HN 0.641 nan 8.280 nan 0.000 0.530 246 E N 0.793 121.079 120.200 0.143 0.000 2.106 246 E HA -0.131 4.220 4.350 0.000 0.000 0.192 246 E C 1.841 178.487 176.600 0.076 0.000 0.984 246 E CA 1.043 57.499 56.400 0.093 0.000 0.806 246 E CB 0.026 29.778 29.700 0.086 0.000 0.750 246 E HN 0.589 nan 8.360 nan 0.000 0.458 247 E N -0.009 120.266 120.200 0.125 0.000 2.152 247 E HA -0.069 4.281 4.350 0.000 0.000 0.192 247 E C 2.037 178.709 176.600 0.120 0.000 0.983 247 E CA 0.577 57.099 56.400 0.203 0.000 0.818 247 E CB -0.058 29.822 29.700 0.300 0.000 0.758 247 E HN 0.270 nan 8.360 nan 0.000 0.467 248 I N 1.225 121.834 120.570 0.065 0.000 2.252 248 I HA -0.233 3.937 4.170 0.000 0.000 0.245 248 I C 2.538 178.636 176.117 -0.032 0.000 1.102 248 I CA 0.824 62.126 61.300 0.003 0.000 1.385 248 I CB -0.232 37.773 38.000 0.009 0.000 1.064 248 I HN 0.075 nan 8.210 nan 0.000 0.414 249 A N 0.337 123.143 122.820 -0.022 0.000 1.902 249 A HA -0.256 4.064 4.320 0.000 0.000 0.217 249 A C 2.265 179.792 177.584 -0.095 0.000 1.181 249 A CA 1.806 53.812 52.037 -0.052 0.000 0.623 249 A CB -0.555 18.435 19.000 -0.016 0.000 0.818 249 A HN 0.369 nan 8.150 nan 0.000 0.443 250 M N 0.266 119.765 119.600 -0.169 0.000 2.117 250 M HA -0.011 4.469 4.480 0.000 0.000 0.262 250 M C 2.125 178.162 176.300 -0.439 0.000 1.065 250 M CA 1.823 56.892 55.300 -0.385 0.000 1.114 250 M CB -0.581 31.609 32.600 -0.683 0.000 1.361 250 M HN 0.355 nan 8.290 nan 0.000 0.408 251 A N -1.431 121.213 122.820 -0.293 0.000 1.969 251 A HA -0.113 4.207 4.320 0.000 0.000 0.218 251 A C 2.171 179.747 177.584 -0.013 0.000 1.169 251 A CA 2.133 54.144 52.037 -0.044 0.000 0.635 251 A CB -1.264 17.819 19.000 0.139 0.000 0.810 251 A HN 0.569 nan 8.150 nan 0.000 0.445 252 T N -0.501 114.033 114.554 -0.033 0.000 2.770 252 T HA -0.085 4.265 4.350 0.000 0.000 0.263 252 T C 1.870 176.604 174.700 0.058 0.000 1.039 252 T CA 1.594 63.697 62.100 0.005 0.000 1.142 252 T CB -0.353 68.474 68.868 -0.069 0.000 0.868 252 T HN 0.141 nan 8.240 nan 0.000 0.435 253 V N 1.599 121.539 119.914 0.044 0.000 2.515 253 V HA -0.144 3.976 4.120 0.000 0.000 0.250 253 V C 2.740 178.895 176.094 0.102 0.000 1.058 253 V CA 1.738 64.108 62.300 0.117 0.000 1.064 253 V CB -1.052 30.826 31.823 0.091 0.000 0.675 253 V HN 0.527 nan 8.190 nan 0.000 0.461 254 T N 0.516 115.080 114.554 0.016 0.000 2.737 254 T HA -0.126 4.224 4.350 0.000 0.000 0.265 254 T C 2.106 176.850 174.700 0.074 0.000 1.038 254 T CA 1.605 63.722 62.100 0.027 0.000 1.144 254 T CB -0.375 68.483 68.868 -0.016 0.000 0.866 254 T HN 0.561 nan 8.240 nan 0.000 0.434 255 A N 1.165 124.027 122.820 0.069 0.000 1.933 255 A HA 0.010 4.331 4.320 0.000 0.000 0.218 255 A C 2.288 179.909 177.584 0.061 0.000 1.175 255 A CA 1.202 53.278 52.037 0.066 0.000 0.628 255 A CB -0.795 18.240 19.000 0.058 0.000 0.814 255 A HN 0.478 nan 8.150 nan 0.000 0.444 256 L N -1.454 119.811 121.223 0.069 0.000 2.056 256 L HA -0.125 4.216 4.340 0.000 0.000 0.207 256 L C 2.793 179.784 176.870 0.202 0.000 1.078 256 L CA 1.289 56.134 54.840 0.008 0.000 0.749 256 L CB -0.471 41.493 42.059 -0.158 0.000 0.901 256 L HN 0.313 nan 8.230 nan 0.000 0.433 257 R N -0.003 120.695 120.500 0.330 0.000 2.152 257 R HA -0.113 4.227 4.340 0.000 0.000 0.232 257 R C 2.189 178.588 176.300 0.164 0.000 1.117 257 R CA 1.075 57.362 56.100 0.311 0.000 0.981 257 R CB -0.116 30.286 30.300 0.170 0.000 0.870 257 R HN 0.333 nan 8.270 nan 0.000 0.451 258 R N -0.813 119.755 120.500 0.113 0.000 2.297 258 R HA 0.014 4.354 4.340 0.000 0.000 0.197 258 R C 1.347 177.675 176.300 0.048 0.000 0.943 258 R CA 1.396 57.537 56.100 0.069 0.000 1.038 258 R CB 0.480 30.816 30.300 0.060 0.000 0.957 258 R HN 0.313 nan 8.270 nan 0.000 0.484 259 T N -4.807 109.772 114.554 0.042 0.000 3.010 259 T HA 0.165 4.515 4.350 0.000 0.000 0.253 259 T C 0.450 175.078 174.700 -0.120 0.000 0.939 259 T CA -0.292 61.809 62.100 0.001 0.000 0.910 259 T CB 0.330 69.217 68.868 0.031 0.000 1.226 259 T HN -0.180 nan 8.240 nan 0.000 0.508 260 V N 4.608 124.437 119.914 -0.142 0.000 2.368 260 V HA 0.395 4.515 4.120 0.000 0.000 0.266 260 V C -2.494 173.561 176.094 -0.065 0.000 1.045 260 V CA -1.985 60.082 62.300 -0.389 0.000 0.899 260 V CB 0.589 32.085 31.823 -0.545 0.000 1.006 260 V HN 0.256 nan 8.190 nan 0.000 0.470 261 P HA 0.081 nan 4.420 nan 0.000 0.266 261 P C -1.732 175.644 177.300 0.127 0.000 1.195 261 P CA -1.055 62.006 63.100 -0.065 0.000 0.768 261 P CB 0.178 31.791 31.700 -0.146 0.000 0.838 262 P HA -0.178 nan 4.420 nan 0.000 0.225 262 P C 0.911 178.232 177.300 0.034 0.000 1.148 262 P CA 1.232 64.312 63.100 -0.034 0.000 0.779 262 P CB -0.225 31.373 31.700 -0.170 0.000 0.780 263 A N 0.110 122.938 122.820 0.013 0.000 2.067 263 A HA -0.006 4.314 4.320 0.000 0.000 0.219 263 A C 1.291 178.861 177.584 -0.023 0.000 1.158 263 A CA 0.509 52.534 52.037 -0.020 0.000 0.661 263 A CB -1.147 17.825 19.000 -0.047 0.000 0.801 263 A HN 0.088 nan 8.150 nan 0.000 0.452 264 V N 1.248 121.179 119.914 0.029 0.000 2.540 264 V HA -0.016 4.104 4.120 0.000 0.000 0.297 264 V C 1.668 177.762 176.094 -0.000 0.000 1.024 264 V CA 0.921 63.213 62.300 -0.013 0.000 1.105 264 V CB 0.657 32.436 31.823 -0.074 0.000 0.938 264 V HN 0.555 nan 8.190 nan 0.000 0.482 265 T N 3.642 118.119 114.554 -0.127 0.000 2.833 265 T HA 0.112 4.462 4.350 0.000 0.000 0.269 265 T C 0.728 175.319 174.700 -0.181 0.000 1.054 265 T CA 1.393 63.349 62.100 -0.240 0.000 1.135 265 T CB -0.017 68.582 68.868 -0.448 0.000 0.869 265 T HN 0.991 nan 8.240 nan 0.000 0.466 266 G N -0.593 108.108 108.800 -0.166 0.000 2.547 266 G HA2 0.499 4.459 3.960 0.000 0.000 0.291 266 G HA3 0.499 4.459 3.960 0.000 0.000 0.291 266 G C -2.114 172.623 174.900 -0.273 0.000 1.471 266 G CA -0.674 44.322 45.100 -0.174 0.000 0.798 266 G HN 0.056 nan 8.290 nan 0.000 0.504 267 V N 1.153 120.864 119.914 -0.339 0.000 2.407 267 V HA 0.638 4.758 4.120 0.000 0.000 0.291 267 V C 0.076 175.832 176.094 -0.562 0.000 1.018 267 V CA -0.424 61.558 62.300 -0.529 0.000 0.842 267 V CB 1.515 32.885 31.823 -0.756 0.000 0.996 267 V HN 1.114 nan 8.190 nan 0.000 0.426 268 T N 1.926 116.195 114.554 -0.476 0.000 2.874 268 T HA 0.627 4.977 4.350 0.000 0.000 0.321 268 T C -0.476 174.061 174.700 -0.271 0.000 1.075 268 T CA -0.387 61.498 62.100 -0.359 0.000 0.966 268 T CB -0.069 68.633 68.868 -0.278 0.000 1.001 268 T HN 0.123 nan 8.240 nan 0.000 0.476 269 F N 3.114 123.037 119.950 -0.045 0.000 2.506 269 F HA 0.413 4.941 4.527 0.000 0.000 0.351 269 F C 0.757 176.652 175.800 0.158 0.000 1.136 269 F CA -1.263 56.769 58.000 0.054 0.000 1.298 269 F CB 0.390 39.456 39.000 0.109 0.000 1.145 269 F HN 0.583 nan 8.300 nan 0.000 0.593 270 L N 0.044 121.504 121.223 0.395 0.000 2.343 270 L HA 0.528 4.868 4.340 0.000 0.000 0.275 270 L C 0.912 177.999 176.870 0.362 0.000 1.056 270 L CA -0.357 54.691 54.840 0.346 0.000 0.804 270 L CB 1.181 43.364 42.059 0.208 0.000 1.203 270 L HN 0.617 nan 8.230 nan 0.000 0.440 271 S N 0.639 116.504 115.700 0.275 0.000 2.453 271 S HA 0.076 4.547 4.470 0.000 0.000 0.231 271 S C 1.455 176.061 174.600 0.011 0.000 1.005 271 S CA 0.225 58.404 58.200 -0.037 0.000 0.949 271 S CB -1.089 61.906 63.200 -0.342 0.000 0.774 271 S HN 1.733 nan 8.310 nan 0.000 0.510 272 G N 1.283 110.126 108.800 0.072 0.000 2.390 272 G HA2 0.080 4.040 3.960 0.000 0.000 0.299 272 G HA3 0.080 4.040 3.960 0.000 0.000 0.299 272 G C 1.046 176.003 174.900 0.095 0.000 1.002 272 G CA 0.480 45.628 45.100 0.079 0.000 0.979 272 G HN 1.845 nan 8.290 nan 0.000 0.513 273 G N -2.117 106.715 108.800 0.053 0.000 2.176 273 G HA2 -0.253 3.707 3.960 0.000 0.000 0.253 273 G HA3 -0.253 3.707 3.960 0.000 0.000 0.253 273 G C 0.407 175.314 174.900 0.013 0.000 0.979 273 G CA 0.929 46.055 45.100 0.044 0.000 0.641 273 G HN 1.077 nan 8.290 nan 0.000 0.530 274 Q N 0.790 120.582 119.800 -0.014 0.000 2.368 274 Q HA 0.525 4.865 4.340 0.000 0.000 0.237 274 Q C 1.120 177.067 176.000 -0.089 0.000 0.987 274 Q CA 0.273 56.052 55.803 -0.040 0.000 0.896 274 Q CB 0.885 29.579 28.738 -0.072 0.000 1.241 274 Q HN 0.668 nan 8.270 nan 0.000 0.485 275 S N 0.218 115.876 115.700 -0.071 0.000 2.600 275 S HA 0.035 4.505 4.470 0.000 0.000 0.265 275 S C 0.703 175.232 174.600 -0.119 0.000 1.325 275 S CA -0.530 57.626 58.200 -0.074 0.000 1.002 275 S CB 0.860 64.036 63.200 -0.041 0.000 0.921 275 S HN 0.663 nan 8.310 nan 0.000 0.554 276 E N 0.689 120.829 120.200 -0.100 0.000 2.070 276 E HA -0.238 4.112 4.350 0.000 0.000 0.197 276 E C 1.782 178.301 176.600 -0.134 0.000 1.004 276 E CA 1.715 58.042 56.400 -0.121 0.000 0.805 276 E CB -0.200 29.464 29.700 -0.060 0.000 0.744 276 E HN 0.796 nan 8.360 nan 0.000 0.451 277 E N 0.791 120.941 120.200 -0.085 0.000 2.107 277 E HA -0.160 4.191 4.350 0.000 0.000 0.191 277 E C 1.829 178.359 176.600 -0.116 0.000 0.982 277 E CA 0.884 57.238 56.400 -0.077 0.000 0.809 277 E CB 0.037 29.731 29.700 -0.010 0.000 0.756 277 E HN 0.237 nan 8.360 nan 0.000 0.459 278 E N -0.421 119.726 120.200 -0.089 0.000 2.051 278 E HA -0.216 4.134 4.350 0.000 0.000 0.192 278 E C 1.907 178.428 176.600 -0.132 0.000 0.991 278 E CA 1.083 57.440 56.400 -0.073 0.000 0.799 278 E CB -0.174 29.516 29.700 -0.016 0.000 0.748 278 E HN 0.285 nan 8.360 nan 0.000 0.449 279 A N 0.325 123.030 122.820 -0.191 0.000 1.978 279 A HA -0.159 4.161 4.320 0.000 0.000 0.220 279 A C 2.314 179.815 177.584 -0.138 0.000 1.170 279 A CA 1.809 53.703 52.037 -0.239 0.000 0.636 279 A CB -0.375 18.245 19.000 -0.634 0.000 0.810 279 A HN 0.243 nan 8.150 nan 0.000 0.448 280 S N -0.377 115.181 115.700 -0.237 0.000 2.377 280 S HA -0.012 4.458 4.470 0.000 0.000 0.223 280 S C 1.788 176.100 174.600 -0.480 0.000 1.030 280 S CA 1.193 59.151 58.200 -0.402 0.000 0.970 280 S CB -0.402 62.401 63.200 -0.662 0.000 0.830 280 S HN 0.558 nan 8.310 nan 0.000 0.473 281 I N 2.274 122.615 120.570 -0.382 0.000 2.226 281 I HA -0.191 3.979 4.170 0.000 0.000 0.245 281 I C 2.085 178.061 176.117 -0.236 0.000 1.100 281 I CA 0.882 62.009 61.300 -0.289 0.000 1.374 281 I CB -0.406 37.351 38.000 -0.406 0.000 1.057 281 I HN 0.227 nan 8.210 nan 0.000 0.413 282 N N 0.727 119.316 118.700 -0.186 0.000 2.142 282 N HA -0.143 4.597 4.740 0.000 0.000 0.186 282 N C 1.830 177.288 175.510 -0.087 0.000 1.023 282 N CA 1.070 54.069 53.050 -0.085 0.000 0.852 282 N CB -0.387 38.072 38.487 -0.046 0.000 0.998 282 N HN 0.206 nan 8.380 nan 0.000 0.424 283 L N 1.603 122.785 121.223 -0.068 0.000 2.083 283 L HA -0.083 4.257 4.340 0.000 0.000 0.209 283 L C 1.770 178.645 176.870 0.008 0.000 1.083 283 L CA 1.611 56.445 54.840 -0.010 0.000 0.752 283 L CB -0.938 41.175 42.059 0.091 0.000 0.899 283 L HN 0.096 nan 8.230 nan 0.000 0.433 284 N N -0.398 118.288 118.700 -0.023 0.000 2.106 284 N HA -0.132 4.609 4.740 0.000 0.000 0.188 284 N C 1.843 177.380 175.510 0.044 0.000 1.029 284 N CA 1.500 54.573 53.050 0.039 0.000 0.848 284 N CB -0.225 38.321 38.487 0.099 0.000 1.007 284 N HN 0.442 nan 8.380 nan 0.000 0.423 285 A N 0.474 123.306 122.820 0.019 0.000 1.933 285 A HA -0.074 4.246 4.320 0.000 0.000 0.218 285 A C 2.269 179.868 177.584 0.024 0.000 1.175 285 A CA 1.080 53.136 52.037 0.033 0.000 0.628 285 A CB -0.799 18.231 19.000 0.050 0.000 0.814 285 A HN 0.416 nan 8.150 nan 0.000 0.444 286 I N 0.043 120.614 120.570 0.003 0.000 2.286 286 I HA -0.254 3.916 4.170 0.000 0.000 0.248 286 I C 2.020 178.178 176.117 0.068 0.000 1.115 286 I CA 1.134 62.440 61.300 0.011 0.000 1.392 286 I CB -0.331 37.639 38.000 -0.049 0.000 1.065 286 I HN 0.368 nan 8.210 nan 0.000 0.418 287 N N 0.758 119.504 118.700 0.078 0.000 2.457 287 N HA -0.094 4.646 4.740 0.000 0.000 0.180 287 N C 1.379 176.926 175.510 0.062 0.000 1.050 287 N CA 0.857 53.960 53.050 0.088 0.000 0.906 287 N CB 0.113 38.657 38.487 0.094 0.000 0.968 287 N HN 0.447 nan 8.380 nan 0.000 0.445 288 K N 0.126 120.556 120.400 0.050 0.000 2.393 288 K HA 0.103 4.423 4.320 0.000 0.000 0.193 288 K C 0.557 177.172 176.600 0.026 0.000 1.026 288 K CA -0.238 56.072 56.287 0.038 0.000 1.064 288 K CB 0.352 32.876 32.500 0.041 0.000 0.833 288 K HN 0.019 nan 8.250 nan 0.000 0.521 289 C N 4.568 123.882 119.300 0.024 0.000 2.523 289 C HA 0.029 4.489 4.460 0.000 0.000 0.406 289 C C -1.495 173.494 174.990 -0.002 0.000 1.449 289 C CA -1.462 57.558 59.018 0.003 0.000 1.588 289 C CB -0.032 27.707 27.740 -0.002 0.000 2.514 289 C HN 0.322 nan 8.230 nan 0.000 0.606 290 P HA 0.173 nan 4.420 nan 0.000 0.238 290 P C -0.657 176.627 177.300 -0.027 0.000 1.714 290 P CA 0.737 63.828 63.100 -0.016 0.000 0.908 290 P CB -0.409 31.283 31.700 -0.013 0.000 1.893 291 L N 0.131 121.338 121.223 -0.027 0.000 2.393 291 L HA 0.417 4.757 4.340 0.000 0.000 0.260 291 L C -0.004 176.837 176.870 -0.048 0.000 1.002 291 L CA -1.599 53.218 54.840 -0.037 0.000 0.818 291 L CB 2.273 44.311 42.059 -0.035 0.000 1.369 291 L HN -0.117 nan 8.230 nan 0.000 0.412 292 L N 2.527 123.704 121.223 -0.077 0.000 2.410 292 L HA 0.179 4.519 4.340 0.000 0.000 0.273 292 L C -0.515 176.227 176.870 -0.213 0.000 1.144 292 L CA 0.499 55.262 54.840 -0.128 0.000 0.863 292 L CB -0.010 41.967 42.059 -0.137 0.000 1.140 292 L HN 0.428 nan 8.230 nan 0.000 0.463 293 K N 7.174 127.426 120.400 -0.246 0.000 2.527 293 K HA 0.348 4.668 4.320 0.000 0.000 0.240 293 K C -1.896 174.352 176.600 -0.586 0.000 0.989 293 K CA -1.319 54.712 56.287 -0.426 0.000 0.985 293 K CB 1.114 33.600 32.500 -0.023 0.000 1.221 293 K HN 0.437 nan 8.250 nan 0.000 0.458 294 P HA -0.084 nan 4.420 nan 0.000 0.242 294 P C -0.870 176.065 177.300 -0.610 0.000 1.197 294 P CA 0.359 62.978 63.100 -0.802 0.000 0.765 294 P CB 0.133 31.333 31.700 -0.832 0.000 0.936 295 W N -0.844 120.415 121.300 -0.069 0.000 3.031 295 W HA 0.675 5.335 4.660 0.000 0.000 0.337 295 W C -0.698 175.769 176.519 -0.086 0.000 1.187 295 W CA -1.743 55.545 57.345 -0.095 0.000 1.166 295 W CB 0.968 30.353 29.460 -0.126 0.000 1.437 295 W HN -0.231 nan 8.180 nan 0.000 0.551 296 A N 2.338 125.258 122.820 0.167 0.000 2.477 296 A HA 0.505 4.825 4.320 0.000 0.000 0.246 296 A C -0.616 176.999 177.584 0.051 0.000 1.078 296 A CA -0.008 52.070 52.037 0.068 0.000 0.770 296 A CB 0.217 19.200 19.000 -0.028 0.000 1.011 296 A HN 0.640 nan 8.150 nan 0.000 0.494 297 L N 3.345 124.616 121.223 0.080 0.000 2.366 297 L HA 0.398 4.738 4.340 0.000 0.000 0.266 297 L C 0.500 177.430 176.870 0.100 0.000 1.010 297 L CA -0.152 54.741 54.840 0.089 0.000 0.879 297 L CB 1.270 43.496 42.059 0.278 0.000 1.228 297 L HN 0.904 nan 8.230 nan 0.000 0.439 298 T N 1.555 116.092 114.554 -0.028 0.000 2.678 298 T HA 0.678 5.028 4.350 0.000 0.000 0.260 298 T C -0.856 173.822 174.700 -0.037 0.000 0.932 298 T CA -0.362 61.715 62.100 -0.040 0.000 1.043 298 T CB 1.090 69.803 68.868 -0.257 0.000 1.413 298 T HN 0.212 nan 8.240 nan 0.000 0.568 299 F N -0.211 119.600 119.950 -0.232 0.000 2.575 299 F HA 0.840 5.367 4.527 0.000 0.000 0.330 299 F C 0.038 175.597 175.800 -0.402 0.000 1.056 299 F CA -1.141 56.556 58.000 -0.504 0.000 0.964 299 F CB 1.681 40.057 39.000 -1.039 0.000 1.258 299 F HN 0.372 nan 8.300 nan 0.000 0.484 300 S N 1.582 117.148 115.700 -0.224 0.000 2.564 300 S HA 0.394 4.864 4.470 0.000 0.000 0.141 300 S C -1.817 172.917 174.600 0.224 0.000 1.474 300 S CA -0.414 57.774 58.200 -0.020 0.000 1.236 300 S CB -0.664 62.523 63.200 -0.022 0.000 1.481 300 S HN 0.517 nan 8.310 nan 0.000 0.397 301 Y N 0.629 121.107 120.300 0.297 0.000 2.376 301 Y HA 0.703 5.253 4.550 0.000 0.000 0.325 301 Y C 1.289 177.277 175.900 0.147 0.000 1.199 301 Y CA -0.493 57.723 58.100 0.194 0.000 1.206 301 Y CB 1.056 39.606 38.460 0.150 0.000 1.229 301 Y HN 0.439 nan 8.280 nan 0.000 0.480 302 G N 1.325 110.290 108.800 0.276 0.000 2.534 302 G HA2 0.047 4.008 3.960 0.000 0.000 0.224 302 G HA3 0.047 4.008 3.960 0.000 0.000 0.224 302 G C 1.198 176.179 174.900 0.135 0.000 1.822 302 G CA -0.273 44.928 45.100 0.168 0.000 0.805 302 G HN 0.530 nan 8.290 nan 0.000 0.649 303 R N 0.664 121.217 120.500 0.088 0.000 2.189 303 R HA 0.094 4.434 4.340 0.000 0.000 0.223 303 R C 2.540 178.859 176.300 0.031 0.000 1.092 303 R CA 0.874 57.011 56.100 0.061 0.000 0.989 303 R CB -0.182 30.138 30.300 0.032 0.000 0.876 303 R HN 0.332 nan 8.270 nan 0.000 0.457 304 A N 0.122 122.931 122.820 -0.019 0.000 2.239 304 A HA -0.008 4.312 4.320 0.000 0.000 0.209 304 A C 1.663 179.250 177.584 0.005 0.000 1.171 304 A CA 0.860 52.823 52.037 -0.123 0.000 0.768 304 A CB -0.021 18.673 19.000 -0.509 0.000 0.790 304 A HN 0.231 nan 8.150 nan 0.000 0.478 305 L N -2.771 118.523 121.223 0.118 0.000 2.803 305 L HA 0.096 4.436 4.340 0.000 0.000 0.246 305 L C 2.109 179.114 176.870 0.223 0.000 1.100 305 L CA 0.325 55.279 54.840 0.189 0.000 0.919 305 L CB 0.177 42.408 42.059 0.288 0.000 1.285 305 L HN 0.337 nan 8.230 nan 0.000 0.522 306 Q N -0.334 119.564 119.800 0.163 0.000 2.350 306 Q HA 0.207 4.548 4.340 0.000 0.000 0.225 306 Q C 2.182 178.280 176.000 0.163 0.000 0.878 306 Q CA 0.576 56.481 55.803 0.169 0.000 0.935 306 Q CB 0.491 29.339 28.738 0.182 0.000 1.099 306 Q HN 0.394 nan 8.270 nan 0.000 0.527 307 A N 1.471 124.357 122.820 0.111 0.000 1.873 307 A HA -0.326 3.995 4.320 0.000 0.000 0.219 307 A C 2.242 179.881 177.584 0.092 0.000 1.269 307 A CA 2.496 54.581 52.037 0.080 0.000 0.671 307 A CB -1.032 17.992 19.000 0.040 0.000 0.842 307 A HN 0.301 nan 8.150 nan 0.000 0.460 308 S N -0.561 115.194 115.700 0.091 0.000 2.383 308 S HA 0.053 4.523 4.470 0.000 0.000 0.227 308 S C 2.287 176.968 174.600 0.135 0.000 1.026 308 S CA 1.185 59.442 58.200 0.094 0.000 0.981 308 S CB -0.545 62.701 63.200 0.077 0.000 0.818 308 S HN 0.875 nan 8.310 nan 0.000 0.472 309 A N 1.593 124.515 122.820 0.170 0.000 1.883 309 A HA -0.084 4.236 4.320 0.000 0.000 0.217 309 A C 2.127 179.882 177.584 0.285 0.000 1.186 309 A CA 1.520 53.685 52.037 0.214 0.000 0.624 309 A CB -0.836 18.289 19.000 0.208 0.000 0.822 309 A HN 0.426 nan 8.150 nan 0.000 0.444 310 L N -0.218 121.178 121.223 0.289 0.000 2.042 310 L HA -0.158 4.182 4.340 0.000 0.000 0.210 310 L C 2.299 179.299 176.870 0.216 0.000 1.076 310 L CA 2.656 57.664 54.840 0.280 0.000 0.749 310 L CB -0.450 41.683 42.059 0.123 0.000 0.893 310 L HN 0.450 nan 8.230 nan 0.000 0.432 311 K N -1.017 119.468 120.400 0.141 0.000 2.062 311 K HA -0.082 4.238 4.320 0.000 0.000 0.205 311 K C 2.008 178.670 176.600 0.104 0.000 1.051 311 K CA 1.064 57.401 56.287 0.084 0.000 0.941 311 K CB -0.203 32.331 32.500 0.057 0.000 0.719 311 K HN 0.444 nan 8.250 nan 0.000 0.440 312 A N 0.336 123.247 122.820 0.151 0.000 1.972 312 A HA -0.176 4.144 4.320 0.000 0.000 0.219 312 A C 1.800 179.520 177.584 0.227 0.000 1.169 312 A CA 1.243 53.374 52.037 0.156 0.000 0.635 312 A CB -0.769 18.325 19.000 0.156 0.000 0.810 312 A HN 0.692 nan 8.150 nan 0.000 0.446 313 W N 0.089 121.438 121.300 0.081 0.000 2.408 313 W HA 0.174 4.834 4.660 0.000 0.000 0.311 313 W C 1.700 178.257 176.519 0.064 0.000 1.190 313 W CA 1.739 59.147 57.345 0.104 0.000 1.321 313 W CB -0.641 28.913 29.460 0.156 0.000 1.143 313 W HN 0.658 nan 8.180 nan 0.000 0.501 314 G N -0.116 108.586 108.800 -0.163 0.000 2.205 314 G HA2 -0.177 3.783 3.960 0.000 0.000 0.269 314 G HA3 -0.177 3.783 3.960 0.000 0.000 0.269 314 G C 1.342 175.782 174.900 -0.768 0.000 0.977 314 G CA 1.377 46.256 45.100 -0.369 0.000 0.652 314 G HN 1.603 nan 8.290 nan 0.000 0.539 315 G N -1.524 106.234 108.800 -1.737 0.000 2.141 315 G HA2 -0.203 3.757 3.960 0.000 0.000 0.231 315 G HA3 -0.203 3.757 3.960 0.000 0.000 0.231 315 G C 0.075 174.474 174.900 -0.835 0.000 0.984 315 G CA 0.895 44.938 45.100 -1.761 0.000 0.660 315 G HN 1.058 nan 8.290 nan 0.000 0.525 316 K N 0.209 120.253 120.400 -0.593 0.000 2.307 316 K HA 0.409 4.729 4.320 0.000 0.000 0.263 316 K C 1.060 177.747 176.600 0.144 0.000 0.973 316 K CA -0.606 55.593 56.287 -0.147 0.000 0.846 316 K CB 1.966 34.406 32.500 -0.100 0.000 1.100 316 K HN 0.105 nan 8.250 nan 0.000 0.438 317 K N 2.051 122.522 120.400 0.117 0.000 2.218 317 K HA -0.211 4.109 4.320 0.000 0.000 0.205 317 K C 0.502 177.244 176.600 0.237 0.000 1.046 317 K CA 1.756 58.161 56.287 0.198 0.000 0.933 317 K CB 0.303 32.811 32.500 0.014 0.000 0.728 317 K HN 0.457 nan 8.250 nan 0.000 0.454 318 E N 0.281 120.570 120.200 0.148 0.000 2.409 318 E HA -0.084 4.266 4.350 0.000 0.000 0.198 318 E C 0.659 177.353 176.600 0.156 0.000 1.024 318 E CA 0.630 57.106 56.400 0.127 0.000 0.861 318 E CB 0.032 29.776 29.700 0.074 0.000 0.788 318 E HN 0.283 nan 8.360 nan 0.000 0.521 319 N N 0.168 119.002 118.700 0.223 0.000 2.235 319 N HA 0.062 4.802 4.740 0.000 0.000 0.209 319 N C 1.106 176.795 175.510 0.297 0.000 1.122 319 N CA -0.051 53.142 53.050 0.238 0.000 0.845 319 N CB 0.377 39.004 38.487 0.233 0.000 1.004 319 N HN 0.137 nan 8.380 nan 0.000 0.499 320 L N 1.422 122.828 121.223 0.304 0.000 1.971 320 L HA -0.190 4.150 4.340 0.000 0.000 0.215 320 L C 2.000 178.946 176.870 0.127 0.000 1.072 320 L CA 1.852 56.825 54.840 0.222 0.000 0.758 320 L CB -0.142 42.039 42.059 0.203 0.000 0.889 320 L HN -0.099 nan 8.230 nan 0.000 0.433 321 K N -0.167 120.302 120.400 0.114 0.000 2.063 321 K HA -0.101 4.219 4.320 0.000 0.000 0.208 321 K C 2.119 178.773 176.600 0.089 0.000 1.048 321 K CA 1.531 57.868 56.287 0.083 0.000 0.928 321 K CB -0.904 31.640 32.500 0.073 0.000 0.713 321 K HN 0.523 nan 8.250 nan 0.000 0.442 322 A N 1.276 124.161 122.820 0.107 0.000 1.930 322 A HA -0.055 4.265 4.320 0.000 0.000 0.217 322 A C 2.401 180.059 177.584 0.123 0.000 1.175 322 A CA 1.970 54.070 52.037 0.104 0.000 0.627 322 A CB -0.505 18.559 19.000 0.106 0.000 0.815 322 A HN 0.306 nan 8.150 nan 0.000 0.443 323 A N -0.660 122.254 122.820 0.158 0.000 1.898 323 A HA -0.172 4.148 4.320 0.000 0.000 0.216 323 A C 2.114 179.777 177.584 0.132 0.000 1.181 323 A CA 1.509 53.652 52.037 0.177 0.000 0.620 323 A CB -0.535 18.609 19.000 0.241 0.000 0.819 323 A HN 0.632 nan 8.150 nan 0.000 0.442 324 Q N -1.050 118.806 119.800 0.093 0.000 2.119 324 Q HA -0.204 4.136 4.340 0.000 0.000 0.201 324 Q C 2.021 178.096 176.000 0.124 0.000 0.972 324 Q CA 1.450 57.313 55.803 0.100 0.000 0.847 324 Q CB -0.132 28.637 28.738 0.051 0.000 0.903 324 Q HN 0.679 nan 8.270 nan 0.000 0.433 325 E N 0.998 121.251 120.200 0.088 0.000 2.110 325 E HA -0.188 4.162 4.350 0.000 0.000 0.193 325 E C 1.739 178.376 176.600 0.061 0.000 0.988 325 E CA 1.068 57.505 56.400 0.061 0.000 0.804 325 E CB 0.120 29.852 29.700 0.053 0.000 0.745 325 E HN 0.216 nan 8.360 nan 0.000 0.458 326 E N -0.574 119.681 120.200 0.093 0.000 2.077 326 E HA -0.194 4.157 4.350 0.000 0.000 0.193 326 E C 1.967 178.630 176.600 0.106 0.000 0.989 326 E CA 1.002 57.457 56.400 0.092 0.000 0.800 326 E CB -0.583 29.186 29.700 0.115 0.000 0.746 326 E HN 0.428 nan 8.360 nan 0.000 0.452 327 Y N 1.707 122.016 120.300 0.016 0.000 2.145 327 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 327 Y C 2.258 178.153 175.900 -0.007 0.000 1.145 327 Y CA 1.046 59.146 58.100 -0.001 0.000 1.148 327 Y CB -0.545 37.898 38.460 -0.028 0.000 0.981 327 Y HN -0.206 nan 8.280 nan 0.000 0.507 328 V N 1.240 120.997 119.914 -0.261 0.000 2.332 328 V HA -0.348 3.773 4.120 0.000 0.000 0.248 328 V C 2.374 178.334 176.094 -0.223 0.000 1.055 328 V CA 2.389 64.493 62.300 -0.327 0.000 1.038 328 V CB -0.657 31.093 31.823 -0.123 0.000 0.651 328 V HN 0.367 nan 8.190 nan 0.000 0.450 329 K N -0.427 119.905 120.400 -0.114 0.000 2.057 329 K HA -0.163 4.157 4.320 0.000 0.000 0.207 329 K C 2.387 178.935 176.600 -0.086 0.000 1.049 329 K CA 1.150 57.397 56.287 -0.067 0.000 0.931 329 K CB -0.202 32.287 32.500 -0.017 0.000 0.714 329 K HN 0.290 nan 8.250 nan 0.000 0.440 330 R N 0.251 120.684 120.500 -0.112 0.000 2.115 330 R HA 0.031 4.371 4.340 0.000 0.000 0.226 330 R C 2.145 178.314 176.300 -0.218 0.000 1.100 330 R CA 1.110 57.136 56.100 -0.123 0.000 0.980 330 R CB -0.859 29.404 30.300 -0.060 0.000 0.875 330 R HN 0.209 nan 8.270 nan 0.000 0.445 331 A N 1.125 123.760 122.820 -0.307 0.000 1.898 331 A HA -0.059 4.261 4.320 0.000 0.000 0.216 331 A C 2.322 179.795 177.584 -0.185 0.000 1.181 331 A CA 1.003 52.856 52.037 -0.307 0.000 0.620 331 A CB -0.504 18.216 19.000 -0.466 0.000 0.819 331 A HN 0.180 nan 8.150 nan 0.000 0.442 332 L N -0.882 120.255 121.223 -0.144 0.000 2.093 332 L HA -0.150 4.190 4.340 0.000 0.000 0.208 332 L C 3.083 179.939 176.870 -0.022 0.000 1.085 332 L CA 0.959 55.762 54.840 -0.061 0.000 0.755 332 L CB -0.512 41.520 42.059 -0.045 0.000 0.904 332 L HN 0.433 nan 8.230 nan 0.000 0.435 333 A N 0.102 122.904 122.820 -0.030 0.000 1.902 333 A HA -0.186 4.134 4.320 0.000 0.000 0.217 333 A C 2.042 179.574 177.584 -0.086 0.000 1.181 333 A CA 1.694 53.763 52.037 0.053 0.000 0.623 333 A CB -0.474 18.557 19.000 0.051 0.000 0.818 333 A HN 0.427 nan 8.150 nan 0.000 0.443 334 N N -0.346 118.198 118.700 -0.261 0.000 2.354 334 N HA -0.080 4.660 4.740 0.000 0.000 0.179 334 N C 1.933 177.371 175.510 -0.121 0.000 1.021 334 N CA 1.203 54.000 53.050 -0.421 0.000 0.887 334 N CB -0.173 37.637 38.487 -1.128 0.000 0.974 334 N HN 0.472 nan 8.380 nan 0.000 0.437 335 S N 0.920 116.619 115.700 -0.001 0.000 2.382 335 S HA 0.037 4.507 4.470 0.000 0.000 0.228 335 S C 1.985 176.656 174.600 0.118 0.000 1.027 335 S CA 0.647 58.939 58.200 0.154 0.000 0.991 335 S CB -0.059 63.199 63.200 0.096 0.000 0.823 335 S HN 0.204 nan 8.310 nan 0.000 0.469 336 L N 0.829 122.109 121.223 0.096 0.000 2.072 336 L HA 0.042 4.382 4.340 0.000 0.000 0.205 336 L C 2.959 179.912 176.870 0.138 0.000 1.079 336 L CA 1.043 55.955 54.840 0.121 0.000 0.752 336 L CB -0.699 41.454 42.059 0.158 0.000 0.906 336 L HN 0.385 nan 8.230 nan 0.000 0.436 337 A N 0.221 123.109 122.820 0.114 0.000 1.902 337 A HA -0.259 4.061 4.320 0.000 0.000 0.217 337 A C 2.275 179.921 177.584 0.103 0.000 1.181 337 A CA 1.661 53.744 52.037 0.077 0.000 0.623 337 A CB -1.199 17.739 19.000 -0.102 0.000 0.818 337 A HN 0.710 nan 8.150 nan 0.000 0.443 338 C N -1.577 117.808 119.300 0.142 0.000 2.526 338 C HA 0.281 4.741 4.460 0.000 0.000 0.286 338 C C 1.493 176.548 174.990 0.109 0.000 1.416 338 C CA 0.502 59.613 59.018 0.155 0.000 1.671 338 C CB -1.833 26.026 27.740 0.199 0.000 1.650 338 C HN 0.619 nan 8.230 nan 0.000 0.590 339 Q N -0.413 119.446 119.800 0.099 0.000 2.126 339 Q HA 0.259 4.599 4.340 0.000 0.000 0.233 339 Q C 1.529 177.574 176.000 0.073 0.000 0.788 339 Q CA 0.501 56.350 55.803 0.076 0.000 0.968 339 Q CB 0.957 29.736 28.738 0.067 0.000 1.163 339 Q HN 0.715 nan 8.270 nan 0.000 0.471 340 G N 2.067 110.921 108.800 0.089 0.000 2.153 340 G HA2 -0.312 3.649 3.960 0.000 0.000 0.252 340 G HA3 -0.312 3.649 3.960 0.000 0.000 0.252 340 G C 0.480 175.430 174.900 0.083 0.000 0.994 340 G CA 0.676 45.827 45.100 0.085 0.000 0.698 340 G HN 0.257 nan 8.290 nan 0.000 0.521 341 K N -0.847 119.609 120.400 0.094 0.000 2.399 341 K HA 0.234 4.554 4.320 0.000 0.000 0.204 341 K C 0.493 177.143 176.600 0.084 0.000 1.023 341 K CA -0.617 55.711 56.287 0.069 0.000 1.127 341 K CB 0.620 33.151 32.500 0.052 0.000 0.856 341 K HN 0.452 nan 8.250 nan 0.000 0.514 342 Y N 2.599 122.899 120.300 -0.001 0.000 2.346 342 Y HA 0.069 4.619 4.550 0.000 0.000 0.330 342 Y C 0.062 175.952 175.900 -0.018 0.000 1.178 342 Y CA 0.106 58.198 58.100 -0.013 0.000 1.331 342 Y CB 0.732 39.180 38.460 -0.019 0.000 1.253 342 Y HN 0.040 nan 8.280 nan 0.000 0.529 343 T N 3.509 117.502 114.554 -0.936 0.000 2.923 343 T HA 0.333 4.683 4.350 0.000 0.000 0.311 343 T C -2.399 171.776 174.700 -0.876 0.000 1.183 343 T CA -1.811 59.858 62.100 -0.719 0.000 1.020 343 T CB 1.813 70.495 68.868 -0.311 0.000 1.165 343 T HN 0.309 nan 8.240 nan 0.000 0.482 344 P HA -0.185 nan 4.420 nan 0.000 0.216 344 P C 1.933 179.110 177.300 -0.204 0.000 1.150 344 P CA 1.775 64.697 63.100 -0.298 0.000 0.843 344 P CB 0.001 31.622 31.700 -0.132 0.000 0.787 345 S N -1.745 113.845 115.700 -0.183 0.000 2.382 345 S HA 0.026 4.496 4.470 0.000 0.000 0.228 345 S C 1.693 176.227 174.600 -0.110 0.000 1.027 345 S CA 1.229 59.359 58.200 -0.115 0.000 0.991 345 S CB -1.315 61.830 63.200 -0.092 0.000 0.823 345 S HN 0.309 nan 8.310 nan 0.000 0.469 346 G N 0.923 109.629 108.800 -0.158 0.000 2.145 346 G HA2 -0.028 3.932 3.960 0.000 0.000 0.145 346 G HA3 -0.028 3.932 3.960 0.000 0.000 0.145 346 G C -0.353 174.502 174.900 -0.076 0.000 1.017 346 G CA -0.078 44.959 45.100 -0.105 0.000 0.682 346 G HN 0.951 nan 8.290 nan 0.000 0.504 360 N N 2.955 121.642 118.700 -0.021 0.000 2.381 360 N HA -0.048 4.692 4.740 0.000 0.000 0.182 360 N C 1.239 176.763 175.510 0.024 0.000 1.025 360 N CA 1.562 54.600 53.050 -0.021 0.000 0.888 360 N CB -0.111 38.249 38.487 -0.212 0.000 0.965 360 N HN 0.726 nan 8.380 nan 0.000 0.438 361 H N -0.918 118.251 119.070 0.165 0.000 2.546 361 H HA 0.197 4.753 4.556 0.000 0.000 0.277 361 H C 1.359 176.743 175.328 0.093 0.000 1.004 361 H CA 0.938 57.055 56.048 0.114 0.000 1.231 361 H CB -0.112 29.693 29.762 0.071 0.000 1.382 361 H HN 0.346 nan 8.280 nan 0.000 0.580 362 A N 0.021 122.938 122.820 0.162 0.000 2.238 362 A HA 0.100 4.420 4.320 0.000 0.000 0.208 362 A C 0.124 177.575 177.584 -0.221 0.000 1.177 362 A CA 0.108 52.120 52.037 -0.042 0.000 0.804 362 A CB -0.202 18.716 19.000 -0.138 0.000 0.823 362 A HN 0.163 nan 8.150 nan 0.000 0.482 363 Y N 0.000 120.336 120.300 0.061 0.000 2.660 363 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 363 Y CA 0.000 58.134 58.100 0.056 0.000 1.940 363 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758