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 2qut_1_B DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD 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 KYTPSXXXXX 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 0.000 177.094 177.300 -0.344 0.000 1.155 1 P CA 0.000 62.993 63.100 -0.179 0.000 0.800 1 P CB 0.000 31.558 31.700 -0.236 0.000 0.726 2 H N 0.702 119.754 119.070 -0.029 0.000 2.524 2 H HA 0.569 5.126 4.556 0.002 0.000 0.353 2 H C -0.538 174.683 175.328 -0.178 0.000 1.136 2 H CA -0.313 55.673 56.048 -0.104 0.000 1.193 2 H CB 2.629 32.332 29.762 -0.098 0.000 1.558 2 H HN -0.027 nan 8.280 nan 0.000 0.515 3 S N 1.778 117.388 115.700 -0.150 0.000 2.541 3 S HA 0.264 4.735 4.470 0.002 0.000 0.283 3 S C -0.627 173.690 174.600 -0.472 0.000 1.196 3 S CA -0.512 57.547 58.200 -0.235 0.000 1.062 3 S CB 0.375 63.487 63.200 -0.147 0.000 1.009 3 S HN 0.612 nan 8.310 nan 0.000 0.502 4 H N 3.240 122.244 119.070 -0.110 0.000 2.538 4 H HA 0.280 4.837 4.556 0.002 0.000 0.239 4 H C -2.486 172.778 175.328 -0.108 0.000 1.401 4 H CA -1.365 54.630 56.048 -0.088 0.000 1.499 4 H CB 0.256 29.970 29.762 -0.079 0.000 1.624 4 H HN 0.517 nan 8.280 nan 0.000 0.524 5 P HA -0.114 nan 4.420 nan 0.000 0.252 5 P C 0.853 178.141 177.300 -0.020 0.000 1.126 5 P CA 0.366 63.443 63.100 -0.038 0.000 0.777 5 P CB 0.554 32.232 31.700 -0.037 0.000 0.711 6 A N 4.080 126.886 122.820 -0.024 0.000 2.016 6 A HA 0.082 4.403 4.320 0.002 0.000 0.217 6 A C 0.710 178.282 177.584 -0.019 0.000 1.162 6 A CA 1.008 53.046 52.037 0.002 0.000 0.662 6 A CB -0.145 18.882 19.000 0.045 0.000 0.812 6 A HN 0.508 nan 8.150 nan 0.000 0.450 7 L N -0.552 120.638 121.223 -0.054 0.000 2.409 7 L HA 0.410 4.751 4.340 0.002 0.000 0.262 7 L C 0.161 176.967 176.870 -0.106 0.000 0.992 7 L CA -0.828 53.957 54.840 -0.092 0.000 0.817 7 L CB 2.370 44.330 42.059 -0.164 0.000 1.350 7 L HN 0.196 nan 8.230 nan 0.000 0.411 8 T N -2.493 112.005 114.554 -0.093 0.000 2.847 8 T HA 0.350 4.701 4.350 0.002 0.000 0.279 8 T C -2.122 172.512 174.700 -0.110 0.000 0.984 8 T CA -1.755 60.296 62.100 -0.080 0.000 0.988 8 T CB 1.493 70.329 68.868 -0.053 0.000 1.040 8 T HN 0.306 nan 8.240 nan 0.000 0.528 9 P HA -0.037 nan 4.420 nan 0.000 0.218 9 P C 1.151 178.406 177.300 -0.075 0.000 1.148 9 P CA 0.909 63.957 63.100 -0.086 0.000 0.822 9 P CB 0.064 31.733 31.700 -0.051 0.000 0.784 10 E N -0.538 119.628 120.200 -0.056 0.000 2.072 10 E HA -0.159 4.193 4.350 0.002 0.000 0.191 10 E C 2.124 178.699 176.600 -0.042 0.000 0.985 10 E CA 1.163 57.540 56.400 -0.037 0.000 0.801 10 E CB -0.809 28.875 29.700 -0.026 0.000 0.750 10 E HN 0.380 nan 8.360 nan 0.000 0.452 11 Q N 0.370 120.132 119.800 -0.062 0.000 2.119 11 Q HA -0.081 4.260 4.340 0.002 0.000 0.201 11 Q C 2.006 177.951 176.000 -0.092 0.000 0.972 11 Q CA 1.108 56.874 55.803 -0.061 0.000 0.847 11 Q CB -0.071 28.625 28.738 -0.069 0.000 0.903 11 Q HN 0.173 nan 8.270 nan 0.000 0.433 12 K N 0.993 121.271 120.400 -0.204 0.000 2.026 12 K HA -0.186 4.135 4.320 0.002 0.000 0.208 12 K C 2.111 178.700 176.600 -0.018 0.000 1.048 12 K CA 1.254 57.321 56.287 -0.366 0.000 0.929 12 K CB -0.136 31.994 32.500 -0.616 0.000 0.713 12 K HN 0.043 nan 8.250 nan 0.000 0.439 13 K N 1.680 122.074 120.400 -0.009 0.000 2.044 13 K HA -0.267 4.054 4.320 0.002 0.000 0.210 13 K C 2.135 178.774 176.600 0.065 0.000 1.049 13 K CA 1.977 58.290 56.287 0.044 0.000 0.927 13 K CB -0.049 32.458 32.500 0.010 0.000 0.713 13 K HN 0.169 nan 8.250 nan 0.000 0.443 14 E N 0.583 120.809 120.200 0.044 0.000 2.038 14 E HA -0.224 4.127 4.350 0.002 0.000 0.195 14 E C 2.128 178.783 176.600 0.092 0.000 1.000 14 E CA 1.523 57.955 56.400 0.054 0.000 0.803 14 E CB -0.137 29.584 29.700 0.036 0.000 0.750 14 E HN 0.382 nan 8.360 nan 0.000 0.448 15 L N 0.379 121.676 121.223 0.123 0.000 2.017 15 L HA -0.166 4.175 4.340 0.002 0.000 0.208 15 L C 2.863 179.853 176.870 0.199 0.000 1.073 15 L CA 1.290 56.232 54.840 0.169 0.000 0.745 15 L CB -0.549 41.650 42.059 0.233 0.000 0.894 15 L HN 0.198 nan 8.230 nan 0.000 0.432 16 S N -0.283 115.586 115.700 0.281 0.000 2.356 16 S HA -0.215 4.256 4.470 0.002 0.000 0.223 16 S C 1.664 176.441 174.600 0.294 0.000 1.032 16 S CA 1.701 60.077 58.200 0.292 0.000 1.005 16 S CB -0.244 63.138 63.200 0.303 0.000 0.867 16 S HN 0.390 nan 8.310 nan 0.000 0.449 17 D N 1.246 121.739 120.400 0.156 0.000 2.123 17 D HA -0.067 4.574 4.640 0.002 0.000 0.196 17 D C 1.901 178.269 176.300 0.112 0.000 0.992 17 D CA 1.221 55.279 54.000 0.098 0.000 0.833 17 D CB -0.448 40.381 40.800 0.048 0.000 0.954 17 D HN 0.468 nan 8.370 nan 0.000 0.455 18 I N 1.080 121.708 120.570 0.097 0.000 2.142 18 I HA -0.279 3.893 4.170 0.002 0.000 0.240 18 I C 2.496 178.623 176.117 0.017 0.000 1.078 18 I CA 1.155 62.494 61.300 0.065 0.000 1.343 18 I CB -0.288 37.761 38.000 0.082 0.000 1.046 18 I HN -0.065 nan 8.210 nan 0.000 0.405 19 A N 0.194 123.021 122.820 0.012 0.000 1.908 19 A HA -0.276 4.045 4.320 0.002 0.000 0.218 19 A C 2.051 179.544 177.584 -0.152 0.000 1.181 19 A CA 1.969 53.941 52.037 -0.108 0.000 0.627 19 A CB -1.085 17.837 19.000 -0.131 0.000 0.818 19 A HN 0.460 nan 8.150 nan 0.000 0.445 20 H N -0.839 118.193 119.070 -0.064 0.000 2.389 20 H HA 0.009 4.567 4.556 0.002 0.000 0.299 20 H C 2.332 177.618 175.328 -0.070 0.000 1.081 20 H CA 1.590 57.602 56.048 -0.060 0.000 1.345 20 H CB -0.039 29.703 29.762 -0.033 0.000 1.393 20 H HN 0.410 nan 8.280 nan 0.000 0.520 21 R N 0.099 120.630 120.500 0.051 0.000 2.081 21 R HA -0.090 4.251 4.340 0.002 0.000 0.235 21 R C 2.154 178.411 176.300 -0.070 0.000 1.131 21 R CA 1.483 57.582 56.100 -0.001 0.000 0.960 21 R CB -0.268 30.036 30.300 0.006 0.000 0.856 21 R HN 0.342 nan 8.270 nan 0.000 0.436 22 I N 0.697 121.184 120.570 -0.138 0.000 2.226 22 I HA -0.186 3.985 4.170 0.002 0.000 0.245 22 I C 1.755 177.725 176.117 -0.246 0.000 1.100 22 I CA 1.134 62.287 61.300 -0.244 0.000 1.374 22 I CB -0.076 37.666 38.000 -0.430 0.000 1.057 22 I HN 0.052 nan 8.210 nan 0.000 0.413 23 V N -1.441 118.346 119.914 -0.212 0.000 3.099 23 V HA 0.556 4.677 4.120 0.002 0.000 0.356 23 V C 0.837 176.861 176.094 -0.116 0.000 1.364 23 V CA -0.791 61.389 62.300 -0.200 0.000 1.229 23 V CB -1.016 30.677 31.823 -0.216 0.000 1.227 23 V HN 0.158 nan 8.190 nan 0.000 0.493 24 A N 1.541 124.313 122.820 -0.079 0.000 2.507 24 A HA 0.472 4.793 4.320 0.002 0.000 0.235 24 A C -1.937 175.629 177.584 -0.031 0.000 1.070 24 A CA -0.691 51.328 52.037 -0.030 0.000 0.768 24 A CB -0.674 18.315 19.000 -0.018 0.000 1.011 24 A HN 0.513 nan 8.150 nan 0.000 0.502 25 P HA 0.136 nan 4.420 nan 0.000 0.261 25 P C 1.038 178.341 177.300 0.006 0.000 1.165 25 P CA 2.187 65.288 63.100 0.003 0.000 0.759 25 P CB 0.282 31.988 31.700 0.010 0.000 0.772 26 G N 1.895 110.708 108.800 0.021 0.000 2.184 26 G HA2 -0.275 3.686 3.960 0.002 0.000 0.264 26 G HA3 -0.275 3.686 3.960 0.002 0.000 0.264 26 G C 0.033 174.962 174.900 0.048 0.000 0.975 26 G CA 0.032 45.158 45.100 0.043 0.000 0.642 26 G HN 0.543 nan 8.290 nan 0.000 0.536 27 K N 0.087 120.476 120.400 -0.019 0.000 2.156 27 K HA 0.663 4.984 4.320 0.002 0.000 0.254 27 K C 0.518 176.915 176.600 -0.337 0.000 0.950 27 K CA -0.140 56.090 56.287 -0.096 0.000 0.849 27 K CB 2.004 34.439 32.500 -0.109 0.000 1.100 27 K HN 0.332 nan 8.250 nan 0.000 0.434 28 G N 1.212 109.619 108.800 -0.656 0.000 2.921 28 G HA2 0.648 4.609 3.960 0.002 0.000 0.291 28 G HA3 0.648 4.609 3.960 0.002 0.000 0.291 28 G C -1.198 173.118 174.900 -0.973 0.000 1.370 28 G CA -0.786 43.322 45.100 -1.653 0.000 0.847 28 G HN 0.446 nan 8.290 nan 0.000 0.532 29 I N 0.272 120.297 120.570 -0.908 0.000 2.474 29 I HA 0.349 4.520 4.170 0.002 0.000 0.294 29 I C -0.960 175.161 176.117 0.007 0.000 1.005 29 I CA -0.798 60.326 61.300 -0.293 0.000 1.113 29 I CB 2.153 40.026 38.000 -0.212 0.000 1.289 29 I HN 0.283 nan 8.210 nan 0.000 0.436 30 L N 6.757 128.047 121.223 0.112 0.000 2.255 30 L HA 0.613 4.955 4.340 0.002 0.000 0.289 30 L C 0.043 176.982 176.870 0.114 0.000 1.046 30 L CA -0.116 54.833 54.840 0.181 0.000 0.816 30 L CB 0.877 43.032 42.059 0.160 0.000 1.197 30 L HN 0.661 nan 8.230 nan 0.000 0.427 31 A N 4.959 127.859 122.820 0.133 0.000 2.506 31 A HA 0.701 5.022 4.320 0.002 0.000 0.320 31 A C 0.561 178.172 177.584 0.045 0.000 1.424 31 A CA 0.122 52.218 52.037 0.098 0.000 1.044 31 A CB -0.007 19.070 19.000 0.128 0.000 1.140 31 A HN 1.091 nan 8.150 nan 0.000 0.538 32 A N 2.845 125.660 122.820 -0.008 0.000 2.701 32 A HA 0.342 4.663 4.320 0.002 0.000 0.297 32 A C 0.520 178.090 177.584 -0.023 0.000 1.197 32 A CA 0.135 52.140 52.037 -0.054 0.000 0.963 32 A CB -0.084 18.815 19.000 -0.169 0.000 1.175 32 A HN 0.731 nan 8.150 nan 0.000 0.531 33 D N -0.158 120.250 120.400 0.013 0.000 2.434 33 D HA 0.049 4.690 4.640 0.002 0.000 0.232 33 D C -0.526 175.782 176.300 0.013 0.000 1.166 33 D CA -0.106 53.931 54.000 0.061 0.000 0.830 33 D CB -0.041 40.797 40.800 0.063 0.000 0.960 33 D HN 0.342 nan 8.370 nan 0.000 0.497 34 E N 1.151 121.318 120.200 -0.055 0.000 2.417 34 E HA 0.110 4.461 4.350 0.002 0.000 0.261 34 E C 0.669 177.002 176.600 -0.445 0.000 1.000 34 E CA -0.138 56.165 56.400 -0.162 0.000 0.919 34 E CB 0.744 30.391 29.700 -0.088 0.000 0.955 34 E HN 0.287 nan 8.360 nan 0.000 0.455 35 S N 1.855 117.165 115.700 -0.650 0.000 2.606 35 S HA 0.038 4.509 4.470 0.002 0.000 0.257 35 S C 1.097 175.290 174.600 -0.678 0.000 1.327 35 S CA -0.247 57.203 58.200 -1.249 0.000 0.984 35 S CB 0.888 63.657 63.200 -0.719 0.000 0.941 35 S HN 0.511 nan 8.310 nan 0.000 0.576 36 T N 1.391 115.616 114.554 -0.547 0.000 2.665 36 T HA -0.046 4.305 4.350 0.002 0.000 0.268 36 T C 2.013 176.635 174.700 -0.131 0.000 1.035 36 T CA 1.795 63.787 62.100 -0.180 0.000 1.151 36 T CB -1.244 67.610 68.868 -0.024 0.000 0.862 36 T HN 0.872 nan 8.240 nan 0.000 0.438 37 G N 0.190 108.908 108.800 -0.136 0.000 2.422 37 G HA2 -0.159 3.802 3.960 0.002 0.000 0.218 37 G HA3 -0.159 3.802 3.960 0.002 0.000 0.218 37 G C 1.831 176.672 174.900 -0.099 0.000 1.140 37 G CA 1.105 46.150 45.100 -0.092 0.000 0.775 37 G HN 0.525 nan 8.290 nan 0.000 0.545 38 S N 0.030 115.644 115.700 -0.143 0.000 2.362 38 S HA -0.052 4.419 4.470 0.002 0.000 0.221 38 S C 2.259 176.805 174.600 -0.090 0.000 1.032 38 S CA 0.896 59.026 58.200 -0.117 0.000 0.973 38 S CB -0.215 62.897 63.200 -0.145 0.000 0.849 38 S HN 0.164 nan 8.310 nan 0.000 0.465 39 I N 2.248 122.757 120.570 -0.101 0.000 2.614 39 I HA 0.073 4.244 4.170 0.002 0.000 0.258 39 I C 2.210 178.304 176.117 -0.038 0.000 1.189 39 I CA 0.870 62.140 61.300 -0.050 0.000 1.462 39 I CB -0.832 37.154 38.000 -0.024 0.000 1.092 39 I HN 0.323 nan 8.210 nan 0.000 0.442 40 A N 0.824 123.617 122.820 -0.044 0.000 1.908 40 A HA -0.231 4.090 4.320 0.002 0.000 0.218 40 A C 2.255 179.817 177.584 -0.036 0.000 1.181 40 A CA 1.880 53.898 52.037 -0.032 0.000 0.627 40 A CB -0.561 18.419 19.000 -0.033 0.000 0.818 40 A HN 0.415 nan 8.150 nan 0.000 0.445 41 K N -0.376 119.999 120.400 -0.042 0.000 2.057 41 K HA -0.092 4.229 4.320 0.002 0.000 0.206 41 K C 1.969 178.543 176.600 -0.044 0.000 1.050 41 K CA 0.946 57.209 56.287 -0.041 0.000 0.935 41 K CB -0.506 31.969 32.500 -0.041 0.000 0.715 41 K HN 0.354 nan 8.250 nan 0.000 0.439 42 R N 1.298 121.771 120.500 -0.046 0.000 2.080 42 R HA -0.025 4.316 4.340 0.002 0.000 0.236 42 R C 2.601 178.858 176.300 -0.073 0.000 1.137 42 R CA 1.114 57.180 56.100 -0.057 0.000 0.943 42 R CB -1.123 29.141 30.300 -0.061 0.000 0.846 42 R HN 0.258 nan 8.270 nan 0.000 0.431 43 L N 0.746 121.931 121.223 -0.063 0.000 2.093 43 L HA -0.149 4.192 4.340 0.002 0.000 0.208 43 L C 2.812 179.638 176.870 -0.074 0.000 1.085 43 L CA 1.226 56.031 54.840 -0.059 0.000 0.755 43 L CB -0.492 41.561 42.059 -0.009 0.000 0.904 43 L HN 0.281 nan 8.230 nan 0.000 0.435 44 Q N 0.285 120.051 119.800 -0.057 0.000 2.167 44 Q HA -0.184 4.158 4.340 0.002 0.000 0.202 44 Q C 2.306 178.270 176.000 -0.059 0.000 0.970 44 Q CA 1.753 57.523 55.803 -0.055 0.000 0.855 44 Q CB 0.065 28.778 28.738 -0.042 0.000 0.911 44 Q HN 0.562 nan 8.270 nan 0.000 0.438 45 S N 0.366 116.032 115.700 -0.056 0.000 2.469 45 S HA -0.116 4.355 4.470 0.002 0.000 0.238 45 S C 1.566 176.129 174.600 -0.061 0.000 0.998 45 S CA 0.983 59.152 58.200 -0.051 0.000 0.957 45 S CB -0.501 62.673 63.200 -0.042 0.000 0.764 45 S HN 0.602 nan 8.310 nan 0.000 0.514 46 I N -3.102 117.417 120.570 -0.084 0.000 3.936 46 I HA 0.594 4.766 4.170 0.002 0.000 0.330 46 I C 0.898 176.930 176.117 -0.142 0.000 1.509 46 I CA -0.271 60.962 61.300 -0.111 0.000 1.126 46 I CB -0.297 37.622 38.000 -0.135 0.000 1.115 46 I HN 0.201 nan 8.210 nan 0.000 0.424 47 G N 2.070 110.803 108.800 -0.112 0.000 2.338 47 G HA2 -0.228 3.733 3.960 0.002 0.000 0.296 47 G HA3 -0.228 3.733 3.960 0.002 0.000 0.296 47 G C -0.072 174.742 174.900 -0.144 0.000 1.040 47 G CA 0.682 45.716 45.100 -0.110 0.000 1.004 47 G HN 0.514 nan 8.290 nan 0.000 0.509 48 T N -0.233 114.231 114.554 -0.150 0.000 2.824 48 T HA 0.450 4.801 4.350 0.002 0.000 0.282 48 T C 0.077 174.726 174.700 -0.085 0.000 0.993 48 T CA -0.581 61.418 62.100 -0.168 0.000 0.967 48 T CB 2.082 70.781 68.868 -0.282 0.000 0.960 48 T HN 0.414 nan 8.240 nan 0.000 0.441 49 E N 2.305 122.469 120.200 -0.061 0.000 2.415 49 E HA -0.007 4.344 4.350 0.002 0.000 0.263 49 E C 0.070 176.678 176.600 0.014 0.000 0.995 49 E CA -0.249 56.137 56.400 -0.022 0.000 0.915 49 E CB 0.347 30.037 29.700 -0.016 0.000 0.951 49 E HN 0.417 nan 8.360 nan 0.000 0.449 50 N N 3.695 122.405 118.700 0.018 0.000 2.671 50 N HA 0.000 4.741 4.740 0.002 0.000 0.274 50 N C -1.237 174.308 175.510 0.057 0.000 1.188 50 N CA -0.056 53.019 53.050 0.042 0.000 1.065 50 N CB 0.158 38.658 38.487 0.022 0.000 1.415 50 N HN 0.402 nan 8.380 nan 0.000 0.511 51 T N -1.368 113.235 114.554 0.081 0.000 2.940 51 T HA 0.264 4.615 4.350 0.002 0.000 0.288 51 T C 0.996 175.767 174.700 0.120 0.000 1.033 51 T CA -0.834 61.318 62.100 0.086 0.000 1.033 51 T CB 1.679 70.592 68.868 0.076 0.000 1.079 51 T HN 0.392 nan 8.240 nan 0.000 0.496 52 E N 0.175 120.445 120.200 0.116 0.000 2.085 52 E HA -0.261 4.090 4.350 0.002 0.000 0.194 52 E C 1.750 178.450 176.600 0.166 0.000 0.994 52 E CA 1.648 58.132 56.400 0.140 0.000 0.801 52 E CB -0.047 29.727 29.700 0.124 0.000 0.743 52 E HN 0.782 nan 8.360 nan 0.000 0.453 53 E N 0.944 121.234 120.200 0.150 0.000 2.051 53 E HA -0.190 4.161 4.350 0.002 0.000 0.192 53 E C 1.741 178.491 176.600 0.250 0.000 0.991 53 E CA 1.720 58.226 56.400 0.177 0.000 0.799 53 E CB -0.281 29.496 29.700 0.129 0.000 0.748 53 E HN 0.245 nan 8.360 nan 0.000 0.449 54 N N 0.315 119.161 118.700 0.245 0.000 2.166 54 N HA -0.098 4.643 4.740 0.002 0.000 0.186 54 N C 1.770 177.521 175.510 0.402 0.000 1.019 54 N CA 1.038 54.312 53.050 0.373 0.000 0.856 54 N CB -0.206 38.467 38.487 0.310 0.000 0.993 54 N HN 0.219 nan 8.380 nan 0.000 0.426 55 R N 0.589 121.259 120.500 0.284 0.000 2.075 55 R HA 0.028 4.369 4.340 0.002 0.000 0.232 55 R C 2.250 178.684 176.300 0.223 0.000 1.126 55 R CA 0.641 56.890 56.100 0.247 0.000 0.963 55 R CB -0.157 30.260 30.300 0.195 0.000 0.858 55 R HN 0.216 nan 8.270 nan 0.000 0.435 56 R N 0.238 120.892 120.500 0.257 0.000 2.081 56 R HA -0.159 4.182 4.340 0.002 0.000 0.235 56 R C 2.060 178.519 176.300 0.266 0.000 1.131 56 R CA 1.467 57.749 56.100 0.303 0.000 0.960 56 R CB -0.288 30.189 30.300 0.297 0.000 0.856 56 R HN 0.128 nan 8.270 nan 0.000 0.436 57 F N 0.394 120.418 119.950 0.124 0.000 2.102 57 F HA -0.256 4.272 4.527 0.002 0.000 0.298 57 F C 2.130 177.815 175.800 -0.191 0.000 1.105 57 F CA 1.683 59.706 58.000 0.039 0.000 1.239 57 F CB -0.695 38.387 39.000 0.137 0.000 0.991 57 F HN 0.071 nan 8.300 nan 0.000 0.474 58 Y N 1.148 121.247 120.300 -0.334 0.000 2.128 58 Y HA -0.243 4.308 4.550 0.002 0.000 0.284 58 Y C 2.464 178.035 175.900 -0.549 0.000 1.154 58 Y CA 1.885 59.544 58.100 -0.735 0.000 1.149 58 Y CB -0.664 37.461 38.460 -0.559 0.000 0.976 58 Y HN -0.095 nan 8.280 nan 0.000 0.505 59 R N 0.456 120.641 120.500 -0.524 0.000 2.096 59 R HA -0.166 4.175 4.340 0.002 0.000 0.235 59 R C 2.443 178.256 176.300 -0.812 0.000 1.127 59 R CA 1.691 57.359 56.100 -0.719 0.000 0.968 59 R CB -0.911 29.019 30.300 -0.617 0.000 0.861 59 R HN 0.626 nan 8.270 nan 0.000 0.440 60 Q N 0.337 119.789 119.800 -0.580 0.000 2.084 60 Q HA -0.155 4.187 4.340 0.002 0.000 0.202 60 Q C 2.013 177.727 176.000 -0.476 0.000 0.978 60 Q CA 1.602 57.190 55.803 -0.359 0.000 0.844 60 Q CB -0.235 28.451 28.738 -0.087 0.000 0.898 60 Q HN 0.429 nan 8.270 nan 0.000 0.426 61 L N 0.320 121.138 121.223 -0.675 0.000 2.043 61 L HA -0.240 4.102 4.340 0.002 0.000 0.212 61 L C 2.163 178.726 176.870 -0.512 0.000 1.075 61 L CA 1.362 55.824 54.840 -0.630 0.000 0.752 61 L CB -0.160 41.436 42.059 -0.772 0.000 0.891 61 L HN 0.359 nan 8.230 nan 0.000 0.432 62 L N -0.818 119.991 121.223 -0.689 0.000 2.068 62 L HA -0.189 4.152 4.340 0.002 0.000 0.204 62 L C 2.458 179.032 176.870 -0.493 0.000 1.076 62 L CA 0.946 55.334 54.840 -0.754 0.000 0.753 62 L CB -0.445 41.025 42.059 -0.982 0.000 0.910 62 L HN 0.284 nan 8.230 nan 0.000 0.439 63 L N -0.389 120.565 121.223 -0.449 0.000 2.275 63 L HA -0.097 4.244 4.340 0.002 0.000 0.215 63 L C 1.855 178.652 176.870 -0.122 0.000 1.119 63 L CA 1.343 56.022 54.840 -0.269 0.000 0.790 63 L CB -0.791 41.057 42.059 -0.352 0.000 0.919 63 L HN 0.426 nan 8.230 nan 0.000 0.443 64 T N -2.811 111.664 114.554 -0.131 0.000 3.243 64 T HA 0.533 4.884 4.350 0.002 0.000 0.264 64 T C 0.552 175.233 174.700 -0.032 0.000 1.000 64 T CA -0.228 61.838 62.100 -0.056 0.000 0.901 64 T CB 0.052 68.889 68.868 -0.052 0.000 1.083 64 T HN 0.148 nan 8.240 nan 0.000 0.559 65 A N 2.184 125.010 122.820 0.009 0.000 2.386 65 A HA 0.475 4.796 4.320 0.002 0.000 0.246 65 A C 0.538 178.145 177.584 0.037 0.000 1.089 65 A CA -0.472 51.600 52.037 0.060 0.000 0.790 65 A CB -0.196 18.928 19.000 0.207 0.000 1.042 65 A HN 0.779 nan 8.150 nan 0.000 0.497 66 D N -0.104 120.311 120.400 0.024 0.000 2.364 66 D HA 0.010 4.651 4.640 0.002 0.000 0.236 66 D C 0.087 176.391 176.300 0.007 0.000 1.221 66 D CA 0.055 54.062 54.000 0.012 0.000 0.891 66 D CB 0.352 41.156 40.800 0.007 0.000 1.190 66 D HN 0.427 nan 8.370 nan 0.000 0.449 67 D N -0.121 120.282 120.400 0.005 0.000 2.389 67 D HA -0.136 4.505 4.640 0.002 0.000 0.221 67 D C 1.613 177.910 176.300 -0.005 0.000 0.974 67 D CA 0.581 54.583 54.000 0.003 0.000 0.923 67 D CB -0.093 40.710 40.800 0.004 0.000 0.892 67 D HN 0.450 nan 8.370 nan 0.000 0.518 68 R N 0.354 120.846 120.500 -0.015 0.000 2.193 68 R HA -0.076 4.265 4.340 0.002 0.000 0.229 68 R C 2.281 178.555 176.300 -0.044 0.000 1.110 68 R CA 0.683 56.767 56.100 -0.027 0.000 0.988 68 R CB -0.033 30.247 30.300 -0.034 0.000 0.871 68 R HN 0.234 nan 8.270 nan 0.000 0.458 69 V N -2.141 117.742 119.914 -0.050 0.000 3.235 69 V HA 0.001 4.122 4.120 0.002 0.000 0.259 69 V C 1.206 177.293 176.094 -0.012 0.000 1.133 69 V CA 0.932 63.191 62.300 -0.069 0.000 1.128 69 V CB -0.290 31.476 31.823 -0.096 0.000 0.757 69 V HN 0.055 nan 8.190 nan 0.000 0.469 70 N N 2.204 120.904 118.700 0.000 0.000 2.037 70 N HA -0.106 4.635 4.740 0.002 0.000 0.196 70 N C -0.637 174.878 175.510 0.008 0.000 1.034 70 N CA 2.616 55.672 53.050 0.010 0.000 0.861 70 N CB -1.829 36.663 38.487 0.008 0.000 1.039 70 N HN 0.466 nan 8.380 nan 0.000 0.427 71 P HA 0.124 nan 4.420 nan 0.000 0.233 71 P C 0.504 177.814 177.300 0.018 0.000 1.167 71 P CA 0.641 63.745 63.100 0.007 0.000 0.770 71 P CB 0.131 31.834 31.700 0.005 0.000 0.837 72 C N -1.426 117.889 119.300 0.026 0.000 2.551 72 C HA 0.179 4.641 4.460 0.002 0.000 0.277 72 C C 1.019 176.074 174.990 0.108 0.000 1.349 72 C CA 0.026 59.090 59.018 0.077 0.000 1.750 72 C CB -0.499 27.267 27.740 0.042 0.000 2.058 72 C HN 0.091 nan 8.230 nan 0.000 0.518 73 I N 2.035 122.637 120.570 0.053 0.000 2.330 73 I HA 0.272 4.443 4.170 0.002 0.000 0.286 73 I C 1.309 177.411 176.117 -0.026 0.000 1.025 73 I CA 0.164 61.482 61.300 0.030 0.000 1.197 73 I CB 0.275 38.326 38.000 0.084 0.000 1.358 73 I HN 0.250 nan 8.210 nan 0.000 0.467 74 G N 4.616 113.353 108.800 -0.104 0.000 2.603 74 G HA2 0.339 4.300 3.960 0.002 0.000 0.214 74 G HA3 0.339 4.300 3.960 0.002 0.000 0.214 74 G C 0.612 175.458 174.900 -0.090 0.000 1.140 74 G CA 0.336 45.371 45.100 -0.109 0.000 0.800 74 G HN 0.722 nan 8.290 nan 0.000 0.533 75 G N -1.483 107.268 108.800 -0.081 0.000 2.698 75 G HA2 0.487 4.448 3.960 0.002 0.000 0.293 75 G HA3 0.487 4.448 3.960 0.002 0.000 0.293 75 G C -2.132 172.855 174.900 0.145 0.000 1.437 75 G CA -0.389 44.741 45.100 0.050 0.000 0.852 75 G HN 0.352 nan 8.290 nan 0.000 0.499 76 V N 1.427 121.498 119.914 0.262 0.000 2.569 76 V HA 0.425 4.546 4.120 0.002 0.000 0.301 76 V C -0.237 175.909 176.094 0.086 0.000 1.044 76 V CA -0.561 61.819 62.300 0.133 0.000 0.874 76 V CB 1.534 33.365 31.823 0.015 0.000 1.002 76 V HN 0.676 nan 8.190 nan 0.000 0.424 77 I N 5.815 126.430 120.570 0.076 0.000 2.342 77 I HA 0.468 4.639 4.170 0.002 0.000 0.291 77 I C -0.373 175.689 176.117 -0.092 0.000 1.010 77 I CA -0.186 61.079 61.300 -0.059 0.000 1.308 77 I CB 1.001 39.034 38.000 0.055 0.000 1.400 77 I HN 0.345 nan 8.210 nan 0.000 0.488 78 L N 5.244 126.371 121.223 -0.161 0.000 2.303 78 L HA 0.540 4.881 4.340 0.002 0.000 0.266 78 L C -0.573 176.278 176.870 -0.032 0.000 1.011 78 L CA -0.815 53.962 54.840 -0.105 0.000 0.818 78 L CB 2.103 44.065 42.059 -0.161 0.000 1.326 78 L HN 0.397 nan 8.230 nan 0.000 0.435 79 F N -0.418 119.473 119.950 -0.098 0.000 2.377 79 F HA 0.267 4.795 4.527 0.002 0.000 0.328 79 F C 1.397 177.207 175.800 0.017 0.000 1.094 79 F CA -0.103 57.878 58.000 -0.031 0.000 1.093 79 F CB 0.902 39.907 39.000 0.010 0.000 1.214 79 F HN 0.535 nan 8.300 nan 0.000 0.518 80 H N 1.887 120.427 119.070 -0.884 0.000 2.272 80 H HA -0.269 4.288 4.556 0.002 0.000 0.289 80 H C 2.182 177.424 175.328 -0.144 0.000 1.100 80 H CA 2.795 58.563 56.048 -0.466 0.000 1.209 80 H CB -0.169 29.290 29.762 -0.505 0.000 1.348 80 H HN 0.833 nan 8.280 nan 0.000 0.481 81 E N -1.050 119.119 120.200 -0.052 0.000 2.065 81 E HA -0.242 4.109 4.350 0.002 0.000 0.201 81 E C 1.984 178.698 176.600 0.189 0.000 1.016 81 E CA 2.274 58.802 56.400 0.213 0.000 0.818 81 E CB -0.167 29.754 29.700 0.367 0.000 0.749 81 E HN 0.651 nan 8.360 nan 0.000 0.453 82 T N 1.397 116.058 114.554 0.178 0.000 2.833 82 T HA -0.152 4.199 4.350 0.002 0.000 0.269 82 T C 1.768 176.534 174.700 0.109 0.000 1.054 82 T CA 1.006 63.219 62.100 0.188 0.000 1.135 82 T CB -0.261 68.659 68.868 0.087 0.000 0.869 82 T HN 0.146 nan 8.240 nan 0.000 0.466 83 L N 0.308 121.443 121.223 -0.146 0.000 2.265 83 L HA -0.025 4.316 4.340 0.002 0.000 0.215 83 L C 0.989 177.503 176.870 -0.594 0.000 1.117 83 L CA 1.579 56.169 54.840 -0.417 0.000 0.782 83 L CB -0.538 41.103 42.059 -0.696 0.000 0.914 83 L HN 0.286 nan 8.230 nan 0.000 0.441 84 Y N -1.109 119.159 120.300 -0.054 0.000 2.607 84 Y HA 0.357 4.908 4.550 0.002 0.000 0.266 84 Y C 0.805 176.676 175.900 -0.049 0.000 1.178 84 Y CA -0.619 57.444 58.100 -0.060 0.000 1.226 84 Y CB -0.139 38.266 38.460 -0.091 0.000 1.144 84 Y HN 0.245 nan 8.280 nan 0.000 0.528 85 Q N 0.407 120.230 119.800 0.038 0.000 2.195 85 Q HA 0.522 4.863 4.340 0.002 0.000 0.250 85 Q C -0.577 175.076 176.000 -0.579 0.000 0.988 85 Q CA -0.918 54.817 55.803 -0.113 0.000 0.911 85 Q CB 1.896 30.696 28.738 0.103 0.000 1.258 85 Q HN 0.128 nan 8.270 nan 0.000 0.475 86 K N -0.155 119.840 120.400 -0.675 0.000 2.395 86 K HA 0.685 5.006 4.320 0.002 0.000 0.247 86 K C -1.024 175.083 176.600 -0.821 0.000 0.973 86 K CA -0.711 55.124 56.287 -0.753 0.000 0.828 86 K CB 1.930 34.237 32.500 -0.321 0.000 1.272 86 K HN 0.628 nan 8.250 nan 0.000 0.439 87 A N 0.625 123.088 122.820 -0.595 0.000 2.249 87 A HA 0.127 4.448 4.320 0.002 0.000 0.281 87 A C 0.338 177.870 177.584 -0.086 0.000 1.127 87 A CA -0.184 51.739 52.037 -0.189 0.000 0.833 87 A CB 0.049 19.049 19.000 -0.000 0.000 1.140 87 A HN 0.823 nan 8.150 nan 0.000 0.502 88 D N 0.061 120.464 120.400 0.005 0.000 2.221 88 D HA -0.136 4.505 4.640 0.002 0.000 0.204 88 D C 0.782 177.086 176.300 0.006 0.000 0.982 88 D CA 1.767 55.784 54.000 0.029 0.000 0.857 88 D CB -0.211 40.633 40.800 0.073 0.000 0.934 88 D HN 0.704 nan 8.370 nan 0.000 0.475 89 D N -1.133 119.263 120.400 -0.007 0.000 2.328 89 D HA 0.131 4.773 4.640 0.002 0.000 0.226 89 D C 1.542 177.825 176.300 -0.027 0.000 1.066 89 D CA 0.647 54.641 54.000 -0.009 0.000 0.861 89 D CB -0.148 40.650 40.800 -0.004 0.000 0.912 89 D HN 0.175 nan 8.370 nan 0.000 0.521 90 G N 0.261 109.030 108.800 -0.051 0.000 2.205 90 G HA2 -0.346 3.615 3.960 0.002 0.000 0.261 90 G HA3 -0.346 3.615 3.960 0.002 0.000 0.261 90 G C 0.298 175.146 174.900 -0.086 0.000 0.980 90 G CA -0.079 44.982 45.100 -0.064 0.000 0.632 90 G HN 0.456 nan 8.290 nan 0.000 0.533 91 R N 1.800 122.247 120.500 -0.089 0.000 2.347 91 R HA 0.360 4.701 4.340 0.002 0.000 0.304 91 R C -2.172 174.032 176.300 -0.160 0.000 1.072 91 R CA -1.384 54.664 56.100 -0.087 0.000 0.980 91 R CB 0.737 31.010 30.300 -0.045 0.000 0.986 91 R HN 0.201 nan 8.270 nan 0.000 0.448 92 P HA -0.067 nan 4.420 nan 0.000 0.269 92 P C 0.257 177.484 177.300 -0.123 0.000 1.209 92 P CA 0.011 62.996 63.100 -0.192 0.000 0.776 92 P CB 0.429 32.067 31.700 -0.104 0.000 0.876 93 F N 2.832 122.735 119.950 -0.079 0.000 2.154 93 F HA -0.111 4.417 4.527 0.002 0.000 0.301 93 F C -0.425 175.314 175.800 -0.100 0.000 1.087 93 F CA 1.634 59.577 58.000 -0.095 0.000 1.274 93 F CB -2.857 36.076 39.000 -0.113 0.000 1.009 93 F HN 0.383 nan 8.300 nan 0.000 0.485 94 P HA -0.206 nan 4.420 nan 0.000 0.217 94 P C 1.693 178.995 177.300 0.004 0.000 1.150 94 P CA 1.622 64.715 63.100 -0.011 0.000 0.832 94 P CB -0.159 31.498 31.700 -0.072 0.000 0.787 95 Q N -0.242 119.561 119.800 0.005 0.000 2.123 95 Q HA -0.107 4.234 4.340 0.002 0.000 0.199 95 Q C 1.862 177.875 176.000 0.021 0.000 0.966 95 Q CA 1.334 57.141 55.803 0.005 0.000 0.845 95 Q CB -0.415 28.318 28.738 -0.007 0.000 0.907 95 Q HN 0.009 nan 8.270 nan 0.000 0.439 96 V N 1.171 121.113 119.914 0.046 0.000 2.255 96 V HA -0.310 3.811 4.120 0.002 0.000 0.247 96 V C 2.335 178.452 176.094 0.039 0.000 1.051 96 V CA 1.895 64.230 62.300 0.058 0.000 1.018 96 V CB -0.538 31.362 31.823 0.128 0.000 0.641 96 V HN 0.398 nan 8.190 nan 0.000 0.445 97 I N -0.442 120.149 120.570 0.036 0.000 2.127 97 I HA -0.311 3.860 4.170 0.002 0.000 0.241 97 I C 2.608 178.738 176.117 0.022 0.000 1.075 97 I CA 1.865 63.175 61.300 0.018 0.000 1.334 97 I CB -0.471 37.531 38.000 0.004 0.000 1.040 97 I HN 0.273 nan 8.210 nan 0.000 0.405 98 K N 0.591 121.003 120.400 0.020 0.000 2.057 98 K HA -0.171 4.150 4.320 0.002 0.000 0.207 98 K C 2.215 178.825 176.600 0.018 0.000 1.049 98 K CA 1.895 58.194 56.287 0.020 0.000 0.931 98 K CB -0.302 32.208 32.500 0.016 0.000 0.714 98 K HN 0.425 nan 8.250 nan 0.000 0.440 99 S N 1.126 116.836 115.700 0.017 0.000 2.469 99 S HA -0.105 4.366 4.470 0.002 0.000 0.238 99 S C 1.408 176.017 174.600 0.015 0.000 0.998 99 S CA 1.010 59.219 58.200 0.014 0.000 0.957 99 S CB -0.094 63.115 63.200 0.013 0.000 0.764 99 S HN 0.220 nan 8.310 nan 0.000 0.514 100 K N 0.614 121.024 120.400 0.018 0.000 2.410 100 K HA 0.332 4.653 4.320 0.002 0.000 0.200 100 K C 1.031 177.642 176.600 0.017 0.000 1.023 100 K CA 0.298 56.595 56.287 0.018 0.000 1.149 100 K CB 0.113 32.626 32.500 0.022 0.000 0.859 100 K HN 0.497 nan 8.250 nan 0.000 0.514 101 G N 1.018 109.828 108.800 0.016 0.000 2.143 101 G HA2 -0.229 3.732 3.960 0.002 0.000 0.249 101 G HA3 -0.229 3.732 3.960 0.002 0.000 0.249 101 G C 0.251 175.161 174.900 0.017 0.000 0.981 101 G CA -0.136 44.973 45.100 0.014 0.000 0.665 101 G HN 0.474 nan 8.290 nan 0.000 0.528 102 G N -1.108 107.707 108.800 0.025 0.000 2.410 102 G HA2 0.694 4.655 3.960 0.002 0.000 0.330 102 G HA3 0.694 4.655 3.960 0.002 0.000 0.330 102 G C -0.117 174.818 174.900 0.058 0.000 1.142 102 G CA -0.140 44.981 45.100 0.035 0.000 0.902 102 G HN 0.846 nan 8.290 nan 0.000 0.491 103 V N 0.987 120.957 119.914 0.094 0.000 2.567 103 V HA 0.278 4.399 4.120 0.002 0.000 0.289 103 V C 0.297 176.543 176.094 0.254 0.000 1.049 103 V CA -0.597 61.801 62.300 0.164 0.000 0.969 103 V CB 1.602 33.534 31.823 0.181 0.000 0.995 103 V HN 0.469 nan 8.190 nan 0.000 0.471 104 V N 3.719 123.710 119.914 0.128 0.000 2.465 104 V HA 0.683 4.804 4.120 0.002 0.000 0.279 104 V C 0.753 176.600 176.094 -0.411 0.000 1.045 104 V CA 0.057 62.324 62.300 -0.056 0.000 0.938 104 V CB 1.225 32.990 31.823 -0.098 0.000 0.986 104 V HN 1.019 nan 8.190 nan 0.000 0.467 105 G N 3.644 111.918 108.800 -0.877 0.000 2.473 105 G HA2 0.732 4.693 3.960 0.002 0.000 0.321 105 G HA3 0.732 4.693 3.960 0.002 0.000 0.321 105 G C -1.585 172.829 174.900 -0.810 0.000 1.200 105 G CA -0.556 43.491 45.100 -1.756 0.000 0.963 105 G HN 0.596 nan 8.290 nan 0.000 0.483 106 I N 0.125 120.299 120.570 -0.661 0.000 2.534 106 I HA 0.422 4.593 4.170 0.002 0.000 0.288 106 I C -0.247 175.692 176.117 -0.298 0.000 1.077 106 I CA -1.208 59.792 61.300 -0.500 0.000 1.051 106 I CB 1.956 39.485 38.000 -0.786 0.000 1.234 106 I HN 0.344 nan 8.210 nan 0.000 0.425 107 K N 6.526 126.821 120.400 -0.174 0.000 2.339 107 K HA 0.289 4.610 4.320 0.002 0.000 0.286 107 K C 0.322 176.902 176.600 -0.032 0.000 1.050 107 K CA 0.154 56.415 56.287 -0.043 0.000 0.956 107 K CB 1.003 33.526 32.500 0.039 0.000 0.990 107 K HN 0.639 nan 8.250 nan 0.000 0.475 108 V N 0.161 120.103 119.914 0.046 0.000 3.477 108 V HA 0.091 4.212 4.120 0.002 0.000 0.297 108 V C 0.212 176.334 176.094 0.047 0.000 1.433 108 V CA -0.033 62.351 62.300 0.141 0.000 1.052 108 V CB -0.455 31.569 31.823 0.334 0.000 0.895 108 V HN 0.786 nan 8.190 nan 0.000 0.438 109 D N 0.721 120.977 120.400 -0.240 0.000 2.358 109 D HA 0.226 4.868 4.640 0.002 0.000 0.244 109 D C 0.219 176.274 176.300 -0.408 0.000 1.163 109 D CA -0.325 53.207 54.000 -0.780 0.000 0.945 109 D CB 0.743 40.661 40.800 -1.471 0.000 1.152 109 D HN 0.237 nan 8.370 nan 0.000 0.451 110 K N 0.714 120.861 120.400 -0.421 0.000 2.861 110 K HA 0.433 4.754 4.320 0.002 0.000 0.210 110 K C 0.100 176.589 176.600 -0.185 0.000 1.112 110 K CA -0.349 55.825 56.287 -0.189 0.000 1.076 110 K CB 0.554 32.996 32.500 -0.096 0.000 0.853 110 K HN 0.748 nan 8.250 nan 0.000 0.463 111 G N 0.733 109.379 108.800 -0.257 0.000 2.781 111 G HA2 -0.236 3.725 3.960 0.002 0.000 0.683 111 G HA3 -0.236 3.725 3.960 0.002 0.000 0.683 111 G C -0.241 174.551 174.900 -0.181 0.000 1.390 111 G CA -0.534 44.452 45.100 -0.190 0.000 0.850 111 G HN 0.217 nan 8.290 nan 0.000 0.557 112 V N -1.591 118.249 119.914 -0.123 0.000 2.904 112 V HA 0.882 5.003 4.120 0.002 0.000 0.305 112 V C 0.993 177.060 176.094 -0.045 0.000 1.067 112 V CA 0.136 62.389 62.300 -0.079 0.000 1.044 112 V CB 1.227 33.017 31.823 -0.055 0.000 1.050 112 V HN 2.272 nan 8.190 nan 0.000 0.475 113 V N -0.584 119.318 119.914 -0.020 0.000 2.925 113 V HA 0.744 4.865 4.120 0.002 0.000 0.311 113 V C -2.780 173.317 176.094 0.005 0.000 1.104 113 V CA -2.232 60.064 62.300 -0.006 0.000 0.954 113 V CB 1.857 33.682 31.823 0.004 0.000 1.022 113 V HN 0.895 nan 8.190 nan 0.000 0.427 114 P HA 0.324 nan 4.420 nan 0.000 0.276 114 P C -0.741 176.569 177.300 0.017 0.000 1.230 114 P CA -0.105 63.002 63.100 0.011 0.000 0.776 114 P CB 1.166 32.871 31.700 0.009 0.000 0.888 115 L N 2.824 124.059 121.223 0.020 0.000 2.261 115 L HA 0.367 4.708 4.340 0.002 0.000 0.289 115 L C 1.069 177.952 176.870 0.021 0.000 1.059 115 L CA -0.775 54.079 54.840 0.023 0.000 0.816 115 L CB 0.787 42.861 42.059 0.026 0.000 1.191 115 L HN 0.425 nan 8.230 nan 0.000 0.431 116 A N 2.719 125.551 122.820 0.019 0.000 2.498 116 A HA 0.448 4.769 4.320 0.002 0.000 0.239 116 A C 1.256 178.851 177.584 0.018 0.000 1.068 116 A CA 0.646 52.693 52.037 0.017 0.000 0.766 116 A CB 0.099 19.108 19.000 0.016 0.000 1.003 116 A HN 1.117 nan 8.150 nan 0.000 0.497 117 G N 1.004 109.815 108.800 0.017 0.000 2.157 117 G HA2 -0.105 3.856 3.960 0.002 0.000 0.248 117 G HA3 -0.105 3.856 3.960 0.002 0.000 0.248 117 G C 0.445 175.358 174.900 0.021 0.000 0.979 117 G CA 1.188 46.297 45.100 0.016 0.000 0.650 117 G HN 2.273 nan 8.290 nan 0.000 0.529 118 T N -2.741 111.828 114.554 0.026 0.000 2.940 118 T HA 0.565 4.916 4.350 0.002 0.000 0.288 118 T C 0.092 174.817 174.700 0.042 0.000 1.045 118 T CA -0.097 62.024 62.100 0.035 0.000 1.018 118 T CB 1.878 70.766 68.868 0.034 0.000 1.151 118 T HN 0.276 nan 8.240 nan 0.000 0.529 119 N N 0.177 118.912 118.700 0.058 0.000 3.124 119 N HA 0.327 5.068 4.740 0.002 0.000 0.284 119 N C 1.183 176.719 175.510 0.043 0.000 1.209 119 N CA 0.301 53.388 53.050 0.062 0.000 1.149 119 N CB -0.860 37.684 38.487 0.096 0.000 1.434 119 N HN 1.160 nan 8.380 nan 0.000 0.529 120 G N 1.420 110.240 108.800 0.033 0.000 2.179 120 G HA2 -0.280 3.681 3.960 0.002 0.000 0.257 120 G HA3 -0.280 3.681 3.960 0.002 0.000 0.257 120 G C -0.166 174.748 174.900 0.023 0.000 1.010 120 G CA 0.110 45.225 45.100 0.025 0.000 0.736 120 G HN 0.611 nan 8.290 nan 0.000 0.513 121 E N 0.098 120.314 120.200 0.027 0.000 2.314 121 E HA 0.616 4.967 4.350 0.002 0.000 0.262 121 E C 0.736 177.349 176.600 0.021 0.000 1.093 121 E CA 0.248 56.664 56.400 0.025 0.000 0.908 121 E CB 0.969 30.688 29.700 0.030 0.000 1.091 121 E HN 0.464 nan 8.360 nan 0.000 0.425 122 T N -2.012 112.555 114.554 0.020 0.000 2.865 122 T HA 0.545 4.896 4.350 0.002 0.000 0.294 122 T C -0.239 174.478 174.700 0.029 0.000 1.119 122 T CA -0.800 61.311 62.100 0.019 0.000 1.007 122 T CB 1.977 70.850 68.868 0.007 0.000 1.225 122 T HN 0.396 nan 8.240 nan 0.000 0.515 123 T N -0.648 113.927 114.554 0.035 0.000 2.724 123 T HA 0.730 5.081 4.350 0.002 0.000 0.274 123 T C -1.077 173.659 174.700 0.061 0.000 0.984 123 T CA -0.433 61.705 62.100 0.062 0.000 1.024 123 T CB 1.661 70.572 68.868 0.073 0.000 1.320 123 T HN 0.863 nan 8.240 nan 0.000 0.555 124 T N 1.773 116.405 114.554 0.129 0.000 2.876 124 T HA 0.562 4.913 4.350 0.002 0.000 0.289 124 T C -0.810 173.987 174.700 0.162 0.000 1.014 124 T CA -0.721 61.413 62.100 0.057 0.000 0.986 124 T CB 1.619 70.465 68.868 -0.038 0.000 1.021 124 T HN 0.731 nan 8.240 nan 0.000 0.458 125 Q N 0.665 120.449 119.800 -0.027 0.000 2.252 125 Q HA 0.774 5.116 4.340 0.002 0.000 0.256 125 Q C 0.496 176.451 176.000 -0.075 0.000 1.020 125 Q CA -0.967 54.876 55.803 0.067 0.000 0.913 125 Q CB 1.452 30.206 28.738 0.027 0.000 1.286 125 Q HN 0.871 nan 8.270 nan 0.000 0.480 126 G N -0.309 108.595 108.800 0.174 0.000 2.321 126 G HA2 -0.154 3.807 3.960 0.002 0.000 0.174 126 G HA3 -0.154 3.807 3.960 0.002 0.000 0.174 126 G C 0.354 175.525 174.900 0.452 0.000 1.008 126 G CA 0.015 45.224 45.100 0.182 0.000 0.739 126 G HN 0.488 nan 8.290 nan 0.000 0.502 127 L N 0.706 122.186 121.223 0.428 0.000 2.240 127 L HA 0.192 4.533 4.340 0.002 0.000 0.211 127 L C 0.466 177.436 176.870 0.167 0.000 1.106 127 L CA 0.245 55.248 54.840 0.271 0.000 0.793 127 L CB -0.256 41.898 42.059 0.158 0.000 0.927 127 L HN 0.054 nan 8.230 nan 0.000 0.446 128 D N 1.429 121.911 120.400 0.137 0.000 2.434 128 D HA 0.192 4.833 4.640 0.002 0.000 0.252 128 D C 1.265 177.611 176.300 0.076 0.000 1.185 128 D CA 1.123 55.176 54.000 0.087 0.000 0.886 128 D CB 0.758 41.598 40.800 0.066 0.000 1.148 128 D HN 0.289 nan 8.370 nan 0.000 0.483 129 G N 2.085 110.920 108.800 0.058 0.000 2.168 129 G HA2 -0.349 3.612 3.960 0.002 0.000 0.257 129 G HA3 -0.349 3.612 3.960 0.002 0.000 0.257 129 G C 1.004 175.940 174.900 0.060 0.000 0.997 129 G CA 0.525 45.650 45.100 0.042 0.000 0.708 129 G HN 0.514 nan 8.290 nan 0.000 0.520 130 L N 1.031 122.315 121.223 0.101 0.000 2.083 130 L HA 0.094 4.435 4.340 0.002 0.000 0.209 130 L C 2.702 179.637 176.870 0.107 0.000 1.083 130 L CA 3.051 57.978 54.840 0.145 0.000 0.752 130 L CB -0.787 41.395 42.059 0.204 0.000 0.899 130 L HN 0.375 nan 8.230 nan 0.000 0.433 131 S N -0.832 114.910 115.700 0.069 0.000 2.356 131 S HA -0.208 4.263 4.470 0.002 0.000 0.223 131 S C 1.859 176.478 174.600 0.031 0.000 1.032 131 S CA 1.541 59.769 58.200 0.048 0.000 1.005 131 S CB -0.198 63.021 63.200 0.032 0.000 0.867 131 S HN 0.588 nan 8.310 nan 0.000 0.449 132 E N 1.030 121.238 120.200 0.013 0.000 2.077 132 E HA -0.016 4.336 4.350 0.002 0.000 0.193 132 E C 2.392 178.961 176.600 -0.052 0.000 0.989 132 E CA 0.955 57.346 56.400 -0.015 0.000 0.800 132 E CB -0.188 29.499 29.700 -0.023 0.000 0.746 132 E HN 0.433 nan 8.360 nan 0.000 0.452 133 R N -0.220 120.245 120.500 -0.058 0.000 2.081 133 R HA -0.101 4.241 4.340 0.002 0.000 0.235 133 R C 2.414 178.621 176.300 -0.155 0.000 1.131 133 R CA 1.416 57.401 56.100 -0.192 0.000 0.960 133 R CB -0.805 29.447 30.300 -0.081 0.000 0.856 133 R HN 0.275 nan 8.270 nan 0.000 0.436 134 C N 0.241 119.593 119.300 0.086 0.000 2.432 134 C HA -0.077 4.384 4.460 0.002 0.000 0.277 134 C C 2.991 178.047 174.990 0.111 0.000 1.249 134 C CA 0.795 59.927 59.018 0.189 0.000 1.725 134 C CB -1.003 26.828 27.740 0.152 0.000 2.028 134 C HN 0.597 nan 8.230 nan 0.000 0.477 135 A N -0.172 122.675 122.820 0.045 0.000 1.908 135 A HA -0.279 4.042 4.320 0.002 0.000 0.218 135 A C 2.049 179.647 177.584 0.023 0.000 1.181 135 A CA 2.335 54.390 52.037 0.031 0.000 0.627 135 A CB -0.687 18.320 19.000 0.011 0.000 0.818 135 A HN 0.616 nan 8.150 nan 0.000 0.445 136 Q N -1.404 118.378 119.800 -0.030 0.000 2.079 136 Q HA -0.142 4.199 4.340 0.002 0.000 0.200 136 Q C 1.749 177.776 176.000 0.044 0.000 0.974 136 Q CA 1.859 57.638 55.803 -0.041 0.000 0.840 136 Q CB -0.552 28.101 28.738 -0.142 0.000 0.898 136 Q HN 0.678 nan 8.270 nan 0.000 0.430 137 Y N 0.398 120.742 120.300 0.073 0.000 2.207 137 Y HA -0.160 4.391 4.550 0.002 0.000 0.287 137 Y C 2.195 178.096 175.900 0.001 0.000 1.156 137 Y CA 1.535 59.656 58.100 0.036 0.000 1.182 137 Y CB -0.563 37.910 38.460 0.022 0.000 0.979 137 Y HN 0.128 nan 8.280 nan 0.000 0.521 138 K N 0.944 121.449 120.400 0.174 0.000 2.026 138 K HA -0.165 4.156 4.320 0.002 0.000 0.208 138 K C 1.821 178.463 176.600 0.071 0.000 1.048 138 K CA 1.723 58.069 56.287 0.097 0.000 0.929 138 K CB -0.200 32.346 32.500 0.078 0.000 0.713 138 K HN 0.164 nan 8.250 nan 0.000 0.439 139 K N 0.175 120.616 120.400 0.068 0.000 2.147 139 K HA -0.106 4.215 4.320 0.002 0.000 0.205 139 K C 0.711 177.345 176.600 0.056 0.000 1.049 139 K CA 1.408 57.726 56.287 0.052 0.000 0.936 139 K CB -0.032 32.495 32.500 0.045 0.000 0.722 139 K HN 0.237 nan 8.250 nan 0.000 0.446 140 D N -0.744 119.704 120.400 0.079 0.000 2.319 140 D HA 0.069 4.710 4.640 0.002 0.000 0.230 140 D C 0.947 177.240 176.300 -0.013 0.000 1.094 140 D CA 0.564 54.598 54.000 0.057 0.000 0.856 140 D CB 0.884 41.758 40.800 0.122 0.000 0.915 140 D HN 0.426 nan 8.370 nan 0.000 0.517 141 G N 0.164 108.964 108.800 0.001 0.000 2.218 141 G HA2 -0.157 3.804 3.960 0.002 0.000 0.216 141 G HA3 -0.157 3.804 3.960 0.002 0.000 0.216 141 G C 0.524 175.401 174.900 -0.039 0.000 0.994 141 G CA -0.046 45.041 45.100 -0.023 0.000 0.637 141 G HN 0.563 nan 8.290 nan 0.000 0.505 142 A N 0.196 122.986 122.820 -0.049 0.000 2.327 142 A HA 0.658 4.979 4.320 0.002 0.000 0.283 142 A C 0.677 178.249 177.584 -0.019 0.000 1.127 142 A CA 0.529 52.505 52.037 -0.101 0.000 0.810 142 A CB 0.549 19.436 19.000 -0.188 0.000 1.066 142 A HN 0.126 nan 8.150 nan 0.000 0.492 143 D N 0.010 120.417 120.400 0.011 0.000 2.498 143 D HA 0.204 4.845 4.640 0.002 0.000 0.223 143 D C -0.429 175.996 176.300 0.208 0.000 1.125 143 D CA 0.777 54.845 54.000 0.113 0.000 0.835 143 D CB 0.459 41.347 40.800 0.147 0.000 1.086 143 D HN 0.544 nan 8.370 nan 0.000 0.510 144 F N 0.229 120.181 119.950 0.003 0.000 2.643 144 F HA 0.799 5.327 4.527 0.002 0.000 0.314 144 F C -1.369 174.445 175.800 0.024 0.000 1.096 144 F CA -1.427 56.580 58.000 0.012 0.000 0.953 144 F CB 1.279 40.279 39.000 -0.001 0.000 1.345 144 F HN -0.184 nan 8.300 nan 0.000 0.468 145 A N 1.763 124.705 122.820 0.205 0.000 2.486 145 A HA 0.837 5.159 4.320 0.002 0.000 0.289 145 A C -1.645 176.147 177.584 0.347 0.000 1.176 145 A CA -0.996 51.123 52.037 0.138 0.000 0.757 145 A CB 2.140 21.287 19.000 0.245 0.000 1.337 145 A HN 0.890 nan 8.150 nan 0.000 0.423 146 K N 0.436 120.995 120.400 0.265 0.000 2.464 146 K HA 0.424 4.745 4.320 0.002 0.000 0.253 146 K C -2.264 174.383 176.600 0.078 0.000 0.933 146 K CA -0.428 55.999 56.287 0.234 0.000 0.801 146 K CB 1.954 34.544 32.500 0.150 0.000 1.271 146 K HN 0.757 nan 8.250 nan 0.000 0.430 147 W N 5.635 126.725 121.300 -0.350 0.000 2.968 147 W HA 0.367 5.028 4.660 0.002 0.000 0.337 147 W C -1.652 174.677 176.519 -0.315 0.000 1.060 147 W CA -0.624 56.369 57.345 -0.587 0.000 1.240 147 W CB 1.311 29.822 29.460 -1.582 0.000 1.370 147 W HN 0.656 nan 8.180 nan 0.000 0.459 148 R N 5.328 125.688 120.500 -0.234 0.000 2.295 148 R HA 0.594 4.935 4.340 0.002 0.000 0.324 148 R C -1.163 175.089 176.300 -0.079 0.000 0.968 148 R CA 0.004 56.049 56.100 -0.092 0.000 0.837 148 R CB 0.735 30.974 30.300 -0.103 0.000 1.133 148 R HN 0.434 nan 8.270 nan 0.000 0.450 149 C N 3.994 123.332 119.300 0.064 0.000 2.391 149 C HA 0.613 5.074 4.460 0.002 0.000 0.339 149 C C -0.477 174.530 174.990 0.029 0.000 1.205 149 C CA -0.545 58.517 59.018 0.074 0.000 1.937 149 C CB 1.503 29.322 27.740 0.132 0.000 2.341 149 C HN 0.570 nan 8.230 nan 0.000 0.516 150 V N 4.559 124.483 119.914 0.017 0.000 2.487 150 V HA 0.577 4.698 4.120 0.002 0.000 0.298 150 V C -0.401 175.704 176.094 0.017 0.000 1.028 150 V CA -0.310 61.997 62.300 0.012 0.000 0.860 150 V CB 1.441 33.262 31.823 -0.002 0.000 0.991 150 V HN 0.688 nan 8.190 nan 0.000 0.427 151 L N 3.843 125.077 121.223 0.019 0.000 2.354 151 L HA 0.715 5.056 4.340 0.002 0.000 0.264 151 L C -0.490 176.390 176.870 0.015 0.000 1.008 151 L CA -0.748 54.102 54.840 0.016 0.000 0.819 151 L CB 2.462 44.528 42.059 0.013 0.000 1.339 151 L HN 0.538 nan 8.230 nan 0.000 0.420 152 K N 1.959 122.367 120.400 0.012 0.000 2.427 152 K HA 0.575 4.896 4.320 0.002 0.000 0.252 152 K C -1.253 175.337 176.600 -0.016 0.000 0.931 152 K CA -0.585 55.708 56.287 0.011 0.000 0.793 152 K CB 1.910 34.425 32.500 0.025 0.000 1.211 152 K HN 0.492 nan 8.250 nan 0.000 0.426 153 I N 3.505 124.036 120.570 -0.065 0.000 2.352 153 I HA 0.327 4.499 4.170 0.002 0.000 0.290 153 I C 0.640 176.717 176.117 -0.067 0.000 1.036 153 I CA 0.068 61.280 61.300 -0.147 0.000 1.336 153 I CB 1.204 38.908 38.000 -0.493 0.000 1.407 153 I HN 0.789 nan 8.210 nan 0.000 0.497 154 G N 3.955 112.731 108.800 -0.040 0.000 2.782 154 G HA2 0.189 4.150 3.960 0.002 0.000 0.304 154 G HA3 0.189 4.150 3.960 0.002 0.000 0.304 154 G C 0.184 175.045 174.900 -0.065 0.000 1.315 154 G CA -0.356 44.726 45.100 -0.030 0.000 0.791 154 G HN 0.568 nan 8.290 nan 0.000 0.519 155 E N -1.045 119.065 120.200 -0.150 0.000 2.085 155 E HA -0.164 4.187 4.350 0.002 0.000 0.194 155 E C 1.041 177.474 176.600 -0.277 0.000 0.994 155 E CA 1.721 57.943 56.400 -0.297 0.000 0.801 155 E CB -0.080 29.296 29.700 -0.540 0.000 0.743 155 E HN 0.638 nan 8.360 nan 0.000 0.453 156 H N -1.117 117.963 119.070 0.017 0.000 2.767 156 H HA 0.204 4.761 4.556 0.002 0.000 0.260 156 H C -0.665 174.675 175.328 0.020 0.000 1.172 156 H CA 0.059 56.118 56.048 0.018 0.000 1.048 156 H CB 0.974 30.746 29.762 0.017 0.000 1.697 156 H HN 0.037 nan 8.280 nan 0.000 0.606 157 T N -2.001 112.605 114.554 0.086 0.000 2.906 157 T HA 0.421 4.772 4.350 0.002 0.000 0.295 157 T C -3.120 171.600 174.700 0.032 0.000 1.061 157 T CA -2.668 59.467 62.100 0.059 0.000 1.000 157 T CB 2.766 71.658 68.868 0.040 0.000 1.103 157 T HN -0.225 nan 8.240 nan 0.000 0.486 158 P HA 0.263 nan 4.420 nan 0.000 0.276 158 P C 0.040 177.369 177.300 0.049 0.000 1.230 158 P CA -0.302 62.819 63.100 0.034 0.000 0.776 158 P CB 0.576 32.287 31.700 0.019 0.000 0.888 159 S N 2.093 117.823 115.700 0.049 0.000 2.645 159 S HA 0.434 4.905 4.470 0.002 0.000 0.266 159 S C 1.483 176.105 174.600 0.037 0.000 1.258 159 S CA -0.020 58.210 58.200 0.050 0.000 0.990 159 S CB 0.610 63.838 63.200 0.046 0.000 0.967 159 S HN 0.424 nan 8.310 nan 0.000 0.556 160 A N 0.663 123.503 122.820 0.034 0.000 1.908 160 A HA -0.056 4.265 4.320 0.002 0.000 0.218 160 A C 2.063 179.660 177.584 0.021 0.000 1.181 160 A CA 1.707 53.760 52.037 0.026 0.000 0.627 160 A CB -1.141 17.874 19.000 0.024 0.000 0.818 160 A HN 0.959 nan 8.150 nan 0.000 0.445 161 L N -0.222 121.015 121.223 0.022 0.000 2.017 161 L HA -0.073 4.268 4.340 0.002 0.000 0.208 161 L C 2.661 179.544 176.870 0.022 0.000 1.073 161 L CA 2.378 57.231 54.840 0.021 0.000 0.745 161 L CB -0.839 41.233 42.059 0.021 0.000 0.894 161 L HN 0.336 nan 8.230 nan 0.000 0.432 162 A N -0.240 122.595 122.820 0.025 0.000 1.902 162 A HA -0.191 4.130 4.320 0.002 0.000 0.217 162 A C 2.283 179.878 177.584 0.019 0.000 1.181 162 A CA 2.190 54.242 52.037 0.025 0.000 0.623 162 A CB -0.920 18.097 19.000 0.027 0.000 0.818 162 A HN 0.546 nan 8.150 nan 0.000 0.443 163 I N -1.025 119.554 120.570 0.015 0.000 2.142 163 I HA -0.263 3.908 4.170 0.002 0.000 0.240 163 I C 2.775 178.892 176.117 0.000 0.000 1.078 163 I CA 1.630 62.932 61.300 0.005 0.000 1.343 163 I CB -0.331 37.670 38.000 0.001 0.000 1.046 163 I HN 0.390 nan 8.210 nan 0.000 0.405 164 M N 0.929 120.532 119.600 0.006 0.000 2.086 164 M HA -0.244 4.237 4.480 0.002 0.000 0.261 164 M C 2.224 178.527 176.300 0.005 0.000 1.067 164 M CA 2.143 57.447 55.300 0.006 0.000 1.116 164 M CB -0.731 31.876 32.600 0.012 0.000 1.348 164 M HN 0.171 nan 8.290 nan 0.000 0.407 165 E N 0.716 120.924 120.200 0.013 0.000 2.051 165 E HA -0.159 4.192 4.350 0.002 0.000 0.192 165 E C 1.646 178.254 176.600 0.014 0.000 0.991 165 E CA 1.938 58.348 56.400 0.018 0.000 0.799 165 E CB -0.538 29.179 29.700 0.029 0.000 0.748 165 E HN 0.575 nan 8.360 nan 0.000 0.449 166 N N 0.121 118.832 118.700 0.019 0.000 2.188 166 N HA -0.131 4.610 4.740 0.002 0.000 0.184 166 N C 1.707 177.205 175.510 -0.020 0.000 1.018 166 N CA 1.353 54.420 53.050 0.028 0.000 0.858 166 N CB -0.250 38.258 38.487 0.036 0.000 0.989 166 N HN 0.320 nan 8.380 nan 0.000 0.426 167 A N 1.432 124.229 122.820 -0.040 0.000 1.902 167 A HA -0.185 4.136 4.320 0.002 0.000 0.217 167 A C 2.117 179.627 177.584 -0.123 0.000 1.181 167 A CA 1.682 53.670 52.037 -0.083 0.000 0.623 167 A CB -0.768 18.193 19.000 -0.065 0.000 0.818 167 A HN 0.317 nan 8.150 nan 0.000 0.443 168 N N -0.489 118.158 118.700 -0.089 0.000 2.142 168 N HA -0.121 4.620 4.740 0.002 0.000 0.186 168 N C 1.530 176.896 175.510 -0.240 0.000 1.023 168 N CA 1.519 54.493 53.050 -0.128 0.000 0.852 168 N CB -0.285 38.194 38.487 -0.014 0.000 0.998 168 N HN 0.147 nan 8.380 nan 0.000 0.424 169 V N 0.310 120.130 119.914 -0.157 0.000 2.515 169 V HA -0.073 4.048 4.120 0.002 0.000 0.250 169 V C 1.980 177.812 176.094 -0.437 0.000 1.058 169 V CA 1.170 63.341 62.300 -0.215 0.000 1.064 169 V CB -0.338 31.473 31.823 -0.021 0.000 0.675 169 V HN 0.352 nan 8.190 nan 0.000 0.461 170 L N -0.094 120.921 121.223 -0.346 0.000 2.056 170 L HA -0.092 4.250 4.340 0.002 0.000 0.207 170 L C 2.742 179.433 176.870 -0.299 0.000 1.078 170 L CA 1.587 56.218 54.840 -0.349 0.000 0.749 170 L CB -0.751 41.199 42.059 -0.181 0.000 0.901 170 L HN 0.413 nan 8.230 nan 0.000 0.433 171 A N -0.362 122.226 122.820 -0.387 0.000 1.902 171 A HA -0.179 4.142 4.320 0.002 0.000 0.217 171 A C 2.370 179.639 177.584 -0.525 0.000 1.181 171 A CA 1.207 52.953 52.037 -0.486 0.000 0.623 171 A CB -0.368 18.192 19.000 -0.734 0.000 0.818 171 A HN 0.223 nan 8.150 nan 0.000 0.443 172 R N -1.289 118.871 120.500 -0.566 0.000 2.073 172 R HA -0.168 4.173 4.340 0.002 0.000 0.234 172 R C 2.123 178.261 176.300 -0.270 0.000 1.134 172 R CA 1.872 57.771 56.100 -0.336 0.000 0.952 172 R CB -1.263 28.892 30.300 -0.243 0.000 0.850 172 R HN 0.797 nan 8.270 nan 0.000 0.433 173 Y N 1.047 121.025 120.300 -0.537 0.000 2.128 173 Y HA -0.190 4.361 4.550 0.002 0.000 0.284 173 Y C 2.173 177.915 175.900 -0.264 0.000 1.154 173 Y CA 1.505 59.291 58.100 -0.523 0.000 1.149 173 Y CB -0.571 37.243 38.460 -1.078 0.000 0.976 173 Y HN 0.049 nan 8.280 nan 0.000 0.505 174 A N -0.251 122.153 122.820 -0.694 0.000 1.902 174 A HA -0.209 4.112 4.320 0.002 0.000 0.217 174 A C 2.539 179.922 177.584 -0.335 0.000 1.181 174 A CA 2.042 53.704 52.037 -0.624 0.000 0.623 174 A CB -1.541 17.260 19.000 -0.331 0.000 0.818 174 A HN 0.576 nan 8.150 nan 0.000 0.443 175 S N -0.365 115.207 115.700 -0.214 0.000 2.353 175 S HA -0.155 4.316 4.470 0.002 0.000 0.222 175 S C 1.921 176.473 174.600 -0.079 0.000 1.035 175 S CA 1.609 59.759 58.200 -0.084 0.000 1.025 175 S CB -0.531 62.662 63.200 -0.013 0.000 0.902 175 S HN 0.482 nan 8.310 nan 0.000 0.440 176 I N 0.882 121.390 120.570 -0.104 0.000 2.179 176 I HA -0.228 3.944 4.170 0.002 0.000 0.242 176 I C 2.608 178.689 176.117 -0.059 0.000 1.088 176 I CA 0.992 62.260 61.300 -0.054 0.000 1.357 176 I CB -0.586 37.401 38.000 -0.022 0.000 1.051 176 I HN 0.426 nan 8.210 nan 0.000 0.409 177 C N 0.438 119.651 119.300 -0.145 0.000 2.413 177 C HA -0.203 4.258 4.460 0.002 0.000 0.276 177 C C 2.837 177.798 174.990 -0.049 0.000 1.236 177 C CA 0.977 59.930 59.018 -0.109 0.000 1.735 177 C CB -1.169 26.419 27.740 -0.253 0.000 2.031 177 C HN 0.524 nan 8.230 nan 0.000 0.474 178 Q N -0.215 119.548 119.800 -0.061 0.000 2.226 178 Q HA -0.186 4.155 4.340 0.002 0.000 0.204 178 Q C 2.171 178.174 176.000 0.005 0.000 0.975 178 Q CA 0.964 56.765 55.803 -0.003 0.000 0.866 178 Q CB -0.257 28.495 28.738 0.023 0.000 0.915 178 Q HN 0.679 nan 8.270 nan 0.000 0.440 179 Q N 0.121 119.920 119.800 -0.002 0.000 2.436 179 Q HA -0.006 4.335 4.340 0.002 0.000 0.209 179 Q C 0.686 176.693 176.000 0.011 0.000 0.965 179 Q CA 0.722 56.527 55.803 0.005 0.000 0.910 179 Q CB 0.200 28.941 28.738 0.006 0.000 0.980 179 Q HN 0.415 nan 8.270 nan 0.000 0.491 180 N N -0.724 117.986 118.700 0.017 0.000 2.235 180 N HA 0.114 4.855 4.740 0.002 0.000 0.231 180 N C 0.336 175.869 175.510 0.038 0.000 1.177 180 N CA 0.569 53.637 53.050 0.030 0.000 0.874 180 N CB 1.451 39.964 38.487 0.043 0.000 1.097 180 N HN 0.237 nan 8.380 nan 0.000 0.518 181 G N 1.242 110.063 108.800 0.034 0.000 2.179 181 G HA2 -0.233 3.728 3.960 0.002 0.000 0.257 181 G HA3 -0.233 3.728 3.960 0.002 0.000 0.257 181 G C -0.095 174.842 174.900 0.062 0.000 1.010 181 G CA -0.073 45.054 45.100 0.044 0.000 0.736 181 G HN 0.255 nan 8.290 nan 0.000 0.513 182 I N 0.927 121.533 120.570 0.060 0.000 2.378 182 I HA 0.336 4.507 4.170 0.002 0.000 0.291 182 I C 0.788 176.949 176.117 0.073 0.000 0.992 182 I CA -1.110 60.237 61.300 0.078 0.000 1.154 182 I CB 1.587 39.633 38.000 0.077 0.000 1.315 182 I HN -0.141 nan 8.210 nan 0.000 0.448 183 V N 9.442 129.429 119.914 0.123 0.000 2.470 183 V HA 0.168 4.289 4.120 0.002 0.000 0.276 183 V C -1.900 174.264 176.094 0.115 0.000 1.040 183 V CA -1.030 61.331 62.300 0.102 0.000 1.008 183 V CB 0.855 32.736 31.823 0.098 0.000 0.990 183 V HN 0.571 nan 8.190 nan 0.000 0.477 184 P HA 0.394 nan 4.420 nan 0.000 0.292 184 P C -0.662 176.716 177.300 0.129 0.000 1.287 184 P CA -0.392 62.709 63.100 0.002 0.000 0.800 184 P CB 1.375 32.822 31.700 -0.423 0.000 0.945 185 I N 3.763 124.510 120.570 0.295 0.000 2.312 185 I HA 0.142 4.313 4.170 0.002 0.000 0.291 185 I C 0.310 176.585 176.117 0.263 0.000 1.031 185 I CA -0.890 60.528 61.300 0.197 0.000 1.293 185 I CB 1.424 39.541 38.000 0.195 0.000 1.403 185 I HN 0.019 nan 8.210 nan 0.000 0.484 186 V N 6.900 126.902 119.914 0.147 0.000 2.389 186 V HA 0.105 4.227 4.120 0.002 0.000 0.264 186 V C 0.432 176.557 176.094 0.051 0.000 1.049 186 V CA -0.287 62.087 62.300 0.123 0.000 0.932 186 V CB 0.840 32.654 31.823 -0.015 0.000 1.011 186 V HN 0.707 nan 8.190 nan 0.000 0.475 187 E N 8.495 128.742 120.200 0.079 0.000 2.121 187 E HA 0.348 4.699 4.350 0.002 0.000 0.255 187 E C -2.555 174.074 176.600 0.048 0.000 0.906 187 E CA -1.938 54.493 56.400 0.052 0.000 0.745 187 E CB 1.620 31.356 29.700 0.060 0.000 1.155 187 E HN 0.454 nan 8.360 nan 0.000 0.424 188 P HA 0.183 nan 4.420 nan 0.000 0.212 188 P C -0.893 176.421 177.300 0.023 0.000 1.860 188 P CA -0.355 62.754 63.100 0.015 0.000 1.135 188 P CB 0.245 31.931 31.700 -0.023 0.000 1.801 189 E N 3.553 123.773 120.200 0.033 0.000 2.257 189 E HA 0.192 4.543 4.350 0.002 0.000 0.278 189 E C -0.611 176.010 176.600 0.036 0.000 1.049 189 E CA -0.493 55.931 56.400 0.041 0.000 0.876 189 E CB 0.332 30.057 29.700 0.042 0.000 1.035 189 E HN 0.360 nan 8.360 nan 0.000 0.419 190 I N 6.463 127.059 120.570 0.043 0.000 2.297 190 I HA 0.134 4.305 4.170 0.002 0.000 0.291 190 I C 0.235 176.385 176.117 0.056 0.000 1.033 190 I CA -0.571 60.750 61.300 0.036 0.000 1.253 190 I CB 0.702 38.719 38.000 0.028 0.000 1.396 190 I HN 0.492 nan 8.210 nan 0.000 0.476 191 L N 8.649 129.905 121.223 0.054 0.000 2.483 191 L HA 0.098 4.439 4.340 0.002 0.000 0.275 191 L C -1.066 175.884 176.870 0.134 0.000 1.220 191 L CA -0.883 54.002 54.840 0.076 0.000 0.833 191 L CB 0.224 42.322 42.059 0.064 0.000 1.102 191 L HN 0.475 nan 8.230 nan 0.000 0.490 192 P HA 0.040 nan 4.420 nan 0.000 0.255 192 P C -0.409 177.090 177.300 0.332 0.000 1.248 192 P CA -0.103 63.132 63.100 0.225 0.000 0.807 192 P CB 0.122 31.908 31.700 0.143 0.000 1.150 193 D N 1.133 121.720 120.400 0.312 0.000 2.533 193 D HA 0.362 5.003 4.640 0.002 0.000 0.236 193 D C 1.327 177.870 176.300 0.405 0.000 1.137 193 D CA 1.805 56.065 54.000 0.433 0.000 0.867 193 D CB -0.081 40.842 40.800 0.205 0.000 1.170 193 D HN 0.261 nan 8.370 nan 0.000 0.474 194 G N 2.017 110.958 108.800 0.236 0.000 2.381 194 G HA2 0.040 4.001 3.960 0.002 0.000 0.672 194 G HA3 0.040 4.001 3.960 0.002 0.000 0.672 194 G C -0.594 174.142 174.900 -0.273 0.000 1.324 194 G CA -0.271 44.858 45.100 0.047 0.000 0.975 194 G HN 0.507 nan 8.290 nan 0.000 0.593 195 D N -0.743 119.561 120.400 -0.161 0.000 2.424 195 D HA 0.086 4.727 4.640 0.002 0.000 0.220 195 D C 0.908 177.114 176.300 -0.156 0.000 1.150 195 D CA 0.102 53.975 54.000 -0.212 0.000 0.831 195 D CB -0.654 40.070 40.800 -0.126 0.000 0.981 195 D HN 0.838 nan 8.370 nan 0.000 0.500 196 H N 0.298 119.352 119.070 -0.027 0.000 2.757 196 H HA 0.284 4.841 4.556 0.002 0.000 0.370 196 H C -0.126 175.213 175.328 0.019 0.000 1.172 196 H CA -0.173 55.875 56.048 -0.001 0.000 1.426 196 H CB 0.572 30.338 29.762 0.008 0.000 1.438 196 H HN 0.034 nan 8.280 nan 0.000 0.612 197 D N 1.053 121.525 120.400 0.119 0.000 2.506 197 D HA 0.018 4.659 4.640 0.002 0.000 0.272 197 D C 1.409 177.734 176.300 0.042 0.000 1.214 197 D CA -0.864 53.201 54.000 0.108 0.000 1.067 197 D CB 0.841 41.758 40.800 0.195 0.000 1.117 197 D HN 0.420 nan 8.370 nan 0.000 0.578 198 L N -0.186 120.916 121.223 -0.203 0.000 2.042 198 L HA -0.118 4.223 4.340 0.002 0.000 0.210 198 L C 2.147 178.974 176.870 -0.071 0.000 1.076 198 L CA 1.953 56.591 54.840 -0.336 0.000 0.749 198 L CB -0.774 40.744 42.059 -0.902 0.000 0.893 198 L HN 0.600 nan 8.230 nan 0.000 0.432 199 K N -0.789 119.602 120.400 -0.015 0.000 2.063 199 K HA -0.284 4.037 4.320 0.002 0.000 0.208 199 K C 2.387 179.044 176.600 0.096 0.000 1.048 199 K CA 1.746 58.059 56.287 0.042 0.000 0.928 199 K CB -0.128 32.390 32.500 0.030 0.000 0.713 199 K HN 0.189 nan 8.250 nan 0.000 0.442 200 R N 0.635 121.193 120.500 0.098 0.000 2.081 200 R HA -0.125 4.216 4.340 0.002 0.000 0.235 200 R C 2.369 178.750 176.300 0.135 0.000 1.131 200 R CA 1.841 58.009 56.100 0.113 0.000 0.960 200 R CB -1.121 29.240 30.300 0.103 0.000 0.856 200 R HN 0.405 nan 8.270 nan 0.000 0.436 201 C N 0.239 119.621 119.300 0.136 0.000 2.446 201 C HA -0.041 4.420 4.460 0.002 0.000 0.277 201 C C 2.654 177.701 174.990 0.095 0.000 1.275 201 C CA 1.252 60.329 59.018 0.099 0.000 1.727 201 C CB -0.898 26.930 27.740 0.146 0.000 2.010 201 C HN 0.681 nan 8.230 nan 0.000 0.486 202 Q N -1.408 118.458 119.800 0.109 0.000 2.084 202 Q HA -0.240 4.101 4.340 0.002 0.000 0.202 202 Q C 2.047 178.121 176.000 0.124 0.000 0.978 202 Q CA 2.137 58.008 55.803 0.114 0.000 0.844 202 Q CB -0.459 28.361 28.738 0.138 0.000 0.898 202 Q HN 0.879 nan 8.270 nan 0.000 0.426 203 Y N 0.255 120.578 120.300 0.038 0.000 2.114 203 Y HA -0.249 4.302 4.550 0.002 0.000 0.284 203 Y C 2.032 177.946 175.900 0.024 0.000 1.143 203 Y CA 1.789 59.909 58.100 0.033 0.000 1.135 203 Y CB -0.428 38.047 38.460 0.025 0.000 0.980 203 Y HN -0.076 nan 8.280 nan 0.000 0.499 204 V N -0.311 119.657 119.914 0.089 0.000 2.332 204 V HA -0.338 3.783 4.120 0.002 0.000 0.248 204 V C 2.269 178.325 176.094 -0.062 0.000 1.055 204 V CA 2.436 64.727 62.300 -0.014 0.000 1.038 204 V CB -1.162 30.680 31.823 0.032 0.000 0.651 204 V HN 0.512 nan 8.190 nan 0.000 0.450 205 T N -0.496 114.049 114.554 -0.016 0.000 2.746 205 T HA -0.198 4.153 4.350 0.002 0.000 0.267 205 T C 1.815 176.499 174.700 -0.027 0.000 1.039 205 T CA 1.657 63.756 62.100 -0.003 0.000 1.142 205 T CB -0.216 68.674 68.868 0.037 0.000 0.866 205 T HN 0.600 nan 8.240 nan 0.000 0.444 206 E N 0.511 120.677 120.200 -0.057 0.000 2.077 206 E HA -0.111 4.241 4.350 0.002 0.000 0.193 206 E C 2.379 178.915 176.600 -0.107 0.000 0.989 206 E CA 0.743 57.104 56.400 -0.065 0.000 0.800 206 E CB 0.061 29.717 29.700 -0.073 0.000 0.746 206 E HN 0.195 nan 8.360 nan 0.000 0.452 207 K N 0.441 120.716 120.400 -0.208 0.000 2.062 207 K HA -0.057 4.264 4.320 0.002 0.000 0.205 207 K C 2.206 178.752 176.600 -0.089 0.000 1.051 207 K CA 0.597 56.771 56.287 -0.189 0.000 0.941 207 K CB -0.594 31.725 32.500 -0.302 0.000 0.719 207 K HN 0.051 nan 8.250 nan 0.000 0.440 208 V N 1.941 121.813 119.914 -0.071 0.000 2.295 208 V HA -0.193 3.928 4.120 0.002 0.000 0.246 208 V C 2.428 178.507 176.094 -0.025 0.000 1.049 208 V CA 1.426 63.703 62.300 -0.039 0.000 1.024 208 V CB -0.429 31.378 31.823 -0.027 0.000 0.648 208 V HN 0.178 nan 8.190 nan 0.000 0.447 209 L N -0.041 121.182 121.223 0.001 0.000 2.141 209 L HA -0.123 4.218 4.340 0.002 0.000 0.209 209 L C 2.684 179.630 176.870 0.127 0.000 1.094 209 L CA 1.373 56.250 54.840 0.062 0.000 0.763 209 L CB -0.774 41.347 42.059 0.102 0.000 0.908 209 L HN 0.373 nan 8.230 nan 0.000 0.437 210 A N 0.117 122.980 122.820 0.071 0.000 1.930 210 A HA -0.116 4.205 4.320 0.002 0.000 0.217 210 A C 2.534 180.153 177.584 0.057 0.000 1.175 210 A CA 1.589 53.674 52.037 0.080 0.000 0.627 210 A CB -0.514 18.502 19.000 0.027 0.000 0.815 210 A HN 0.388 nan 8.150 nan 0.000 0.443 211 A N -0.573 122.253 122.820 0.010 0.000 1.898 211 A HA 0.050 4.371 4.320 0.002 0.000 0.216 211 A C 2.214 179.771 177.584 -0.044 0.000 1.181 211 A CA 1.613 53.643 52.037 -0.011 0.000 0.620 211 A CB -0.876 18.111 19.000 -0.022 0.000 0.819 211 A HN 0.342 nan 8.150 nan 0.000 0.442 212 V N -1.360 118.496 119.914 -0.098 0.000 2.287 212 V HA -0.292 3.829 4.120 0.002 0.000 0.248 212 V C 2.385 178.277 176.094 -0.337 0.000 1.053 212 V CA 2.102 64.256 62.300 -0.244 0.000 1.027 212 V CB -1.016 30.590 31.823 -0.362 0.000 0.646 212 V HN 0.665 nan 8.190 nan 0.000 0.447 213 Y N 0.184 120.468 120.300 -0.027 0.000 2.373 213 Y HA -0.132 4.419 4.550 0.002 0.000 0.293 213 Y C 2.396 178.293 175.900 -0.004 0.000 1.129 213 Y CA 1.579 59.667 58.100 -0.019 0.000 1.226 213 Y CB -0.346 38.102 38.460 -0.020 0.000 1.000 213 Y HN 0.168 nan 8.280 nan 0.000 0.549 214 K N 0.768 121.221 120.400 0.089 0.000 2.057 214 K HA -0.064 4.258 4.320 0.002 0.000 0.206 214 K C 2.142 178.764 176.600 0.038 0.000 1.050 214 K CA 1.373 57.697 56.287 0.062 0.000 0.935 214 K CB -0.598 31.928 32.500 0.043 0.000 0.715 214 K HN 0.147 nan 8.250 nan 0.000 0.439 215 A N 0.845 123.671 122.820 0.010 0.000 1.873 215 A HA -0.071 4.250 4.320 0.002 0.000 0.215 215 A C 2.232 179.849 177.584 0.056 0.000 1.186 215 A CA 1.527 53.587 52.037 0.039 0.000 0.616 215 A CB -0.728 18.252 19.000 -0.034 0.000 0.823 215 A HN 0.313 nan 8.150 nan 0.000 0.442 216 L N -0.502 120.699 121.223 -0.036 0.000 2.079 216 L HA -0.190 4.151 4.340 0.002 0.000 0.210 216 L C 2.934 179.835 176.870 0.052 0.000 1.081 216 L CA 1.625 56.451 54.840 -0.023 0.000 0.752 216 L CB -0.526 41.490 42.059 -0.072 0.000 0.896 216 L HN 0.545 nan 8.230 nan 0.000 0.433 217 S N -0.177 115.562 115.700 0.065 0.000 2.355 217 S HA -0.191 4.281 4.470 0.002 0.000 0.222 217 S C 1.597 176.188 174.600 -0.014 0.000 1.031 217 S CA 1.545 59.785 58.200 0.065 0.000 0.993 217 S CB -0.169 63.076 63.200 0.075 0.000 0.859 217 S HN 0.391 nan 8.310 nan 0.000 0.453 218 D N 0.556 120.929 120.400 -0.045 0.000 2.182 218 D HA -0.083 4.558 4.640 0.002 0.000 0.201 218 D C 1.379 177.381 176.300 -0.498 0.000 0.986 218 D CA 1.111 54.994 54.000 -0.195 0.000 0.847 218 D CB -0.478 40.246 40.800 -0.127 0.000 0.942 218 D HN 0.611 nan 8.370 nan 0.000 0.467 219 H N -0.696 118.185 119.070 -0.314 0.000 2.526 219 H HA 0.073 4.630 4.556 0.002 0.000 0.274 219 H C -0.128 175.043 175.328 -0.262 0.000 0.999 219 H CA 0.191 56.043 56.048 -0.326 0.000 1.157 219 H CB -0.047 29.620 29.762 -0.158 0.000 1.407 219 H HN 0.415 nan 8.280 nan 0.000 0.568 220 H N -0.643 118.483 119.070 0.093 0.000 2.826 220 H HA -0.126 4.432 4.556 0.002 0.000 0.306 220 H C -0.110 175.276 175.328 0.097 0.000 1.235 220 H CA -0.120 55.976 56.048 0.081 0.000 1.150 220 H CB -1.538 28.261 29.762 0.060 0.000 1.409 220 H HN 0.214 nan 8.280 nan 0.000 0.420 221 I N 0.973 121.641 120.570 0.162 0.000 2.529 221 I HA -0.034 4.137 4.170 0.002 0.000 0.284 221 I C 0.938 177.167 176.117 0.187 0.000 1.082 221 I CA -0.284 61.096 61.300 0.134 0.000 1.406 221 I CB -0.141 37.890 38.000 0.051 0.000 1.405 221 I HN 0.220 nan 8.210 nan 0.000 0.548 222 Y N 6.656 126.985 120.300 0.048 0.000 2.600 222 Y HA 0.229 4.780 4.550 0.002 0.000 0.351 222 Y C 0.865 176.794 175.900 0.048 0.000 1.042 222 Y CA -0.217 57.913 58.100 0.049 0.000 1.333 222 Y CB 0.401 38.883 38.460 0.037 0.000 1.172 222 Y HN 0.508 nan 8.280 nan 0.000 0.517 223 L N 3.095 124.230 121.223 -0.147 0.000 2.079 223 L HA -0.229 4.112 4.340 0.002 0.000 0.210 223 L C 1.658 178.330 176.870 -0.330 0.000 1.081 223 L CA 1.602 56.349 54.840 -0.155 0.000 0.752 223 L CB -0.240 41.794 42.059 -0.043 0.000 0.896 223 L HN 0.521 nan 8.230 nan 0.000 0.433 224 E N 0.284 120.083 120.200 -0.668 0.000 2.265 224 E HA -0.125 4.226 4.350 0.002 0.000 0.196 224 E C 1.748 178.082 176.600 -0.444 0.000 0.996 224 E CA 1.044 57.107 56.400 -0.562 0.000 0.832 224 E CB -0.235 29.091 29.700 -0.623 0.000 0.756 224 E HN 0.452 nan 8.360 nan 0.000 0.491 225 G N 0.485 108.960 108.800 -0.540 0.000 3.609 225 G HA2 0.133 4.094 3.960 0.002 0.000 0.280 225 G HA3 0.133 4.094 3.960 0.002 0.000 0.280 225 G C -0.029 174.852 174.900 -0.032 0.000 1.155 225 G CA 0.278 45.355 45.100 -0.039 0.000 0.876 225 G HN 0.224 nan 8.290 nan 0.000 0.535 226 T N -2.432 112.061 114.554 -0.101 0.000 2.865 226 T HA 0.769 5.120 4.350 0.002 0.000 0.294 226 T C -0.878 173.764 174.700 -0.098 0.000 1.119 226 T CA -0.842 61.217 62.100 -0.068 0.000 1.007 226 T CB 2.294 71.136 68.868 -0.043 0.000 1.225 226 T HN -0.053 nan 8.240 nan 0.000 0.515 227 L N 0.693 121.867 121.223 -0.083 0.000 2.371 227 L HA 0.731 5.072 4.340 0.002 0.000 0.262 227 L C -1.472 175.343 176.870 -0.092 0.000 1.006 227 L CA -1.344 53.420 54.840 -0.126 0.000 0.818 227 L CB 2.285 44.241 42.059 -0.171 0.000 1.354 227 L HN 0.658 nan 8.230 nan 0.000 0.415 228 L N 2.388 123.525 121.223 -0.144 0.000 2.333 228 L HA 0.455 4.796 4.340 0.002 0.000 0.280 228 L C -0.552 176.205 176.870 -0.188 0.000 1.004 228 L CA -0.125 54.635 54.840 -0.134 0.000 0.820 228 L CB 1.340 43.317 42.059 -0.137 0.000 1.247 228 L HN 0.523 nan 8.230 nan 0.000 0.416 229 K N 7.456 127.790 120.400 -0.110 0.000 2.484 229 K HA 0.539 4.860 4.320 0.002 0.000 0.226 229 K C -2.766 173.808 176.600 -0.044 0.000 1.031 229 K CA -1.556 54.677 56.287 -0.089 0.000 1.026 229 K CB 0.939 33.432 32.500 -0.011 0.000 1.412 229 K HN 0.432 nan 8.250 nan 0.000 0.492 230 P HA 0.197 nan 4.420 nan 0.000 0.288 230 P C -1.256 176.145 177.300 0.168 0.000 1.297 230 P CA -0.761 62.353 63.100 0.024 0.000 0.864 230 P CB 1.005 32.693 31.700 -0.020 0.000 1.237 231 N N 0.505 119.306 118.700 0.168 0.000 2.513 231 N HA 0.184 4.925 4.740 0.002 0.000 0.274 231 N C 0.185 175.853 175.510 0.264 0.000 1.189 231 N CA -0.312 52.857 53.050 0.198 0.000 0.975 231 N CB 0.504 39.065 38.487 0.124 0.000 1.157 231 N HN 0.386 nan 8.380 nan 0.000 0.465 232 M N 0.541 120.262 119.600 0.201 0.000 2.198 232 M HA 0.123 4.604 4.480 0.002 0.000 0.315 232 M C -0.044 176.291 176.300 0.059 0.000 1.134 232 M CA -0.609 54.716 55.300 0.043 0.000 1.171 232 M CB 0.892 33.384 32.600 -0.179 0.000 1.413 232 M HN 0.224 nan 8.290 nan 0.000 0.467 233 V N 1.672 121.605 119.914 0.033 0.000 2.389 233 V HA 0.344 4.465 4.120 0.002 0.000 0.264 233 V C 0.292 176.385 176.094 -0.001 0.000 1.049 233 V CA -0.168 62.156 62.300 0.040 0.000 0.932 233 V CB 0.266 32.121 31.823 0.054 0.000 1.011 233 V HN 1.000 nan 8.190 nan 0.000 0.475 234 T N 4.201 118.758 114.554 0.006 0.000 2.864 234 T HA 0.658 5.009 4.350 0.002 0.000 0.299 234 T C -3.064 171.601 174.700 -0.058 0.000 1.166 234 T CA -2.048 60.026 62.100 -0.043 0.000 1.007 234 T CB 2.635 71.501 68.868 -0.004 0.000 1.219 234 T HN 0.372 nan 8.240 nan 0.000 0.506 235 P HA 0.325 nan 4.420 nan 0.000 0.274 235 P C 0.619 177.814 177.300 -0.174 0.000 1.246 235 P CA -0.033 62.974 63.100 -0.154 0.000 0.795 235 P CB 0.114 31.770 31.700 -0.073 0.000 1.006 236 G N -0.023 108.463 108.800 -0.524 0.000 2.614 236 G HA2 -0.045 3.916 3.960 0.002 0.000 0.239 236 G HA3 -0.045 3.916 3.960 0.002 0.000 0.239 236 G C 0.982 175.720 174.900 -0.271 0.000 1.240 236 G CA 0.153 44.823 45.100 -0.717 0.000 0.842 236 G HN 0.781 nan 8.290 nan 0.000 0.584 237 H N -0.683 118.309 119.070 -0.130 0.000 2.489 237 H HA 0.142 4.699 4.556 0.002 0.000 0.293 237 H C 1.724 177.019 175.328 -0.055 0.000 1.066 237 H CA 1.627 57.640 56.048 -0.058 0.000 1.305 237 H CB 0.212 29.960 29.762 -0.023 0.000 1.386 237 H HN 0.437 nan 8.280 nan 0.000 0.551 238 A N 0.198 122.578 122.820 -0.733 0.000 2.535 238 A HA 0.232 4.553 4.320 0.002 0.000 0.273 238 A C 0.305 177.733 177.584 -0.259 0.000 1.267 238 A CA -0.117 51.636 52.037 -0.473 0.000 0.940 238 A CB -0.842 17.807 19.000 -0.585 0.000 1.101 238 A HN 0.563 nan 8.150 nan 0.000 0.521 239 C N 1.742 120.912 119.300 -0.216 0.000 2.629 239 C HA 0.334 4.795 4.460 0.002 0.000 0.410 239 C C 2.345 177.296 174.990 -0.065 0.000 1.339 239 C CA 0.815 59.760 59.018 -0.121 0.000 1.810 239 C CB -0.484 27.212 27.740 -0.072 0.000 2.549 239 C HN 0.708 nan 8.230 nan 0.000 0.589 240 T N 2.074 116.592 114.554 -0.059 0.000 2.904 240 T HA -0.098 4.254 4.350 0.002 0.000 0.267 240 T C 0.812 175.471 174.700 -0.068 0.000 1.059 240 T CA 0.866 62.932 62.100 -0.056 0.000 1.137 240 T CB -0.187 68.650 68.868 -0.052 0.000 0.879 240 T HN 0.863 nan 8.240 nan 0.000 0.467 241 Q N 1.305 121.063 119.800 -0.070 0.000 2.332 241 Q HA 0.227 4.568 4.340 0.002 0.000 0.263 241 Q C -0.741 175.126 176.000 -0.222 0.000 0.979 241 Q CA -0.327 55.372 55.803 -0.173 0.000 0.885 241 Q CB 0.482 29.108 28.738 -0.188 0.000 1.218 241 Q HN 0.155 nan 8.270 nan 0.000 0.405 242 K N 2.786 122.975 120.400 -0.351 0.000 2.208 242 K HA 0.436 4.757 4.320 0.002 0.000 0.247 242 K C -1.249 175.055 176.600 -0.495 0.000 0.953 242 K CA -0.457 55.680 56.287 -0.250 0.000 0.837 242 K CB 1.220 33.638 32.500 -0.137 0.000 1.131 242 K HN 0.491 nan 8.250 nan 0.000 0.431 243 Y N -1.244 119.021 120.300 -0.059 0.000 2.638 243 Y HA 0.318 4.869 4.550 0.002 0.000 0.339 243 Y C 0.591 176.431 175.900 -0.101 0.000 1.084 243 Y CA -0.954 57.116 58.100 -0.051 0.000 1.068 243 Y CB 1.692 40.140 38.460 -0.020 0.000 1.294 243 Y HN 0.609 nan 8.280 nan 0.000 0.480 244 S N -0.884 114.873 115.700 0.094 0.000 2.690 244 S HA 0.301 4.772 4.470 0.002 0.000 0.291 244 S C 0.402 174.975 174.600 -0.044 0.000 1.138 244 S CA -0.609 57.563 58.200 -0.047 0.000 1.013 244 S CB 0.776 63.987 63.200 0.018 0.000 1.053 244 S HN 0.741 nan 8.310 nan 0.000 0.539 245 H N 0.889 120.000 119.070 0.068 0.000 2.387 245 H HA -0.051 4.506 4.556 0.002 0.000 0.299 245 H C 1.620 176.971 175.328 0.037 0.000 1.099 245 H CA 2.027 58.102 56.048 0.044 0.000 1.315 245 H CB -0.276 29.506 29.762 0.034 0.000 1.380 245 H HN 0.698 nan 8.280 nan 0.000 0.513 246 E N 0.900 121.191 120.200 0.152 0.000 2.110 246 E HA -0.116 4.235 4.350 0.002 0.000 0.193 246 E C 2.216 178.863 176.600 0.078 0.000 0.988 246 E CA 0.850 57.306 56.400 0.093 0.000 0.804 246 E CB -0.076 29.673 29.700 0.081 0.000 0.745 246 E HN 0.602 nan 8.360 nan 0.000 0.458 247 E N -0.019 120.263 120.200 0.137 0.000 2.107 247 E HA -0.094 4.257 4.350 0.002 0.000 0.191 247 E C 2.080 178.770 176.600 0.151 0.000 0.982 247 E CA 0.659 57.196 56.400 0.229 0.000 0.809 247 E CB -0.089 29.803 29.700 0.320 0.000 0.756 247 E HN 0.274 nan 8.360 nan 0.000 0.459 248 I N 1.184 121.803 120.570 0.082 0.000 2.252 248 I HA -0.241 3.930 4.170 0.002 0.000 0.245 248 I C 2.536 178.650 176.117 -0.004 0.000 1.102 248 I CA 0.857 62.171 61.300 0.023 0.000 1.385 248 I CB -0.245 37.771 38.000 0.027 0.000 1.064 248 I HN 0.077 nan 8.210 nan 0.000 0.414 249 A N 0.258 123.078 122.820 -0.001 0.000 1.930 249 A HA -0.247 4.074 4.320 0.002 0.000 0.217 249 A C 2.248 179.788 177.584 -0.074 0.000 1.175 249 A CA 1.745 53.761 52.037 -0.034 0.000 0.627 249 A CB -0.511 18.484 19.000 -0.008 0.000 0.815 249 A HN 0.373 nan 8.150 nan 0.000 0.443 250 M N 0.195 119.703 119.600 -0.154 0.000 2.132 250 M HA 0.060 4.541 4.480 0.002 0.000 0.263 250 M C 2.137 178.217 176.300 -0.367 0.000 1.065 250 M CA 1.682 56.751 55.300 -0.385 0.000 1.122 250 M CB -0.649 31.474 32.600 -0.795 0.000 1.365 250 M HN 0.345 nan 8.290 nan 0.000 0.411 251 A N -1.178 121.549 122.820 -0.155 0.000 1.902 251 A HA -0.135 4.186 4.320 0.002 0.000 0.217 251 A C 2.184 179.800 177.584 0.054 0.000 1.181 251 A CA 2.267 54.363 52.037 0.097 0.000 0.623 251 A CB -1.358 17.760 19.000 0.197 0.000 0.818 251 A HN 0.568 nan 8.150 nan 0.000 0.443 252 T N -0.417 114.150 114.554 0.021 0.000 2.701 252 T HA -0.099 4.252 4.350 0.002 0.000 0.263 252 T C 1.884 176.643 174.700 0.099 0.000 1.040 252 T CA 1.596 63.728 62.100 0.054 0.000 1.147 252 T CB -0.458 68.400 68.868 -0.017 0.000 0.865 252 T HN 0.137 nan 8.240 nan 0.000 0.426 253 V N 1.671 121.632 119.914 0.079 0.000 2.490 253 V HA -0.175 3.947 4.120 0.002 0.000 0.250 253 V C 2.758 178.931 176.094 0.131 0.000 1.061 253 V CA 1.876 64.262 62.300 0.144 0.000 1.064 253 V CB -1.120 30.766 31.823 0.104 0.000 0.670 253 V HN 0.543 nan 8.190 nan 0.000 0.461 254 T N 0.348 114.933 114.554 0.052 0.000 2.737 254 T HA -0.120 4.231 4.350 0.002 0.000 0.265 254 T C 2.105 176.865 174.700 0.100 0.000 1.038 254 T CA 1.559 63.696 62.100 0.062 0.000 1.144 254 T CB -0.385 68.504 68.868 0.035 0.000 0.866 254 T HN 0.570 nan 8.240 nan 0.000 0.434 255 A N 1.331 124.208 122.820 0.096 0.000 1.883 255 A HA -0.018 4.303 4.320 0.002 0.000 0.217 255 A C 2.298 179.925 177.584 0.072 0.000 1.186 255 A CA 1.295 53.381 52.037 0.083 0.000 0.624 255 A CB -0.869 18.177 19.000 0.078 0.000 0.822 255 A HN 0.479 nan 8.150 nan 0.000 0.444 256 L N -1.383 119.885 121.223 0.074 0.000 2.056 256 L HA -0.152 4.189 4.340 0.002 0.000 0.207 256 L C 2.791 179.769 176.870 0.180 0.000 1.078 256 L CA 1.421 56.253 54.840 -0.013 0.000 0.749 256 L CB -0.491 41.447 42.059 -0.202 0.000 0.901 256 L HN 0.320 nan 8.230 nan 0.000 0.433 257 R N -0.027 120.675 120.500 0.335 0.000 2.193 257 R HA -0.104 4.237 4.340 0.002 0.000 0.229 257 R C 2.124 178.531 176.300 0.180 0.000 1.110 257 R CA 0.979 57.281 56.100 0.337 0.000 0.988 257 R CB -0.128 30.291 30.300 0.199 0.000 0.871 257 R HN 0.342 nan 8.270 nan 0.000 0.458 258 R N -0.721 119.853 120.500 0.125 0.000 2.310 258 R HA 0.027 4.368 4.340 0.002 0.000 0.202 258 R C 1.234 177.567 176.300 0.056 0.000 0.933 258 R CA 1.326 57.474 56.100 0.080 0.000 1.054 258 R CB 0.547 30.890 30.300 0.071 0.000 0.985 258 R HN 0.305 nan 8.270 nan 0.000 0.489 259 T N -4.959 109.624 114.554 0.048 0.000 3.051 259 T HA 0.150 4.502 4.350 0.002 0.000 0.254 259 T C 0.414 175.044 174.700 -0.117 0.000 0.916 259 T CA -0.288 61.818 62.100 0.010 0.000 0.894 259 T CB 0.303 69.197 68.868 0.043 0.000 1.251 259 T HN -0.173 nan 8.240 nan 0.000 0.517 260 V N 4.529 124.348 119.914 -0.157 0.000 2.368 260 V HA 0.401 4.522 4.120 0.002 0.000 0.266 260 V C -2.505 173.518 176.094 -0.117 0.000 1.045 260 V CA -1.972 60.063 62.300 -0.441 0.000 0.899 260 V CB 0.539 31.982 31.823 -0.633 0.000 1.006 260 V HN 0.246 nan 8.190 nan 0.000 0.470 261 P HA 0.112 nan 4.420 nan 0.000 0.266 261 P C -2.023 175.354 177.300 0.127 0.000 1.195 261 P CA -0.976 62.075 63.100 -0.083 0.000 0.768 261 P CB 0.145 31.747 31.700 -0.163 0.000 0.838 262 P HA -0.185 nan 4.420 nan 0.000 0.221 262 P C 1.074 178.405 177.300 0.053 0.000 1.145 262 P CA 1.522 64.621 63.100 -0.002 0.000 0.795 262 P CB -0.264 31.367 31.700 -0.115 0.000 0.775 263 A N -0.817 122.017 122.820 0.024 0.000 2.067 263 A HA -0.045 4.276 4.320 0.002 0.000 0.219 263 A C 1.059 178.630 177.584 -0.021 0.000 1.158 263 A CA 0.597 52.627 52.037 -0.010 0.000 0.661 263 A CB -1.168 17.810 19.000 -0.036 0.000 0.801 263 A HN 0.035 nan 8.150 nan 0.000 0.452 264 V N 1.217 121.146 119.914 0.025 0.000 2.529 264 V HA -0.003 4.118 4.120 0.002 0.000 0.292 264 V C 1.649 177.743 176.094 -0.000 0.000 1.028 264 V CA 0.857 63.144 62.300 -0.022 0.000 1.074 264 V CB 0.636 32.403 31.823 -0.094 0.000 0.958 264 V HN 0.542 nan 8.190 nan 0.000 0.481 265 T N 3.679 118.156 114.554 -0.129 0.000 2.821 265 T HA 0.097 4.448 4.350 0.002 0.000 0.267 265 T C 0.741 175.334 174.700 -0.178 0.000 1.046 265 T CA 1.426 63.380 62.100 -0.243 0.000 1.139 265 T CB -0.000 68.582 68.868 -0.476 0.000 0.871 265 T HN 0.952 nan 8.240 nan 0.000 0.454 266 G N -0.460 108.240 108.800 -0.168 0.000 2.673 266 G HA2 0.517 4.478 3.960 0.002 0.000 0.292 266 G HA3 0.517 4.478 3.960 0.002 0.000 0.292 266 G C -2.004 172.743 174.900 -0.254 0.000 1.450 266 G CA -0.600 44.401 45.100 -0.166 0.000 0.837 266 G HN 0.069 nan 8.290 nan 0.000 0.505 267 V N 1.299 121.026 119.914 -0.311 0.000 2.378 267 V HA 0.612 4.733 4.120 0.002 0.000 0.288 267 V C 0.146 175.930 176.094 -0.517 0.000 1.016 267 V CA -0.457 61.538 62.300 -0.507 0.000 0.840 267 V CB 1.489 32.871 31.823 -0.735 0.000 0.994 267 V HN 1.047 nan 8.190 nan 0.000 0.431 268 T N 1.948 116.235 114.554 -0.445 0.000 3.042 268 T HA 0.571 4.922 4.350 0.002 0.000 0.356 268 T C -0.439 174.129 174.700 -0.220 0.000 1.233 268 T CA -0.409 61.499 62.100 -0.320 0.000 1.038 268 T CB -0.256 68.454 68.868 -0.263 0.000 1.089 268 T HN 0.126 nan 8.240 nan 0.000 0.531 269 F N 3.330 123.274 119.950 -0.009 0.000 2.572 269 F HA 0.328 4.856 4.527 0.002 0.000 0.370 269 F C 0.866 176.807 175.800 0.234 0.000 1.103 269 F CA -1.141 56.920 58.000 0.102 0.000 1.286 269 F CB 0.205 39.302 39.000 0.162 0.000 1.105 269 F HN 0.556 nan 8.300 nan 0.000 0.583 270 L N 0.549 122.022 121.223 0.417 0.000 2.399 270 L HA 0.494 4.835 4.340 0.002 0.000 0.266 270 L C 0.905 177.982 176.870 0.344 0.000 1.114 270 L CA -0.202 54.850 54.840 0.354 0.000 0.804 270 L CB 0.911 43.089 42.059 0.199 0.000 1.146 270 L HN 0.603 nan 8.230 nan 0.000 0.451 271 S N 0.003 115.807 115.700 0.175 0.000 2.470 271 S HA 0.143 4.614 4.470 0.002 0.000 0.225 271 S C 1.436 176.007 174.600 -0.049 0.000 1.006 271 S CA 0.137 58.255 58.200 -0.138 0.000 0.934 271 S CB -0.941 61.955 63.200 -0.506 0.000 0.778 271 S HN 1.623 nan 8.310 nan 0.000 0.517 272 G N 1.382 110.191 108.800 0.015 0.000 2.422 272 G HA2 0.076 4.037 3.960 0.002 0.000 0.301 272 G HA3 0.076 4.037 3.960 0.002 0.000 0.301 272 G C 1.056 175.950 174.900 -0.010 0.000 0.981 272 G CA 0.497 45.608 45.100 0.017 0.000 0.994 272 G HN 1.800 nan 8.290 nan 0.000 0.514 273 G N -2.005 106.774 108.800 -0.035 0.000 2.217 273 G HA2 -0.250 3.711 3.960 0.002 0.000 0.246 273 G HA3 -0.250 3.711 3.960 0.002 0.000 0.246 273 G C 0.480 175.353 174.900 -0.045 0.000 0.990 273 G CA 0.776 45.852 45.100 -0.041 0.000 0.627 273 G HN 1.086 nan 8.290 nan 0.000 0.522 274 Q N 1.250 121.014 119.800 -0.061 0.000 2.421 274 Q HA 0.484 4.825 4.340 0.002 0.000 0.255 274 Q C 1.163 177.113 176.000 -0.084 0.000 1.013 274 Q CA 0.411 56.176 55.803 -0.063 0.000 0.895 274 Q CB 0.782 29.469 28.738 -0.086 0.000 1.271 274 Q HN 0.707 nan 8.270 nan 0.000 0.460 275 S N 0.544 116.212 115.700 -0.054 0.000 2.608 275 S HA 0.027 4.498 4.470 0.002 0.000 0.261 275 S C 0.711 175.257 174.600 -0.090 0.000 1.314 275 S CA -0.530 57.639 58.200 -0.051 0.000 0.992 275 S CB 0.802 63.992 63.200 -0.016 0.000 0.935 275 S HN 0.662 nan 8.310 nan 0.000 0.564 276 E N 0.501 120.656 120.200 -0.075 0.000 2.058 276 E HA -0.181 4.170 4.350 0.002 0.000 0.194 276 E C 1.941 178.487 176.600 -0.090 0.000 0.997 276 E CA 1.255 57.597 56.400 -0.097 0.000 0.801 276 E CB -0.138 29.534 29.700 -0.047 0.000 0.746 276 E HN 0.633 nan 8.360 nan 0.000 0.450 277 E N 0.882 121.061 120.200 -0.035 0.000 2.051 277 E HA -0.212 4.139 4.350 0.002 0.000 0.192 277 E C 1.994 178.587 176.600 -0.012 0.000 0.991 277 E CA 0.911 57.313 56.400 0.004 0.000 0.799 277 E CB -0.139 29.584 29.700 0.039 0.000 0.748 277 E HN 0.305 nan 8.360 nan 0.000 0.449 278 E N 0.204 120.396 120.200 -0.013 0.000 2.058 278 E HA -0.208 4.143 4.350 0.002 0.000 0.194 278 E C 1.952 178.524 176.600 -0.046 0.000 0.997 278 E CA 1.233 57.636 56.400 0.005 0.000 0.801 278 E CB -0.072 29.652 29.700 0.040 0.000 0.746 278 E HN 0.188 nan 8.360 nan 0.000 0.450 279 A N 0.316 123.067 122.820 -0.115 0.000 1.940 279 A HA -0.176 4.145 4.320 0.002 0.000 0.219 279 A C 2.345 179.900 177.584 -0.047 0.000 1.176 279 A CA 1.926 53.855 52.037 -0.179 0.000 0.631 279 A CB -0.472 18.200 19.000 -0.547 0.000 0.814 279 A HN 0.286 nan 8.150 nan 0.000 0.446 280 S N -0.311 115.334 115.700 -0.091 0.000 2.371 280 S HA -0.024 4.447 4.470 0.002 0.000 0.224 280 S C 1.789 176.355 174.600 -0.057 0.000 1.029 280 S CA 1.248 59.354 58.200 -0.157 0.000 0.978 280 S CB -0.425 62.509 63.200 -0.443 0.000 0.833 280 S HN 0.550 nan 8.310 nan 0.000 0.466 281 I N 2.264 122.821 120.570 -0.021 0.000 2.226 281 I HA -0.184 3.987 4.170 0.002 0.000 0.245 281 I C 2.078 178.114 176.117 -0.136 0.000 1.100 281 I CA 0.881 62.125 61.300 -0.093 0.000 1.374 281 I CB -0.423 37.337 38.000 -0.400 0.000 1.057 281 I HN 0.226 nan 8.210 nan 0.000 0.413 282 N N 0.756 119.400 118.700 -0.093 0.000 2.188 282 N HA -0.146 4.595 4.740 0.002 0.000 0.184 282 N C 1.826 177.305 175.510 -0.051 0.000 1.018 282 N CA 1.072 54.104 53.050 -0.029 0.000 0.858 282 N CB -0.377 38.108 38.487 -0.005 0.000 0.989 282 N HN 0.204 nan 8.380 nan 0.000 0.426 283 L N 1.611 122.821 121.223 -0.021 0.000 2.083 283 L HA -0.075 4.266 4.340 0.002 0.000 0.209 283 L C 1.794 178.684 176.870 0.033 0.000 1.083 283 L CA 1.583 56.427 54.840 0.007 0.000 0.752 283 L CB -0.984 41.133 42.059 0.096 0.000 0.899 283 L HN 0.090 nan 8.230 nan 0.000 0.433 284 N N -0.384 118.341 118.700 0.042 0.000 2.106 284 N HA -0.144 4.597 4.740 0.002 0.000 0.188 284 N C 1.826 177.365 175.510 0.049 0.000 1.029 284 N CA 1.558 54.653 53.050 0.074 0.000 0.848 284 N CB -0.228 38.344 38.487 0.141 0.000 1.007 284 N HN 0.441 nan 8.380 nan 0.000 0.423 285 A N 0.337 123.172 122.820 0.025 0.000 1.933 285 A HA -0.049 4.272 4.320 0.002 0.000 0.218 285 A C 2.272 179.869 177.584 0.022 0.000 1.175 285 A CA 0.960 53.015 52.037 0.029 0.000 0.628 285 A CB -0.722 18.307 19.000 0.049 0.000 0.814 285 A HN 0.412 nan 8.150 nan 0.000 0.444 286 I N -0.015 120.559 120.570 0.006 0.000 2.226 286 I HA -0.244 3.927 4.170 0.002 0.000 0.245 286 I C 1.953 178.112 176.117 0.070 0.000 1.100 286 I CA 1.139 62.448 61.300 0.015 0.000 1.374 286 I CB -0.328 37.643 38.000 -0.048 0.000 1.057 286 I HN 0.356 nan 8.210 nan 0.000 0.413 287 N N 0.738 119.485 118.700 0.078 0.000 2.512 287 N HA -0.092 4.649 4.740 0.002 0.000 0.183 287 N C 1.323 176.867 175.510 0.057 0.000 1.073 287 N CA 0.842 53.944 53.050 0.087 0.000 0.911 287 N CB 0.132 38.675 38.487 0.093 0.000 0.964 287 N HN 0.429 nan 8.380 nan 0.000 0.447 288 K N 0.000 120.426 120.400 0.043 0.000 2.367 288 K HA 0.116 4.437 4.320 0.002 0.000 0.194 288 K C 0.392 177.002 176.600 0.017 0.000 1.027 288 K CA -0.250 56.054 56.287 0.029 0.000 1.075 288 K CB 0.498 33.014 32.500 0.027 0.000 0.845 288 K HN 0.011 nan 8.250 nan 0.000 0.529 289 C N 4.215 123.525 119.300 0.017 0.000 2.590 289 C HA 0.065 4.526 4.460 0.002 0.000 0.411 289 C C -1.496 173.488 174.990 -0.010 0.000 1.420 289 C CA -1.561 57.455 59.018 -0.004 0.000 1.643 289 C CB 0.035 27.771 27.740 -0.006 0.000 2.528 289 C HN 0.318 nan 8.230 nan 0.000 0.606 290 P HA 0.147 nan 4.420 nan 0.000 0.249 290 P C -0.648 176.630 177.300 -0.036 0.000 1.686 290 P CA 0.758 63.843 63.100 -0.026 0.000 0.873 290 P CB -0.416 31.269 31.700 -0.025 0.000 1.828 291 L N -0.199 121.005 121.223 -0.033 0.000 2.371 291 L HA 0.437 4.778 4.340 0.002 0.000 0.262 291 L C 0.346 177.188 176.870 -0.047 0.000 1.006 291 L CA -1.454 53.363 54.840 -0.039 0.000 0.818 291 L CB 2.780 44.818 42.059 -0.035 0.000 1.354 291 L HN -0.069 nan 8.230 nan 0.000 0.415 292 L N 2.342 123.521 121.223 -0.073 0.000 2.462 292 L HA 0.133 4.474 4.340 0.002 0.000 0.272 292 L C -0.704 176.042 176.870 -0.207 0.000 1.166 292 L CA 0.088 54.854 54.840 -0.123 0.000 0.880 292 L CB 0.206 42.186 42.059 -0.131 0.000 1.142 292 L HN 0.528 nan 8.230 nan 0.000 0.473 293 K N 6.826 127.078 120.400 -0.248 0.000 2.521 293 K HA 0.333 4.655 4.320 0.002 0.000 0.248 293 K C -1.816 174.421 176.600 -0.606 0.000 0.978 293 K CA -1.192 54.831 56.287 -0.440 0.000 0.947 293 K CB 1.188 33.665 32.500 -0.038 0.000 1.165 293 K HN 0.380 nan 8.250 nan 0.000 0.445 294 P HA -0.041 nan 4.420 nan 0.000 0.249 294 P C -0.900 175.991 177.300 -0.681 0.000 1.241 294 P CA 0.245 62.837 63.100 -0.846 0.000 0.781 294 P CB 0.164 31.353 31.700 -0.852 0.000 1.088 295 W N -0.806 120.457 121.300 -0.062 0.000 3.031 295 W HA 0.664 5.325 4.660 0.002 0.000 0.337 295 W C -0.673 175.800 176.519 -0.077 0.000 1.187 295 W CA -1.706 55.586 57.345 -0.088 0.000 1.166 295 W CB 0.950 30.338 29.460 -0.120 0.000 1.437 295 W HN -0.229 nan 8.180 nan 0.000 0.551 296 A N 2.236 125.162 122.820 0.176 0.000 2.477 296 A HA 0.488 4.809 4.320 0.002 0.000 0.246 296 A C -0.552 177.087 177.584 0.091 0.000 1.078 296 A CA 0.015 52.102 52.037 0.084 0.000 0.770 296 A CB 0.212 19.203 19.000 -0.016 0.000 1.011 296 A HN 0.637 nan 8.150 nan 0.000 0.494 297 L N 3.473 124.771 121.223 0.126 0.000 2.356 297 L HA 0.365 4.706 4.340 0.002 0.000 0.264 297 L C 0.550 177.523 176.870 0.173 0.000 1.029 297 L CA -0.156 54.788 54.840 0.173 0.000 0.897 297 L CB 1.012 43.273 42.059 0.336 0.000 1.256 297 L HN 0.921 nan 8.230 nan 0.000 0.444 298 T N 1.451 116.037 114.554 0.053 0.000 2.644 298 T HA 0.673 5.024 4.350 0.002 0.000 0.253 298 T C -0.992 173.743 174.700 0.058 0.000 0.910 298 T CA -0.324 61.807 62.100 0.051 0.000 1.066 298 T CB 1.068 69.835 68.868 -0.168 0.000 1.484 298 T HN 0.198 nan 8.240 nan 0.000 0.560 299 F N -0.074 119.720 119.950 -0.260 0.000 2.579 299 F HA 0.833 5.361 4.527 0.002 0.000 0.324 299 F C -0.097 175.484 175.800 -0.366 0.000 1.058 299 F CA -1.225 56.454 58.000 -0.535 0.000 0.944 299 F CB 1.741 39.976 39.000 -1.275 0.000 1.245 299 F HN 0.350 nan 8.300 nan 0.000 0.477 300 S N 1.970 117.588 115.700 -0.135 0.000 2.317 300 S HA 0.417 4.888 4.470 0.002 0.000 0.144 300 S C -1.880 172.904 174.600 0.307 0.000 1.660 300 S CA -0.377 57.834 58.200 0.018 0.000 1.273 300 S CB -0.609 62.599 63.200 0.013 0.000 1.330 300 S HN 0.502 nan 8.310 nan 0.000 0.395 301 Y N 1.167 121.645 120.300 0.297 0.000 2.323 301 Y HA 0.622 5.173 4.550 0.002 0.000 0.331 301 Y C 1.244 177.235 175.900 0.150 0.000 1.092 301 Y CA -0.669 57.558 58.100 0.212 0.000 1.150 301 Y CB 1.331 39.908 38.460 0.195 0.000 1.200 301 Y HN 0.499 nan 8.280 nan 0.000 0.472 302 G N 2.558 111.509 108.800 0.253 0.000 2.598 302 G HA2 0.013 3.974 3.960 0.002 0.000 0.225 302 G HA3 0.013 3.974 3.960 0.002 0.000 0.225 302 G C 1.358 176.323 174.900 0.109 0.000 1.631 302 G CA -0.192 44.995 45.100 0.145 0.000 0.821 302 G HN 0.542 nan 8.290 nan 0.000 0.610 303 R N 0.706 121.240 120.500 0.058 0.000 2.105 303 R HA 0.026 4.367 4.340 0.002 0.000 0.239 303 R C 2.710 179.010 176.300 -0.000 0.000 1.135 303 R CA 1.171 57.286 56.100 0.025 0.000 0.967 303 R CB -0.311 29.985 30.300 -0.008 0.000 0.861 303 R HN 0.336 nan 8.270 nan 0.000 0.442 304 A N 0.293 123.071 122.820 -0.069 0.000 2.172 304 A HA -0.030 4.292 4.320 0.002 0.000 0.216 304 A C 1.773 179.356 177.584 -0.002 0.000 1.154 304 A CA 0.939 52.878 52.037 -0.164 0.000 0.701 304 A CB -0.070 18.550 19.000 -0.633 0.000 0.789 304 A HN 0.221 nan 8.150 nan 0.000 0.465 305 L N -2.233 119.064 121.223 0.124 0.000 2.701 305 L HA 0.118 4.459 4.340 0.002 0.000 0.238 305 L C 1.926 178.930 176.870 0.224 0.000 1.106 305 L CA 0.282 55.250 54.840 0.213 0.000 0.898 305 L CB 0.231 42.494 42.059 0.340 0.000 1.188 305 L HN 0.387 nan 8.230 nan 0.000 0.508 306 Q N -0.758 119.128 119.800 0.144 0.000 2.280 306 Q HA 0.225 4.566 4.340 0.002 0.000 0.228 306 Q C 2.157 178.244 176.000 0.146 0.000 0.857 306 Q CA 0.513 56.407 55.803 0.151 0.000 0.939 306 Q CB 0.673 29.511 28.738 0.166 0.000 1.114 306 Q HN 0.382 nan 8.270 nan 0.000 0.514 307 A N 1.309 124.185 122.820 0.093 0.000 1.859 307 A HA -0.275 4.046 4.320 0.002 0.000 0.218 307 A C 2.210 179.844 177.584 0.084 0.000 1.209 307 A CA 2.368 54.446 52.037 0.068 0.000 0.639 307 A CB -0.799 18.220 19.000 0.032 0.000 0.835 307 A HN 0.269 nan 8.150 nan 0.000 0.450 308 S N -0.447 115.306 115.700 0.088 0.000 2.406 308 S HA 0.092 4.564 4.470 0.002 0.000 0.228 308 S C 2.258 176.939 174.600 0.136 0.000 1.020 308 S CA 1.013 59.269 58.200 0.094 0.000 0.965 308 S CB -0.451 62.796 63.200 0.078 0.000 0.798 308 S HN 0.830 nan 8.310 nan 0.000 0.488 309 A N 1.396 124.317 122.820 0.169 0.000 1.902 309 A HA -0.031 4.290 4.320 0.002 0.000 0.217 309 A C 2.104 179.863 177.584 0.292 0.000 1.181 309 A CA 1.256 53.420 52.037 0.213 0.000 0.623 309 A CB -0.654 18.465 19.000 0.198 0.000 0.818 309 A HN 0.421 nan 8.150 nan 0.000 0.443 310 L N -0.380 121.010 121.223 0.278 0.000 2.093 310 L HA -0.066 4.275 4.340 0.002 0.000 0.208 310 L C 2.273 179.271 176.870 0.213 0.000 1.085 310 L CA 2.375 57.365 54.840 0.251 0.000 0.755 310 L CB -0.347 41.753 42.059 0.069 0.000 0.904 310 L HN 0.425 nan 8.230 nan 0.000 0.435 311 K N -0.889 119.597 120.400 0.144 0.000 2.062 311 K HA -0.065 4.256 4.320 0.002 0.000 0.205 311 K C 1.972 178.639 176.600 0.112 0.000 1.051 311 K CA 1.027 57.368 56.287 0.090 0.000 0.941 311 K CB -0.139 32.399 32.500 0.062 0.000 0.719 311 K HN 0.406 nan 8.250 nan 0.000 0.440 312 A N 0.348 123.263 122.820 0.158 0.000 2.015 312 A HA -0.155 4.166 4.320 0.002 0.000 0.219 312 A C 1.757 179.482 177.584 0.236 0.000 1.163 312 A CA 1.022 53.156 52.037 0.162 0.000 0.646 312 A CB -0.688 18.407 19.000 0.158 0.000 0.806 312 A HN 0.667 nan 8.150 nan 0.000 0.448 313 W N 0.071 121.422 121.300 0.084 0.000 2.418 313 W HA 0.203 4.864 4.660 0.002 0.000 0.319 313 W C 1.656 178.215 176.519 0.067 0.000 1.183 313 W CA 1.946 59.358 57.345 0.110 0.000 1.327 313 W CB -0.719 28.838 29.460 0.162 0.000 1.163 313 W HN 0.705 nan 8.180 nan 0.000 0.479 314 G N -0.282 108.429 108.800 -0.148 0.000 2.168 314 G HA2 -0.094 3.868 3.960 0.002 0.000 0.257 314 G HA3 -0.094 3.868 3.960 0.002 0.000 0.257 314 G C 1.271 175.702 174.900 -0.782 0.000 0.997 314 G CA 1.210 46.087 45.100 -0.373 0.000 0.708 314 G HN 1.641 nan 8.290 nan 0.000 0.520 315 G N -1.458 106.251 108.800 -1.820 0.000 2.159 315 G HA2 -0.260 3.701 3.960 0.002 0.000 0.256 315 G HA3 -0.260 3.701 3.960 0.002 0.000 0.256 315 G C 0.214 174.588 174.900 -0.878 0.000 0.977 315 G CA 1.076 45.117 45.100 -1.765 0.000 0.652 315 G HN 1.065 nan 8.290 nan 0.000 0.531 316 K N 0.330 120.341 120.400 -0.648 0.000 2.240 316 K HA 0.416 4.737 4.320 0.002 0.000 0.271 316 K C 1.134 177.808 176.600 0.124 0.000 1.018 316 K CA -0.668 55.511 56.287 -0.181 0.000 0.874 316 K CB 1.351 33.788 32.500 -0.106 0.000 1.098 316 K HN 0.105 nan 8.250 nan 0.000 0.458 317 K N 1.735 122.185 120.400 0.083 0.000 2.280 317 K HA -0.155 4.166 4.320 0.002 0.000 0.202 317 K C 1.371 178.130 176.600 0.265 0.000 1.047 317 K CA 1.136 57.531 56.287 0.180 0.000 0.942 317 K CB 0.245 32.692 32.500 -0.087 0.000 0.739 317 K HN 0.591 nan 8.250 nan 0.000 0.457 318 E N 0.422 120.719 120.200 0.162 0.000 2.511 318 E HA -0.094 4.257 4.350 0.002 0.000 0.196 318 E C 0.416 177.116 176.600 0.168 0.000 1.066 318 E CA 0.616 57.101 56.400 0.141 0.000 0.871 318 E CB -0.024 29.724 29.700 0.080 0.000 0.863 318 E HN 0.189 nan 8.360 nan 0.000 0.520 319 N N 0.933 119.776 118.700 0.238 0.000 2.251 319 N HA 0.056 4.798 4.740 0.002 0.000 0.217 319 N C 1.321 177.017 175.510 0.309 0.000 1.124 319 N CA -0.112 53.085 53.050 0.245 0.000 0.843 319 N CB 0.411 39.041 38.487 0.239 0.000 1.024 319 N HN 0.127 nan 8.380 nan 0.000 0.501 320 L N 1.718 123.130 121.223 0.315 0.000 1.956 320 L HA -0.177 4.164 4.340 0.002 0.000 0.216 320 L C 1.871 178.816 176.870 0.125 0.000 1.073 320 L CA 2.017 56.996 54.840 0.231 0.000 0.762 320 L CB -0.350 41.838 42.059 0.215 0.000 0.889 320 L HN -0.045 nan 8.230 nan 0.000 0.433 321 K N -0.675 119.791 120.400 0.110 0.000 2.147 321 K HA -0.119 4.202 4.320 0.002 0.000 0.205 321 K C 2.038 178.690 176.600 0.087 0.000 1.049 321 K CA 1.222 57.556 56.287 0.079 0.000 0.936 321 K CB -0.394 32.147 32.500 0.069 0.000 0.722 321 K HN 0.544 nan 8.250 nan 0.000 0.446 322 A N 1.583 124.468 122.820 0.109 0.000 1.877 322 A HA -0.110 4.211 4.320 0.002 0.000 0.216 322 A C 2.389 180.046 177.584 0.121 0.000 1.186 322 A CA 1.821 53.922 52.037 0.106 0.000 0.620 322 A CB -0.661 18.407 19.000 0.113 0.000 0.822 322 A HN 0.324 nan 8.150 nan 0.000 0.443 323 A N -0.696 122.219 122.820 0.158 0.000 1.898 323 A HA -0.195 4.126 4.320 0.002 0.000 0.216 323 A C 2.121 179.782 177.584 0.128 0.000 1.181 323 A CA 1.597 53.738 52.037 0.172 0.000 0.620 323 A CB -0.599 18.543 19.000 0.237 0.000 0.819 323 A HN 0.646 nan 8.150 nan 0.000 0.442 324 Q N -1.055 118.798 119.800 0.088 0.000 2.124 324 Q HA -0.227 4.114 4.340 0.002 0.000 0.202 324 Q C 2.055 178.124 176.000 0.116 0.000 0.977 324 Q CA 1.525 57.385 55.803 0.096 0.000 0.850 324 Q CB -0.161 28.604 28.738 0.045 0.000 0.901 324 Q HN 0.687 nan 8.270 nan 0.000 0.429 325 E N 0.984 121.233 120.200 0.082 0.000 2.085 325 E HA -0.197 4.154 4.350 0.002 0.000 0.194 325 E C 1.739 178.371 176.600 0.054 0.000 0.994 325 E CA 1.155 57.588 56.400 0.055 0.000 0.801 325 E CB 0.096 29.827 29.700 0.051 0.000 0.743 325 E HN 0.230 nan 8.360 nan 0.000 0.453 326 E N -0.667 119.585 120.200 0.087 0.000 2.106 326 E HA -0.181 4.170 4.350 0.002 0.000 0.192 326 E C 1.964 178.624 176.600 0.101 0.000 0.984 326 E CA 0.931 57.383 56.400 0.087 0.000 0.806 326 E CB -0.544 29.221 29.700 0.109 0.000 0.750 326 E HN 0.434 nan 8.360 nan 0.000 0.458 327 Y N 1.725 122.030 120.300 0.008 0.000 2.163 327 Y HA -0.181 4.370 4.550 0.002 0.000 0.288 327 Y C 2.213 178.103 175.900 -0.017 0.000 1.136 327 Y CA 0.964 59.058 58.100 -0.010 0.000 1.147 327 Y CB -0.515 37.922 38.460 -0.037 0.000 0.987 327 Y HN -0.209 nan 8.280 nan 0.000 0.509 328 V N 1.420 121.175 119.914 -0.265 0.000 2.332 328 V HA -0.340 3.781 4.120 0.002 0.000 0.248 328 V C 2.398 178.349 176.094 -0.238 0.000 1.055 328 V CA 2.351 64.448 62.300 -0.340 0.000 1.038 328 V CB -0.657 31.084 31.823 -0.137 0.000 0.651 328 V HN 0.361 nan 8.190 nan 0.000 0.450 329 K N -0.290 120.035 120.400 -0.125 0.000 2.057 329 K HA -0.148 4.173 4.320 0.002 0.000 0.207 329 K C 2.359 178.889 176.600 -0.117 0.000 1.049 329 K CA 1.069 57.307 56.287 -0.081 0.000 0.931 329 K CB -0.224 32.263 32.500 -0.022 0.000 0.714 329 K HN 0.297 nan 8.250 nan 0.000 0.440 330 R N 0.277 120.696 120.500 -0.135 0.000 2.153 330 R HA 0.049 4.390 4.340 0.002 0.000 0.218 330 R C 2.087 178.230 176.300 -0.262 0.000 1.072 330 R CA 0.935 56.940 56.100 -0.158 0.000 0.990 330 R CB -0.775 29.488 30.300 -0.061 0.000 0.889 330 R HN 0.207 nan 8.270 nan 0.000 0.452 331 A N 1.084 123.705 122.820 -0.332 0.000 1.897 331 A HA -0.036 4.285 4.320 0.002 0.000 0.215 331 A C 2.297 179.735 177.584 -0.243 0.000 1.181 331 A CA 0.871 52.710 52.037 -0.330 0.000 0.620 331 A CB -0.474 18.238 19.000 -0.481 0.000 0.821 331 A HN 0.163 nan 8.150 nan 0.000 0.443 332 L N -0.691 120.412 121.223 -0.201 0.000 2.017 332 L HA -0.193 4.148 4.340 0.002 0.000 0.208 332 L C 3.135 179.920 176.870 -0.142 0.000 1.073 332 L CA 1.110 55.877 54.840 -0.123 0.000 0.745 332 L CB -0.663 41.350 42.059 -0.077 0.000 0.894 332 L HN 0.436 nan 8.230 nan 0.000 0.432 333 A N 0.349 123.044 122.820 -0.208 0.000 1.883 333 A HA -0.225 4.096 4.320 0.002 0.000 0.217 333 A C 2.059 179.269 177.584 -0.624 0.000 1.186 333 A CA 2.038 53.829 52.037 -0.411 0.000 0.624 333 A CB -0.604 18.108 19.000 -0.482 0.000 0.822 333 A HN 0.471 nan 8.150 nan 0.000 0.444 334 N N -0.384 117.977 118.700 -0.564 0.000 2.331 334 N HA -0.087 4.654 4.740 0.002 0.000 0.180 334 N C 1.951 177.224 175.510 -0.395 0.000 1.019 334 N CA 1.252 53.889 53.050 -0.688 0.000 0.881 334 N CB -0.232 37.478 38.487 -1.294 0.000 0.972 334 N HN 0.502 nan 8.380 nan 0.000 0.435 335 S N 0.921 116.507 115.700 -0.189 0.000 2.383 335 S HA 0.056 4.527 4.470 0.002 0.000 0.227 335 S C 1.989 176.612 174.600 0.037 0.000 1.026 335 S CA 0.536 58.772 58.200 0.060 0.000 0.981 335 S CB -0.054 63.172 63.200 0.044 0.000 0.818 335 S HN 0.198 nan 8.310 nan 0.000 0.472 336 L N 0.882 122.101 121.223 -0.006 0.000 2.109 336 L HA 0.040 4.381 4.340 0.002 0.000 0.207 336 L C 2.970 179.886 176.870 0.076 0.000 1.086 336 L CA 1.028 55.905 54.840 0.062 0.000 0.760 336 L CB -0.700 41.446 42.059 0.145 0.000 0.910 336 L HN 0.398 nan 8.230 nan 0.000 0.437 337 A N 0.213 123.030 122.820 -0.005 0.000 1.902 337 A HA -0.267 4.054 4.320 0.002 0.000 0.217 337 A C 2.331 179.954 177.584 0.066 0.000 1.181 337 A CA 1.722 53.770 52.037 0.019 0.000 0.623 337 A CB -1.201 17.709 19.000 -0.150 0.000 0.818 337 A HN 0.708 nan 8.150 nan 0.000 0.443 338 C N -1.430 117.924 119.300 0.091 0.000 2.525 338 C HA 0.211 4.673 4.460 0.002 0.000 0.279 338 C C 1.582 176.633 174.990 0.101 0.000 1.437 338 C CA 0.544 59.646 59.018 0.139 0.000 1.704 338 C CB -1.741 26.124 27.740 0.208 0.000 1.672 338 C HN 0.620 nan 8.230 nan 0.000 0.582 339 Q N 0.008 119.858 119.800 0.084 0.000 2.164 339 Q HA 0.273 4.614 4.340 0.002 0.000 0.226 339 Q C 1.499 177.538 176.000 0.064 0.000 0.813 339 Q CA 0.430 56.273 55.803 0.067 0.000 0.978 339 Q CB 0.841 29.614 28.738 0.057 0.000 1.149 339 Q HN 0.722 nan 8.270 nan 0.000 0.489 340 G N 2.274 111.120 108.800 0.076 0.000 2.179 340 G HA2 -0.319 3.642 3.960 0.002 0.000 0.257 340 G HA3 -0.319 3.642 3.960 0.002 0.000 0.257 340 G C 0.420 175.360 174.900 0.067 0.000 1.010 340 G CA 0.669 45.811 45.100 0.070 0.000 0.736 340 G HN 0.285 nan 8.290 nan 0.000 0.513 341 K N -0.843 119.607 120.400 0.084 0.000 2.514 341 K HA 0.276 4.597 4.320 0.002 0.000 0.207 341 K C -0.072 176.595 176.600 0.111 0.000 1.035 341 K CA -0.556 55.774 56.287 0.072 0.000 1.113 341 K CB 0.725 33.260 32.500 0.058 0.000 0.846 341 K HN 0.379 nan 8.250 nan 0.000 0.491 342 Y N 2.145 122.435 120.300 -0.016 0.000 2.328 342 Y HA 0.188 4.739 4.550 0.002 0.000 0.337 342 Y C -0.252 175.628 175.900 -0.033 0.000 1.008 342 Y CA -0.750 57.333 58.100 -0.028 0.000 1.129 342 Y CB 1.083 39.520 38.460 -0.038 0.000 1.185 342 Y HN 0.010 nan 8.280 nan 0.000 0.476 343 T N 4.205 118.336 114.554 -0.705 0.000 2.848 343 T HA 0.372 4.723 4.350 0.002 0.000 0.285 343 T C -2.350 171.800 174.700 -0.916 0.000 0.995 343 T CA -2.377 59.364 62.100 -0.598 0.000 0.970 343 T CB 1.875 70.573 68.868 -0.283 0.000 0.976 343 T HN 0.418 nan 8.240 nan 0.000 0.441 344 P HA 0.010 nan 4.420 nan 0.000 0.234 344 P C 0.511 177.661 177.300 -0.251 0.000 1.162 344 P CA 0.551 63.386 63.100 -0.441 0.000 0.759 344 P CB 0.102 31.689 31.700 -0.188 0.000 0.813 360 N N 0.730 119.376 118.700 -0.090 0.000 2.398 360 N HA 0.082 4.823 4.740 0.002 0.000 0.188 360 N C 0.946 176.491 175.510 0.060 0.000 1.122 360 N CA 0.222 53.275 53.050 0.004 0.000 0.866 360 N CB -0.241 38.139 38.487 -0.178 0.000 0.970 360 N HN 0.515 nan 8.380 nan 0.000 0.462 361 H N -0.349 118.831 119.070 0.184 0.000 2.555 361 H HA 0.271 4.828 4.556 0.002 0.000 0.269 361 H C 1.249 176.652 175.328 0.125 0.000 0.988 361 H CA 0.767 56.898 56.048 0.137 0.000 1.178 361 H CB 0.198 30.011 29.762 0.085 0.000 1.373 361 H HN 0.506 nan 8.280 nan 0.000 0.588 362 A N 0.085 123.030 122.820 0.208 0.000 2.238 362 A HA 0.089 4.410 4.320 0.002 0.000 0.208 362 A C 0.183 177.675 177.584 -0.154 0.000 1.177 362 A CA 0.073 52.116 52.037 0.009 0.000 0.804 362 A CB -0.228 18.721 19.000 -0.084 0.000 0.823 362 A HN 0.158 nan 8.150 nan 0.000 0.482 363 Y N 0.000 120.343 120.300 0.071 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 363 Y CA 0.000 58.139 58.100 0.066 0.000 1.940 363 Y CB 0.000 38.487 38.460 0.046 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758