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 3dfo_1_C DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AANESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGXXXX 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 0.000 177.114 177.300 -0.310 0.000 1.155 1 P CA 0.000 63.014 63.100 -0.143 0.000 0.800 1 P CB 0.000 31.578 31.700 -0.203 0.000 0.726 2 H N 0.639 119.724 119.070 0.025 0.000 2.495 2 H HA 0.516 5.072 4.556 0.000 0.000 0.348 2 H C -0.510 174.755 175.328 -0.105 0.000 1.113 2 H CA -0.372 55.647 56.048 -0.047 0.000 1.195 2 H CB 2.645 32.389 29.762 -0.031 0.000 1.521 2 H HN -0.037 nan 8.280 nan 0.000 0.509 3 S N 1.668 117.299 115.700 -0.115 0.000 2.525 3 S HA 0.244 4.714 4.470 -0.000 0.000 0.278 3 S C -0.672 173.676 174.600 -0.421 0.000 1.234 3 S CA -0.492 57.602 58.200 -0.177 0.000 1.058 3 S CB 0.008 63.138 63.200 -0.117 0.000 0.983 3 S HN 0.639 nan 8.310 nan 0.000 0.495 4 H N 2.782 121.791 119.070 -0.101 0.000 2.429 4 H HA 0.338 4.895 4.556 0.001 0.000 0.231 4 H C -2.457 172.811 175.328 -0.100 0.000 1.416 4 H CA -1.222 54.778 56.048 -0.081 0.000 1.443 4 H CB -0.034 29.685 29.762 -0.072 0.000 1.591 4 H HN 0.517 nan 8.280 nan 0.000 0.507 5 P HA -0.160 nan 4.420 nan 0.000 0.251 5 P C 0.686 177.974 177.300 -0.019 0.000 1.116 5 P CA 0.463 63.541 63.100 -0.037 0.000 0.776 5 P CB 0.554 32.229 31.700 -0.042 0.000 0.701 6 A N 4.147 126.955 122.820 -0.019 0.000 1.968 6 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 6 A C 0.772 178.347 177.584 -0.016 0.000 1.169 6 A CA 1.053 53.094 52.037 0.006 0.000 0.638 6 A CB -0.153 18.877 19.000 0.051 0.000 0.812 6 A HN 0.510 nan 8.150 nan 0.000 0.446 7 L N -0.407 120.785 121.223 -0.050 0.000 2.370 7 L HA 0.422 4.762 4.340 -0.000 0.000 0.266 7 L C 0.241 177.048 176.870 -0.105 0.000 1.002 7 L CA -0.809 53.977 54.840 -0.090 0.000 0.818 7 L CB 2.286 44.248 42.059 -0.161 0.000 1.325 7 L HN 0.224 nan 8.230 nan 0.000 0.418 8 T N -2.358 112.140 114.554 -0.093 0.000 2.847 8 T HA 0.347 4.697 4.350 -0.000 0.000 0.279 8 T C -2.096 172.537 174.700 -0.112 0.000 0.984 8 T CA -1.739 60.312 62.100 -0.082 0.000 0.988 8 T CB 1.575 70.411 68.868 -0.054 0.000 1.040 8 T HN 0.296 nan 8.240 nan 0.000 0.528 9 P HA -0.050 nan 4.420 nan 0.000 0.216 9 P C 1.221 178.475 177.300 -0.077 0.000 1.150 9 P CA 0.982 64.028 63.100 -0.088 0.000 0.837 9 P CB 0.056 31.724 31.700 -0.054 0.000 0.786 10 E N -0.543 119.624 120.200 -0.056 0.000 2.072 10 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 10 E C 2.131 178.707 176.600 -0.041 0.000 0.985 10 E CA 1.175 57.553 56.400 -0.037 0.000 0.801 10 E CB -0.835 28.850 29.700 -0.025 0.000 0.750 10 E HN 0.384 nan 8.360 nan 0.000 0.452 11 Q N 0.340 120.103 119.800 -0.062 0.000 2.119 11 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 11 Q C 1.999 177.945 176.000 -0.089 0.000 0.972 11 Q CA 1.170 56.938 55.803 -0.060 0.000 0.847 11 Q CB -0.086 28.611 28.738 -0.067 0.000 0.903 11 Q HN 0.185 nan 8.270 nan 0.000 0.433 12 K N 0.841 121.121 120.400 -0.201 0.000 2.057 12 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 12 K C 2.082 178.676 176.600 -0.008 0.000 1.049 12 K CA 1.058 57.126 56.287 -0.364 0.000 0.931 12 K CB -0.076 32.021 32.500 -0.671 0.000 0.714 12 K HN 0.041 nan 8.250 nan 0.000 0.440 13 K N 1.649 122.047 120.400 -0.005 0.000 2.032 13 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 13 K C 2.134 178.777 176.600 0.071 0.000 1.048 13 K CA 1.809 58.125 56.287 0.049 0.000 0.927 13 K CB 0.006 32.515 32.500 0.014 0.000 0.712 13 K HN 0.153 nan 8.250 nan 0.000 0.441 14 E N 0.638 120.867 120.200 0.049 0.000 2.051 14 E HA -0.213 4.136 4.350 -0.000 0.000 0.192 14 E C 2.118 178.774 176.600 0.093 0.000 0.991 14 E CA 1.311 57.745 56.400 0.058 0.000 0.799 14 E CB -0.119 29.604 29.700 0.039 0.000 0.748 14 E HN 0.352 nan 8.360 nan 0.000 0.449 15 L N 0.492 121.790 121.223 0.124 0.000 2.046 15 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 15 L C 2.868 179.854 176.870 0.193 0.000 1.077 15 L CA 1.308 56.249 54.840 0.168 0.000 0.747 15 L CB -0.539 41.662 42.059 0.236 0.000 0.896 15 L HN 0.199 nan 8.230 nan 0.000 0.432 16 S N -0.318 115.545 115.700 0.273 0.000 2.356 16 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 16 S C 1.669 176.432 174.600 0.272 0.000 1.032 16 S CA 1.594 59.956 58.200 0.270 0.000 1.005 16 S CB -0.222 63.155 63.200 0.296 0.000 0.867 16 S HN 0.390 nan 8.310 nan 0.000 0.449 17 D N 1.245 121.739 120.400 0.156 0.000 2.123 17 D HA -0.057 4.583 4.640 -0.000 0.000 0.196 17 D C 1.898 178.261 176.300 0.106 0.000 0.992 17 D CA 1.168 55.230 54.000 0.103 0.000 0.833 17 D CB -0.424 40.407 40.800 0.051 0.000 0.954 17 D HN 0.471 nan 8.370 nan 0.000 0.455 18 I N 1.152 121.776 120.570 0.089 0.000 2.179 18 I HA -0.256 3.913 4.170 -0.000 0.000 0.242 18 I C 2.508 178.629 176.117 0.007 0.000 1.088 18 I CA 1.055 62.389 61.300 0.057 0.000 1.357 18 I CB -0.229 37.816 38.000 0.075 0.000 1.051 18 I HN -0.075 nan 8.210 nan 0.000 0.409 19 A N 0.223 123.047 122.820 0.005 0.000 1.908 19 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 19 A C 2.065 179.556 177.584 -0.156 0.000 1.181 19 A CA 1.955 53.925 52.037 -0.111 0.000 0.627 19 A CB -1.062 17.860 19.000 -0.130 0.000 0.818 19 A HN 0.445 nan 8.150 nan 0.000 0.445 20 H N -1.085 117.944 119.070 -0.068 0.000 2.389 20 H HA 0.016 4.571 4.556 -0.000 0.000 0.299 20 H C 2.312 177.596 175.328 -0.073 0.000 1.081 20 H CA 1.650 57.660 56.048 -0.064 0.000 1.345 20 H CB -0.039 29.700 29.762 -0.037 0.000 1.393 20 H HN 0.425 nan 8.280 nan 0.000 0.520 21 R N -0.023 120.506 120.500 0.049 0.000 2.092 21 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 21 R C 2.037 178.295 176.300 -0.070 0.000 1.119 21 R CA 1.181 57.279 56.100 -0.002 0.000 0.970 21 R CB -0.135 30.169 30.300 0.006 0.000 0.864 21 R HN 0.327 nan 8.270 nan 0.000 0.440 22 I N 0.149 120.636 120.570 -0.139 0.000 2.252 22 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 22 I C 1.469 177.438 176.117 -0.248 0.000 1.102 22 I CA 1.064 62.217 61.300 -0.245 0.000 1.385 22 I CB 0.021 37.762 38.000 -0.432 0.000 1.064 22 I HN 0.058 nan 8.210 nan 0.000 0.414 23 V N -1.490 118.295 119.914 -0.216 0.000 3.177 23 V HA 0.534 4.654 4.120 -0.000 0.000 0.342 23 V C 0.885 176.907 176.094 -0.121 0.000 1.379 23 V CA -0.781 61.396 62.300 -0.206 0.000 1.191 23 V CB -1.053 30.636 31.823 -0.225 0.000 1.167 23 V HN 0.157 nan 8.190 nan 0.000 0.471 24 A N 1.492 124.265 122.820 -0.080 0.000 2.547 24 A HA 0.419 4.739 4.320 -0.000 0.000 0.233 24 A C -1.909 175.657 177.584 -0.029 0.000 1.067 24 A CA -0.594 51.426 52.037 -0.028 0.000 0.763 24 A CB -0.732 18.259 19.000 -0.015 0.000 1.007 24 A HN 0.493 nan 8.150 nan 0.000 0.506 25 P HA 0.125 nan 4.420 nan 0.000 0.257 25 P C 1.063 178.367 177.300 0.007 0.000 1.162 25 P CA 2.238 65.340 63.100 0.004 0.000 0.762 25 P CB 0.196 31.903 31.700 0.011 0.000 0.753 26 G N 2.331 111.143 108.800 0.020 0.000 2.225 26 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 26 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 26 G C 0.049 174.977 174.900 0.048 0.000 0.988 26 G CA -0.097 45.028 45.100 0.042 0.000 0.625 26 G HN 0.536 nan 8.290 nan 0.000 0.527 27 K N 0.356 120.745 120.400 -0.018 0.000 2.118 27 K HA 0.654 4.973 4.320 -0.000 0.000 0.254 27 K C 0.554 176.972 176.600 -0.303 0.000 0.961 27 K CA -0.133 56.105 56.287 -0.082 0.000 0.876 27 K CB 1.948 34.390 32.500 -0.096 0.000 1.077 27 K HN 0.358 nan 8.250 nan 0.000 0.440 28 G N 1.118 109.558 108.800 -0.599 0.000 3.086 28 G HA2 0.649 4.609 3.960 -0.000 0.000 0.282 28 G HA3 0.649 4.609 3.960 -0.000 0.000 0.282 28 G C -1.203 173.113 174.900 -0.974 0.000 1.343 28 G CA -0.793 43.370 45.100 -1.562 0.000 0.895 28 G HN 0.449 nan 8.290 nan 0.000 0.557 29 I N 0.446 120.443 120.570 -0.955 0.000 2.465 29 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 29 I C -0.979 175.169 176.117 0.051 0.000 1.014 29 I CA -0.746 60.387 61.300 -0.280 0.000 1.093 29 I CB 2.156 40.037 38.000 -0.200 0.000 1.267 29 I HN 0.301 nan 8.210 nan 0.000 0.431 30 L N 6.940 128.253 121.223 0.150 0.000 2.260 30 L HA 0.583 4.923 4.340 -0.000 0.000 0.289 30 L C 0.163 177.115 176.870 0.137 0.000 1.057 30 L CA 0.063 55.029 54.840 0.211 0.000 0.811 30 L CB 0.870 43.033 42.059 0.174 0.000 1.184 30 L HN 0.674 nan 8.230 nan 0.000 0.429 31 A N 5.043 127.958 122.820 0.158 0.000 2.506 31 A HA 0.691 5.011 4.320 -0.000 0.000 0.320 31 A C 0.547 178.173 177.584 0.070 0.000 1.424 31 A CA 0.124 52.232 52.037 0.119 0.000 1.044 31 A CB -0.046 19.044 19.000 0.149 0.000 1.140 31 A HN 1.098 nan 8.150 nan 0.000 0.538 32 A N 3.349 126.180 122.820 0.018 0.000 2.749 32 A HA 0.252 4.572 4.320 -0.000 0.000 0.299 32 A C 0.645 178.234 177.584 0.008 0.000 1.105 32 A CA -0.282 51.742 52.037 -0.021 0.000 0.987 32 A CB -0.325 18.596 19.000 -0.133 0.000 1.180 32 A HN 0.814 nan 8.150 nan 0.000 0.528 33 N N -0.025 118.699 118.700 0.041 0.000 2.327 33 N HA 0.044 4.784 4.740 -0.000 0.000 0.231 33 N C -0.850 174.688 175.510 0.047 0.000 1.130 33 N CA -0.138 52.967 53.050 0.092 0.000 0.845 33 N CB 0.239 38.781 38.487 0.090 0.000 1.073 33 N HN 0.352 nan 8.380 nan 0.000 0.496 34 E N 1.353 121.534 120.200 -0.031 0.000 2.415 34 E HA 0.055 4.405 4.350 -0.000 0.000 0.263 34 E C 0.470 176.807 176.600 -0.439 0.000 0.995 34 E CA -0.186 56.128 56.400 -0.143 0.000 0.915 34 E CB 0.678 30.335 29.700 -0.072 0.000 0.951 34 E HN 0.401 nan 8.360 nan 0.000 0.449 35 S N 1.666 116.971 115.700 -0.659 0.000 2.634 35 S HA 0.099 4.569 4.470 -0.000 0.000 0.261 35 S C 1.082 175.309 174.600 -0.622 0.000 1.271 35 S CA -0.374 57.062 58.200 -1.273 0.000 0.985 35 S CB 0.928 63.653 63.200 -0.791 0.000 0.968 35 S HN 0.497 nan 8.310 nan 0.000 0.568 36 T N 1.281 115.551 114.554 -0.474 0.000 2.652 36 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 36 T C 2.054 176.679 174.700 -0.124 0.000 1.039 36 T CA 1.828 63.828 62.100 -0.167 0.000 1.153 36 T CB -1.292 67.553 68.868 -0.038 0.000 0.863 36 T HN 0.856 nan 8.240 nan 0.000 0.428 37 G N 0.311 109.039 108.800 -0.121 0.000 2.422 37 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 37 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 37 G C 1.870 176.717 174.900 -0.088 0.000 1.146 37 G CA 1.245 46.296 45.100 -0.081 0.000 0.769 37 G HN 0.528 nan 8.290 nan 0.000 0.547 38 S N -0.018 115.606 115.700 -0.127 0.000 2.371 38 S HA -0.052 4.417 4.470 -0.000 0.000 0.224 38 S C 2.214 176.764 174.600 -0.083 0.000 1.029 38 S CA 0.944 59.082 58.200 -0.103 0.000 0.978 38 S CB -0.212 62.912 63.200 -0.127 0.000 0.833 38 S HN 0.182 nan 8.310 nan 0.000 0.466 39 I N 1.788 122.299 120.570 -0.098 0.000 3.176 39 I HA 0.168 4.338 4.170 -0.000 0.000 0.275 39 I C 1.996 178.087 176.117 -0.044 0.000 1.298 39 I CA 0.544 61.809 61.300 -0.057 0.000 1.445 39 I CB -0.592 37.384 38.000 -0.040 0.000 1.075 39 I HN 0.322 nan 8.210 nan 0.000 0.482 40 A N 0.474 123.265 122.820 -0.048 0.000 1.845 40 A HA -0.240 4.080 4.320 -0.000 0.000 0.215 40 A C 2.346 179.907 177.584 -0.039 0.000 1.195 40 A CA 1.854 53.869 52.037 -0.037 0.000 0.616 40 A CB -0.565 18.414 19.000 -0.035 0.000 0.832 40 A HN 0.410 nan 8.150 nan 0.000 0.443 41 K N -0.941 119.435 120.400 -0.040 0.000 2.103 41 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 41 K C 2.326 178.899 176.600 -0.044 0.000 1.048 41 K CA 1.614 57.878 56.287 -0.038 0.000 0.930 41 K CB -0.167 32.313 32.500 -0.033 0.000 0.716 41 K HN 0.328 nan 8.250 nan 0.000 0.444 42 R N 0.821 121.293 120.500 -0.046 0.000 2.092 42 R HA -0.017 4.323 4.340 -0.000 0.000 0.231 42 R C 2.173 178.426 176.300 -0.079 0.000 1.119 42 R CA 0.970 57.036 56.100 -0.057 0.000 0.970 42 R CB -0.106 30.161 30.300 -0.056 0.000 0.864 42 R HN 0.131 nan 8.270 nan 0.000 0.440 43 L N -0.345 120.835 121.223 -0.072 0.000 2.156 43 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 43 L C 2.298 179.111 176.870 -0.095 0.000 1.095 43 L CA 0.849 55.641 54.840 -0.081 0.000 0.770 43 L CB -0.211 41.825 42.059 -0.038 0.000 0.914 43 L HN 0.183 nan 8.230 nan 0.000 0.439 44 Q N 0.237 119.993 119.800 -0.072 0.000 2.311 44 Q HA -0.113 4.227 4.340 -0.000 0.000 0.203 44 Q C 2.249 178.206 176.000 -0.072 0.000 0.954 44 Q CA 1.469 57.230 55.803 -0.070 0.000 0.885 44 Q CB -0.131 28.576 28.738 -0.052 0.000 0.963 44 Q HN 0.487 nan 8.270 nan 0.000 0.471 45 S N -0.080 115.579 115.700 -0.068 0.000 2.442 45 S HA -0.126 4.344 4.470 -0.000 0.000 0.236 45 S C 1.463 176.019 174.600 -0.074 0.000 1.007 45 S CA 1.063 59.227 58.200 -0.061 0.000 0.965 45 S CB -0.619 62.551 63.200 -0.050 0.000 0.773 45 S HN 0.605 nan 8.310 nan 0.000 0.504 46 I N -3.040 117.467 120.570 -0.105 0.000 3.856 46 I HA 0.582 4.752 4.170 -0.000 0.000 0.330 46 I C 0.844 176.859 176.117 -0.170 0.000 1.546 46 I CA -0.300 60.917 61.300 -0.139 0.000 1.132 46 I CB -0.311 37.581 38.000 -0.181 0.000 1.157 46 I HN 0.208 nan 8.210 nan 0.000 0.440 47 G N 2.208 110.929 108.800 -0.132 0.000 2.372 47 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.297 47 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.297 47 G C -0.106 174.697 174.900 -0.162 0.000 1.005 47 G CA 0.733 45.758 45.100 -0.125 0.000 1.173 47 G HN 0.521 nan 8.290 nan 0.000 0.511 48 T N -0.200 114.251 114.554 -0.172 0.000 2.861 48 T HA 0.461 4.810 4.350 -0.000 0.000 0.287 48 T C 0.115 174.753 174.700 -0.103 0.000 1.003 48 T CA -0.554 61.431 62.100 -0.192 0.000 0.977 48 T CB 2.103 70.775 68.868 -0.327 0.000 0.996 48 T HN 0.490 nan 8.240 nan 0.000 0.448 49 E N 2.324 122.481 120.200 -0.073 0.000 2.414 49 E HA -0.006 4.344 4.350 -0.000 0.000 0.263 49 E C 0.144 176.747 176.600 0.004 0.000 1.000 49 E CA -0.274 56.108 56.400 -0.030 0.000 0.914 49 E CB 0.404 30.091 29.700 -0.020 0.000 0.948 49 E HN 0.381 nan 8.360 nan 0.000 0.444 50 N N 3.821 122.527 118.700 0.010 0.000 3.245 50 N HA 0.017 4.757 4.740 -0.000 0.000 0.296 50 N C -1.138 174.403 175.510 0.052 0.000 1.254 50 N CA -0.011 53.059 53.050 0.033 0.000 1.190 50 N CB -0.165 38.331 38.487 0.014 0.000 1.460 50 N HN 0.492 nan 8.380 nan 0.000 0.538 51 T N -2.607 111.991 114.554 0.073 0.000 2.936 51 T HA 0.262 4.612 4.350 -0.000 0.000 0.282 51 T C 1.087 175.856 174.700 0.115 0.000 1.003 51 T CA -0.700 61.449 62.100 0.081 0.000 1.005 51 T CB 1.885 70.796 68.868 0.072 0.000 1.097 51 T HN 0.257 nan 8.240 nan 0.000 0.532 52 E N -0.119 120.149 120.200 0.113 0.000 2.106 52 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 52 E C 1.815 178.513 176.600 0.163 0.000 0.984 52 E CA 1.198 57.681 56.400 0.138 0.000 0.806 52 E CB -0.003 29.771 29.700 0.123 0.000 0.750 52 E HN 0.787 nan 8.360 nan 0.000 0.458 53 E N 0.984 121.272 120.200 0.148 0.000 2.110 53 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 53 E C 1.673 178.422 176.600 0.248 0.000 0.988 53 E CA 1.468 57.972 56.400 0.173 0.000 0.804 53 E CB -0.173 29.603 29.700 0.127 0.000 0.745 53 E HN 0.214 nan 8.360 nan 0.000 0.458 54 N N 0.267 119.113 118.700 0.243 0.000 2.244 54 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 54 N C 1.730 177.487 175.510 0.413 0.000 1.016 54 N CA 0.927 54.196 53.050 0.364 0.000 0.866 54 N CB -0.168 38.495 38.487 0.293 0.000 0.980 54 N HN 0.222 nan 8.380 nan 0.000 0.430 55 R N 0.678 121.355 120.500 0.296 0.000 2.090 55 R HA 0.041 4.381 4.340 -0.000 0.000 0.228 55 R C 2.257 178.712 176.300 0.258 0.000 1.110 55 R CA 0.554 56.819 56.100 0.275 0.000 0.973 55 R CB -0.093 30.333 30.300 0.211 0.000 0.869 55 R HN 0.202 nan 8.270 nan 0.000 0.440 56 R N 0.239 120.903 120.500 0.274 0.000 2.066 56 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 56 R C 2.066 178.523 176.300 0.262 0.000 1.131 56 R CA 1.393 57.679 56.100 0.310 0.000 0.955 56 R CB -0.308 30.157 30.300 0.275 0.000 0.851 56 R HN 0.116 nan 8.270 nan 0.000 0.432 57 F N 0.460 120.485 119.950 0.125 0.000 2.126 57 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 57 F C 2.089 177.778 175.800 -0.186 0.000 1.096 57 F CA 1.765 59.782 58.000 0.028 0.000 1.255 57 F CB -0.568 38.496 39.000 0.108 0.000 0.997 57 F HN 0.107 nan 8.300 nan 0.000 0.479 58 Y N 0.930 121.064 120.300 -0.277 0.000 2.163 58 Y HA -0.164 4.385 4.550 -0.000 0.000 0.288 58 Y C 2.462 178.077 175.900 -0.476 0.000 1.136 58 Y CA 1.718 59.447 58.100 -0.618 0.000 1.147 58 Y CB -0.641 37.587 38.460 -0.386 0.000 0.987 58 Y HN -0.123 nan 8.280 nan 0.000 0.509 59 R N 0.503 120.725 120.500 -0.464 0.000 2.096 59 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 59 R C 2.437 178.266 176.300 -0.783 0.000 1.127 59 R CA 1.692 57.406 56.100 -0.644 0.000 0.968 59 R CB -0.884 29.153 30.300 -0.437 0.000 0.861 59 R HN 0.571 nan 8.270 nan 0.000 0.440 60 Q N 0.218 119.668 119.800 -0.584 0.000 2.124 60 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 60 Q C 2.005 177.693 176.000 -0.519 0.000 0.977 60 Q CA 1.481 57.013 55.803 -0.451 0.000 0.850 60 Q CB -0.177 28.501 28.738 -0.100 0.000 0.901 60 Q HN 0.412 nan 8.270 nan 0.000 0.429 61 L N 0.264 121.076 121.223 -0.685 0.000 2.042 61 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 61 L C 2.105 178.664 176.870 -0.519 0.000 1.076 61 L CA 1.246 55.705 54.840 -0.636 0.000 0.749 61 L CB -0.130 41.466 42.059 -0.771 0.000 0.893 61 L HN 0.328 nan 8.230 nan 0.000 0.432 62 L N -0.824 119.979 121.223 -0.699 0.000 2.044 62 L HA -0.190 4.150 4.340 -0.000 0.000 0.205 62 L C 2.471 179.041 176.870 -0.500 0.000 1.075 62 L CA 0.943 55.318 54.840 -0.774 0.000 0.747 62 L CB -0.477 40.977 42.059 -1.009 0.000 0.903 62 L HN 0.282 nan 8.230 nan 0.000 0.435 63 L N -0.350 120.584 121.223 -0.482 0.000 2.201 63 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 63 L C 2.182 178.951 176.870 -0.169 0.000 1.105 63 L CA 1.543 56.189 54.840 -0.324 0.000 0.775 63 L CB -0.887 40.889 42.059 -0.472 0.000 0.913 63 L HN 0.436 nan 8.230 nan 0.000 0.440 64 T N -2.773 111.677 114.554 -0.174 0.000 3.206 64 T HA 0.457 4.807 4.350 -0.000 0.000 0.253 64 T C 0.746 175.418 174.700 -0.047 0.000 1.042 64 T CA -0.066 61.983 62.100 -0.085 0.000 0.931 64 T CB -0.086 68.734 68.868 -0.082 0.000 1.029 64 T HN 0.177 nan 8.240 nan 0.000 0.564 65 A N 2.558 125.372 122.820 -0.011 0.000 2.492 65 A HA 0.392 4.711 4.320 -0.000 0.000 0.236 65 A C 0.561 178.162 177.584 0.028 0.000 1.078 65 A CA -0.268 51.799 52.037 0.050 0.000 0.773 65 A CB -0.324 18.798 19.000 0.204 0.000 1.023 65 A HN 0.787 nan 8.150 nan 0.000 0.504 66 D N 0.207 120.617 120.400 0.016 0.000 2.364 66 D HA 0.028 4.668 4.640 -0.000 0.000 0.236 66 D C 0.095 176.397 176.300 0.004 0.000 1.221 66 D CA 0.027 54.031 54.000 0.007 0.000 0.891 66 D CB 0.378 41.179 40.800 0.003 0.000 1.190 66 D HN 0.431 nan 8.370 nan 0.000 0.449 67 D N -0.237 120.164 120.400 0.003 0.000 2.417 67 D HA -0.137 4.503 4.640 -0.000 0.000 0.225 67 D C 1.594 177.891 176.300 -0.005 0.000 0.983 67 D CA 0.574 54.575 54.000 0.002 0.000 0.949 67 D CB -0.079 40.723 40.800 0.003 0.000 0.879 67 D HN 0.434 nan 8.370 nan 0.000 0.520 68 R N 0.112 120.604 120.500 -0.014 0.000 2.148 68 R HA -0.068 4.272 4.340 -0.000 0.000 0.227 68 R C 2.289 178.567 176.300 -0.036 0.000 1.103 68 R CA 0.686 56.771 56.100 -0.024 0.000 0.983 68 R CB 0.049 30.329 30.300 -0.034 0.000 0.874 68 R HN 0.219 nan 8.270 nan 0.000 0.451 69 V N -1.565 118.324 119.914 -0.043 0.000 3.129 69 V HA -0.042 4.078 4.120 -0.000 0.000 0.259 69 V C 1.218 177.312 176.094 -0.001 0.000 1.116 69 V CA 1.125 63.394 62.300 -0.051 0.000 1.127 69 V CB -0.386 31.398 31.823 -0.064 0.000 0.742 69 V HN 0.086 nan 8.190 nan 0.000 0.474 70 N N 2.452 121.155 118.700 0.006 0.000 2.037 70 N HA -0.107 4.633 4.740 -0.000 0.000 0.196 70 N C -0.329 175.189 175.510 0.013 0.000 1.034 70 N CA 2.546 55.604 53.050 0.013 0.000 0.861 70 N CB -1.702 36.791 38.487 0.010 0.000 1.039 70 N HN 0.523 nan 8.380 nan 0.000 0.427 71 P HA 0.156 nan 4.420 nan 0.000 0.241 71 P C 0.408 177.722 177.300 0.024 0.000 1.191 71 P CA 0.700 63.808 63.100 0.013 0.000 0.771 71 P CB 0.081 31.787 31.700 0.010 0.000 0.929 72 C N -0.596 118.725 119.300 0.035 0.000 2.551 72 C HA 0.239 4.699 4.460 -0.000 0.000 0.277 72 C C 1.186 176.249 174.990 0.121 0.000 1.349 72 C CA -0.116 58.954 59.018 0.085 0.000 1.750 72 C CB -0.400 27.374 27.740 0.056 0.000 2.058 72 C HN 0.085 nan 8.230 nan 0.000 0.518 73 I N 2.199 122.811 120.570 0.071 0.000 2.330 73 I HA 0.271 4.441 4.170 -0.000 0.000 0.286 73 I C 1.322 177.434 176.117 -0.009 0.000 1.025 73 I CA 0.193 61.527 61.300 0.055 0.000 1.197 73 I CB 0.284 38.346 38.000 0.103 0.000 1.358 73 I HN 0.263 nan 8.210 nan 0.000 0.467 74 G N 4.688 113.436 108.800 -0.086 0.000 2.603 74 G HA2 0.322 4.281 3.960 -0.000 0.000 0.214 74 G HA3 0.322 4.281 3.960 -0.000 0.000 0.214 74 G C 0.619 175.469 174.900 -0.083 0.000 1.140 74 G CA 0.348 45.387 45.100 -0.101 0.000 0.800 74 G HN 0.714 nan 8.290 nan 0.000 0.533 75 G N -1.473 107.285 108.800 -0.070 0.000 2.698 75 G HA2 0.481 4.441 3.960 -0.000 0.000 0.293 75 G HA3 0.481 4.441 3.960 -0.000 0.000 0.293 75 G C -2.112 172.884 174.900 0.159 0.000 1.437 75 G CA -0.387 44.751 45.100 0.063 0.000 0.852 75 G HN 0.351 nan 8.290 nan 0.000 0.499 76 V N 1.663 121.733 119.914 0.261 0.000 2.482 76 V HA 0.396 4.516 4.120 -0.000 0.000 0.295 76 V C -0.166 175.971 176.094 0.071 0.000 1.026 76 V CA -0.547 61.831 62.300 0.130 0.000 0.856 76 V CB 1.450 33.280 31.823 0.012 0.000 1.001 76 V HN 0.669 nan 8.190 nan 0.000 0.424 77 I N 5.986 126.601 120.570 0.074 0.000 2.352 77 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 77 I C -0.296 175.768 176.117 -0.088 0.000 1.036 77 I CA -0.059 61.200 61.300 -0.068 0.000 1.336 77 I CB 0.837 38.867 38.000 0.051 0.000 1.407 77 I HN 0.360 nan 8.210 nan 0.000 0.497 78 L N 5.590 126.716 121.223 -0.162 0.000 2.322 78 L HA 0.519 4.859 4.340 -0.000 0.000 0.269 78 L C -0.373 176.478 176.870 -0.031 0.000 1.012 78 L CA -0.799 53.983 54.840 -0.097 0.000 0.815 78 L CB 1.840 43.809 42.059 -0.150 0.000 1.295 78 L HN 0.387 nan 8.230 nan 0.000 0.438 79 F N -0.263 119.636 119.950 -0.085 0.000 2.370 79 F HA 0.214 4.741 4.527 0.000 0.000 0.324 79 F C 1.461 177.267 175.800 0.010 0.000 1.116 79 F CA -0.069 57.916 58.000 -0.024 0.000 1.123 79 F CB 0.807 39.822 39.000 0.025 0.000 1.238 79 F HN 0.525 nan 8.300 nan 0.000 0.536 80 H N 1.565 120.080 119.070 -0.925 0.000 2.289 80 H HA -0.220 4.336 4.556 -0.000 0.000 0.294 80 H C 2.151 177.393 175.328 -0.143 0.000 1.095 80 H CA 2.590 58.347 56.048 -0.485 0.000 1.256 80 H CB -0.066 29.397 29.762 -0.499 0.000 1.359 80 H HN 0.829 nan 8.280 nan 0.000 0.487 81 E N -0.877 119.335 120.200 0.020 0.000 2.049 81 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 81 E C 1.971 178.705 176.600 0.223 0.000 1.007 81 E CA 2.099 58.662 56.400 0.271 0.000 0.809 81 E CB -0.098 29.857 29.700 0.425 0.000 0.749 81 E HN 0.601 nan 8.360 nan 0.000 0.450 82 T N 1.563 116.247 114.554 0.216 0.000 2.833 82 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 82 T C 1.760 176.537 174.700 0.129 0.000 1.054 82 T CA 1.008 63.242 62.100 0.223 0.000 1.135 82 T CB -0.260 68.701 68.868 0.154 0.000 0.869 82 T HN 0.136 nan 8.240 nan 0.000 0.466 83 L N 0.261 121.415 121.223 -0.115 0.000 2.261 83 L HA -0.036 4.304 4.340 -0.000 0.000 0.216 83 L C 1.024 177.566 176.870 -0.546 0.000 1.114 83 L CA 1.605 56.214 54.840 -0.386 0.000 0.777 83 L CB -0.526 41.128 42.059 -0.676 0.000 0.910 83 L HN 0.295 nan 8.230 nan 0.000 0.440 84 Y N -1.251 119.023 120.300 -0.044 0.000 2.584 84 Y HA 0.347 4.897 4.550 -0.000 0.000 0.254 84 Y C 0.861 176.722 175.900 -0.065 0.000 1.177 84 Y CA -0.657 57.411 58.100 -0.054 0.000 1.216 84 Y CB -0.111 38.313 38.460 -0.061 0.000 1.172 84 Y HN 0.236 nan 8.280 nan 0.000 0.529 85 Q N 0.544 120.346 119.800 0.002 0.000 2.180 85 Q HA 0.503 4.843 4.340 -0.000 0.000 0.241 85 Q C -0.554 175.069 176.000 -0.627 0.000 0.970 85 Q CA -0.800 54.890 55.803 -0.189 0.000 0.919 85 Q CB 1.697 30.400 28.738 -0.058 0.000 1.222 85 Q HN 0.127 nan 8.270 nan 0.000 0.482 86 K N -0.181 119.780 120.400 -0.732 0.000 2.443 86 K HA 0.657 4.977 4.320 -0.000 0.000 0.251 86 K C -1.060 175.057 176.600 -0.804 0.000 0.972 86 K CA -0.744 55.084 56.287 -0.765 0.000 0.833 86 K CB 1.930 34.240 32.500 -0.317 0.000 1.317 86 K HN 0.638 nan 8.250 nan 0.000 0.441 87 A N 0.776 123.292 122.820 -0.508 0.000 2.280 87 A HA 0.081 4.401 4.320 -0.000 0.000 0.268 87 A C 0.465 178.012 177.584 -0.061 0.000 1.111 87 A CA -0.101 51.876 52.037 -0.100 0.000 0.814 87 A CB 0.031 19.083 19.000 0.086 0.000 1.093 87 A HN 0.846 nan 8.150 nan 0.000 0.498 88 D N 0.289 120.699 120.400 0.016 0.000 2.158 88 D HA -0.180 4.459 4.640 -0.000 0.000 0.197 88 D C 1.044 177.349 176.300 0.008 0.000 0.995 88 D CA 1.976 55.992 54.000 0.027 0.000 0.846 88 D CB -0.348 40.488 40.800 0.060 0.000 0.941 88 D HN 0.761 nan 8.370 nan 0.000 0.456 89 D N -0.817 119.586 120.400 0.005 0.000 2.378 89 D HA 0.077 4.717 4.640 -0.000 0.000 0.227 89 D C 1.521 177.812 176.300 -0.014 0.000 1.012 89 D CA 0.907 54.908 54.000 0.001 0.000 0.905 89 D CB -0.265 40.539 40.800 0.008 0.000 0.895 89 D HN 0.252 nan 8.370 nan 0.000 0.532 90 G N -0.091 108.687 108.800 -0.037 0.000 2.175 90 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.244 90 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.244 90 G C 0.189 175.051 174.900 -0.064 0.000 0.982 90 G CA -0.189 44.880 45.100 -0.051 0.000 0.641 90 G HN 0.438 nan 8.290 nan 0.000 0.527 91 R N 1.033 121.498 120.500 -0.058 0.000 2.340 91 R HA 0.385 4.725 4.340 -0.000 0.000 0.300 91 R C -2.463 173.780 176.300 -0.095 0.000 1.069 91 R CA -1.606 54.466 56.100 -0.047 0.000 0.984 91 R CB 0.613 30.909 30.300 -0.006 0.000 1.003 91 R HN 0.107 nan 8.270 nan 0.000 0.459 92 P HA -0.063 nan 4.420 nan 0.000 0.268 92 P C 0.217 177.505 177.300 -0.019 0.000 1.204 92 P CA 0.112 63.148 63.100 -0.107 0.000 0.768 92 P CB 0.348 32.017 31.700 -0.052 0.000 0.842 93 F N 4.889 124.800 119.950 -0.065 0.000 2.120 93 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 93 F C -0.288 175.459 175.800 -0.088 0.000 1.095 93 F CA 1.700 59.651 58.000 -0.082 0.000 1.249 93 F CB -2.647 36.294 39.000 -0.098 0.000 0.995 93 F HN 0.432 nan 8.300 nan 0.000 0.480 94 P HA -0.232 nan 4.420 nan 0.000 0.218 94 P C 1.610 178.920 177.300 0.017 0.000 1.148 94 P CA 1.594 64.697 63.100 0.005 0.000 0.822 94 P CB -0.219 31.445 31.700 -0.061 0.000 0.784 95 Q N 0.128 119.944 119.800 0.026 0.000 2.123 95 Q HA -0.079 4.261 4.340 -0.000 0.000 0.199 95 Q C 2.090 178.110 176.000 0.034 0.000 0.966 95 Q CA 1.233 57.049 55.803 0.022 0.000 0.845 95 Q CB -0.316 28.430 28.738 0.014 0.000 0.907 95 Q HN 0.003 nan 8.270 nan 0.000 0.439 96 V N 1.087 121.038 119.914 0.062 0.000 2.295 96 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 96 V C 2.290 178.402 176.094 0.030 0.000 1.049 96 V CA 1.798 64.134 62.300 0.060 0.000 1.024 96 V CB -0.522 31.373 31.823 0.119 0.000 0.648 96 V HN 0.390 nan 8.190 nan 0.000 0.447 97 I N -0.340 120.243 120.570 0.021 0.000 2.163 97 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 97 I C 2.561 178.688 176.117 0.017 0.000 1.085 97 I CA 1.779 63.082 61.300 0.005 0.000 1.347 97 I CB -0.443 37.552 38.000 -0.008 0.000 1.044 97 I HN 0.272 nan 8.210 nan 0.000 0.408 98 K N 0.630 121.042 120.400 0.019 0.000 2.057 98 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 98 K C 2.251 178.862 176.600 0.019 0.000 1.050 98 K CA 1.796 58.095 56.287 0.021 0.000 0.935 98 K CB -0.300 32.211 32.500 0.019 0.000 0.715 98 K HN 0.401 nan 8.250 nan 0.000 0.439 99 S N 1.386 117.096 115.700 0.018 0.000 2.442 99 S HA -0.121 4.348 4.470 -0.000 0.000 0.236 99 S C 1.508 176.116 174.600 0.015 0.000 1.007 99 S CA 1.048 59.258 58.200 0.016 0.000 0.965 99 S CB -0.124 63.086 63.200 0.017 0.000 0.773 99 S HN 0.219 nan 8.310 nan 0.000 0.504 100 K N 0.641 121.050 120.400 0.016 0.000 2.437 100 K HA 0.325 4.645 4.320 -0.000 0.000 0.198 100 K C 1.149 177.759 176.600 0.016 0.000 1.024 100 K CA 0.327 56.623 56.287 0.016 0.000 1.148 100 K CB 0.065 32.575 32.500 0.017 0.000 0.860 100 K HN 0.532 nan 8.250 nan 0.000 0.515 101 G N 0.918 109.727 108.800 0.016 0.000 2.176 101 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 101 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 101 G C 0.340 175.251 174.900 0.017 0.000 0.979 101 G CA -0.165 44.944 45.100 0.015 0.000 0.641 101 G HN 0.486 nan 8.290 nan 0.000 0.530 102 G N -0.931 107.884 108.800 0.024 0.000 2.451 102 G HA2 0.665 4.625 3.960 -0.000 0.000 0.303 102 G HA3 0.665 4.625 3.960 -0.000 0.000 0.303 102 G C -0.086 174.847 174.900 0.056 0.000 1.166 102 G CA 0.029 45.150 45.100 0.035 0.000 0.884 102 G HN 0.867 nan 8.290 nan 0.000 0.514 103 V N 0.653 120.623 119.914 0.094 0.000 2.539 103 V HA 0.307 4.427 4.120 -0.000 0.000 0.292 103 V C 0.246 176.497 176.094 0.261 0.000 1.045 103 V CA -0.612 61.786 62.300 0.164 0.000 0.945 103 V CB 1.668 33.597 31.823 0.177 0.000 0.993 103 V HN 0.485 nan 8.190 nan 0.000 0.464 104 V N 3.477 123.474 119.914 0.138 0.000 2.432 104 V HA 0.691 4.811 4.120 -0.000 0.000 0.275 104 V C 0.750 176.594 176.094 -0.416 0.000 1.043 104 V CA -0.029 62.240 62.300 -0.051 0.000 0.925 104 V CB 1.116 32.880 31.823 -0.098 0.000 0.985 104 V HN 1.007 nan 8.190 nan 0.000 0.466 105 G N 3.477 111.744 108.800 -0.888 0.000 2.473 105 G HA2 0.741 4.700 3.960 -0.000 0.000 0.321 105 G HA3 0.741 4.700 3.960 -0.000 0.000 0.321 105 G C -1.554 172.866 174.900 -0.800 0.000 1.200 105 G CA -0.569 43.482 45.100 -1.747 0.000 0.963 105 G HN 0.599 nan 8.290 nan 0.000 0.483 106 I N 0.069 120.246 120.570 -0.654 0.000 2.569 106 I HA 0.426 4.595 4.170 -0.000 0.000 0.290 106 I C -0.326 175.609 176.117 -0.305 0.000 1.088 106 I CA -1.239 59.761 61.300 -0.501 0.000 1.047 106 I CB 2.025 39.559 38.000 -0.776 0.000 1.237 106 I HN 0.305 nan 8.210 nan 0.000 0.421 107 K N 6.369 126.654 120.400 -0.191 0.000 2.379 107 K HA 0.281 4.601 4.320 -0.000 0.000 0.284 107 K C 0.340 176.905 176.600 -0.058 0.000 1.044 107 K CA 0.237 56.489 56.287 -0.060 0.000 0.974 107 K CB 0.994 33.518 32.500 0.039 0.000 0.962 107 K HN 0.626 nan 8.250 nan 0.000 0.474 108 V N 0.083 120.008 119.914 0.018 0.000 3.502 108 V HA 0.097 4.217 4.120 -0.000 0.000 0.288 108 V C 0.276 176.377 176.094 0.012 0.000 1.461 108 V CA -0.024 62.342 62.300 0.110 0.000 1.029 108 V CB -0.316 31.691 31.823 0.306 0.000 0.843 108 V HN 0.756 nan 8.190 nan 0.000 0.438 109 D N 0.776 121.011 120.400 -0.274 0.000 2.377 109 D HA 0.234 4.873 4.640 -0.000 0.000 0.245 109 D C 0.262 176.309 176.300 -0.422 0.000 1.196 109 D CA -0.351 53.171 54.000 -0.796 0.000 0.962 109 D CB 0.735 40.643 40.800 -1.488 0.000 1.127 109 D HN 0.211 nan 8.370 nan 0.000 0.471 110 K N 0.359 120.499 120.400 -0.433 0.000 2.726 110 K HA 0.425 4.745 4.320 -0.000 0.000 0.209 110 K C 0.081 176.569 176.600 -0.188 0.000 1.082 110 K CA -0.291 55.875 56.287 -0.202 0.000 1.081 110 K CB 0.540 32.974 32.500 -0.110 0.000 0.830 110 K HN 0.737 nan 8.250 nan 0.000 0.470 111 G N 0.764 109.411 108.800 -0.256 0.000 2.746 111 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.685 111 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.685 111 G C -0.263 174.533 174.900 -0.173 0.000 1.350 111 G CA -0.542 44.447 45.100 -0.184 0.000 0.837 111 G HN 0.194 nan 8.290 nan 0.000 0.564 112 V N -1.665 118.181 119.914 -0.114 0.000 2.904 112 V HA 0.880 4.999 4.120 -0.000 0.000 0.305 112 V C 1.004 177.073 176.094 -0.042 0.000 1.067 112 V CA 0.116 62.373 62.300 -0.072 0.000 1.044 112 V CB 1.195 32.988 31.823 -0.049 0.000 1.050 112 V HN 2.263 nan 8.190 nan 0.000 0.475 113 V N -0.544 119.359 119.914 -0.018 0.000 2.925 113 V HA 0.742 4.862 4.120 -0.000 0.000 0.311 113 V C -2.760 173.336 176.094 0.005 0.000 1.104 113 V CA -2.240 60.057 62.300 -0.005 0.000 0.954 113 V CB 1.832 33.657 31.823 0.003 0.000 1.022 113 V HN 0.888 nan 8.190 nan 0.000 0.427 114 P HA 0.311 nan 4.420 nan 0.000 0.271 114 P C -0.763 176.547 177.300 0.016 0.000 1.216 114 P CA -0.096 63.011 63.100 0.010 0.000 0.776 114 P CB 1.143 32.848 31.700 0.009 0.000 0.881 115 L N 2.658 123.892 121.223 0.018 0.000 2.255 115 L HA 0.374 4.714 4.340 -0.000 0.000 0.289 115 L C 1.032 177.914 176.870 0.020 0.000 1.046 115 L CA -0.810 54.042 54.840 0.021 0.000 0.816 115 L CB 0.865 42.938 42.059 0.024 0.000 1.197 115 L HN 0.431 nan 8.230 nan 0.000 0.427 116 A N 2.688 125.519 122.820 0.019 0.000 2.498 116 A HA 0.436 4.756 4.320 -0.000 0.000 0.239 116 A C 1.272 178.867 177.584 0.018 0.000 1.068 116 A CA 0.683 52.730 52.037 0.017 0.000 0.766 116 A CB 0.080 19.089 19.000 0.016 0.000 1.003 116 A HN 1.127 nan 8.150 nan 0.000 0.497 117 G N 0.945 109.756 108.800 0.018 0.000 2.159 117 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.256 117 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.256 117 G C 0.468 175.382 174.900 0.024 0.000 0.977 117 G CA 1.254 46.365 45.100 0.019 0.000 0.652 117 G HN 2.250 nan 8.290 nan 0.000 0.531 118 T N -2.619 111.952 114.554 0.028 0.000 2.940 118 T HA 0.612 4.962 4.350 -0.000 0.000 0.288 118 T C -0.037 174.688 174.700 0.041 0.000 1.045 118 T CA -0.193 61.929 62.100 0.036 0.000 1.018 118 T CB 1.929 70.817 68.868 0.033 0.000 1.151 118 T HN 0.252 nan 8.240 nan 0.000 0.529 119 N N 0.238 118.970 118.700 0.054 0.000 3.188 119 N HA 0.365 5.105 4.740 -0.000 0.000 0.279 119 N C 1.218 176.746 175.510 0.030 0.000 1.213 119 N CA 0.701 53.781 53.050 0.050 0.000 1.138 119 N CB -0.997 37.532 38.487 0.070 0.000 1.417 119 N HN 1.212 nan 8.380 nan 0.000 0.526 120 G N 0.976 109.790 108.800 0.024 0.000 2.160 120 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.251 120 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.251 120 G C -0.108 174.801 174.900 0.015 0.000 1.008 120 G CA 0.140 45.250 45.100 0.017 0.000 0.724 120 G HN 0.577 nan 8.290 nan 0.000 0.514 121 E N 0.114 120.326 120.200 0.019 0.000 2.318 121 E HA 0.621 4.971 4.350 -0.000 0.000 0.265 121 E C 0.753 177.363 176.600 0.016 0.000 1.069 121 E CA 0.223 56.634 56.400 0.018 0.000 0.893 121 E CB 1.019 30.733 29.700 0.022 0.000 1.076 121 E HN 0.455 nan 8.360 nan 0.000 0.414 122 T N -1.893 112.670 114.554 0.015 0.000 2.887 122 T HA 0.562 4.911 4.350 -0.000 0.000 0.292 122 T C -0.228 174.487 174.700 0.025 0.000 1.087 122 T CA -0.780 61.329 62.100 0.015 0.000 1.009 122 T CB 1.984 70.856 68.868 0.005 0.000 1.203 122 T HN 0.382 nan 8.240 nan 0.000 0.518 123 T N -0.632 113.941 114.554 0.032 0.000 2.742 123 T HA 0.714 5.063 4.350 -0.000 0.000 0.282 123 T C -1.152 173.582 174.700 0.056 0.000 1.025 123 T CA -0.449 61.685 62.100 0.058 0.000 1.020 123 T CB 1.677 70.586 68.868 0.067 0.000 1.317 123 T HN 0.861 nan 8.240 nan 0.000 0.538 124 T N 2.046 116.671 114.554 0.118 0.000 2.861 124 T HA 0.548 4.898 4.350 -0.000 0.000 0.287 124 T C -0.690 174.090 174.700 0.134 0.000 1.003 124 T CA -0.724 61.401 62.100 0.043 0.000 0.977 124 T CB 1.553 70.396 68.868 -0.042 0.000 0.996 124 T HN 0.714 nan 8.240 nan 0.000 0.448 125 Q N 0.909 120.686 119.800 -0.040 0.000 2.195 125 Q HA 0.783 5.123 4.340 -0.000 0.000 0.250 125 Q C 0.551 176.491 176.000 -0.100 0.000 0.988 125 Q CA -1.005 54.828 55.803 0.051 0.000 0.911 125 Q CB 1.363 30.115 28.738 0.024 0.000 1.258 125 Q HN 0.853 nan 8.270 nan 0.000 0.475 126 G N -0.352 108.536 108.800 0.145 0.000 2.507 126 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.205 126 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.205 126 G C 0.351 175.509 174.900 0.431 0.000 0.996 126 G CA -0.024 45.165 45.100 0.147 0.000 0.776 126 G HN 0.487 nan 8.290 nan 0.000 0.532 127 L N 0.660 122.141 121.223 0.430 0.000 2.313 127 L HA 0.189 4.529 4.340 -0.000 0.000 0.214 127 L C 0.479 177.453 176.870 0.173 0.000 1.119 127 L CA 0.263 55.273 54.840 0.284 0.000 0.809 127 L CB -0.258 41.904 42.059 0.173 0.000 0.933 127 L HN 0.054 nan 8.230 nan 0.000 0.449 128 D N 1.291 121.775 120.400 0.140 0.000 2.434 128 D HA 0.198 4.838 4.640 -0.000 0.000 0.252 128 D C 1.259 177.607 176.300 0.081 0.000 1.185 128 D CA 1.122 55.176 54.000 0.090 0.000 0.886 128 D CB 0.854 41.694 40.800 0.067 0.000 1.148 128 D HN 0.281 nan 8.370 nan 0.000 0.483 129 G N 2.074 110.911 108.800 0.062 0.000 2.166 129 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 129 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 129 G C 1.015 175.953 174.900 0.063 0.000 0.986 129 G CA 0.575 45.703 45.100 0.046 0.000 0.683 129 G HN 0.513 nan 8.290 nan 0.000 0.527 130 L N 1.078 122.363 121.223 0.104 0.000 2.083 130 L HA 0.108 4.448 4.340 -0.000 0.000 0.209 130 L C 2.715 179.650 176.870 0.109 0.000 1.083 130 L CA 3.058 57.986 54.840 0.147 0.000 0.752 130 L CB -0.796 41.392 42.059 0.213 0.000 0.899 130 L HN 0.379 nan 8.230 nan 0.000 0.433 131 S N -0.811 114.933 115.700 0.072 0.000 2.356 131 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 131 S C 1.858 176.476 174.600 0.031 0.000 1.032 131 S CA 1.540 59.770 58.200 0.050 0.000 1.005 131 S CB -0.219 63.002 63.200 0.033 0.000 0.867 131 S HN 0.594 nan 8.310 nan 0.000 0.449 132 E N 0.964 121.173 120.200 0.015 0.000 2.110 132 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 132 E C 2.348 178.916 176.600 -0.054 0.000 0.988 132 E CA 1.023 57.414 56.400 -0.015 0.000 0.804 132 E CB -0.186 29.502 29.700 -0.020 0.000 0.745 132 E HN 0.483 nan 8.360 nan 0.000 0.458 133 R N -0.367 120.099 120.500 -0.057 0.000 2.081 133 R HA -0.066 4.273 4.340 -0.000 0.000 0.235 133 R C 2.386 178.584 176.300 -0.170 0.000 1.131 133 R CA 1.366 57.349 56.100 -0.195 0.000 0.960 133 R CB -0.648 29.615 30.300 -0.062 0.000 0.856 133 R HN 0.246 nan 8.270 nan 0.000 0.436 134 C N 0.193 119.537 119.300 0.074 0.000 2.429 134 C HA -0.055 4.404 4.460 -0.000 0.000 0.277 134 C C 2.959 178.007 174.990 0.098 0.000 1.262 134 C CA 0.786 59.908 59.018 0.174 0.000 1.733 134 C CB -0.921 26.906 27.740 0.146 0.000 2.010 134 C HN 0.604 nan 8.230 nan 0.000 0.483 135 A N -0.145 122.696 122.820 0.036 0.000 1.902 135 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 135 A C 2.056 179.647 177.584 0.013 0.000 1.181 135 A CA 2.227 54.278 52.037 0.024 0.000 0.623 135 A CB -0.663 18.341 19.000 0.007 0.000 0.818 135 A HN 0.604 nan 8.150 nan 0.000 0.443 136 Q N -1.353 118.420 119.800 -0.046 0.000 2.079 136 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 136 Q C 1.725 177.738 176.000 0.022 0.000 0.974 136 Q CA 1.876 57.644 55.803 -0.058 0.000 0.840 136 Q CB -0.535 28.105 28.738 -0.162 0.000 0.898 136 Q HN 0.682 nan 8.270 nan 0.000 0.430 137 Y N 0.296 120.634 120.300 0.063 0.000 2.224 137 Y HA -0.125 4.425 4.550 0.001 0.000 0.289 137 Y C 2.171 178.064 175.900 -0.011 0.000 1.146 137 Y CA 1.453 59.563 58.100 0.017 0.000 1.182 137 Y CB -0.527 37.933 38.460 -0.001 0.000 0.983 137 Y HN 0.124 nan 8.280 nan 0.000 0.524 138 K N 1.151 121.649 120.400 0.165 0.000 2.026 138 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 138 K C 2.130 178.770 176.600 0.067 0.000 1.048 138 K CA 1.823 58.166 56.287 0.093 0.000 0.929 138 K CB -0.309 32.237 32.500 0.076 0.000 0.713 138 K HN 0.183 nan 8.250 nan 0.000 0.439 139 K N 0.001 120.439 120.400 0.064 0.000 2.147 139 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 139 K C 0.313 176.947 176.600 0.056 0.000 1.049 139 K CA 1.818 58.135 56.287 0.051 0.000 0.936 139 K CB -0.059 32.466 32.500 0.042 0.000 0.722 139 K HN 0.170 nan 8.250 nan 0.000 0.446 140 D N -0.750 119.698 120.400 0.079 0.000 2.325 140 D HA 0.097 4.737 4.640 -0.000 0.000 0.234 140 D C 0.782 177.074 176.300 -0.013 0.000 1.122 140 D CA 0.837 54.875 54.000 0.063 0.000 0.850 140 D CB 0.770 41.656 40.800 0.143 0.000 0.921 140 D HN 0.542 nan 8.370 nan 0.000 0.513 141 G N 0.007 108.807 108.800 0.000 0.000 2.201 141 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.212 141 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.212 141 G C 0.525 175.402 174.900 -0.039 0.000 0.994 141 G CA -0.047 45.038 45.100 -0.024 0.000 0.644 141 G HN 0.576 nan 8.290 nan 0.000 0.508 142 A N 0.156 122.947 122.820 -0.047 0.000 2.327 142 A HA 0.659 4.979 4.320 -0.000 0.000 0.283 142 A C 0.673 178.248 177.584 -0.015 0.000 1.127 142 A CA 0.509 52.489 52.037 -0.095 0.000 0.810 142 A CB 0.563 19.459 19.000 -0.173 0.000 1.066 142 A HN 0.115 nan 8.150 nan 0.000 0.492 143 D N 0.000 120.407 120.400 0.012 0.000 2.498 143 D HA 0.215 4.855 4.640 -0.000 0.000 0.223 143 D C -0.417 176.015 176.300 0.220 0.000 1.125 143 D CA 0.794 54.866 54.000 0.119 0.000 0.835 143 D CB 0.440 41.332 40.800 0.153 0.000 1.086 143 D HN 0.540 nan 8.370 nan 0.000 0.510 144 F N 0.063 120.015 119.950 0.004 0.000 2.643 144 F HA 0.801 5.328 4.527 -0.000 0.000 0.314 144 F C -1.431 174.386 175.800 0.028 0.000 1.096 144 F CA -1.457 56.551 58.000 0.014 0.000 0.953 144 F CB 1.217 40.217 39.000 -0.000 0.000 1.345 144 F HN -0.183 nan 8.300 nan 0.000 0.468 145 A N 1.529 124.482 122.820 0.222 0.000 2.530 145 A HA 0.835 5.155 4.320 -0.000 0.000 0.288 145 A C -1.699 176.085 177.584 0.334 0.000 1.172 145 A CA -1.011 51.114 52.037 0.147 0.000 0.733 145 A CB 2.149 21.304 19.000 0.258 0.000 1.320 145 A HN 0.885 nan 8.150 nan 0.000 0.419 146 K N 0.542 121.089 120.400 0.246 0.000 2.468 146 K HA 0.408 4.728 4.320 -0.000 0.000 0.252 146 K C -2.220 174.424 176.600 0.074 0.000 0.932 146 K CA -0.420 55.996 56.287 0.215 0.000 0.794 146 K CB 1.833 34.414 32.500 0.136 0.000 1.241 146 K HN 0.744 nan 8.250 nan 0.000 0.428 147 W N 5.882 126.978 121.300 -0.341 0.000 2.715 147 W HA 0.381 5.041 4.660 -0.001 0.000 0.331 147 W C -1.566 174.766 176.519 -0.313 0.000 1.031 147 W CA -0.652 56.343 57.345 -0.585 0.000 1.237 147 W CB 1.337 29.837 29.460 -1.599 0.000 1.378 147 W HN 0.630 nan 8.180 nan 0.000 0.454 148 R N 5.226 125.592 120.500 -0.223 0.000 2.338 148 R HA 0.607 4.946 4.340 -0.000 0.000 0.317 148 R C -1.190 175.067 176.300 -0.071 0.000 0.968 148 R CA -0.024 56.027 56.100 -0.083 0.000 0.849 148 R CB 0.933 31.177 30.300 -0.094 0.000 1.128 148 R HN 0.452 nan 8.270 nan 0.000 0.448 149 C N 3.780 123.117 119.300 0.063 0.000 2.435 149 C HA 0.632 5.092 4.460 -0.000 0.000 0.333 149 C C -0.584 174.422 174.990 0.026 0.000 1.202 149 C CA -0.559 58.502 59.018 0.072 0.000 1.830 149 C CB 1.662 29.479 27.740 0.127 0.000 2.326 149 C HN 0.564 nan 8.230 nan 0.000 0.507 150 V N 4.305 124.227 119.914 0.014 0.000 2.531 150 V HA 0.566 4.686 4.120 -0.000 0.000 0.301 150 V C -0.420 175.679 176.094 0.008 0.000 1.034 150 V CA -0.305 61.999 62.300 0.007 0.000 0.865 150 V CB 1.417 33.238 31.823 -0.003 0.000 0.995 150 V HN 0.685 nan 8.190 nan 0.000 0.424 151 L N 3.813 125.039 121.223 0.004 0.000 2.341 151 L HA 0.720 5.060 4.340 -0.000 0.000 0.267 151 L C -0.456 176.408 176.870 -0.009 0.000 1.009 151 L CA -0.768 54.072 54.840 -0.001 0.000 0.819 151 L CB 2.466 44.522 42.059 -0.006 0.000 1.323 151 L HN 0.555 nan 8.230 nan 0.000 0.425 152 K N 1.889 122.280 120.400 -0.014 0.000 2.427 152 K HA 0.576 4.896 4.320 -0.000 0.000 0.252 152 K C -1.304 175.265 176.600 -0.052 0.000 0.931 152 K CA -0.578 55.694 56.287 -0.025 0.000 0.793 152 K CB 1.923 34.418 32.500 -0.008 0.000 1.211 152 K HN 0.486 nan 8.250 nan 0.000 0.426 153 I N 3.562 124.068 120.570 -0.106 0.000 2.352 153 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 153 I C 0.624 176.677 176.117 -0.107 0.000 1.036 153 I CA -0.003 61.190 61.300 -0.180 0.000 1.336 153 I CB 1.270 38.971 38.000 -0.499 0.000 1.407 153 I HN 0.834 nan 8.210 nan 0.000 0.497 154 G N 4.083 112.839 108.800 -0.073 0.000 2.753 154 G HA2 0.242 4.202 3.960 -0.000 0.000 0.303 154 G HA3 0.242 4.202 3.960 -0.000 0.000 0.303 154 G C 0.105 174.951 174.900 -0.090 0.000 1.242 154 G CA -0.323 44.741 45.100 -0.060 0.000 0.810 154 G HN 0.507 nan 8.290 nan 0.000 0.515 155 E N -0.244 119.848 120.200 -0.181 0.000 2.021 155 E HA -0.160 4.189 4.350 -0.000 0.000 0.200 155 E C 0.644 177.087 176.600 -0.261 0.000 1.015 155 E CA 1.563 57.764 56.400 -0.332 0.000 0.824 155 E CB -0.110 29.173 29.700 -0.694 0.000 0.762 155 E HN 0.441 nan 8.360 nan 0.000 0.454 156 H N -0.633 118.444 119.070 0.011 0.000 2.492 156 H HA 0.245 4.801 4.556 -0.000 0.000 0.264 156 H C -0.224 175.111 175.328 0.011 0.000 1.150 156 H CA 0.191 56.246 56.048 0.013 0.000 0.962 156 H CB 0.117 29.887 29.762 0.013 0.000 1.766 156 H HN 0.078 nan 8.280 nan 0.000 0.589 157 T N -2.073 112.515 114.554 0.057 0.000 2.903 157 T HA 0.473 4.823 4.350 -0.000 0.000 0.299 157 T C -3.270 171.435 174.700 0.008 0.000 1.093 157 T CA -2.419 59.702 62.100 0.034 0.000 1.002 157 T CB 3.061 71.936 68.868 0.012 0.000 1.127 157 T HN -0.215 nan 8.240 nan 0.000 0.488 158 P HA 0.269 nan 4.420 nan 0.000 0.276 158 P C 0.132 177.452 177.300 0.033 0.000 1.235 158 P CA -0.277 62.832 63.100 0.014 0.000 0.772 158 P CB 0.568 32.268 31.700 0.000 0.000 0.871 159 S N 2.310 118.033 115.700 0.038 0.000 2.624 159 S HA 0.415 4.885 4.470 -0.000 0.000 0.263 159 S C 1.522 176.139 174.600 0.029 0.000 1.287 159 S CA -0.001 58.225 58.200 0.044 0.000 0.990 159 S CB 0.554 63.782 63.200 0.046 0.000 0.950 159 S HN 0.421 nan 8.310 nan 0.000 0.561 160 A N 0.737 123.573 122.820 0.027 0.000 1.883 160 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 160 A C 2.082 179.675 177.584 0.016 0.000 1.186 160 A CA 1.785 53.834 52.037 0.019 0.000 0.624 160 A CB -1.171 17.839 19.000 0.018 0.000 0.822 160 A HN 0.983 nan 8.150 nan 0.000 0.444 161 L N -0.258 120.976 121.223 0.018 0.000 2.017 161 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 161 L C 2.651 179.532 176.870 0.018 0.000 1.073 161 L CA 2.359 57.209 54.840 0.018 0.000 0.745 161 L CB -0.881 41.190 42.059 0.019 0.000 0.894 161 L HN 0.338 nan 8.230 nan 0.000 0.432 162 A N -0.243 122.589 122.820 0.020 0.000 1.902 162 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 162 A C 2.293 179.884 177.584 0.012 0.000 1.181 162 A CA 2.182 54.231 52.037 0.019 0.000 0.623 162 A CB -0.895 18.116 19.000 0.019 0.000 0.818 162 A HN 0.543 nan 8.150 nan 0.000 0.443 163 I N -1.038 119.536 120.570 0.007 0.000 2.202 163 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 163 I C 2.774 178.887 176.117 -0.006 0.000 1.091 163 I CA 1.578 62.876 61.300 -0.004 0.000 1.368 163 I CB -0.311 37.685 38.000 -0.007 0.000 1.058 163 I HN 0.397 nan 8.210 nan 0.000 0.410 164 M N 0.870 120.471 119.600 0.000 0.000 2.086 164 M HA -0.232 4.248 4.480 -0.000 0.000 0.261 164 M C 2.207 178.509 176.300 0.003 0.000 1.067 164 M CA 2.091 57.392 55.300 0.002 0.000 1.116 164 M CB -0.674 31.931 32.600 0.008 0.000 1.348 164 M HN 0.150 nan 8.290 nan 0.000 0.407 165 E N 0.863 121.069 120.200 0.011 0.000 2.051 165 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 165 E C 1.636 178.244 176.600 0.013 0.000 0.991 165 E CA 1.937 58.347 56.400 0.017 0.000 0.799 165 E CB -0.561 29.156 29.700 0.027 0.000 0.748 165 E HN 0.562 nan 8.360 nan 0.000 0.449 166 N N 0.130 118.840 118.700 0.016 0.000 2.166 166 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 166 N C 1.672 177.168 175.510 -0.024 0.000 1.019 166 N CA 1.341 54.405 53.050 0.023 0.000 0.856 166 N CB -0.237 38.268 38.487 0.029 0.000 0.993 166 N HN 0.318 nan 8.380 nan 0.000 0.426 167 A N 1.382 124.175 122.820 -0.045 0.000 1.902 167 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 167 A C 2.118 179.626 177.584 -0.125 0.000 1.181 167 A CA 1.630 53.614 52.037 -0.088 0.000 0.623 167 A CB -0.743 18.215 19.000 -0.070 0.000 0.818 167 A HN 0.316 nan 8.150 nan 0.000 0.443 168 N N -0.540 118.108 118.700 -0.087 0.000 2.188 168 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 168 N C 1.517 176.891 175.510 -0.225 0.000 1.018 168 N CA 1.435 54.416 53.050 -0.116 0.000 0.858 168 N CB -0.230 38.258 38.487 0.002 0.000 0.989 168 N HN 0.154 nan 8.380 nan 0.000 0.426 169 V N 0.270 120.096 119.914 -0.148 0.000 2.548 169 V HA -0.060 4.060 4.120 -0.000 0.000 0.249 169 V C 1.979 177.822 176.094 -0.419 0.000 1.055 169 V CA 1.164 63.346 62.300 -0.196 0.000 1.065 169 V CB -0.335 31.490 31.823 0.002 0.000 0.681 169 V HN 0.348 nan 8.190 nan 0.000 0.462 170 L N 0.061 121.078 121.223 -0.342 0.000 2.046 170 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 170 L C 2.764 179.449 176.870 -0.309 0.000 1.077 170 L CA 1.668 56.297 54.840 -0.352 0.000 0.747 170 L CB -0.798 41.148 42.059 -0.187 0.000 0.896 170 L HN 0.425 nan 8.230 nan 0.000 0.432 171 A N -0.389 122.192 122.820 -0.398 0.000 1.902 171 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 171 A C 2.377 179.645 177.584 -0.527 0.000 1.181 171 A CA 1.209 52.948 52.037 -0.497 0.000 0.623 171 A CB -0.371 18.178 19.000 -0.752 0.000 0.818 171 A HN 0.230 nan 8.150 nan 0.000 0.443 172 R N -1.330 118.833 120.500 -0.560 0.000 2.073 172 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 172 R C 2.119 178.254 176.300 -0.276 0.000 1.134 172 R CA 1.851 57.755 56.100 -0.327 0.000 0.952 172 R CB -1.203 28.959 30.300 -0.231 0.000 0.850 172 R HN 0.797 nan 8.270 nan 0.000 0.433 173 Y N 1.006 120.979 120.300 -0.544 0.000 2.181 173 Y HA -0.163 4.386 4.550 -0.001 0.000 0.288 173 Y C 2.142 177.874 175.900 -0.280 0.000 1.146 173 Y CA 1.408 59.176 58.100 -0.553 0.000 1.164 173 Y CB -0.518 37.239 38.460 -1.172 0.000 0.982 173 Y HN 0.040 nan 8.280 nan 0.000 0.515 174 A N -0.369 122.017 122.820 -0.724 0.000 1.902 174 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 174 A C 2.532 179.910 177.584 -0.343 0.000 1.181 174 A CA 1.875 53.527 52.037 -0.642 0.000 0.623 174 A CB -1.464 17.324 19.000 -0.354 0.000 0.818 174 A HN 0.559 nan 8.150 nan 0.000 0.443 175 S N -0.344 115.220 115.700 -0.228 0.000 2.356 175 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 175 S C 1.912 176.463 174.600 -0.082 0.000 1.032 175 S CA 1.539 59.682 58.200 -0.094 0.000 1.005 175 S CB -0.515 62.670 63.200 -0.025 0.000 0.867 175 S HN 0.481 nan 8.310 nan 0.000 0.449 176 I N 0.870 121.377 120.570 -0.105 0.000 2.226 176 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 176 I C 2.601 178.686 176.117 -0.053 0.000 1.100 176 I CA 0.857 62.127 61.300 -0.050 0.000 1.374 176 I CB -0.552 37.439 38.000 -0.015 0.000 1.057 176 I HN 0.415 nan 8.210 nan 0.000 0.413 177 C N 0.446 119.666 119.300 -0.133 0.000 2.413 177 C HA -0.206 4.254 4.460 -0.000 0.000 0.277 177 C C 2.848 177.810 174.990 -0.046 0.000 1.228 177 C CA 1.025 59.982 59.018 -0.101 0.000 1.731 177 C CB -1.146 26.443 27.740 -0.252 0.000 2.042 177 C HN 0.521 nan 8.230 nan 0.000 0.468 178 Q N -0.270 119.494 119.800 -0.059 0.000 2.226 178 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 178 Q C 2.207 178.210 176.000 0.006 0.000 0.975 178 Q CA 0.951 56.752 55.803 -0.003 0.000 0.866 178 Q CB -0.250 28.501 28.738 0.022 0.000 0.915 178 Q HN 0.677 nan 8.270 nan 0.000 0.440 179 Q N 0.175 119.975 119.800 -0.001 0.000 2.369 179 Q HA -0.017 4.323 4.340 -0.000 0.000 0.206 179 Q C 0.682 176.689 176.000 0.012 0.000 0.963 179 Q CA 0.752 56.558 55.803 0.006 0.000 0.894 179 Q CB 0.172 28.914 28.738 0.007 0.000 0.965 179 Q HN 0.417 nan 8.270 nan 0.000 0.475 180 N N -0.673 118.038 118.700 0.018 0.000 2.275 180 N HA 0.116 4.856 4.740 -0.000 0.000 0.236 180 N C 0.351 175.884 175.510 0.038 0.000 1.154 180 N CA 0.562 53.630 53.050 0.030 0.000 0.866 180 N CB 1.397 39.909 38.487 0.042 0.000 1.093 180 N HN 0.240 nan 8.380 nan 0.000 0.515 181 G N 1.172 109.993 108.800 0.034 0.000 2.168 181 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 181 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 181 G C -0.071 174.866 174.900 0.062 0.000 0.997 181 G CA -0.071 45.056 45.100 0.045 0.000 0.708 181 G HN 0.261 nan 8.290 nan 0.000 0.520 182 I N 0.981 121.588 120.570 0.060 0.000 2.339 182 I HA 0.338 4.507 4.170 -0.000 0.000 0.290 182 I C 0.785 176.945 176.117 0.072 0.000 0.994 182 I CA -1.161 60.186 61.300 0.079 0.000 1.191 182 I CB 1.533 39.581 38.000 0.081 0.000 1.343 182 I HN -0.141 nan 8.210 nan 0.000 0.458 183 V N 9.688 129.673 119.914 0.119 0.000 2.470 183 V HA 0.170 4.290 4.120 -0.000 0.000 0.276 183 V C -1.880 174.281 176.094 0.112 0.000 1.040 183 V CA -1.031 61.328 62.300 0.097 0.000 1.008 183 V CB 0.930 32.808 31.823 0.091 0.000 0.990 183 V HN 0.569 nan 8.190 nan 0.000 0.477 184 P HA 0.390 nan 4.420 nan 0.000 0.292 184 P C -0.673 176.700 177.300 0.120 0.000 1.287 184 P CA -0.387 62.713 63.100 -0.001 0.000 0.800 184 P CB 1.333 32.782 31.700 -0.419 0.000 0.945 185 I N 3.724 124.466 120.570 0.287 0.000 2.304 185 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 185 I C 0.333 176.608 176.117 0.264 0.000 1.018 185 I CA -0.906 60.510 61.300 0.194 0.000 1.260 185 I CB 1.417 39.531 38.000 0.190 0.000 1.390 185 I HN 0.022 nan 8.210 nan 0.000 0.475 186 V N 6.895 126.897 119.914 0.146 0.000 2.389 186 V HA 0.110 4.230 4.120 -0.000 0.000 0.264 186 V C 0.426 176.549 176.094 0.049 0.000 1.049 186 V CA -0.256 62.115 62.300 0.118 0.000 0.932 186 V CB 0.832 32.642 31.823 -0.022 0.000 1.011 186 V HN 0.706 nan 8.190 nan 0.000 0.475 187 E N 8.364 128.610 120.200 0.075 0.000 2.256 187 E HA 0.341 4.691 4.350 -0.000 0.000 0.243 187 E C -2.546 174.079 176.600 0.042 0.000 0.925 187 E CA -1.926 54.502 56.400 0.047 0.000 0.748 187 E CB 1.647 31.383 29.700 0.060 0.000 1.206 187 E HN 0.457 nan 8.360 nan 0.000 0.428 188 P HA 0.174 nan 4.420 nan 0.000 0.219 188 P C -0.811 176.496 177.300 0.011 0.000 1.847 188 P CA -0.332 62.770 63.100 0.004 0.000 1.110 188 P CB 0.160 31.840 31.700 -0.035 0.000 1.839 189 E N 3.444 123.657 120.200 0.022 0.000 2.257 189 E HA 0.190 4.540 4.350 -0.000 0.000 0.278 189 E C -0.623 175.986 176.600 0.016 0.000 1.049 189 E CA -0.451 55.965 56.400 0.026 0.000 0.876 189 E CB 0.346 30.065 29.700 0.032 0.000 1.035 189 E HN 0.357 nan 8.360 nan 0.000 0.419 190 I N 6.556 127.135 120.570 0.015 0.000 2.307 190 I HA 0.144 4.314 4.170 -0.000 0.000 0.289 190 I C 0.149 176.268 176.117 0.003 0.000 1.021 190 I CA -0.662 60.638 61.300 -0.001 0.000 1.224 190 I CB 0.720 38.715 38.000 -0.009 0.000 1.376 190 I HN 0.507 nan 8.210 nan 0.000 0.470 191 L N 8.568 129.790 121.223 -0.000 0.000 2.499 191 L HA 0.074 4.414 4.340 -0.000 0.000 0.281 191 L C -1.063 175.802 176.870 -0.007 0.000 1.234 191 L CA -0.816 54.025 54.840 0.002 0.000 0.839 191 L CB 0.185 42.252 42.059 0.012 0.000 1.104 191 L HN 0.471 nan 8.230 nan 0.000 0.500 192 P HA 0.018 nan 4.420 nan 0.000 0.255 192 P C -0.374 176.812 177.300 -0.190 0.000 1.248 192 P CA 0.001 62.986 63.100 -0.191 0.000 0.807 192 P CB 0.231 31.629 31.700 -0.504 0.000 1.150 193 D N 1.389 121.769 120.400 -0.033 0.000 2.488 193 D HA 0.315 4.955 4.640 -0.000 0.000 0.238 193 D C 1.295 177.693 176.300 0.164 0.000 1.138 193 D CA 1.550 55.596 54.000 0.075 0.000 0.873 193 D CB 0.589 41.444 40.800 0.090 0.000 1.183 193 D HN 0.210 nan 8.370 nan 0.000 0.458 194 G N 1.978 110.845 108.800 0.112 0.000 2.381 194 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.672 194 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.672 194 G C -0.192 174.700 174.900 -0.014 0.000 1.324 194 G CA -0.158 45.020 45.100 0.130 0.000 0.975 194 G HN 0.508 nan 8.290 nan 0.000 0.593 195 D N -0.624 119.789 120.400 0.022 0.000 2.368 195 D HA 0.030 4.670 4.640 -0.000 0.000 0.218 195 D C 0.871 177.141 176.300 -0.050 0.000 1.112 195 D CA 0.166 54.143 54.000 -0.038 0.000 0.834 195 D CB -0.536 40.270 40.800 0.010 0.000 0.953 195 D HN 0.819 nan 8.370 nan 0.000 0.505 196 H N 0.721 119.804 119.070 0.022 0.000 2.836 196 H HA 0.206 4.762 4.556 -0.000 0.000 0.368 196 H C -0.049 175.304 175.328 0.042 0.000 1.164 196 H CA -0.057 56.005 56.048 0.023 0.000 1.425 196 H CB 0.484 30.252 29.762 0.010 0.000 1.414 196 H HN 0.034 nan 8.280 nan 0.000 0.614 197 D N 1.220 121.694 120.400 0.124 0.000 2.506 197 D HA 0.013 4.653 4.640 -0.000 0.000 0.272 197 D C 1.417 177.737 176.300 0.035 0.000 1.214 197 D CA -0.873 53.197 54.000 0.117 0.000 1.067 197 D CB 0.751 41.673 40.800 0.204 0.000 1.117 197 D HN 0.427 nan 8.370 nan 0.000 0.578 198 L N -0.112 120.989 121.223 -0.203 0.000 2.012 198 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 198 L C 2.219 179.038 176.870 -0.086 0.000 1.073 198 L CA 2.221 56.842 54.840 -0.366 0.000 0.748 198 L CB -0.943 40.538 42.059 -0.964 0.000 0.891 198 L HN 0.676 nan 8.230 nan 0.000 0.431 199 K N -1.220 119.169 120.400 -0.019 0.000 2.211 199 K HA -0.221 4.098 4.320 -0.000 0.000 0.203 199 K C 2.220 178.873 176.600 0.088 0.000 1.050 199 K CA 1.298 57.611 56.287 0.044 0.000 0.945 199 K CB -0.359 32.156 32.500 0.025 0.000 0.732 199 K HN 0.143 nan 8.250 nan 0.000 0.451 200 R N 1.407 121.962 120.500 0.090 0.000 2.066 200 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 200 R C 2.303 178.673 176.300 0.117 0.000 1.131 200 R CA 1.722 57.884 56.100 0.104 0.000 0.955 200 R CB -1.166 29.207 30.300 0.120 0.000 0.851 200 R HN 0.441 nan 8.270 nan 0.000 0.432 201 C N 0.445 119.822 119.300 0.128 0.000 2.429 201 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 201 C C 2.665 177.700 174.990 0.075 0.000 1.262 201 C CA 1.413 60.480 59.018 0.081 0.000 1.733 201 C CB -0.947 26.867 27.740 0.124 0.000 2.010 201 C HN 0.670 nan 8.230 nan 0.000 0.483 202 Q N -1.464 118.393 119.800 0.094 0.000 2.084 202 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 202 Q C 2.087 178.161 176.000 0.124 0.000 0.978 202 Q CA 2.201 58.066 55.803 0.104 0.000 0.844 202 Q CB -0.485 28.332 28.738 0.131 0.000 0.898 202 Q HN 0.871 nan 8.270 nan 0.000 0.426 203 Y N 0.322 120.640 120.300 0.030 0.000 2.097 203 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 203 Y C 2.056 177.964 175.900 0.015 0.000 1.152 203 Y CA 1.768 59.884 58.100 0.026 0.000 1.136 203 Y CB -0.414 38.058 38.460 0.020 0.000 0.975 203 Y HN -0.064 nan 8.280 nan 0.000 0.498 204 V N -0.548 119.422 119.914 0.093 0.000 2.343 204 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 204 V C 2.273 178.333 176.094 -0.057 0.000 1.051 204 V CA 2.436 64.729 62.300 -0.011 0.000 1.036 204 V CB -1.209 30.620 31.823 0.010 0.000 0.654 204 V HN 0.483 nan 8.190 nan 0.000 0.451 205 T N -0.535 114.007 114.554 -0.019 0.000 2.746 205 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 205 T C 1.836 176.518 174.700 -0.029 0.000 1.039 205 T CA 1.770 63.864 62.100 -0.011 0.000 1.142 205 T CB -0.252 68.629 68.868 0.021 0.000 0.866 205 T HN 0.578 nan 8.240 nan 0.000 0.444 206 E N 0.488 120.658 120.200 -0.050 0.000 2.058 206 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 206 E C 2.402 178.940 176.600 -0.104 0.000 0.997 206 E CA 0.859 57.221 56.400 -0.064 0.000 0.801 206 E CB 0.050 29.704 29.700 -0.077 0.000 0.746 206 E HN 0.214 nan 8.360 nan 0.000 0.450 207 K N 0.318 120.601 120.400 -0.196 0.000 2.103 207 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 207 K C 2.183 178.730 176.600 -0.089 0.000 1.052 207 K CA 0.572 56.752 56.287 -0.179 0.000 0.945 207 K CB -0.461 31.877 32.500 -0.269 0.000 0.722 207 K HN 0.066 nan 8.250 nan 0.000 0.443 208 V N 1.938 121.809 119.914 -0.071 0.000 2.307 208 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 208 V C 2.432 178.505 176.094 -0.035 0.000 1.045 208 V CA 1.380 63.653 62.300 -0.046 0.000 1.024 208 V CB -0.426 31.375 31.823 -0.037 0.000 0.651 208 V HN 0.177 nan 8.190 nan 0.000 0.449 209 L N 0.024 121.242 121.223 -0.010 0.000 2.131 209 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 209 L C 2.711 179.646 176.870 0.108 0.000 1.092 209 L CA 1.418 56.286 54.840 0.045 0.000 0.759 209 L CB -0.809 41.308 42.059 0.097 0.000 0.903 209 L HN 0.378 nan 8.230 nan 0.000 0.435 210 A N 0.176 123.033 122.820 0.062 0.000 1.902 210 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 210 A C 2.534 180.147 177.584 0.049 0.000 1.181 210 A CA 1.715 53.795 52.037 0.072 0.000 0.623 210 A CB -0.568 18.443 19.000 0.019 0.000 0.818 210 A HN 0.398 nan 8.150 nan 0.000 0.443 211 A N -0.684 122.136 122.820 0.001 0.000 1.930 211 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 211 A C 2.221 179.773 177.584 -0.052 0.000 1.175 211 A CA 1.579 53.605 52.037 -0.018 0.000 0.627 211 A CB -0.834 18.149 19.000 -0.028 0.000 0.815 211 A HN 0.338 nan 8.150 nan 0.000 0.443 212 V N -1.349 118.500 119.914 -0.110 0.000 2.261 212 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 212 V C 2.373 178.265 176.094 -0.337 0.000 1.047 212 V CA 2.090 64.235 62.300 -0.257 0.000 1.015 212 V CB -1.003 30.587 31.823 -0.388 0.000 0.642 212 V HN 0.667 nan 8.190 nan 0.000 0.446 213 Y N 0.209 120.491 120.300 -0.030 0.000 2.352 213 Y HA -0.140 4.411 4.550 0.000 0.000 0.292 213 Y C 2.379 178.275 175.900 -0.006 0.000 1.136 213 Y CA 1.558 59.645 58.100 -0.021 0.000 1.227 213 Y CB -0.370 38.078 38.460 -0.019 0.000 0.991 213 Y HN 0.175 nan 8.280 nan 0.000 0.545 214 K N 0.809 121.262 120.400 0.088 0.000 2.057 214 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 214 K C 2.146 178.769 176.600 0.039 0.000 1.050 214 K CA 1.363 57.687 56.287 0.062 0.000 0.935 214 K CB -0.608 31.916 32.500 0.041 0.000 0.715 214 K HN 0.143 nan 8.250 nan 0.000 0.439 215 A N 0.863 123.689 122.820 0.010 0.000 1.902 215 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 215 A C 2.239 179.858 177.584 0.058 0.000 1.181 215 A CA 1.588 53.648 52.037 0.039 0.000 0.623 215 A CB -0.735 18.241 19.000 -0.039 0.000 0.818 215 A HN 0.317 nan 8.150 nan 0.000 0.443 216 L N -0.596 120.608 121.223 -0.031 0.000 2.079 216 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 216 L C 2.922 179.825 176.870 0.054 0.000 1.081 216 L CA 1.546 56.377 54.840 -0.015 0.000 0.752 216 L CB -0.512 41.524 42.059 -0.039 0.000 0.896 216 L HN 0.530 nan 8.230 nan 0.000 0.433 217 S N -0.158 115.583 115.700 0.068 0.000 2.356 217 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 217 S C 1.612 176.202 174.600 -0.015 0.000 1.032 217 S CA 1.596 59.835 58.200 0.065 0.000 1.005 217 S CB -0.179 63.066 63.200 0.076 0.000 0.867 217 S HN 0.400 nan 8.310 nan 0.000 0.449 218 D N 0.478 120.850 120.400 -0.047 0.000 2.178 218 D HA -0.073 4.566 4.640 -0.000 0.000 0.201 218 D C 1.322 177.317 176.300 -0.509 0.000 0.980 218 D CA 1.078 54.958 54.000 -0.199 0.000 0.842 218 D CB -0.463 40.258 40.800 -0.131 0.000 0.948 218 D HN 0.618 nan 8.370 nan 0.000 0.472 219 H N -0.056 118.810 119.070 -0.339 0.000 2.524 219 H HA 0.037 4.592 4.556 -0.001 0.000 0.280 219 H C -0.009 175.148 175.328 -0.285 0.000 1.018 219 H CA 0.172 56.011 56.048 -0.348 0.000 1.165 219 H CB 0.120 29.782 29.762 -0.167 0.000 1.411 219 H HN 0.284 nan 8.280 nan 0.000 0.569 220 H N -0.645 118.486 119.070 0.101 0.000 2.770 220 H HA -0.149 4.406 4.556 -0.001 0.000 0.309 220 H C 0.169 175.555 175.328 0.098 0.000 1.206 220 H CA 0.311 56.410 56.048 0.086 0.000 1.147 220 H CB -2.180 27.622 29.762 0.066 0.000 1.422 220 H HN 0.281 nan 8.280 nan 0.000 0.420 221 I N 0.818 121.482 120.570 0.158 0.000 2.496 221 I HA -0.045 4.125 4.170 -0.000 0.000 0.285 221 I C 1.164 177.392 176.117 0.184 0.000 1.080 221 I CA -0.467 60.911 61.300 0.130 0.000 1.404 221 I CB -0.097 37.932 38.000 0.050 0.000 1.403 221 I HN 0.147 nan 8.210 nan 0.000 0.539 222 Y N 6.880 127.208 120.300 0.047 0.000 2.613 222 Y HA 0.191 4.741 4.550 -0.000 0.000 0.354 222 Y C 0.889 176.815 175.900 0.044 0.000 1.063 222 Y CA -0.152 57.976 58.100 0.046 0.000 1.384 222 Y CB 0.367 38.847 38.460 0.034 0.000 1.199 222 Y HN 0.514 nan 8.280 nan 0.000 0.517 223 L N 3.191 124.328 121.223 -0.143 0.000 2.079 223 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 223 L C 1.653 178.322 176.870 -0.334 0.000 1.081 223 L CA 1.461 56.206 54.840 -0.158 0.000 0.752 223 L CB -0.195 41.834 42.059 -0.049 0.000 0.896 223 L HN 0.507 nan 8.230 nan 0.000 0.433 224 E N 0.259 120.049 120.200 -0.683 0.000 2.265 224 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 224 E C 1.704 178.027 176.600 -0.462 0.000 0.996 224 E CA 1.025 57.078 56.400 -0.578 0.000 0.832 224 E CB -0.214 29.101 29.700 -0.642 0.000 0.756 224 E HN 0.424 nan 8.360 nan 0.000 0.491 225 G N 0.536 109.003 108.800 -0.556 0.000 3.702 225 G HA2 0.172 4.132 3.960 -0.000 0.000 0.288 225 G HA3 0.172 4.132 3.960 -0.000 0.000 0.288 225 G C -0.098 174.773 174.900 -0.047 0.000 1.193 225 G CA 0.242 45.299 45.100 -0.072 0.000 0.952 225 G HN 0.210 nan 8.290 nan 0.000 0.544 226 T N -2.476 112.013 114.554 -0.109 0.000 2.841 226 T HA 0.767 5.117 4.350 -0.000 0.000 0.296 226 T C -0.900 173.740 174.700 -0.100 0.000 1.166 226 T CA -0.830 61.227 62.100 -0.072 0.000 1.007 226 T CB 2.243 71.085 68.868 -0.044 0.000 1.253 226 T HN -0.039 nan 8.240 nan 0.000 0.511 227 L N 0.572 121.744 121.223 -0.084 0.000 2.350 227 L HA 0.751 5.091 4.340 -0.000 0.000 0.260 227 L C -1.489 175.325 176.870 -0.093 0.000 1.015 227 L CA -1.351 53.412 54.840 -0.128 0.000 0.821 227 L CB 2.296 44.250 42.059 -0.176 0.000 1.370 227 L HN 0.667 nan 8.230 nan 0.000 0.416 228 L N 2.155 123.290 121.223 -0.147 0.000 2.333 228 L HA 0.451 4.791 4.340 -0.000 0.000 0.280 228 L C -0.571 176.185 176.870 -0.191 0.000 1.004 228 L CA -0.113 54.647 54.840 -0.134 0.000 0.820 228 L CB 1.347 43.323 42.059 -0.138 0.000 1.247 228 L HN 0.506 nan 8.230 nan 0.000 0.416 229 K N 7.351 127.684 120.400 -0.112 0.000 2.499 229 K HA 0.516 4.836 4.320 -0.000 0.000 0.215 229 K C -2.745 173.828 176.600 -0.045 0.000 1.041 229 K CA -1.591 54.641 56.287 -0.092 0.000 1.031 229 K CB 0.889 33.380 32.500 -0.013 0.000 1.479 229 K HN 0.428 nan 8.250 nan 0.000 0.518 230 P HA 0.179 nan 4.420 nan 0.000 0.287 230 P C -1.176 176.220 177.300 0.160 0.000 1.292 230 P CA -0.712 62.404 63.100 0.025 0.000 0.879 230 P CB 1.009 32.705 31.700 -0.006 0.000 1.214 231 N N 0.783 119.571 118.700 0.147 0.000 2.467 231 N HA 0.172 4.912 4.740 -0.000 0.000 0.262 231 N C 0.168 175.808 175.510 0.217 0.000 1.234 231 N CA -0.285 52.864 53.050 0.164 0.000 0.952 231 N CB 0.437 38.974 38.487 0.085 0.000 1.158 231 N HN 0.397 nan 8.380 nan 0.000 0.463 232 M N 0.476 120.163 119.600 0.144 0.000 2.202 232 M HA 0.150 4.630 4.480 -0.000 0.000 0.316 232 M C -0.154 176.154 176.300 0.013 0.000 1.138 232 M CA -0.721 54.579 55.300 -0.000 0.000 1.151 232 M CB 1.084 33.587 32.600 -0.160 0.000 1.422 232 M HN 0.223 nan 8.290 nan 0.000 0.471 233 V N 1.722 121.629 119.914 -0.012 0.000 2.385 233 V HA 0.371 4.490 4.120 -0.000 0.000 0.269 233 V C 0.277 176.347 176.094 -0.040 0.000 1.043 233 V CA -0.201 62.098 62.300 -0.002 0.000 0.906 233 V CB 0.280 32.111 31.823 0.014 0.000 0.995 233 V HN 1.010 nan 8.190 nan 0.000 0.467 234 T N 4.086 118.617 114.554 -0.039 0.000 2.841 234 T HA 0.658 5.008 4.350 -0.000 0.000 0.296 234 T C -3.067 171.572 174.700 -0.101 0.000 1.166 234 T CA -1.995 60.055 62.100 -0.083 0.000 1.007 234 T CB 2.578 71.419 68.868 -0.045 0.000 1.253 234 T HN 0.371 nan 8.240 nan 0.000 0.511 235 P HA 0.348 nan 4.420 nan 0.000 0.274 235 P C 0.526 177.676 177.300 -0.251 0.000 1.256 235 P CA -0.061 62.943 63.100 -0.160 0.000 0.795 235 P CB 0.129 31.834 31.700 0.007 0.000 1.038 236 G N -0.283 108.145 108.800 -0.620 0.000 2.636 236 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.246 236 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.246 236 G C 0.959 175.715 174.900 -0.241 0.000 1.216 236 G CA -0.104 44.544 45.100 -0.754 0.000 0.854 236 G HN 0.551 nan 8.290 nan 0.000 0.572 237 H N 1.362 120.360 119.070 -0.120 0.000 2.352 237 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 237 H C 2.608 177.905 175.328 -0.053 0.000 1.097 237 H CA 1.650 57.665 56.048 -0.054 0.000 1.311 237 H CB -0.238 29.511 29.762 -0.021 0.000 1.377 237 H HN 0.483 nan 8.280 nan 0.000 0.504 238 A N 0.144 123.003 122.820 0.066 0.000 2.302 238 A HA 0.085 4.405 4.320 -0.000 0.000 0.219 238 A C 0.952 178.533 177.584 -0.006 0.000 1.243 238 A CA -0.202 51.851 52.037 0.026 0.000 0.856 238 A CB -0.699 18.316 19.000 0.026 0.000 0.893 238 A HN 0.387 nan 8.150 nan 0.000 0.491 239 C N 1.524 120.806 119.300 -0.029 0.000 2.648 239 C HA 0.299 4.759 4.460 -0.000 0.000 0.419 239 C C 2.360 177.355 174.990 0.007 0.000 1.352 239 C CA 0.690 59.699 59.018 -0.016 0.000 1.816 239 C CB -0.485 27.253 27.740 -0.003 0.000 2.598 239 C HN 0.710 nan 8.230 nan 0.000 0.598 240 T N 2.100 116.653 114.554 -0.001 0.000 2.896 240 T HA -0.083 4.267 4.350 -0.000 0.000 0.263 240 T C 0.831 175.503 174.700 -0.045 0.000 1.050 240 T CA 0.781 62.871 62.100 -0.018 0.000 1.140 240 T CB -0.230 68.626 68.868 -0.020 0.000 0.877 240 T HN 0.865 nan 8.240 nan 0.000 0.457 241 Q N 1.563 121.328 119.800 -0.058 0.000 2.332 241 Q HA 0.207 4.546 4.340 -0.000 0.000 0.263 241 Q C -0.823 175.018 176.000 -0.265 0.000 0.979 241 Q CA -0.078 55.613 55.803 -0.186 0.000 0.885 241 Q CB 0.513 29.113 28.738 -0.229 0.000 1.218 241 Q HN 0.399 nan 8.270 nan 0.000 0.405 242 K N 2.846 123.030 120.400 -0.360 0.000 2.123 242 K HA 0.382 4.702 4.320 -0.000 0.000 0.259 242 K C -1.361 174.937 176.600 -0.503 0.000 0.960 242 K CA -0.487 55.635 56.287 -0.275 0.000 0.872 242 K CB 1.172 33.583 32.500 -0.148 0.000 1.079 242 K HN 0.475 nan 8.250 nan 0.000 0.440 243 Y N -0.504 119.765 120.300 -0.053 0.000 2.545 243 Y HA 0.199 4.749 4.550 0.000 0.000 0.348 243 Y C 0.447 176.279 175.900 -0.112 0.000 1.002 243 Y CA -0.941 57.128 58.100 -0.051 0.000 1.039 243 Y CB 2.042 40.490 38.460 -0.020 0.000 1.271 243 Y HN 0.643 nan 8.280 nan 0.000 0.467 244 S N -0.153 115.586 115.700 0.066 0.000 2.669 244 S HA 0.223 4.693 4.470 -0.000 0.000 0.270 244 S C 0.484 175.036 174.600 -0.080 0.000 1.225 244 S CA -0.597 57.556 58.200 -0.079 0.000 0.991 244 S CB 0.626 63.827 63.200 0.001 0.000 0.987 244 S HN 0.766 nan 8.310 nan 0.000 0.552 245 H N 0.634 119.747 119.070 0.071 0.000 2.457 245 H HA 0.003 4.559 4.556 -0.000 0.000 0.294 245 H C 1.492 176.841 175.328 0.036 0.000 1.064 245 H CA 1.598 57.674 56.048 0.046 0.000 1.330 245 H CB -0.183 29.602 29.762 0.038 0.000 1.395 245 H HN 0.679 nan 8.280 nan 0.000 0.541 246 E N 0.959 121.241 120.200 0.138 0.000 2.106 246 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 246 E C 2.171 178.814 176.600 0.071 0.000 0.984 246 E CA 0.711 57.164 56.400 0.089 0.000 0.806 246 E CB -0.016 29.733 29.700 0.081 0.000 0.750 246 E HN 0.602 nan 8.360 nan 0.000 0.458 247 E N 0.090 120.363 120.200 0.121 0.000 2.107 247 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 247 E C 2.069 178.732 176.600 0.105 0.000 0.982 247 E CA 0.660 57.177 56.400 0.196 0.000 0.809 247 E CB -0.104 29.776 29.700 0.301 0.000 0.756 247 E HN 0.251 nan 8.360 nan 0.000 0.459 248 I N 1.292 121.898 120.570 0.059 0.000 2.286 248 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 248 I C 2.511 178.607 176.117 -0.036 0.000 1.115 248 I CA 0.866 62.166 61.300 -0.001 0.000 1.392 248 I CB -0.237 37.774 38.000 0.018 0.000 1.065 248 I HN 0.090 nan 8.210 nan 0.000 0.418 249 A N 0.289 123.092 122.820 -0.028 0.000 1.873 249 A HA -0.239 4.081 4.320 -0.000 0.000 0.215 249 A C 2.262 179.780 177.584 -0.109 0.000 1.186 249 A CA 1.662 53.662 52.037 -0.061 0.000 0.616 249 A CB -0.549 18.436 19.000 -0.025 0.000 0.823 249 A HN 0.348 nan 8.150 nan 0.000 0.442 250 M N 0.373 119.861 119.600 -0.186 0.000 2.117 250 M HA -0.047 4.433 4.480 -0.000 0.000 0.262 250 M C 2.128 178.154 176.300 -0.457 0.000 1.065 250 M CA 1.835 56.887 55.300 -0.412 0.000 1.114 250 M CB -0.605 31.543 32.600 -0.754 0.000 1.361 250 M HN 0.367 nan 8.290 nan 0.000 0.408 251 A N -1.441 121.197 122.820 -0.304 0.000 1.930 251 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 251 A C 2.186 179.761 177.584 -0.014 0.000 1.175 251 A CA 2.183 54.196 52.037 -0.041 0.000 0.627 251 A CB -1.294 17.781 19.000 0.125 0.000 0.815 251 A HN 0.566 nan 8.150 nan 0.000 0.443 252 T N -0.420 114.112 114.554 -0.037 0.000 2.701 252 T HA -0.100 4.250 4.350 -0.000 0.000 0.263 252 T C 1.897 176.625 174.700 0.046 0.000 1.040 252 T CA 1.612 63.711 62.100 -0.003 0.000 1.147 252 T CB -0.450 68.367 68.868 -0.085 0.000 0.865 252 T HN 0.129 nan 8.240 nan 0.000 0.426 253 V N 1.632 121.565 119.914 0.032 0.000 2.407 253 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 253 V C 2.767 178.922 176.094 0.102 0.000 1.055 253 V CA 1.933 64.297 62.300 0.106 0.000 1.049 253 V CB -1.096 30.773 31.823 0.076 0.000 0.662 253 V HN 0.547 nan 8.190 nan 0.000 0.455 254 T N 0.286 114.851 114.554 0.018 0.000 2.737 254 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 254 T C 2.092 176.840 174.700 0.079 0.000 1.038 254 T CA 1.555 63.677 62.100 0.036 0.000 1.144 254 T CB -0.394 68.471 68.868 -0.005 0.000 0.866 254 T HN 0.570 nan 8.240 nan 0.000 0.434 255 A N 1.267 124.130 122.820 0.071 0.000 1.908 255 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 255 A C 2.294 179.914 177.584 0.060 0.000 1.181 255 A CA 1.283 53.360 52.037 0.067 0.000 0.627 255 A CB -0.847 18.188 19.000 0.059 0.000 0.818 255 A HN 0.480 nan 8.150 nan 0.000 0.445 256 L N -1.399 119.859 121.223 0.058 0.000 2.027 256 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 256 L C 2.811 179.784 176.870 0.172 0.000 1.074 256 L CA 1.435 56.262 54.840 -0.021 0.000 0.745 256 L CB -0.507 41.430 42.059 -0.202 0.000 0.898 256 L HN 0.317 nan 8.230 nan 0.000 0.433 257 R N 0.028 120.725 120.500 0.329 0.000 2.159 257 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 257 R C 2.213 178.624 176.300 0.184 0.000 1.131 257 R CA 1.159 57.463 56.100 0.340 0.000 0.982 257 R CB -0.173 30.245 30.300 0.197 0.000 0.868 257 R HN 0.347 nan 8.270 nan 0.000 0.453 258 R N -0.706 119.869 120.500 0.125 0.000 2.297 258 R HA 0.008 4.348 4.340 -0.000 0.000 0.197 258 R C 1.362 177.699 176.300 0.062 0.000 0.943 258 R CA 1.411 57.560 56.100 0.082 0.000 1.038 258 R CB 0.438 30.781 30.300 0.070 0.000 0.957 258 R HN 0.331 nan 8.270 nan 0.000 0.484 259 T N -4.907 109.682 114.554 0.058 0.000 3.051 259 T HA 0.161 4.511 4.350 -0.000 0.000 0.254 259 T C 0.426 175.079 174.700 -0.078 0.000 0.916 259 T CA -0.306 61.810 62.100 0.028 0.000 0.894 259 T CB 0.323 69.225 68.868 0.056 0.000 1.251 259 T HN -0.175 nan 8.240 nan 0.000 0.517 260 V N 4.496 124.339 119.914 -0.118 0.000 2.368 260 V HA 0.406 4.526 4.120 -0.000 0.000 0.266 260 V C -2.501 173.551 176.094 -0.070 0.000 1.045 260 V CA -1.991 60.075 62.300 -0.390 0.000 0.899 260 V CB 0.644 32.120 31.823 -0.578 0.000 1.006 260 V HN 0.244 nan 8.190 nan 0.000 0.470 261 P HA 0.090 nan 4.420 nan 0.000 0.266 261 P C -1.743 175.642 177.300 0.143 0.000 1.195 261 P CA -1.079 61.981 63.100 -0.068 0.000 0.768 261 P CB 0.200 31.807 31.700 -0.156 0.000 0.838 262 P HA -0.175 nan 4.420 nan 0.000 0.225 262 P C 0.899 178.212 177.300 0.022 0.000 1.148 262 P CA 1.207 64.272 63.100 -0.059 0.000 0.779 262 P CB -0.219 31.366 31.700 -0.191 0.000 0.780 263 A N 0.138 122.966 122.820 0.013 0.000 2.015 263 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 263 A C 1.287 178.859 177.584 -0.020 0.000 1.163 263 A CA 0.550 52.576 52.037 -0.017 0.000 0.646 263 A CB -1.155 17.821 19.000 -0.041 0.000 0.806 263 A HN 0.089 nan 8.150 nan 0.000 0.448 264 V N 1.442 121.376 119.914 0.034 0.000 2.493 264 V HA -0.009 4.111 4.120 -0.000 0.000 0.292 264 V C 1.643 177.749 176.094 0.020 0.000 1.016 264 V CA 0.855 63.150 62.300 -0.009 0.000 1.097 264 V CB 0.447 32.222 31.823 -0.081 0.000 0.947 264 V HN 0.553 nan 8.190 nan 0.000 0.479 265 T N 3.683 118.164 114.554 -0.123 0.000 2.788 265 T HA 0.061 4.410 4.350 -0.000 0.000 0.268 265 T C 0.778 175.377 174.700 -0.169 0.000 1.044 265 T CA 1.489 63.445 62.100 -0.240 0.000 1.139 265 T CB -0.033 68.544 68.868 -0.485 0.000 0.867 265 T HN 0.969 nan 8.240 nan 0.000 0.454 266 G N -0.532 108.171 108.800 -0.162 0.000 2.673 266 G HA2 0.512 4.472 3.960 -0.000 0.000 0.292 266 G HA3 0.512 4.472 3.960 -0.000 0.000 0.292 266 G C -2.009 172.733 174.900 -0.264 0.000 1.450 266 G CA -0.652 44.349 45.100 -0.165 0.000 0.837 266 G HN 0.078 nan 8.290 nan 0.000 0.505 267 V N 1.259 120.975 119.914 -0.331 0.000 2.409 267 V HA 0.641 4.761 4.120 -0.000 0.000 0.291 267 V C 0.146 175.889 176.094 -0.586 0.000 1.020 267 V CA -0.452 61.523 62.300 -0.541 0.000 0.848 267 V CB 1.506 32.874 31.823 -0.758 0.000 0.990 267 V HN 1.060 nan 8.190 nan 0.000 0.430 268 T N 1.978 116.227 114.554 -0.509 0.000 2.963 268 T HA 0.601 4.951 4.350 -0.000 0.000 0.343 268 T C -0.484 174.045 174.700 -0.286 0.000 1.146 268 T CA -0.406 61.468 62.100 -0.377 0.000 1.016 268 T CB -0.164 68.533 68.868 -0.286 0.000 1.046 268 T HN 0.128 nan 8.240 nan 0.000 0.496 269 F N 3.210 123.156 119.950 -0.007 0.000 2.563 269 F HA 0.388 4.915 4.527 0.000 0.000 0.363 269 F C 0.795 176.737 175.800 0.237 0.000 1.123 269 F CA -1.262 56.799 58.000 0.102 0.000 1.307 269 F CB 0.286 39.380 39.000 0.156 0.000 1.115 269 F HN 0.558 nan 8.300 nan 0.000 0.592 270 L N 0.189 121.658 121.223 0.411 0.000 2.379 270 L HA 0.525 4.865 4.340 -0.000 0.000 0.269 270 L C 0.858 177.924 176.870 0.327 0.000 1.084 270 L CA -0.255 54.797 54.840 0.353 0.000 0.802 270 L CB 1.068 43.246 42.059 0.199 0.000 1.175 270 L HN 0.609 nan 8.230 nan 0.000 0.448 271 S N 0.051 115.845 115.700 0.157 0.000 2.470 271 S HA 0.137 4.607 4.470 -0.000 0.000 0.225 271 S C 1.443 176.020 174.600 -0.037 0.000 1.006 271 S CA 0.125 58.234 58.200 -0.153 0.000 0.934 271 S CB -0.949 61.931 63.200 -0.534 0.000 0.778 271 S HN 1.600 nan 8.310 nan 0.000 0.517 272 G N 1.403 110.223 108.800 0.034 0.000 2.450 272 G HA2 0.061 4.021 3.960 -0.000 0.000 0.302 272 G HA3 0.061 4.021 3.960 -0.000 0.000 0.302 272 G C 1.038 175.980 174.900 0.070 0.000 0.957 272 G CA 0.476 45.607 45.100 0.051 0.000 1.005 272 G HN 1.808 nan 8.290 nan 0.000 0.514 273 G N -2.106 106.718 108.800 0.041 0.000 2.194 273 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.236 273 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.236 273 G C 0.408 175.324 174.900 0.027 0.000 0.987 273 G CA 0.647 45.781 45.100 0.058 0.000 0.635 273 G HN 1.035 nan 8.290 nan 0.000 0.520 274 Q N 1.350 121.147 119.800 -0.005 0.000 2.392 274 Q HA 0.490 4.830 4.340 -0.000 0.000 0.262 274 Q C 1.155 177.109 176.000 -0.077 0.000 1.003 274 Q CA 0.380 56.165 55.803 -0.031 0.000 0.888 274 Q CB 0.899 29.595 28.738 -0.071 0.000 1.260 274 Q HN 0.703 nan 8.270 nan 0.000 0.435 275 S N 0.918 116.586 115.700 -0.054 0.000 2.589 275 S HA -0.009 4.461 4.470 -0.000 0.000 0.265 275 S C 0.726 175.267 174.600 -0.098 0.000 1.342 275 S CA -0.425 57.740 58.200 -0.057 0.000 1.005 275 S CB 0.755 63.938 63.200 -0.028 0.000 0.909 275 S HN 0.672 nan 8.310 nan 0.000 0.555 276 E N 0.557 120.707 120.200 -0.083 0.000 2.058 276 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 276 E C 1.876 178.408 176.600 -0.113 0.000 0.997 276 E CA 1.602 57.940 56.400 -0.103 0.000 0.801 276 E CB -0.204 29.467 29.700 -0.048 0.000 0.746 276 E HN 0.821 nan 8.360 nan 0.000 0.450 277 E N 1.193 121.354 120.200 -0.065 0.000 2.072 277 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 277 E C 1.875 178.428 176.600 -0.078 0.000 0.985 277 E CA 1.377 57.749 56.400 -0.047 0.000 0.801 277 E CB -0.037 29.671 29.700 0.012 0.000 0.750 277 E HN 0.302 nan 8.360 nan 0.000 0.452 278 E N -0.316 119.846 120.200 -0.062 0.000 2.051 278 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 278 E C 1.927 178.465 176.600 -0.103 0.000 0.991 278 E CA 1.250 57.618 56.400 -0.053 0.000 0.799 278 E CB -0.287 29.419 29.700 0.010 0.000 0.748 278 E HN 0.289 nan 8.360 nan 0.000 0.449 279 A N 0.362 123.091 122.820 -0.152 0.000 1.972 279 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 279 A C 2.345 179.874 177.584 -0.091 0.000 1.169 279 A CA 1.796 53.711 52.037 -0.203 0.000 0.635 279 A CB -0.443 18.225 19.000 -0.554 0.000 0.810 279 A HN 0.294 nan 8.150 nan 0.000 0.446 280 S N -0.387 115.210 115.700 -0.172 0.000 2.362 280 S HA -0.010 4.460 4.470 -0.000 0.000 0.221 280 S C 1.806 176.225 174.600 -0.303 0.000 1.032 280 S CA 1.167 59.178 58.200 -0.316 0.000 0.973 280 S CB -0.402 62.416 63.200 -0.636 0.000 0.849 280 S HN 0.552 nan 8.310 nan 0.000 0.465 281 I N 2.171 122.613 120.570 -0.213 0.000 2.226 281 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 281 I C 2.076 178.094 176.117 -0.166 0.000 1.100 281 I CA 1.193 62.398 61.300 -0.159 0.000 1.374 281 I CB -0.568 37.213 38.000 -0.365 0.000 1.057 281 I HN 0.346 nan 8.210 nan 0.000 0.413 282 N N 0.556 119.166 118.700 -0.151 0.000 2.084 282 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 282 N C 1.856 177.320 175.510 -0.076 0.000 1.030 282 N CA 0.861 53.871 53.050 -0.066 0.000 0.849 282 N CB -0.088 38.377 38.487 -0.037 0.000 1.012 282 N HN 0.150 nan 8.380 nan 0.000 0.423 283 L N 1.706 122.897 121.223 -0.053 0.000 2.046 283 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 283 L C 1.782 178.655 176.870 0.006 0.000 1.077 283 L CA 1.678 56.508 54.840 -0.017 0.000 0.747 283 L CB -0.891 41.219 42.059 0.086 0.000 0.896 283 L HN 0.128 nan 8.230 nan 0.000 0.432 284 N N -0.344 118.356 118.700 -0.000 0.000 2.084 284 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 284 N C 1.823 177.361 175.510 0.046 0.000 1.030 284 N CA 1.654 54.735 53.050 0.051 0.000 0.849 284 N CB -0.267 38.292 38.487 0.121 0.000 1.012 284 N HN 0.468 nan 8.380 nan 0.000 0.423 285 A N 0.428 123.263 122.820 0.026 0.000 1.933 285 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 285 A C 2.301 179.895 177.584 0.017 0.000 1.175 285 A CA 1.081 53.137 52.037 0.033 0.000 0.628 285 A CB -0.771 18.261 19.000 0.053 0.000 0.814 285 A HN 0.419 nan 8.150 nan 0.000 0.444 286 I N 0.033 120.598 120.570 -0.009 0.000 2.226 286 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 286 I C 2.049 178.197 176.117 0.052 0.000 1.100 286 I CA 1.255 62.548 61.300 -0.011 0.000 1.374 286 I CB -0.389 37.554 38.000 -0.095 0.000 1.057 286 I HN 0.375 nan 8.210 nan 0.000 0.413 287 N N 0.560 119.300 118.700 0.068 0.000 2.459 287 N HA -0.108 4.632 4.740 -0.000 0.000 0.181 287 N C 1.539 177.084 175.510 0.058 0.000 1.046 287 N CA 0.799 53.898 53.050 0.083 0.000 0.904 287 N CB 0.101 38.641 38.487 0.089 0.000 0.964 287 N HN 0.366 nan 8.380 nan 0.000 0.444 288 K N 0.525 120.952 120.400 0.045 0.000 2.314 288 K HA 0.046 4.366 4.320 -0.000 0.000 0.198 288 K C 0.669 177.282 176.600 0.022 0.000 1.045 288 K CA -0.171 56.137 56.287 0.034 0.000 0.988 288 K CB -0.375 32.147 32.500 0.036 0.000 0.783 288 K HN 0.075 nan 8.250 nan 0.000 0.484 289 C N 5.226 124.537 119.300 0.018 0.000 2.437 289 C HA -0.008 4.452 4.460 -0.000 0.000 0.399 289 C C -1.265 173.722 174.990 -0.004 0.000 1.478 289 C CA -1.177 57.840 59.018 -0.001 0.000 1.538 289 C CB -0.077 27.657 27.740 -0.009 0.000 2.506 289 C HN 0.274 nan 8.230 nan 0.000 0.603 290 P HA 0.124 nan 4.420 nan 0.000 0.261 290 P C -0.556 176.728 177.300 -0.027 0.000 1.650 290 P CA 0.800 63.890 63.100 -0.017 0.000 0.846 290 P CB -0.396 31.294 31.700 -0.017 0.000 1.758 291 L N -0.382 120.826 121.223 -0.024 0.000 2.354 291 L HA 0.439 4.779 4.340 -0.000 0.000 0.264 291 L C 0.486 177.334 176.870 -0.036 0.000 1.008 291 L CA -1.483 53.339 54.840 -0.031 0.000 0.819 291 L CB 2.516 44.559 42.059 -0.027 0.000 1.339 291 L HN -0.097 nan 8.230 nan 0.000 0.420 292 L N 2.369 123.555 121.223 -0.062 0.000 2.462 292 L HA 0.129 4.469 4.340 -0.000 0.000 0.272 292 L C -0.507 176.257 176.870 -0.177 0.000 1.166 292 L CA 0.241 55.016 54.840 -0.109 0.000 0.880 292 L CB 0.196 42.182 42.059 -0.121 0.000 1.142 292 L HN 0.566 nan 8.230 nan 0.000 0.473 293 K N 6.666 126.936 120.400 -0.217 0.000 2.575 293 K HA 0.301 4.621 4.320 -0.000 0.000 0.236 293 K C -1.829 174.444 176.600 -0.546 0.000 0.976 293 K CA -1.261 54.807 56.287 -0.366 0.000 0.985 293 K CB 1.299 33.807 32.500 0.014 0.000 1.198 293 K HN 0.408 nan 8.250 nan 0.000 0.464 294 P HA -0.070 nan 4.420 nan 0.000 0.247 294 P C -0.887 176.001 177.300 -0.687 0.000 1.225 294 P CA 0.324 62.916 63.100 -0.846 0.000 0.768 294 P CB 0.180 31.350 31.700 -0.885 0.000 1.020 295 W N -0.717 120.545 121.300 -0.062 0.000 3.031 295 W HA 0.670 5.330 4.660 -0.000 0.000 0.337 295 W C -0.634 175.838 176.519 -0.078 0.000 1.187 295 W CA -1.687 55.605 57.345 -0.089 0.000 1.166 295 W CB 0.954 30.342 29.460 -0.121 0.000 1.437 295 W HN -0.233 nan 8.180 nan 0.000 0.551 296 A N 2.129 125.053 122.820 0.173 0.000 2.477 296 A HA 0.515 4.835 4.320 -0.000 0.000 0.246 296 A C -0.612 177.019 177.584 0.078 0.000 1.078 296 A CA -0.036 52.048 52.037 0.078 0.000 0.770 296 A CB 0.229 19.216 19.000 -0.022 0.000 1.011 296 A HN 0.636 nan 8.150 nan 0.000 0.494 297 L N 3.295 124.585 121.223 0.112 0.000 2.356 297 L HA 0.398 4.738 4.340 -0.000 0.000 0.264 297 L C 0.509 177.473 176.870 0.156 0.000 1.029 297 L CA -0.139 54.795 54.840 0.158 0.000 0.897 297 L CB 1.165 43.422 42.059 0.330 0.000 1.256 297 L HN 0.918 nan 8.230 nan 0.000 0.444 298 T N 1.522 116.092 114.554 0.026 0.000 2.598 298 T HA 0.670 5.020 4.350 -0.000 0.000 0.254 298 T C -1.039 173.673 174.700 0.020 0.000 0.889 298 T CA -0.345 61.766 62.100 0.018 0.000 1.091 298 T CB 1.085 69.834 68.868 -0.199 0.000 1.437 298 T HN 0.203 nan 8.240 nan 0.000 0.542 299 F N -0.027 119.771 119.950 -0.252 0.000 2.556 299 F HA 0.838 5.365 4.527 -0.000 0.000 0.327 299 F C -0.054 175.524 175.800 -0.370 0.000 1.059 299 F CA -1.140 56.544 58.000 -0.526 0.000 0.953 299 F CB 1.780 40.047 39.000 -1.221 0.000 1.227 299 F HN 0.358 nan 8.300 nan 0.000 0.478 300 S N 2.007 117.620 115.700 -0.146 0.000 2.440 300 S HA 0.403 4.872 4.470 -0.000 0.000 0.142 300 S C -1.832 172.946 174.600 0.298 0.000 1.578 300 S CA -0.400 57.808 58.200 0.013 0.000 1.260 300 S CB -0.633 62.566 63.200 -0.001 0.000 1.407 300 S HN 0.511 nan 8.310 nan 0.000 0.392 301 Y N 0.924 121.418 120.300 0.324 0.000 2.334 301 Y HA 0.639 5.188 4.550 -0.000 0.000 0.328 301 Y C 1.289 177.286 175.900 0.163 0.000 1.130 301 Y CA -0.570 57.663 58.100 0.221 0.000 1.163 301 Y CB 1.267 39.838 38.460 0.185 0.000 1.207 301 Y HN 0.476 nan 8.280 nan 0.000 0.471 302 G N 2.271 111.235 108.800 0.274 0.000 2.687 302 G HA2 0.019 3.979 3.960 -0.000 0.000 0.222 302 G HA3 0.019 3.979 3.960 -0.000 0.000 0.222 302 G C 1.378 176.356 174.900 0.129 0.000 1.445 302 G CA -0.179 45.021 45.100 0.167 0.000 0.836 302 G HN 0.533 nan 8.290 nan 0.000 0.598 303 R N 0.745 121.291 120.500 0.077 0.000 2.081 303 R HA 0.049 4.388 4.340 -0.000 0.000 0.235 303 R C 2.740 179.050 176.300 0.016 0.000 1.131 303 R CA 1.215 57.340 56.100 0.042 0.000 0.960 303 R CB -0.363 29.943 30.300 0.010 0.000 0.856 303 R HN 0.330 nan 8.270 nan 0.000 0.436 304 A N 0.351 123.138 122.820 -0.056 0.000 2.225 304 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 304 A C 1.790 179.383 177.584 0.016 0.000 1.164 304 A CA 1.031 52.980 52.037 -0.147 0.000 0.710 304 A CB -0.157 18.475 19.000 -0.613 0.000 0.780 304 A HN 0.231 nan 8.150 nan 0.000 0.473 305 L N -2.525 118.778 121.223 0.134 0.000 2.749 305 L HA 0.098 4.438 4.340 -0.000 0.000 0.242 305 L C 2.032 179.040 176.870 0.229 0.000 1.103 305 L CA 0.317 55.282 54.840 0.208 0.000 0.906 305 L CB 0.189 42.439 42.059 0.319 0.000 1.228 305 L HN 0.374 nan 8.230 nan 0.000 0.517 306 Q N -0.638 119.260 119.800 0.164 0.000 2.280 306 Q HA 0.222 4.562 4.340 -0.000 0.000 0.228 306 Q C 2.139 178.233 176.000 0.158 0.000 0.857 306 Q CA 0.511 56.419 55.803 0.176 0.000 0.939 306 Q CB 0.640 29.495 28.738 0.196 0.000 1.114 306 Q HN 0.386 nan 8.270 nan 0.000 0.514 307 A N 1.330 124.212 122.820 0.103 0.000 1.859 307 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 307 A C 2.229 179.865 177.584 0.087 0.000 1.209 307 A CA 2.365 54.445 52.037 0.072 0.000 0.639 307 A CB -0.852 18.169 19.000 0.036 0.000 0.835 307 A HN 0.276 nan 8.150 nan 0.000 0.450 308 S N -0.397 115.357 115.700 0.090 0.000 2.368 308 S HA 0.022 4.492 4.470 -0.000 0.000 0.224 308 S C 2.312 176.995 174.600 0.138 0.000 1.029 308 S CA 1.189 59.446 58.200 0.095 0.000 0.988 308 S CB -0.560 62.688 63.200 0.079 0.000 0.838 308 S HN 0.851 nan 8.310 nan 0.000 0.462 309 A N 1.475 124.401 122.820 0.177 0.000 1.883 309 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 309 A C 2.133 179.898 177.584 0.303 0.000 1.186 309 A CA 1.453 53.626 52.037 0.228 0.000 0.624 309 A CB -0.799 18.339 19.000 0.230 0.000 0.822 309 A HN 0.407 nan 8.150 nan 0.000 0.444 310 L N 0.040 121.432 121.223 0.282 0.000 2.012 310 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 310 L C 2.415 179.405 176.870 0.200 0.000 1.073 310 L CA 2.707 57.693 54.840 0.243 0.000 0.748 310 L CB -0.487 41.617 42.059 0.074 0.000 0.891 310 L HN 0.503 nan 8.230 nan 0.000 0.431 311 K N -0.733 119.744 120.400 0.128 0.000 2.026 311 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 311 K C 1.962 178.625 176.600 0.105 0.000 1.048 311 K CA 1.431 57.765 56.287 0.078 0.000 0.929 311 K CB -0.305 32.228 32.500 0.056 0.000 0.713 311 K HN 0.404 nan 8.250 nan 0.000 0.439 312 A N 0.489 123.399 122.820 0.150 0.000 2.019 312 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 312 A C 1.833 179.559 177.584 0.236 0.000 1.164 312 A CA 1.395 53.528 52.037 0.161 0.000 0.644 312 A CB -0.870 18.225 19.000 0.159 0.000 0.805 312 A HN 0.755 nan 8.150 nan 0.000 0.449 313 W N 0.048 121.400 121.300 0.086 0.000 2.441 313 W HA 0.182 4.842 4.660 -0.000 0.000 0.302 313 W C 1.671 178.234 176.519 0.073 0.000 1.191 313 W CA 1.604 59.017 57.345 0.113 0.000 1.327 313 W CB -0.652 28.910 29.460 0.170 0.000 1.128 313 W HN 0.664 nan 8.180 nan 0.000 0.522 314 G N -0.011 108.693 108.800 -0.160 0.000 2.200 314 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.268 314 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.268 314 G C 1.349 175.801 174.900 -0.745 0.000 0.986 314 G CA 1.346 46.231 45.100 -0.358 0.000 0.677 314 G HN 1.581 nan 8.290 nan 0.000 0.532 315 G N -1.535 106.236 108.800 -1.716 0.000 2.143 315 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.249 315 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.249 315 G C 0.139 174.567 174.900 -0.787 0.000 0.981 315 G CA 1.020 45.047 45.100 -1.789 0.000 0.665 315 G HN 1.071 nan 8.290 nan 0.000 0.528 316 K N 0.140 120.235 120.400 -0.509 0.000 2.265 316 K HA 0.433 4.753 4.320 -0.000 0.000 0.267 316 K C 1.119 177.844 176.600 0.208 0.000 0.994 316 K CA -0.492 55.740 56.287 -0.092 0.000 0.860 316 K CB 1.927 34.391 32.500 -0.059 0.000 1.099 316 K HN 0.111 nan 8.250 nan 0.000 0.448 317 K N 2.214 122.696 120.400 0.138 0.000 2.152 317 K HA -0.214 4.105 4.320 -0.000 0.000 0.206 317 K C 0.567 177.330 176.600 0.271 0.000 1.048 317 K CA 1.795 58.214 56.287 0.220 0.000 0.933 317 K CB 0.287 32.800 32.500 0.021 0.000 0.721 317 K HN 0.477 nan 8.250 nan 0.000 0.447 318 E N 0.195 120.497 120.200 0.169 0.000 2.338 318 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 318 E C 0.768 177.471 176.600 0.170 0.000 1.007 318 E CA 1.090 57.575 56.400 0.142 0.000 0.849 318 E CB -0.151 29.601 29.700 0.086 0.000 0.774 318 E HN 0.471 nan 8.360 nan 0.000 0.506 319 N N -0.001 118.843 118.700 0.240 0.000 2.336 319 N HA 0.100 4.840 4.740 -0.000 0.000 0.189 319 N C 1.340 177.024 175.510 0.290 0.000 1.113 319 N CA -0.206 52.996 53.050 0.253 0.000 0.858 319 N CB 0.136 38.785 38.487 0.269 0.000 0.970 319 N HN 0.056 nan 8.380 nan 0.000 0.471 320 L N 1.615 123.024 121.223 0.309 0.000 2.010 320 L HA -0.303 4.037 4.340 -0.000 0.000 0.219 320 L C 2.160 179.093 176.870 0.106 0.000 1.077 320 L CA 1.716 56.674 54.840 0.196 0.000 0.773 320 L CB -0.098 42.070 42.059 0.181 0.000 0.892 320 L HN 0.050 nan 8.230 nan 0.000 0.436 321 K N -0.341 120.121 120.400 0.104 0.000 2.026 321 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 321 K C 2.116 178.765 176.600 0.082 0.000 1.048 321 K CA 1.526 57.858 56.287 0.075 0.000 0.929 321 K CB -0.653 31.888 32.500 0.068 0.000 0.713 321 K HN 0.550 nan 8.250 nan 0.000 0.439 322 A N 1.395 124.278 122.820 0.104 0.000 1.902 322 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 322 A C 2.407 180.064 177.584 0.120 0.000 1.181 322 A CA 2.141 54.240 52.037 0.103 0.000 0.623 322 A CB -0.571 18.495 19.000 0.110 0.000 0.818 322 A HN 0.334 nan 8.150 nan 0.000 0.443 323 A N -0.738 122.175 122.820 0.155 0.000 1.873 323 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 323 A C 2.127 179.788 177.584 0.127 0.000 1.186 323 A CA 1.586 53.727 52.037 0.174 0.000 0.616 323 A CB -0.583 18.558 19.000 0.234 0.000 0.823 323 A HN 0.645 nan 8.150 nan 0.000 0.442 324 Q N -1.082 118.767 119.800 0.082 0.000 2.124 324 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 324 Q C 2.056 178.120 176.000 0.107 0.000 0.977 324 Q CA 1.479 57.336 55.803 0.090 0.000 0.850 324 Q CB -0.157 28.604 28.738 0.037 0.000 0.901 324 Q HN 0.694 nan 8.270 nan 0.000 0.429 325 E N 1.073 121.318 120.200 0.074 0.000 2.118 325 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 325 E C 1.694 178.322 176.600 0.047 0.000 0.992 325 E CA 1.162 57.591 56.400 0.048 0.000 0.804 325 E CB 0.090 29.817 29.700 0.045 0.000 0.741 325 E HN 0.218 nan 8.360 nan 0.000 0.458 326 E N -0.609 119.641 120.200 0.084 0.000 2.072 326 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 326 E C 1.972 178.630 176.600 0.097 0.000 0.985 326 E CA 1.066 57.518 56.400 0.087 0.000 0.801 326 E CB -0.622 29.146 29.700 0.114 0.000 0.750 326 E HN 0.449 nan 8.360 nan 0.000 0.452 327 Y N 1.599 121.907 120.300 0.013 0.000 2.163 327 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 327 Y C 2.212 178.104 175.900 -0.013 0.000 1.136 327 Y CA 0.966 59.064 58.100 -0.004 0.000 1.147 327 Y CB -0.508 37.933 38.460 -0.032 0.000 0.987 327 Y HN -0.208 nan 8.280 nan 0.000 0.509 328 V N 1.143 120.875 119.914 -0.303 0.000 2.392 328 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 328 V C 2.390 178.338 176.094 -0.243 0.000 1.059 328 V CA 2.355 64.438 62.300 -0.362 0.000 1.051 328 V CB -0.638 31.096 31.823 -0.148 0.000 0.658 328 V HN 0.352 nan 8.190 nan 0.000 0.455 329 K N -0.477 119.846 120.400 -0.128 0.000 2.057 329 K HA -0.152 4.167 4.320 -0.000 0.000 0.207 329 K C 2.410 178.953 176.600 -0.096 0.000 1.049 329 K CA 1.130 57.373 56.287 -0.074 0.000 0.931 329 K CB -0.172 32.316 32.500 -0.020 0.000 0.714 329 K HN 0.270 nan 8.250 nan 0.000 0.440 330 R N 0.221 120.649 120.500 -0.120 0.000 2.115 330 R HA 0.012 4.352 4.340 -0.000 0.000 0.226 330 R C 2.130 178.286 176.300 -0.240 0.000 1.100 330 R CA 1.146 57.165 56.100 -0.136 0.000 0.980 330 R CB -0.878 29.387 30.300 -0.058 0.000 0.875 330 R HN 0.211 nan 8.270 nan 0.000 0.445 331 A N 1.162 123.790 122.820 -0.321 0.000 1.902 331 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 331 A C 2.341 179.799 177.584 -0.210 0.000 1.181 331 A CA 1.061 52.907 52.037 -0.320 0.000 0.623 331 A CB -0.523 18.199 19.000 -0.464 0.000 0.818 331 A HN 0.184 nan 8.150 nan 0.000 0.443 332 L N -0.875 120.250 121.223 -0.163 0.000 2.056 332 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 332 L C 3.129 179.971 176.870 -0.047 0.000 1.078 332 L CA 1.024 55.818 54.840 -0.076 0.000 0.749 332 L CB -0.597 41.433 42.059 -0.047 0.000 0.901 332 L HN 0.434 nan 8.230 nan 0.000 0.433 333 A N 0.333 123.113 122.820 -0.067 0.000 1.883 333 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 333 A C 2.046 179.461 177.584 -0.282 0.000 1.186 333 A CA 1.950 53.951 52.037 -0.059 0.000 0.624 333 A CB -0.591 18.331 19.000 -0.131 0.000 0.822 333 A HN 0.456 nan 8.150 nan 0.000 0.444 334 N N -0.253 118.212 118.700 -0.391 0.000 2.331 334 N HA -0.092 4.648 4.740 -0.000 0.000 0.180 334 N C 1.938 177.322 175.510 -0.209 0.000 1.019 334 N CA 1.244 53.981 53.050 -0.521 0.000 0.881 334 N CB -0.256 37.516 38.487 -1.191 0.000 0.972 334 N HN 0.500 nan 8.380 nan 0.000 0.435 335 S N 0.964 116.619 115.700 -0.075 0.000 2.368 335 S HA 0.042 4.511 4.470 -0.000 0.000 0.225 335 S C 1.996 176.645 174.600 0.083 0.000 1.030 335 S CA 0.586 58.850 58.200 0.107 0.000 0.999 335 S CB -0.077 63.164 63.200 0.069 0.000 0.844 335 S HN 0.201 nan 8.310 nan 0.000 0.459 336 L N 0.950 122.210 121.223 0.062 0.000 2.109 336 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 336 L C 2.976 179.913 176.870 0.112 0.000 1.086 336 L CA 1.075 55.979 54.840 0.107 0.000 0.760 336 L CB -0.723 41.446 42.059 0.184 0.000 0.910 336 L HN 0.397 nan 8.230 nan 0.000 0.437 337 A N 0.259 123.109 122.820 0.051 0.000 1.902 337 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 337 A C 2.308 179.938 177.584 0.076 0.000 1.181 337 A CA 1.720 53.773 52.037 0.028 0.000 0.623 337 A CB -1.183 17.727 19.000 -0.151 0.000 0.818 337 A HN 0.714 nan 8.150 nan 0.000 0.443 338 C N -1.738 117.629 119.300 0.112 0.000 2.525 338 C HA 0.262 4.722 4.460 -0.000 0.000 0.279 338 C C 1.568 176.617 174.990 0.099 0.000 1.437 338 C CA 0.471 59.572 59.018 0.137 0.000 1.704 338 C CB -1.746 26.102 27.740 0.179 0.000 1.672 338 C HN 0.619 nan 8.230 nan 0.000 0.582 339 Q N -0.099 119.753 119.800 0.088 0.000 2.140 339 Q HA 0.271 4.611 4.340 -0.000 0.000 0.227 339 Q C 1.491 177.532 176.000 0.068 0.000 0.798 339 Q CA 0.453 56.298 55.803 0.069 0.000 0.987 339 Q CB 0.922 29.697 28.738 0.061 0.000 1.161 339 Q HN 0.713 nan 8.270 nan 0.000 0.480 340 G N 2.110 110.959 108.800 0.081 0.000 2.179 340 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 340 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 340 G C 0.470 175.416 174.900 0.077 0.000 1.010 340 G CA 0.700 45.847 45.100 0.078 0.000 0.736 340 G HN 0.266 nan 8.290 nan 0.000 0.513 341 K N -0.971 119.484 120.400 0.091 0.000 2.399 341 K HA 0.234 4.554 4.320 -0.000 0.000 0.204 341 K C 0.443 177.103 176.600 0.100 0.000 1.023 341 K CA -0.638 55.694 56.287 0.074 0.000 1.127 341 K CB 0.613 33.147 32.500 0.057 0.000 0.856 341 K HN 0.408 nan 8.250 nan 0.000 0.514 342 Y N 2.429 122.726 120.300 -0.006 0.000 2.346 342 Y HA 0.088 4.638 4.550 0.000 0.000 0.330 342 Y C 0.158 176.046 175.900 -0.019 0.000 1.178 342 Y CA -0.008 58.082 58.100 -0.017 0.000 1.331 342 Y CB 0.768 39.213 38.460 -0.025 0.000 1.253 342 Y HN 0.038 nan 8.280 nan 0.000 0.529 343 T N 3.384 117.448 114.554 -0.817 0.000 2.982 343 T HA 0.315 4.665 4.350 -0.000 0.000 0.321 343 T C -2.403 171.793 174.700 -0.839 0.000 1.229 343 T CA -1.804 59.926 62.100 -0.616 0.000 1.044 343 T CB 1.827 70.526 68.868 -0.281 0.000 1.184 343 T HN 0.287 nan 8.240 nan 0.000 0.477 344 P HA -0.186 nan 4.420 nan 0.000 0.217 344 P C 1.792 178.949 177.300 -0.238 0.000 1.148 344 P CA 1.701 64.601 63.100 -0.332 0.000 0.834 344 P CB 0.063 31.671 31.700 -0.153 0.000 0.783 345 S N -2.122 113.451 115.700 -0.212 0.000 2.395 345 S HA 0.249 4.719 4.470 -0.000 0.000 0.225 345 S C 1.254 175.778 174.600 -0.127 0.000 1.027 345 S CA 0.582 58.704 58.200 -0.130 0.000 0.965 345 S CB -1.198 61.943 63.200 -0.098 0.000 0.812 345 S HN 0.395 nan 8.310 nan 0.000 0.482 360 N N 3.142 121.841 118.700 -0.001 0.000 2.512 360 N HA -0.105 4.634 4.740 -0.000 0.000 0.183 360 N C 0.789 176.382 175.510 0.139 0.000 1.073 360 N CA 0.679 53.779 53.050 0.083 0.000 0.911 360 N CB -0.502 37.908 38.487 -0.128 0.000 0.964 360 N HN 0.684 nan 8.380 nan 0.000 0.447 361 H N 0.486 119.667 119.070 0.186 0.000 2.559 361 H HA 0.195 4.751 4.556 -0.000 0.000 0.273 361 H C 1.248 176.637 175.328 0.101 0.000 1.000 361 H CA 0.798 56.921 56.048 0.125 0.000 1.195 361 H CB 0.090 29.899 29.762 0.077 0.000 1.368 361 H HN 0.438 nan 8.280 nan 0.000 0.592 362 A N -0.116 122.808 122.820 0.173 0.000 2.337 362 A HA 0.204 4.524 4.320 -0.000 0.000 0.227 362 A C -0.207 177.202 177.584 -0.292 0.000 1.259 362 A CA -0.110 51.888 52.037 -0.064 0.000 0.870 362 A CB -0.228 18.674 19.000 -0.163 0.000 0.927 362 A HN 0.149 nan 8.150 nan 0.000 0.497 363 Y N 0.000 120.343 120.300 0.072 0.000 2.660 363 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 363 Y CA 0.000 58.139 58.100 0.065 0.000 1.940 363 Y CB 0.000 38.487 38.460 0.045 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758