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 3dft_1_C DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AASESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQXXX DATA SEQUENCE XXXXXXXXSN HAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.175 177.300 -0.209 0.000 1.155 1 P CA 0.000 63.060 63.100 -0.067 0.000 0.800 1 P CB 0.000 31.632 31.700 -0.113 0.000 0.726 2 H N 0.645 119.733 119.070 0.029 0.000 2.569 2 H HA 0.543 5.099 4.556 -0.000 0.000 0.357 2 H C -0.520 174.749 175.328 -0.097 0.000 1.153 2 H CA -0.306 55.717 56.048 -0.042 0.000 1.193 2 H CB 2.681 32.424 29.762 -0.031 0.000 1.602 2 H HN -0.025 nan 8.280 nan 0.000 0.523 3 S N 1.318 116.946 115.700 -0.120 0.000 2.541 3 S HA 0.274 4.743 4.470 -0.000 0.000 0.283 3 S C -0.805 173.519 174.600 -0.459 0.000 1.196 3 S CA -0.540 57.547 58.200 -0.188 0.000 1.062 3 S CB 0.095 63.222 63.200 -0.122 0.000 1.009 3 S HN 0.655 nan 8.310 nan 0.000 0.502 4 H N 2.556 121.562 119.070 -0.106 0.000 2.429 4 H HA 0.341 4.897 4.556 0.001 0.000 0.231 4 H C -2.487 172.778 175.328 -0.105 0.000 1.416 4 H CA -1.183 54.813 56.048 -0.087 0.000 1.443 4 H CB -0.040 29.673 29.762 -0.081 0.000 1.591 4 H HN 0.522 nan 8.280 nan 0.000 0.507 5 P HA -0.164 nan 4.420 nan 0.000 0.247 5 P C 0.696 177.984 177.300 -0.021 0.000 1.103 5 P CA 0.484 63.561 63.100 -0.037 0.000 0.797 5 P CB 0.493 32.167 31.700 -0.042 0.000 0.710 6 A N 4.051 126.858 122.820 -0.020 0.000 1.968 6 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 6 A C 0.797 178.370 177.584 -0.018 0.000 1.169 6 A CA 1.056 53.095 52.037 0.003 0.000 0.638 6 A CB -0.142 18.886 19.000 0.047 0.000 0.812 6 A HN 0.503 nan 8.150 nan 0.000 0.446 7 L N -0.764 120.427 121.223 -0.053 0.000 2.333 7 L HA 0.446 4.785 4.340 -0.000 0.000 0.263 7 L C 0.212 177.019 176.870 -0.106 0.000 1.014 7 L CA -0.787 53.998 54.840 -0.092 0.000 0.820 7 L CB 2.343 44.303 42.059 -0.166 0.000 1.352 7 L HN 0.222 nan 8.230 nan 0.000 0.421 8 T N -2.910 111.585 114.554 -0.098 0.000 2.912 8 T HA 0.395 4.744 4.350 -0.000 0.000 0.280 8 T C -2.178 172.455 174.700 -0.112 0.000 0.989 8 T CA -1.901 60.148 62.100 -0.085 0.000 0.995 8 T CB 1.780 70.614 68.868 -0.056 0.000 1.077 8 T HN 0.276 nan 8.240 nan 0.000 0.531 9 P HA -0.057 nan 4.420 nan 0.000 0.216 9 P C 1.166 178.422 177.300 -0.074 0.000 1.150 9 P CA 0.999 64.048 63.100 -0.086 0.000 0.837 9 P CB 0.072 31.741 31.700 -0.052 0.000 0.786 10 E N -0.585 119.582 120.200 -0.055 0.000 2.072 10 E HA -0.171 4.178 4.350 -0.000 0.000 0.191 10 E C 2.157 178.732 176.600 -0.041 0.000 0.985 10 E CA 1.184 57.562 56.400 -0.037 0.000 0.801 10 E CB -0.794 28.890 29.700 -0.026 0.000 0.750 10 E HN 0.367 nan 8.360 nan 0.000 0.452 11 Q N 0.298 120.061 119.800 -0.061 0.000 2.079 11 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 11 Q C 2.005 177.951 176.000 -0.090 0.000 0.974 11 Q CA 1.179 56.946 55.803 -0.060 0.000 0.840 11 Q CB -0.050 28.648 28.738 -0.068 0.000 0.898 11 Q HN 0.169 nan 8.270 nan 0.000 0.430 12 K N 0.760 121.040 120.400 -0.200 0.000 2.057 12 K HA -0.160 4.159 4.320 -0.000 0.000 0.207 12 K C 2.073 178.667 176.600 -0.010 0.000 1.049 12 K CA 1.036 57.111 56.287 -0.353 0.000 0.931 12 K CB -0.079 32.028 32.500 -0.655 0.000 0.714 12 K HN 0.028 nan 8.250 nan 0.000 0.440 13 K N 1.564 121.959 120.400 -0.008 0.000 2.032 13 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 13 K C 2.152 178.791 176.600 0.065 0.000 1.048 13 K CA 1.803 58.117 56.287 0.045 0.000 0.927 13 K CB 0.009 32.516 32.500 0.012 0.000 0.712 13 K HN 0.159 nan 8.250 nan 0.000 0.441 14 E N 0.573 120.800 120.200 0.044 0.000 2.051 14 E HA -0.213 4.136 4.350 -0.000 0.000 0.192 14 E C 2.085 178.737 176.600 0.086 0.000 0.991 14 E CA 1.265 57.696 56.400 0.052 0.000 0.799 14 E CB -0.095 29.626 29.700 0.035 0.000 0.748 14 E HN 0.335 nan 8.360 nan 0.000 0.449 15 L N 0.422 121.715 121.223 0.116 0.000 2.046 15 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 15 L C 2.837 179.816 176.870 0.182 0.000 1.077 15 L CA 1.215 56.149 54.840 0.157 0.000 0.747 15 L CB -0.470 41.722 42.059 0.222 0.000 0.896 15 L HN 0.181 nan 8.230 nan 0.000 0.432 16 S N -0.371 115.482 115.700 0.255 0.000 2.368 16 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 16 S C 1.656 176.421 174.600 0.275 0.000 1.029 16 S CA 1.496 59.856 58.200 0.267 0.000 0.988 16 S CB -0.199 63.177 63.200 0.294 0.000 0.838 16 S HN 0.392 nan 8.310 nan 0.000 0.462 17 D N 1.257 121.749 120.400 0.152 0.000 2.117 17 D HA -0.040 4.600 4.640 -0.000 0.000 0.197 17 D C 1.903 178.263 176.300 0.099 0.000 0.987 17 D CA 1.085 55.143 54.000 0.098 0.000 0.829 17 D CB -0.377 40.450 40.800 0.045 0.000 0.961 17 D HN 0.466 nan 8.370 nan 0.000 0.460 18 I N 1.236 121.855 120.570 0.082 0.000 2.142 18 I HA -0.256 3.913 4.170 -0.000 0.000 0.240 18 I C 2.544 178.656 176.117 -0.008 0.000 1.078 18 I CA 1.074 62.402 61.300 0.046 0.000 1.343 18 I CB -0.300 37.739 38.000 0.064 0.000 1.046 18 I HN -0.079 nan 8.210 nan 0.000 0.405 19 A N 0.263 123.076 122.820 -0.012 0.000 1.908 19 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 19 A C 2.065 179.550 177.584 -0.165 0.000 1.181 19 A CA 2.023 53.984 52.037 -0.127 0.000 0.627 19 A CB -1.098 17.815 19.000 -0.144 0.000 0.818 19 A HN 0.457 nan 8.150 nan 0.000 0.445 20 H N -0.844 118.180 119.070 -0.076 0.000 2.357 20 H HA 0.010 4.565 4.556 -0.001 0.000 0.301 20 H C 2.357 177.637 175.328 -0.080 0.000 1.082 20 H CA 1.639 57.645 56.048 -0.069 0.000 1.342 20 H CB -0.035 29.703 29.762 -0.041 0.000 1.389 20 H HN 0.404 nan 8.280 nan 0.000 0.511 21 R N 0.141 120.670 120.500 0.048 0.000 2.096 21 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 21 R C 2.178 178.432 176.300 -0.076 0.000 1.127 21 R CA 1.472 57.568 56.100 -0.007 0.000 0.968 21 R CB -0.304 29.995 30.300 -0.001 0.000 0.861 21 R HN 0.356 nan 8.270 nan 0.000 0.440 22 I N 0.711 121.191 120.570 -0.149 0.000 2.226 22 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 22 I C 1.806 177.773 176.117 -0.251 0.000 1.100 22 I CA 1.218 62.362 61.300 -0.259 0.000 1.374 22 I CB -0.090 37.636 38.000 -0.456 0.000 1.057 22 I HN 0.051 nan 8.210 nan 0.000 0.413 23 V N -1.491 118.293 119.914 -0.217 0.000 3.099 23 V HA 0.540 4.659 4.120 -0.000 0.000 0.356 23 V C 0.863 176.887 176.094 -0.116 0.000 1.364 23 V CA -0.734 61.445 62.300 -0.202 0.000 1.229 23 V CB -1.044 30.647 31.823 -0.219 0.000 1.227 23 V HN 0.164 nan 8.190 nan 0.000 0.493 24 A N 1.442 124.216 122.820 -0.077 0.000 2.492 24 A HA 0.456 4.775 4.320 -0.000 0.000 0.236 24 A C -1.948 175.619 177.584 -0.028 0.000 1.078 24 A CA -0.715 51.307 52.037 -0.026 0.000 0.773 24 A CB -0.729 18.262 19.000 -0.014 0.000 1.023 24 A HN 0.494 nan 8.150 nan 0.000 0.504 25 P HA 0.138 nan 4.420 nan 0.000 0.257 25 P C 1.010 178.316 177.300 0.010 0.000 1.162 25 P CA 2.249 65.352 63.100 0.005 0.000 0.762 25 P CB 0.181 31.887 31.700 0.012 0.000 0.753 26 G N 2.285 111.099 108.800 0.024 0.000 2.199 26 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 26 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 26 G C 0.050 174.983 174.900 0.056 0.000 0.982 26 G CA -0.132 44.997 45.100 0.048 0.000 0.632 26 G HN 0.531 nan 8.290 nan 0.000 0.529 27 K N 0.272 120.664 120.400 -0.013 0.000 2.118 27 K HA 0.663 4.982 4.320 -0.000 0.000 0.254 27 K C 0.525 176.937 176.600 -0.314 0.000 0.961 27 K CA -0.145 56.093 56.287 -0.081 0.000 0.876 27 K CB 1.985 34.427 32.500 -0.098 0.000 1.077 27 K HN 0.358 nan 8.250 nan 0.000 0.440 28 G N 1.079 109.510 108.800 -0.615 0.000 2.921 28 G HA2 0.643 4.603 3.960 -0.000 0.000 0.291 28 G HA3 0.643 4.603 3.960 -0.000 0.000 0.291 28 G C -1.205 173.121 174.900 -0.956 0.000 1.370 28 G CA -0.799 43.337 45.100 -1.607 0.000 0.847 28 G HN 0.446 nan 8.290 nan 0.000 0.532 29 I N 0.330 120.355 120.570 -0.908 0.000 2.474 29 I HA 0.336 4.506 4.170 -0.000 0.000 0.294 29 I C -0.950 175.193 176.117 0.043 0.000 1.005 29 I CA -0.778 60.364 61.300 -0.263 0.000 1.113 29 I CB 2.178 40.072 38.000 -0.177 0.000 1.289 29 I HN 0.299 nan 8.210 nan 0.000 0.436 30 L N 6.826 128.129 121.223 0.134 0.000 2.268 30 L HA 0.571 4.911 4.340 -0.000 0.000 0.289 30 L C 0.183 177.129 176.870 0.126 0.000 1.064 30 L CA -0.023 54.932 54.840 0.192 0.000 0.824 30 L CB 0.779 42.935 42.059 0.161 0.000 1.202 30 L HN 0.666 nan 8.230 nan 0.000 0.433 31 A N 4.960 127.871 122.820 0.150 0.000 2.527 31 A HA 0.664 4.984 4.320 -0.000 0.000 0.313 31 A C 0.657 178.282 177.584 0.068 0.000 1.410 31 A CA 0.188 52.294 52.037 0.115 0.000 1.060 31 A CB -0.165 18.923 19.000 0.147 0.000 1.137 31 A HN 1.103 nan 8.150 nan 0.000 0.542 32 A N 2.334 125.163 122.820 0.016 0.000 2.676 32 A HA 0.426 4.746 4.320 -0.000 0.000 0.297 32 A C 1.000 178.585 177.584 0.002 0.000 1.132 32 A CA 0.397 52.419 52.037 -0.024 0.000 0.972 32 A CB -0.424 18.497 19.000 -0.132 0.000 1.197 32 A HN 1.284 nan 8.150 nan 0.000 0.524 33 S N -0.273 115.450 115.700 0.039 0.000 2.582 33 S HA 0.264 4.734 4.470 -0.000 0.000 0.249 33 S C -0.267 174.377 174.600 0.073 0.000 1.072 33 S CA -0.443 57.816 58.200 0.099 0.000 1.115 33 S CB -0.425 62.831 63.200 0.095 0.000 0.790 33 S HN 0.449 nan 8.310 nan 0.000 0.459 34 E N 2.774 122.966 120.200 -0.012 0.000 2.384 34 E HA 0.304 4.654 4.350 -0.000 0.000 0.266 34 E C 0.637 177.006 176.600 -0.385 0.000 1.012 34 E CA -0.051 56.283 56.400 -0.109 0.000 0.901 34 E CB 0.664 30.333 29.700 -0.052 0.000 0.967 34 E HN 0.570 nan 8.360 nan 0.000 0.435 35 S N 1.433 116.840 115.700 -0.487 0.000 2.641 35 S HA 0.104 4.574 4.470 -0.000 0.000 0.261 35 S C 1.020 175.295 174.600 -0.542 0.000 1.257 35 S CA -0.419 57.236 58.200 -0.909 0.000 0.983 35 S CB 1.004 63.927 63.200 -0.461 0.000 0.990 35 S HN 0.485 nan 8.310 nan 0.000 0.572 36 T N 0.898 115.179 114.554 -0.455 0.000 2.788 36 T HA 0.035 4.385 4.350 -0.000 0.000 0.268 36 T C 1.979 176.605 174.700 -0.123 0.000 1.044 36 T CA 1.549 63.534 62.100 -0.192 0.000 1.139 36 T CB -1.085 67.736 68.868 -0.077 0.000 0.867 36 T HN 0.838 nan 8.240 nan 0.000 0.454 37 G N 0.238 108.967 108.800 -0.117 0.000 2.421 37 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 37 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 37 G C 1.817 176.672 174.900 -0.076 0.000 1.143 37 G CA 1.022 46.077 45.100 -0.074 0.000 0.784 37 G HN 0.516 nan 8.290 nan 0.000 0.541 38 S N -0.154 115.484 115.700 -0.105 0.000 2.406 38 S HA -0.002 4.468 4.470 -0.000 0.000 0.224 38 S C 2.205 176.764 174.600 -0.069 0.000 1.030 38 S CA 0.656 58.808 58.200 -0.081 0.000 0.958 38 S CB -0.145 63.000 63.200 -0.091 0.000 0.811 38 S HN 0.173 nan 8.310 nan 0.000 0.489 39 I N 1.999 122.516 120.570 -0.089 0.000 2.676 39 I HA 0.168 4.338 4.170 -0.000 0.000 0.259 39 I C 2.189 178.277 176.117 -0.048 0.000 1.194 39 I CA 0.796 62.063 61.300 -0.056 0.000 1.473 39 I CB -0.610 37.359 38.000 -0.050 0.000 1.096 39 I HN 0.308 nan 8.210 nan 0.000 0.443 40 A N 0.465 123.255 122.820 -0.051 0.000 1.908 40 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 40 A C 2.312 179.870 177.584 -0.043 0.000 1.181 40 A CA 1.979 53.991 52.037 -0.041 0.000 0.627 40 A CB -0.577 18.400 19.000 -0.038 0.000 0.818 40 A HN 0.465 nan 8.150 nan 0.000 0.445 41 K N -0.876 119.499 120.400 -0.042 0.000 2.097 41 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 41 K C 2.260 178.832 176.600 -0.046 0.000 1.049 41 K CA 1.553 57.816 56.287 -0.040 0.000 0.933 41 K CB -0.160 32.320 32.500 -0.033 0.000 0.717 41 K HN 0.285 nan 8.250 nan 0.000 0.442 42 R N 0.970 121.440 120.500 -0.050 0.000 2.066 42 R HA -0.005 4.334 4.340 -0.000 0.000 0.232 42 R C 2.207 178.452 176.300 -0.092 0.000 1.131 42 R CA 1.088 57.149 56.100 -0.065 0.000 0.955 42 R CB -0.425 29.833 30.300 -0.071 0.000 0.851 42 R HN 0.114 nan 8.270 nan 0.000 0.432 43 L N -0.016 121.154 121.223 -0.090 0.000 2.141 43 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 43 L C 2.326 179.133 176.870 -0.104 0.000 1.094 43 L CA 1.021 55.801 54.840 -0.100 0.000 0.763 43 L CB -0.316 41.709 42.059 -0.057 0.000 0.908 43 L HN 0.195 nan 8.230 nan 0.000 0.437 44 Q N 0.361 120.114 119.800 -0.078 0.000 2.230 44 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 44 Q C 2.277 178.232 176.000 -0.075 0.000 0.963 44 Q CA 1.566 57.326 55.803 -0.072 0.000 0.866 44 Q CB -0.115 28.591 28.738 -0.053 0.000 0.931 44 Q HN 0.513 nan 8.270 nan 0.000 0.452 45 S N -0.416 115.240 115.700 -0.073 0.000 2.547 45 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 45 S C 1.304 175.855 174.600 -0.082 0.000 0.980 45 S CA 0.799 58.960 58.200 -0.065 0.000 0.941 45 S CB -0.524 62.644 63.200 -0.052 0.000 0.763 45 S HN 0.577 nan 8.310 nan 0.000 0.532 46 I N -3.539 116.962 120.570 -0.116 0.000 3.817 46 I HA 0.585 4.754 4.170 -0.000 0.000 0.325 46 I C 0.858 176.866 176.117 -0.180 0.000 1.550 46 I CA -0.390 60.817 61.300 -0.155 0.000 1.100 46 I CB -0.184 37.689 38.000 -0.212 0.000 1.216 46 I HN 0.150 nan 8.210 nan 0.000 0.481 47 G N 2.125 110.844 108.800 -0.136 0.000 2.390 47 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.299 47 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.299 47 G C 0.005 174.809 174.900 -0.159 0.000 1.002 47 G CA 0.899 45.923 45.100 -0.126 0.000 0.979 47 G HN 0.521 nan 8.290 nan 0.000 0.513 48 T N -0.237 114.208 114.554 -0.181 0.000 2.797 48 T HA 0.453 4.803 4.350 -0.000 0.000 0.279 48 T C 0.244 174.878 174.700 -0.109 0.000 0.991 48 T CA -0.479 61.501 62.100 -0.200 0.000 0.979 48 T CB 1.970 70.632 68.868 -0.342 0.000 0.943 48 T HN 0.461 nan 8.240 nan 0.000 0.444 49 E N 2.391 122.546 120.200 -0.076 0.000 2.414 49 E HA -0.023 4.327 4.350 -0.000 0.000 0.263 49 E C 0.034 176.633 176.600 -0.002 0.000 1.000 49 E CA -0.243 56.136 56.400 -0.034 0.000 0.914 49 E CB 0.369 30.055 29.700 -0.023 0.000 0.948 49 E HN 0.455 nan 8.360 nan 0.000 0.444 50 N N 3.467 122.169 118.700 0.003 0.000 2.807 50 N HA 0.054 4.793 4.740 -0.000 0.000 0.259 50 N C -1.335 174.200 175.510 0.042 0.000 1.149 50 N CA -0.166 52.898 53.050 0.024 0.000 1.042 50 N CB 0.310 38.800 38.487 0.005 0.000 1.367 50 N HN 0.455 nan 8.380 nan 0.000 0.516 51 T N -1.608 112.986 114.554 0.067 0.000 2.949 51 T HA 0.294 4.644 4.350 -0.000 0.000 0.287 51 T C 0.918 175.682 174.700 0.107 0.000 1.034 51 T CA -0.786 61.358 62.100 0.075 0.000 1.018 51 T CB 1.587 70.495 68.868 0.068 0.000 1.135 51 T HN 0.331 nan 8.240 nan 0.000 0.532 52 E N -0.133 120.131 120.200 0.107 0.000 2.106 52 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 52 E C 1.758 178.454 176.600 0.159 0.000 0.984 52 E CA 1.219 57.699 56.400 0.134 0.000 0.806 52 E CB 0.024 29.798 29.700 0.124 0.000 0.750 52 E HN 0.764 nan 8.360 nan 0.000 0.458 53 E N 0.943 121.229 120.200 0.144 0.000 2.106 53 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 53 E C 1.701 178.442 176.600 0.236 0.000 0.984 53 E CA 1.407 57.908 56.400 0.169 0.000 0.806 53 E CB -0.169 29.607 29.700 0.126 0.000 0.750 53 E HN 0.210 nan 8.360 nan 0.000 0.458 54 N N 0.331 119.168 118.700 0.228 0.000 2.188 54 N HA -0.089 4.650 4.740 -0.000 0.000 0.184 54 N C 1.782 177.522 175.510 0.383 0.000 1.018 54 N CA 0.996 54.248 53.050 0.337 0.000 0.858 54 N CB -0.181 38.471 38.487 0.275 0.000 0.989 54 N HN 0.213 nan 8.380 nan 0.000 0.426 55 R N 0.808 121.475 120.500 0.277 0.000 2.075 55 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 55 R C 2.292 178.739 176.300 0.245 0.000 1.126 55 R CA 0.710 56.965 56.100 0.258 0.000 0.963 55 R CB -0.197 30.219 30.300 0.192 0.000 0.858 55 R HN 0.223 nan 8.270 nan 0.000 0.435 56 R N 0.267 120.923 120.500 0.261 0.000 2.073 56 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 56 R C 2.096 178.544 176.300 0.246 0.000 1.134 56 R CA 1.559 57.838 56.100 0.298 0.000 0.952 56 R CB -0.346 30.125 30.300 0.284 0.000 0.850 56 R HN 0.136 nan 8.270 nan 0.000 0.433 57 F N 0.443 120.458 119.950 0.108 0.000 2.095 57 F HA -0.272 4.254 4.527 -0.001 0.000 0.298 57 F C 2.123 177.798 175.800 -0.208 0.000 1.104 57 F CA 1.756 59.759 58.000 0.004 0.000 1.232 57 F CB -0.601 38.440 39.000 0.068 0.000 0.987 57 F HN 0.101 nan 8.300 nan 0.000 0.475 58 Y N 1.072 121.199 120.300 -0.288 0.000 2.145 58 Y HA -0.212 4.337 4.550 -0.001 0.000 0.286 58 Y C 2.487 178.105 175.900 -0.470 0.000 1.145 58 Y CA 1.859 59.602 58.100 -0.594 0.000 1.148 58 Y CB -0.710 37.553 38.460 -0.329 0.000 0.981 58 Y HN -0.113 nan 8.280 nan 0.000 0.507 59 R N 0.488 120.716 120.500 -0.453 0.000 2.081 59 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 59 R C 2.459 178.309 176.300 -0.749 0.000 1.131 59 R CA 1.721 57.435 56.100 -0.642 0.000 0.960 59 R CB -0.911 29.099 30.300 -0.482 0.000 0.856 59 R HN 0.586 nan 8.270 nan 0.000 0.436 60 Q N 0.276 119.733 119.800 -0.572 0.000 2.096 60 Q HA -0.162 4.177 4.340 -0.000 0.000 0.204 60 Q C 2.027 177.729 176.000 -0.497 0.000 0.982 60 Q CA 1.635 57.180 55.803 -0.430 0.000 0.850 60 Q CB -0.218 28.438 28.738 -0.138 0.000 0.901 60 Q HN 0.416 nan 8.270 nan 0.000 0.422 61 L N 0.269 121.098 121.223 -0.657 0.000 2.043 61 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 61 L C 2.047 178.622 176.870 -0.491 0.000 1.075 61 L CA 1.287 55.766 54.840 -0.603 0.000 0.752 61 L CB -0.121 41.508 42.059 -0.716 0.000 0.891 61 L HN 0.326 nan 8.230 nan 0.000 0.432 62 L N -0.902 119.928 121.223 -0.655 0.000 2.049 62 L HA -0.171 4.169 4.340 -0.000 0.000 0.203 62 L C 2.478 179.055 176.870 -0.489 0.000 1.074 62 L CA 0.895 55.283 54.840 -0.753 0.000 0.749 62 L CB -0.483 40.992 42.059 -0.974 0.000 0.907 62 L HN 0.265 nan 8.230 nan 0.000 0.439 63 L N -0.264 120.682 121.223 -0.461 0.000 2.131 63 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 63 L C 2.179 178.958 176.870 -0.152 0.000 1.092 63 L CA 1.647 56.305 54.840 -0.304 0.000 0.759 63 L CB -0.940 40.859 42.059 -0.434 0.000 0.903 63 L HN 0.452 nan 8.230 nan 0.000 0.435 64 T N -2.777 111.683 114.554 -0.158 0.000 3.206 64 T HA 0.466 4.815 4.350 -0.000 0.000 0.253 64 T C 0.710 175.386 174.700 -0.041 0.000 1.042 64 T CA -0.075 61.980 62.100 -0.075 0.000 0.931 64 T CB -0.093 68.729 68.868 -0.076 0.000 1.029 64 T HN 0.183 nan 8.240 nan 0.000 0.564 65 A N 2.532 125.349 122.820 -0.004 0.000 2.507 65 A HA 0.409 4.728 4.320 -0.000 0.000 0.235 65 A C 0.594 178.200 177.584 0.037 0.000 1.070 65 A CA -0.340 51.732 52.037 0.058 0.000 0.768 65 A CB -0.265 18.865 19.000 0.216 0.000 1.011 65 A HN 0.775 nan 8.150 nan 0.000 0.502 66 D N 0.378 120.794 120.400 0.026 0.000 2.335 66 D HA -0.000 4.639 4.640 -0.000 0.000 0.236 66 D C 0.150 176.457 176.300 0.012 0.000 1.297 66 D CA 0.125 54.134 54.000 0.015 0.000 0.906 66 D CB 0.337 41.144 40.800 0.010 0.000 1.164 66 D HN 0.438 nan 8.370 nan 0.000 0.469 67 D N -0.712 119.693 120.400 0.009 0.000 2.351 67 D HA -0.117 4.523 4.640 -0.000 0.000 0.216 67 D C 1.765 178.066 176.300 0.001 0.000 0.968 67 D CA 0.539 54.544 54.000 0.007 0.000 0.899 67 D CB -0.095 40.709 40.800 0.007 0.000 0.907 67 D HN 0.402 nan 8.370 nan 0.000 0.514 68 R N 0.311 120.808 120.500 -0.006 0.000 2.120 68 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 68 R C 2.336 178.620 176.300 -0.027 0.000 1.123 68 R CA 0.996 57.086 56.100 -0.016 0.000 0.975 68 R CB -0.131 30.154 30.300 -0.025 0.000 0.866 68 R HN 0.223 nan 8.270 nan 0.000 0.446 69 V N -1.233 118.661 119.914 -0.033 0.000 3.041 69 V HA -0.058 4.061 4.120 -0.000 0.000 0.260 69 V C 1.206 177.302 176.094 0.002 0.000 1.105 69 V CA 1.241 63.514 62.300 -0.044 0.000 1.125 69 V CB -0.406 31.381 31.823 -0.059 0.000 0.730 69 V HN 0.104 nan 8.190 nan 0.000 0.479 70 N N 2.453 121.159 118.700 0.010 0.000 2.037 70 N HA -0.101 4.639 4.740 -0.000 0.000 0.196 70 N C -0.354 175.165 175.510 0.015 0.000 1.034 70 N CA 2.526 55.585 53.050 0.016 0.000 0.861 70 N CB -1.690 36.804 38.487 0.012 0.000 1.039 70 N HN 0.525 nan 8.380 nan 0.000 0.427 71 P HA 0.150 nan 4.420 nan 0.000 0.245 71 P C 0.351 177.666 177.300 0.026 0.000 1.212 71 P CA 0.696 63.805 63.100 0.014 0.000 0.774 71 P CB 0.050 31.757 31.700 0.012 0.000 0.999 72 C N -0.707 118.614 119.300 0.036 0.000 2.611 72 C HA 0.257 4.717 4.460 -0.000 0.000 0.282 72 C C 1.130 176.189 174.990 0.115 0.000 1.321 72 C CA -0.136 58.934 59.018 0.086 0.000 1.747 72 C CB -0.300 27.478 27.740 0.062 0.000 2.124 72 C HN 0.084 nan 8.230 nan 0.000 0.531 73 I N 2.163 122.771 120.570 0.064 0.000 2.330 73 I HA 0.283 4.453 4.170 -0.000 0.000 0.286 73 I C 1.295 177.404 176.117 -0.014 0.000 1.025 73 I CA 0.181 61.508 61.300 0.046 0.000 1.197 73 I CB 0.329 38.386 38.000 0.094 0.000 1.358 73 I HN 0.259 nan 8.210 nan 0.000 0.467 74 G N 4.623 113.369 108.800 -0.090 0.000 2.603 74 G HA2 0.339 4.299 3.960 -0.000 0.000 0.214 74 G HA3 0.339 4.299 3.960 -0.000 0.000 0.214 74 G C 0.608 175.456 174.900 -0.087 0.000 1.140 74 G CA 0.333 45.371 45.100 -0.104 0.000 0.800 74 G HN 0.716 nan 8.290 nan 0.000 0.533 75 G N -1.461 107.299 108.800 -0.067 0.000 2.698 75 G HA2 0.487 4.447 3.960 -0.000 0.000 0.293 75 G HA3 0.487 4.447 3.960 -0.000 0.000 0.293 75 G C -2.128 172.870 174.900 0.164 0.000 1.437 75 G CA -0.389 44.756 45.100 0.074 0.000 0.852 75 G HN 0.356 nan 8.290 nan 0.000 0.499 76 V N 1.426 121.490 119.914 0.249 0.000 2.569 76 V HA 0.411 4.530 4.120 -0.000 0.000 0.301 76 V C -0.277 175.843 176.094 0.043 0.000 1.044 76 V CA -0.544 61.824 62.300 0.113 0.000 0.874 76 V CB 1.553 33.378 31.823 0.004 0.000 1.002 76 V HN 0.673 nan 8.190 nan 0.000 0.424 77 I N 5.972 126.560 120.570 0.030 0.000 2.325 77 I HA 0.425 4.595 4.170 -0.000 0.000 0.291 77 I C -0.333 175.721 176.117 -0.105 0.000 1.019 77 I CA -0.119 61.118 61.300 -0.106 0.000 1.302 77 I CB 0.872 38.876 38.000 0.006 0.000 1.401 77 I HN 0.353 nan 8.210 nan 0.000 0.485 78 L N 5.540 126.661 121.223 -0.170 0.000 2.322 78 L HA 0.523 4.863 4.340 -0.000 0.000 0.269 78 L C -0.352 176.493 176.870 -0.041 0.000 1.012 78 L CA -0.797 53.980 54.840 -0.103 0.000 0.815 78 L CB 1.747 43.717 42.059 -0.149 0.000 1.295 78 L HN 0.395 nan 8.230 nan 0.000 0.438 79 F N -0.269 119.627 119.950 -0.089 0.000 2.370 79 F HA 0.204 4.731 4.527 -0.000 0.000 0.324 79 F C 1.490 177.295 175.800 0.009 0.000 1.116 79 F CA -0.036 57.949 58.000 -0.026 0.000 1.123 79 F CB 0.789 39.804 39.000 0.024 0.000 1.238 79 F HN 0.536 nan 8.300 nan 0.000 0.536 80 H N 1.654 120.174 119.070 -0.916 0.000 2.292 80 H HA -0.236 4.320 4.556 -0.000 0.000 0.292 80 H C 2.143 177.400 175.328 -0.118 0.000 1.100 80 H CA 2.588 58.348 56.048 -0.480 0.000 1.238 80 H CB -0.075 29.390 29.762 -0.495 0.000 1.355 80 H HN 0.834 nan 8.280 nan 0.000 0.484 81 E N -0.890 119.365 120.200 0.092 0.000 2.070 81 E HA -0.201 4.148 4.350 -0.000 0.000 0.197 81 E C 1.944 178.708 176.600 0.273 0.000 1.004 81 E CA 2.031 58.641 56.400 0.350 0.000 0.805 81 E CB -0.077 29.932 29.700 0.515 0.000 0.744 81 E HN 0.611 nan 8.360 nan 0.000 0.451 82 T N 1.487 116.193 114.554 0.254 0.000 2.867 82 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 82 T C 1.754 176.537 174.700 0.139 0.000 1.057 82 T CA 0.905 63.145 62.100 0.233 0.000 1.136 82 T CB -0.224 68.732 68.868 0.148 0.000 0.874 82 T HN 0.127 nan 8.240 nan 0.000 0.466 83 L N 0.308 121.464 121.223 -0.111 0.000 2.191 83 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 83 L C 1.047 177.596 176.870 -0.536 0.000 1.103 83 L CA 1.609 56.216 54.840 -0.389 0.000 0.769 83 L CB -0.507 41.132 42.059 -0.701 0.000 0.908 83 L HN 0.289 nan 8.230 nan 0.000 0.438 84 Y N -1.161 119.125 120.300 -0.022 0.000 2.555 84 Y HA 0.339 4.889 4.550 -0.000 0.000 0.259 84 Y C 0.859 176.734 175.900 -0.042 0.000 1.179 84 Y CA -0.626 57.454 58.100 -0.033 0.000 1.230 84 Y CB -0.165 38.271 38.460 -0.040 0.000 1.146 84 Y HN 0.238 nan 8.280 nan 0.000 0.526 85 Q N 0.545 120.365 119.800 0.034 0.000 2.180 85 Q HA 0.496 4.836 4.340 -0.000 0.000 0.241 85 Q C -0.543 175.068 176.000 -0.648 0.000 0.970 85 Q CA -0.779 54.930 55.803 -0.156 0.000 0.919 85 Q CB 1.734 30.495 28.738 0.038 0.000 1.222 85 Q HN 0.140 nan 8.270 nan 0.000 0.482 86 K N -0.158 119.787 120.400 -0.758 0.000 2.395 86 K HA 0.654 4.974 4.320 -0.000 0.000 0.247 86 K C -1.042 175.062 176.600 -0.826 0.000 0.973 86 K CA -0.731 55.074 56.287 -0.803 0.000 0.828 86 K CB 1.918 34.219 32.500 -0.332 0.000 1.272 86 K HN 0.640 nan 8.250 nan 0.000 0.439 87 A N 0.766 123.267 122.820 -0.531 0.000 2.310 87 A HA 0.078 4.398 4.320 -0.000 0.000 0.260 87 A C 0.486 178.024 177.584 -0.076 0.000 1.112 87 A CA -0.082 51.878 52.037 -0.127 0.000 0.804 87 A CB 0.028 19.053 19.000 0.043 0.000 1.081 87 A HN 0.850 nan 8.150 nan 0.000 0.499 88 D N 0.297 120.699 120.400 0.004 0.000 2.133 88 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 88 D C 1.115 177.416 176.300 0.002 0.000 0.997 88 D CA 2.078 56.090 54.000 0.021 0.000 0.840 88 D CB -0.427 40.406 40.800 0.054 0.000 0.947 88 D HN 0.776 nan 8.370 nan 0.000 0.452 89 D N -0.891 119.508 120.400 -0.002 0.000 2.378 89 D HA 0.083 4.722 4.640 -0.000 0.000 0.227 89 D C 1.509 177.796 176.300 -0.021 0.000 1.012 89 D CA 0.965 54.962 54.000 -0.005 0.000 0.905 89 D CB -0.256 40.545 40.800 0.001 0.000 0.895 89 D HN 0.268 nan 8.370 nan 0.000 0.532 90 G N -0.159 108.614 108.800 -0.045 0.000 2.175 90 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.244 90 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.244 90 G C 0.191 175.047 174.900 -0.073 0.000 0.982 90 G CA -0.210 44.855 45.100 -0.059 0.000 0.641 90 G HN 0.427 nan 8.290 nan 0.000 0.527 91 R N 1.093 121.551 120.500 -0.070 0.000 2.389 91 R HA 0.392 4.732 4.340 -0.000 0.000 0.295 91 R C -2.449 173.783 176.300 -0.113 0.000 1.075 91 R CA -1.578 54.486 56.100 -0.059 0.000 1.005 91 R CB 0.559 30.848 30.300 -0.019 0.000 0.987 91 R HN 0.115 nan 8.270 nan 0.000 0.452 92 P HA -0.064 nan 4.420 nan 0.000 0.266 92 P C 0.168 177.443 177.300 -0.040 0.000 1.195 92 P CA 0.115 63.144 63.100 -0.119 0.000 0.768 92 P CB 0.347 32.013 31.700 -0.056 0.000 0.838 93 F N 4.027 123.939 119.950 -0.063 0.000 2.154 93 F HA -0.114 4.413 4.527 -0.001 0.000 0.301 93 F C -0.521 175.228 175.800 -0.086 0.000 1.087 93 F CA 1.607 59.559 58.000 -0.080 0.000 1.274 93 F CB -2.617 36.325 39.000 -0.096 0.000 1.009 93 F HN 0.439 nan 8.300 nan 0.000 0.485 94 P HA -0.198 nan 4.420 nan 0.000 0.218 94 P C 1.711 179.022 177.300 0.019 0.000 1.149 94 P CA 1.550 64.654 63.100 0.007 0.000 0.817 94 P CB -0.149 31.521 31.700 -0.051 0.000 0.785 95 Q N -0.240 119.575 119.800 0.025 0.000 2.079 95 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 95 Q C 1.889 177.910 176.000 0.034 0.000 0.974 95 Q CA 1.389 57.204 55.803 0.021 0.000 0.840 95 Q CB -0.433 28.312 28.738 0.011 0.000 0.898 95 Q HN 0.009 nan 8.270 nan 0.000 0.430 96 V N 1.145 121.096 119.914 0.061 0.000 2.287 96 V HA -0.311 3.808 4.120 -0.000 0.000 0.248 96 V C 2.306 178.422 176.094 0.037 0.000 1.053 96 V CA 1.873 64.211 62.300 0.064 0.000 1.027 96 V CB -0.532 31.367 31.823 0.127 0.000 0.646 96 V HN 0.395 nan 8.190 nan 0.000 0.447 97 I N -0.465 120.123 120.570 0.030 0.000 2.163 97 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 97 I C 2.589 178.719 176.117 0.021 0.000 1.085 97 I CA 1.789 63.097 61.300 0.012 0.000 1.347 97 I CB -0.459 37.540 38.000 -0.001 0.000 1.044 97 I HN 0.271 nan 8.210 nan 0.000 0.408 98 K N 0.706 121.119 120.400 0.022 0.000 2.026 98 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 98 K C 2.208 178.820 176.600 0.020 0.000 1.048 98 K CA 1.932 58.233 56.287 0.023 0.000 0.929 98 K CB -0.345 32.168 32.500 0.020 0.000 0.713 98 K HN 0.407 nan 8.250 nan 0.000 0.439 99 S N 1.287 116.999 115.700 0.019 0.000 2.465 99 S HA -0.124 4.346 4.470 -0.000 0.000 0.241 99 S C 1.416 176.025 174.600 0.016 0.000 1.000 99 S CA 1.103 59.313 58.200 0.017 0.000 0.964 99 S CB -0.150 63.060 63.200 0.017 0.000 0.763 99 S HN 0.238 nan 8.310 nan 0.000 0.512 100 K N 0.661 121.072 120.400 0.018 0.000 2.410 100 K HA 0.335 4.655 4.320 -0.000 0.000 0.200 100 K C 1.048 177.659 176.600 0.018 0.000 1.023 100 K CA 0.295 56.593 56.287 0.018 0.000 1.149 100 K CB 0.131 32.644 32.500 0.021 0.000 0.859 100 K HN 0.489 nan 8.250 nan 0.000 0.514 101 G N 0.967 109.777 108.800 0.017 0.000 2.143 101 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.249 101 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.249 101 G C 0.256 175.165 174.900 0.016 0.000 0.981 101 G CA -0.116 44.992 45.100 0.014 0.000 0.665 101 G HN 0.479 nan 8.290 nan 0.000 0.528 102 G N -1.226 107.588 108.800 0.024 0.000 2.434 102 G HA2 0.717 4.677 3.960 -0.000 0.000 0.330 102 G HA3 0.717 4.677 3.960 -0.000 0.000 0.330 102 G C -0.197 174.737 174.900 0.055 0.000 1.155 102 G CA -0.136 44.984 45.100 0.033 0.000 0.917 102 G HN 0.858 nan 8.290 nan 0.000 0.493 103 V N 0.518 120.486 119.914 0.090 0.000 2.539 103 V HA 0.350 4.470 4.120 -0.000 0.000 0.292 103 V C 0.192 176.448 176.094 0.271 0.000 1.045 103 V CA -0.614 61.786 62.300 0.166 0.000 0.945 103 V CB 1.629 33.554 31.823 0.171 0.000 0.993 103 V HN 0.482 nan 8.190 nan 0.000 0.464 104 V N 3.323 123.330 119.914 0.155 0.000 2.407 104 V HA 0.728 4.848 4.120 -0.000 0.000 0.278 104 V C 0.723 176.596 176.094 -0.369 0.000 1.037 104 V CA -0.055 62.224 62.300 -0.034 0.000 0.900 104 V CB 1.187 32.959 31.823 -0.085 0.000 0.983 104 V HN 1.014 nan 8.190 nan 0.000 0.459 105 G N 3.361 111.651 108.800 -0.849 0.000 2.473 105 G HA2 0.755 4.714 3.960 -0.000 0.000 0.321 105 G HA3 0.755 4.714 3.960 -0.000 0.000 0.321 105 G C -1.584 172.854 174.900 -0.770 0.000 1.200 105 G CA -0.577 43.546 45.100 -1.629 0.000 0.963 105 G HN 0.599 nan 8.290 nan 0.000 0.483 106 I N -0.088 120.104 120.570 -0.630 0.000 2.569 106 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 106 I C -0.495 175.438 176.117 -0.308 0.000 1.088 106 I CA -1.243 59.759 61.300 -0.496 0.000 1.047 106 I CB 2.127 39.666 38.000 -0.770 0.000 1.237 106 I HN 0.281 nan 8.210 nan 0.000 0.421 107 K N 6.368 126.644 120.400 -0.206 0.000 2.339 107 K HA 0.292 4.612 4.320 -0.000 0.000 0.286 107 K C 0.349 176.916 176.600 -0.055 0.000 1.050 107 K CA 0.210 56.457 56.287 -0.066 0.000 0.956 107 K CB 1.001 33.515 32.500 0.023 0.000 0.990 107 K HN 0.613 nan 8.250 nan 0.000 0.475 108 V N 0.183 120.127 119.914 0.049 0.000 3.556 108 V HA 0.097 4.217 4.120 -0.000 0.000 0.287 108 V C 0.359 176.504 176.094 0.086 0.000 1.422 108 V CA -0.003 62.391 62.300 0.156 0.000 1.038 108 V CB -0.356 31.673 31.823 0.342 0.000 0.850 108 V HN 0.735 nan 8.190 nan 0.000 0.437 109 D N 0.773 121.073 120.400 -0.166 0.000 2.360 109 D HA 0.203 4.843 4.640 -0.000 0.000 0.242 109 D C 0.273 176.338 176.300 -0.392 0.000 1.184 109 D CA -0.293 53.292 54.000 -0.692 0.000 0.930 109 D CB 0.716 40.709 40.800 -1.346 0.000 1.161 109 D HN 0.211 nan 8.370 nan 0.000 0.447 110 K N 0.502 120.645 120.400 -0.429 0.000 2.726 110 K HA 0.407 4.727 4.320 -0.000 0.000 0.209 110 K C 0.137 176.618 176.600 -0.199 0.000 1.082 110 K CA -0.254 55.910 56.287 -0.206 0.000 1.081 110 K CB 0.490 32.920 32.500 -0.115 0.000 0.830 110 K HN 0.738 nan 8.250 nan 0.000 0.470 111 G N 0.704 109.343 108.800 -0.269 0.000 2.795 111 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.664 111 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.664 111 G C -0.261 174.522 174.900 -0.195 0.000 1.381 111 G CA -0.522 44.460 45.100 -0.197 0.000 0.853 111 G HN 0.198 nan 8.290 nan 0.000 0.545 112 V N -1.827 118.009 119.914 -0.129 0.000 2.904 112 V HA 0.885 5.005 4.120 -0.000 0.000 0.305 112 V C 0.985 177.047 176.094 -0.054 0.000 1.067 112 V CA 0.080 62.327 62.300 -0.088 0.000 1.044 112 V CB 1.187 32.974 31.823 -0.060 0.000 1.050 112 V HN 2.259 nan 8.190 nan 0.000 0.475 113 V N -0.580 119.315 119.914 -0.030 0.000 2.925 113 V HA 0.734 4.853 4.120 -0.000 0.000 0.311 113 V C -2.757 173.336 176.094 -0.002 0.000 1.104 113 V CA -2.225 60.066 62.300 -0.014 0.000 0.954 113 V CB 1.821 33.640 31.823 -0.006 0.000 1.022 113 V HN 0.886 nan 8.190 nan 0.000 0.427 114 P HA 0.302 nan 4.420 nan 0.000 0.271 114 P C -0.771 176.537 177.300 0.012 0.000 1.216 114 P CA -0.067 63.037 63.100 0.007 0.000 0.776 114 P CB 1.121 32.825 31.700 0.006 0.000 0.881 115 L N 2.666 123.898 121.223 0.015 0.000 2.255 115 L HA 0.385 4.725 4.340 -0.000 0.000 0.289 115 L C 1.047 177.927 176.870 0.018 0.000 1.046 115 L CA -0.818 54.033 54.840 0.019 0.000 0.816 115 L CB 0.903 42.975 42.059 0.021 0.000 1.197 115 L HN 0.430 nan 8.230 nan 0.000 0.427 116 A N 2.615 125.444 122.820 0.017 0.000 2.483 116 A HA 0.438 4.758 4.320 -0.000 0.000 0.238 116 A C 1.290 178.884 177.584 0.017 0.000 1.070 116 A CA 0.652 52.698 52.037 0.015 0.000 0.770 116 A CB 0.074 19.083 19.000 0.014 0.000 1.008 116 A HN 1.127 nan 8.150 nan 0.000 0.497 117 G N 0.631 109.441 108.800 0.016 0.000 2.162 117 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.260 117 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.260 117 G C 0.466 175.378 174.900 0.021 0.000 0.976 117 G CA 1.358 46.468 45.100 0.017 0.000 0.655 117 G HN 2.302 nan 8.290 nan 0.000 0.533 118 T N -2.789 111.779 114.554 0.024 0.000 2.926 118 T HA 0.605 4.955 4.350 -0.000 0.000 0.289 118 T C -0.050 174.672 174.700 0.037 0.000 1.054 118 T CA -0.216 61.904 62.100 0.032 0.000 1.015 118 T CB 1.919 70.804 68.868 0.029 0.000 1.167 118 T HN 0.237 nan 8.240 nan 0.000 0.526 119 N N 0.380 119.109 118.700 0.048 0.000 3.124 119 N HA 0.367 5.106 4.740 -0.000 0.000 0.284 119 N C 1.247 176.775 175.510 0.031 0.000 1.209 119 N CA 0.802 53.880 53.050 0.048 0.000 1.149 119 N CB -1.007 37.522 38.487 0.069 0.000 1.434 119 N HN 1.206 nan 8.380 nan 0.000 0.529 120 G N 1.064 109.879 108.800 0.024 0.000 2.198 120 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 120 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 120 G C -0.139 174.771 174.900 0.016 0.000 1.025 120 G CA 0.190 45.301 45.100 0.018 0.000 0.769 120 G HN 0.586 nan 8.290 nan 0.000 0.507 121 E N -0.081 120.130 120.200 0.019 0.000 2.280 121 E HA 0.646 4.996 4.350 -0.000 0.000 0.264 121 E C 0.732 177.341 176.600 0.015 0.000 1.064 121 E CA 0.139 56.549 56.400 0.017 0.000 0.900 121 E CB 1.119 30.832 29.700 0.022 0.000 1.123 121 E HN 0.453 nan 8.360 nan 0.000 0.418 122 T N -1.947 112.614 114.554 0.013 0.000 2.838 122 T HA 0.575 4.925 4.350 -0.000 0.000 0.292 122 T C -0.254 174.458 174.700 0.019 0.000 1.113 122 T CA -0.764 61.342 62.100 0.011 0.000 1.008 122 T CB 1.982 70.850 68.868 0.000 0.000 1.259 122 T HN 0.389 nan 8.240 nan 0.000 0.520 123 T N -0.667 113.901 114.554 0.023 0.000 2.831 123 T HA 0.700 5.050 4.350 -0.000 0.000 0.287 123 T C -1.167 173.554 174.700 0.035 0.000 1.070 123 T CA -0.444 61.684 62.100 0.047 0.000 1.010 123 T CB 1.713 70.618 68.868 0.062 0.000 1.264 123 T HN 0.862 nan 8.240 nan 0.000 0.532 124 T N 2.119 116.724 114.554 0.085 0.000 2.863 124 T HA 0.565 4.914 4.350 -0.000 0.000 0.285 124 T C -0.612 174.120 174.700 0.052 0.000 1.009 124 T CA -0.716 61.369 62.100 -0.025 0.000 0.989 124 T CB 1.518 70.287 68.868 -0.165 0.000 1.004 124 T HN 0.721 nan 8.240 nan 0.000 0.455 125 Q N 0.805 120.534 119.800 -0.119 0.000 2.240 125 Q HA 0.752 5.092 4.340 -0.000 0.000 0.260 125 Q C 0.449 176.341 176.000 -0.180 0.000 1.018 125 Q CA -0.971 54.824 55.803 -0.013 0.000 0.898 125 Q CB 1.456 30.187 28.738 -0.011 0.000 1.301 125 Q HN 0.859 nan 8.270 nan 0.000 0.469 126 G N -0.177 108.682 108.800 0.098 0.000 2.321 126 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.174 126 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.174 126 G C 0.342 175.497 174.900 0.425 0.000 1.008 126 G CA 0.033 45.211 45.100 0.131 0.000 0.739 126 G HN 0.495 nan 8.290 nan 0.000 0.502 127 L N 0.593 122.072 121.223 0.427 0.000 2.240 127 L HA 0.178 4.518 4.340 -0.000 0.000 0.211 127 L C 0.571 177.545 176.870 0.174 0.000 1.106 127 L CA 0.305 55.318 54.840 0.288 0.000 0.793 127 L CB -0.278 41.893 42.059 0.187 0.000 0.927 127 L HN 0.064 nan 8.230 nan 0.000 0.446 128 D N 1.249 121.733 120.400 0.140 0.000 2.472 128 D HA 0.178 4.818 4.640 -0.000 0.000 0.248 128 D C 1.270 177.618 176.300 0.080 0.000 1.174 128 D CA 1.183 55.236 54.000 0.090 0.000 0.883 128 D CB 0.764 41.604 40.800 0.067 0.000 1.149 128 D HN 0.300 nan 8.370 nan 0.000 0.488 129 G N 2.082 110.918 108.800 0.061 0.000 2.166 129 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.260 129 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.260 129 G C 1.055 175.991 174.900 0.060 0.000 0.986 129 G CA 0.598 45.725 45.100 0.044 0.000 0.683 129 G HN 0.518 nan 8.290 nan 0.000 0.527 130 L N 1.214 122.497 121.223 0.101 0.000 2.079 130 L HA 0.055 4.395 4.340 -0.000 0.000 0.210 130 L C 2.726 179.655 176.870 0.099 0.000 1.081 130 L CA 3.138 58.062 54.840 0.141 0.000 0.752 130 L CB -0.834 41.344 42.059 0.199 0.000 0.896 130 L HN 0.389 nan 8.230 nan 0.000 0.433 131 S N -0.955 114.784 115.700 0.064 0.000 2.368 131 S HA -0.203 4.267 4.470 -0.000 0.000 0.225 131 S C 1.842 176.456 174.600 0.023 0.000 1.030 131 S CA 1.502 59.727 58.200 0.042 0.000 0.999 131 S CB -0.212 63.005 63.200 0.028 0.000 0.844 131 S HN 0.602 nan 8.310 nan 0.000 0.459 132 E N 0.960 121.166 120.200 0.008 0.000 2.106 132 E HA -0.002 4.348 4.350 -0.000 0.000 0.192 132 E C 2.347 178.910 176.600 -0.062 0.000 0.984 132 E CA 0.933 57.321 56.400 -0.020 0.000 0.806 132 E CB -0.174 29.512 29.700 -0.023 0.000 0.750 132 E HN 0.473 nan 8.360 nan 0.000 0.458 133 R N -0.308 120.152 120.500 -0.068 0.000 2.081 133 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 133 R C 2.373 178.560 176.300 -0.188 0.000 1.131 133 R CA 1.387 57.360 56.100 -0.213 0.000 0.960 133 R CB -0.658 29.593 30.300 -0.083 0.000 0.856 133 R HN 0.246 nan 8.270 nan 0.000 0.436 134 C N 0.216 119.552 119.300 0.059 0.000 2.429 134 C HA -0.067 4.392 4.460 -0.000 0.000 0.277 134 C C 2.963 178.007 174.990 0.089 0.000 1.262 134 C CA 0.798 59.912 59.018 0.160 0.000 1.733 134 C CB -0.956 26.864 27.740 0.133 0.000 2.010 134 C HN 0.604 nan 8.230 nan 0.000 0.483 135 A N -0.106 122.731 122.820 0.029 0.000 1.908 135 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 135 A C 2.061 179.650 177.584 0.009 0.000 1.181 135 A CA 2.256 54.305 52.037 0.019 0.000 0.627 135 A CB -0.657 18.345 19.000 0.003 0.000 0.818 135 A HN 0.609 nan 8.150 nan 0.000 0.445 136 Q N -1.370 118.399 119.800 -0.051 0.000 2.079 136 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 136 Q C 1.716 177.729 176.000 0.021 0.000 0.974 136 Q CA 1.856 57.621 55.803 -0.063 0.000 0.840 136 Q CB -0.532 28.104 28.738 -0.170 0.000 0.898 136 Q HN 0.678 nan 8.270 nan 0.000 0.430 137 Y N 0.287 120.620 120.300 0.055 0.000 2.224 137 Y HA -0.106 4.444 4.550 0.000 0.000 0.289 137 Y C 2.175 178.068 175.900 -0.012 0.000 1.146 137 Y CA 1.426 59.534 58.100 0.012 0.000 1.182 137 Y CB -0.537 37.920 38.460 -0.004 0.000 0.983 137 Y HN 0.120 nan 8.280 nan 0.000 0.524 138 K N 1.074 121.573 120.400 0.164 0.000 2.026 138 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 138 K C 2.129 178.770 176.600 0.067 0.000 1.048 138 K CA 1.751 58.094 56.287 0.092 0.000 0.929 138 K CB -0.276 32.268 32.500 0.074 0.000 0.713 138 K HN 0.168 nan 8.250 nan 0.000 0.439 139 K N 0.014 120.453 120.400 0.065 0.000 2.147 139 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 139 K C 0.203 176.837 176.600 0.057 0.000 1.049 139 K CA 1.775 58.093 56.287 0.051 0.000 0.936 139 K CB -0.023 32.504 32.500 0.044 0.000 0.722 139 K HN 0.176 nan 8.250 nan 0.000 0.446 140 D N -0.773 119.674 120.400 0.079 0.000 2.370 140 D HA 0.115 4.755 4.640 -0.000 0.000 0.230 140 D C 0.705 176.996 176.300 -0.015 0.000 1.143 140 D CA 0.740 54.775 54.000 0.060 0.000 0.834 140 D CB 0.736 41.616 40.800 0.133 0.000 0.944 140 D HN 0.514 nan 8.370 nan 0.000 0.504 141 G N 0.006 108.806 108.800 -0.001 0.000 2.195 141 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.224 141 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.224 141 G C 0.515 175.393 174.900 -0.037 0.000 0.990 141 G CA -0.054 45.032 45.100 -0.023 0.000 0.639 141 G HN 0.595 nan 8.290 nan 0.000 0.514 142 A N 0.015 122.809 122.820 -0.043 0.000 2.327 142 A HA 0.684 5.004 4.320 -0.000 0.000 0.283 142 A C 0.649 178.229 177.584 -0.006 0.000 1.127 142 A CA 0.462 52.449 52.037 -0.085 0.000 0.810 142 A CB 0.656 19.561 19.000 -0.158 0.000 1.066 142 A HN 0.100 nan 8.150 nan 0.000 0.492 143 D N -0.209 120.206 120.400 0.024 0.000 2.502 143 D HA 0.208 4.848 4.640 -0.000 0.000 0.232 143 D C -0.452 175.983 176.300 0.225 0.000 1.137 143 D CA 0.801 54.876 54.000 0.126 0.000 0.827 143 D CB 0.494 41.389 40.800 0.159 0.000 1.141 143 D HN 0.526 nan 8.370 nan 0.000 0.517 144 F N 0.184 120.134 119.950 -0.000 0.000 2.643 144 F HA 0.815 5.341 4.527 -0.000 0.000 0.314 144 F C -1.389 174.425 175.800 0.024 0.000 1.096 144 F CA -1.570 56.435 58.000 0.008 0.000 0.953 144 F CB 1.191 40.189 39.000 -0.005 0.000 1.345 144 F HN -0.182 nan 8.300 nan 0.000 0.468 145 A N 1.591 124.528 122.820 0.195 0.000 2.485 145 A HA 0.802 5.121 4.320 -0.000 0.000 0.292 145 A C -1.620 176.139 177.584 0.292 0.000 1.147 145 A CA -1.034 51.082 52.037 0.132 0.000 0.750 145 A CB 2.016 21.173 19.000 0.262 0.000 1.331 145 A HN 0.950 nan 8.150 nan 0.000 0.419 146 K N 0.619 121.140 120.400 0.202 0.000 2.378 146 K HA 0.481 4.801 4.320 -0.000 0.000 0.252 146 K C -2.044 174.622 176.600 0.109 0.000 0.931 146 K CA -0.438 55.956 56.287 0.179 0.000 0.794 146 K CB 1.652 34.206 32.500 0.090 0.000 1.181 146 K HN 0.745 nan 8.250 nan 0.000 0.425 147 W N 6.136 127.275 121.300 -0.269 0.000 3.036 147 W HA 0.323 4.982 4.660 -0.001 0.000 0.337 147 W C -1.848 174.488 176.519 -0.305 0.000 1.055 147 W CA -0.606 56.434 57.345 -0.508 0.000 1.248 147 W CB 1.235 29.824 29.460 -1.451 0.000 1.335 147 W HN 0.693 nan 8.180 nan 0.000 0.446 148 R N 5.159 125.541 120.500 -0.197 0.000 2.255 148 R HA 0.616 4.956 4.340 -0.000 0.000 0.326 148 R C -1.108 175.142 176.300 -0.083 0.000 0.986 148 R CA 0.041 56.095 56.100 -0.077 0.000 0.847 148 R CB 0.846 31.097 30.300 -0.081 0.000 1.111 148 R HN 0.425 nan 8.270 nan 0.000 0.452 149 C N 4.028 123.359 119.300 0.051 0.000 2.376 149 C HA 0.612 5.072 4.460 -0.000 0.000 0.335 149 C C -0.538 174.465 174.990 0.022 0.000 1.229 149 C CA -0.554 58.500 59.018 0.060 0.000 1.867 149 C CB 1.524 29.337 27.740 0.121 0.000 2.319 149 C HN 0.566 nan 8.230 nan 0.000 0.515 150 V N 4.648 124.568 119.914 0.010 0.000 2.531 150 V HA 0.569 4.689 4.120 -0.000 0.000 0.301 150 V C -0.406 175.694 176.094 0.009 0.000 1.034 150 V CA -0.309 61.995 62.300 0.007 0.000 0.865 150 V CB 1.414 33.235 31.823 -0.003 0.000 0.995 150 V HN 0.691 nan 8.190 nan 0.000 0.424 151 L N 3.876 125.104 121.223 0.007 0.000 2.341 151 L HA 0.716 5.056 4.340 -0.000 0.000 0.267 151 L C -0.435 176.432 176.870 -0.005 0.000 1.009 151 L CA -0.712 54.129 54.840 0.002 0.000 0.819 151 L CB 2.422 44.480 42.059 -0.003 0.000 1.323 151 L HN 0.550 nan 8.230 nan 0.000 0.425 152 K N 1.862 122.256 120.400 -0.009 0.000 2.371 152 K HA 0.593 4.913 4.320 -0.000 0.000 0.251 152 K C -1.333 175.239 176.600 -0.046 0.000 0.934 152 K CA -0.591 55.685 56.287 -0.019 0.000 0.798 152 K CB 1.946 34.446 32.500 -0.001 0.000 1.204 152 K HN 0.492 nan 8.250 nan 0.000 0.427 153 I N 3.388 123.897 120.570 -0.102 0.000 2.325 153 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 153 I C 0.567 176.627 176.117 -0.096 0.000 1.019 153 I CA -0.074 61.124 61.300 -0.170 0.000 1.302 153 I CB 1.370 39.080 38.000 -0.484 0.000 1.401 153 I HN 0.822 nan 8.210 nan 0.000 0.485 154 G N 4.268 113.032 108.800 -0.059 0.000 2.815 154 G HA2 0.235 4.194 3.960 -0.000 0.000 0.305 154 G HA3 0.235 4.194 3.960 -0.000 0.000 0.305 154 G C 0.357 175.215 174.900 -0.071 0.000 1.277 154 G CA -0.285 44.787 45.100 -0.046 0.000 0.795 154 G HN 0.617 nan 8.290 nan 0.000 0.528 155 E N -0.840 119.265 120.200 -0.159 0.000 2.077 155 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 155 E C 0.481 176.946 176.600 -0.226 0.000 0.989 155 E CA 1.453 57.683 56.400 -0.284 0.000 0.800 155 E CB -0.159 29.217 29.700 -0.540 0.000 0.746 155 E HN 0.402 nan 8.360 nan 0.000 0.452 156 H N 0.442 119.520 119.070 0.013 0.000 2.649 156 H HA 0.288 4.844 4.556 -0.000 0.000 0.258 156 H C -0.230 175.106 175.328 0.013 0.000 1.165 156 H CA 0.458 56.515 56.048 0.014 0.000 1.006 156 H CB 0.625 30.395 29.762 0.013 0.000 1.743 156 H HN 0.223 nan 8.280 nan 0.000 0.609 157 T N -2.068 112.533 114.554 0.078 0.000 2.903 157 T HA 0.501 4.851 4.350 -0.000 0.000 0.299 157 T C -3.235 171.476 174.700 0.018 0.000 1.093 157 T CA -2.409 59.718 62.100 0.046 0.000 1.002 157 T CB 3.112 71.996 68.868 0.026 0.000 1.127 157 T HN -0.246 nan 8.240 nan 0.000 0.488 158 P HA 0.271 nan 4.420 nan 0.000 0.276 158 P C 0.059 177.380 177.300 0.036 0.000 1.230 158 P CA -0.284 62.828 63.100 0.019 0.000 0.776 158 P CB 0.565 32.268 31.700 0.005 0.000 0.888 159 S N 2.060 117.783 115.700 0.038 0.000 2.645 159 S HA 0.442 4.912 4.470 -0.000 0.000 0.266 159 S C 1.492 176.109 174.600 0.028 0.000 1.258 159 S CA -0.024 58.200 58.200 0.041 0.000 0.990 159 S CB 0.639 63.864 63.200 0.040 0.000 0.967 159 S HN 0.424 nan 8.310 nan 0.000 0.556 160 A N 0.669 123.505 122.820 0.026 0.000 1.908 160 A HA -0.063 4.256 4.320 -0.000 0.000 0.218 160 A C 2.055 179.649 177.584 0.016 0.000 1.181 160 A CA 1.731 53.779 52.037 0.019 0.000 0.627 160 A CB -1.122 17.888 19.000 0.018 0.000 0.818 160 A HN 0.959 nan 8.150 nan 0.000 0.445 161 L N -0.276 120.958 121.223 0.018 0.000 2.017 161 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 161 L C 2.665 179.546 176.870 0.018 0.000 1.073 161 L CA 2.317 57.167 54.840 0.018 0.000 0.745 161 L CB -0.873 41.197 42.059 0.019 0.000 0.894 161 L HN 0.337 nan 8.230 nan 0.000 0.432 162 A N -0.114 122.718 122.820 0.020 0.000 1.883 162 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 162 A C 2.288 179.880 177.584 0.013 0.000 1.186 162 A CA 2.269 54.317 52.037 0.019 0.000 0.624 162 A CB -0.964 18.047 19.000 0.019 0.000 0.822 162 A HN 0.536 nan 8.150 nan 0.000 0.444 163 I N -0.979 119.597 120.570 0.009 0.000 2.179 163 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 163 I C 2.777 178.892 176.117 -0.004 0.000 1.088 163 I CA 1.676 62.975 61.300 -0.001 0.000 1.357 163 I CB -0.323 37.675 38.000 -0.005 0.000 1.051 163 I HN 0.403 nan 8.210 nan 0.000 0.409 164 M N 0.853 120.454 119.600 0.003 0.000 2.099 164 M HA -0.222 4.257 4.480 -0.000 0.000 0.262 164 M C 2.219 178.522 176.300 0.006 0.000 1.067 164 M CA 2.083 57.385 55.300 0.004 0.000 1.124 164 M CB -0.671 31.936 32.600 0.011 0.000 1.353 164 M HN 0.166 nan 8.290 nan 0.000 0.410 165 E N 0.775 120.983 120.200 0.013 0.000 2.047 165 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 165 E C 1.629 178.240 176.600 0.019 0.000 0.987 165 E CA 1.873 58.285 56.400 0.021 0.000 0.799 165 E CB -0.545 29.173 29.700 0.029 0.000 0.752 165 E HN 0.551 nan 8.360 nan 0.000 0.449 166 N N 0.093 118.805 118.700 0.020 0.000 2.188 166 N HA -0.115 4.624 4.740 -0.000 0.000 0.184 166 N C 1.637 177.138 175.510 -0.015 0.000 1.018 166 N CA 1.321 54.388 53.050 0.028 0.000 0.858 166 N CB -0.203 38.302 38.487 0.030 0.000 0.989 166 N HN 0.328 nan 8.380 nan 0.000 0.426 167 A N 1.197 123.993 122.820 -0.039 0.000 1.930 167 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 167 A C 2.116 179.626 177.584 -0.122 0.000 1.175 167 A CA 1.455 53.441 52.037 -0.084 0.000 0.627 167 A CB -0.629 18.330 19.000 -0.068 0.000 0.815 167 A HN 0.295 nan 8.150 nan 0.000 0.443 168 N N -0.421 118.228 118.700 -0.084 0.000 2.106 168 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 168 N C 1.559 176.942 175.510 -0.212 0.000 1.029 168 N CA 1.513 54.491 53.050 -0.119 0.000 0.848 168 N CB -0.279 38.206 38.487 -0.003 0.000 1.007 168 N HN 0.126 nan 8.380 nan 0.000 0.423 169 V N 0.479 120.323 119.914 -0.117 0.000 2.407 169 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 169 V C 2.031 177.923 176.094 -0.336 0.000 1.055 169 V CA 1.308 63.526 62.300 -0.136 0.000 1.049 169 V CB -0.378 31.485 31.823 0.067 0.000 0.662 169 V HN 0.359 nan 8.190 nan 0.000 0.455 170 L N -0.066 120.989 121.223 -0.280 0.000 2.083 170 L HA -0.122 4.217 4.340 -0.000 0.000 0.209 170 L C 2.714 179.413 176.870 -0.284 0.000 1.083 170 L CA 1.586 56.238 54.840 -0.313 0.000 0.752 170 L CB -0.750 41.208 42.059 -0.169 0.000 0.899 170 L HN 0.429 nan 8.230 nan 0.000 0.433 171 A N -0.415 122.177 122.820 -0.380 0.000 1.898 171 A HA -0.153 4.166 4.320 -0.000 0.000 0.216 171 A C 2.373 179.652 177.584 -0.508 0.000 1.181 171 A CA 1.081 52.819 52.037 -0.499 0.000 0.620 171 A CB -0.325 18.191 19.000 -0.807 0.000 0.819 171 A HN 0.219 nan 8.150 nan 0.000 0.442 172 R N -1.348 118.850 120.500 -0.504 0.000 2.081 172 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 172 R C 2.095 178.244 176.300 -0.251 0.000 1.131 172 R CA 1.759 57.692 56.100 -0.278 0.000 0.960 172 R CB -1.120 29.072 30.300 -0.181 0.000 0.856 172 R HN 0.792 nan 8.270 nan 0.000 0.436 173 Y N 1.072 121.052 120.300 -0.533 0.000 2.181 173 Y HA -0.160 4.390 4.550 -0.001 0.000 0.288 173 Y C 2.158 177.870 175.900 -0.313 0.000 1.146 173 Y CA 1.391 59.138 58.100 -0.588 0.000 1.164 173 Y CB -0.510 37.204 38.460 -1.243 0.000 0.982 173 Y HN 0.028 nan 8.280 nan 0.000 0.515 174 A N -0.399 121.997 122.820 -0.707 0.000 1.898 174 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 174 A C 2.529 179.911 177.584 -0.337 0.000 1.181 174 A CA 1.861 53.517 52.037 -0.635 0.000 0.620 174 A CB -1.466 17.319 19.000 -0.358 0.000 0.819 174 A HN 0.558 nan 8.150 nan 0.000 0.442 175 S N -0.286 115.283 115.700 -0.218 0.000 2.356 175 S HA -0.138 4.331 4.470 -0.000 0.000 0.223 175 S C 1.916 176.468 174.600 -0.081 0.000 1.032 175 S CA 1.554 59.702 58.200 -0.088 0.000 1.005 175 S CB -0.524 62.668 63.200 -0.013 0.000 0.867 175 S HN 0.486 nan 8.310 nan 0.000 0.449 176 I N 0.833 121.340 120.570 -0.105 0.000 2.226 176 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 176 I C 2.592 178.672 176.117 -0.062 0.000 1.100 176 I CA 0.847 62.114 61.300 -0.056 0.000 1.374 176 I CB -0.602 37.383 38.000 -0.026 0.000 1.057 176 I HN 0.420 nan 8.210 nan 0.000 0.413 177 C N 0.493 119.705 119.300 -0.145 0.000 2.413 177 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 177 C C 2.856 177.811 174.990 -0.059 0.000 1.236 177 C CA 0.973 59.922 59.018 -0.116 0.000 1.735 177 C CB -1.094 26.483 27.740 -0.272 0.000 2.031 177 C HN 0.519 nan 8.230 nan 0.000 0.474 178 Q N -0.254 119.504 119.800 -0.070 0.000 2.226 178 Q HA -0.181 4.158 4.340 -0.000 0.000 0.204 178 Q C 2.179 178.179 176.000 -0.000 0.000 0.975 178 Q CA 0.953 56.749 55.803 -0.011 0.000 0.866 178 Q CB -0.238 28.509 28.738 0.014 0.000 0.915 178 Q HN 0.679 nan 8.270 nan 0.000 0.440 179 Q N 0.109 119.905 119.800 -0.007 0.000 2.369 179 Q HA -0.006 4.333 4.340 -0.000 0.000 0.206 179 Q C 0.671 176.675 176.000 0.007 0.000 0.963 179 Q CA 0.719 56.522 55.803 0.001 0.000 0.894 179 Q CB 0.218 28.958 28.738 0.003 0.000 0.965 179 Q HN 0.414 nan 8.270 nan 0.000 0.475 180 N N -0.692 118.015 118.700 0.012 0.000 2.275 180 N HA 0.117 4.857 4.740 -0.000 0.000 0.236 180 N C 0.361 175.891 175.510 0.033 0.000 1.154 180 N CA 0.570 53.634 53.050 0.024 0.000 0.866 180 N CB 1.456 39.964 38.487 0.035 0.000 1.093 180 N HN 0.238 nan 8.380 nan 0.000 0.515 181 G N 1.163 109.981 108.800 0.029 0.000 2.153 181 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.252 181 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.252 181 G C -0.086 174.848 174.900 0.057 0.000 0.994 181 G CA -0.088 45.036 45.100 0.040 0.000 0.698 181 G HN 0.257 nan 8.290 nan 0.000 0.521 182 I N 1.011 121.613 120.570 0.053 0.000 2.339 182 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 182 I C 0.771 176.924 176.117 0.060 0.000 0.994 182 I CA -1.166 60.176 61.300 0.071 0.000 1.191 182 I CB 1.542 39.585 38.000 0.071 0.000 1.343 182 I HN -0.141 nan 8.210 nan 0.000 0.458 183 V N 9.664 129.643 119.914 0.108 0.000 2.439 183 V HA 0.162 4.282 4.120 -0.000 0.000 0.271 183 V C -1.857 174.293 176.094 0.094 0.000 1.040 183 V CA -1.061 61.289 62.300 0.084 0.000 1.002 183 V CB 0.865 32.737 31.823 0.081 0.000 1.000 183 V HN 0.567 nan 8.190 nan 0.000 0.477 184 P HA 0.362 nan 4.420 nan 0.000 0.292 184 P C -0.631 176.722 177.300 0.089 0.000 1.287 184 P CA -0.327 62.742 63.100 -0.052 0.000 0.800 184 P CB 1.278 32.694 31.700 -0.472 0.000 0.945 185 I N 3.849 124.578 120.570 0.265 0.000 2.297 185 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 185 I C 0.389 176.650 176.117 0.240 0.000 1.033 185 I CA -0.938 60.472 61.300 0.184 0.000 1.253 185 I CB 1.370 39.486 38.000 0.194 0.000 1.396 185 I HN 0.027 nan 8.210 nan 0.000 0.476 186 V N 6.817 126.803 119.914 0.120 0.000 2.415 186 V HA 0.076 4.196 4.120 -0.000 0.000 0.267 186 V C 0.476 176.590 176.094 0.033 0.000 1.042 186 V CA -0.115 62.236 62.300 0.085 0.000 1.000 186 V CB 0.655 32.442 31.823 -0.060 0.000 1.015 186 V HN 0.711 nan 8.190 nan 0.000 0.478 187 E N 8.194 128.432 120.200 0.063 0.000 2.256 187 E HA 0.348 4.698 4.350 -0.000 0.000 0.243 187 E C -2.581 174.043 176.600 0.040 0.000 0.925 187 E CA -1.873 54.555 56.400 0.046 0.000 0.748 187 E CB 1.704 31.445 29.700 0.069 0.000 1.206 187 E HN 0.470 nan 8.360 nan 0.000 0.428 188 P HA 0.186 nan 4.420 nan 0.000 0.212 188 P C -0.887 176.421 177.300 0.013 0.000 1.860 188 P CA -0.365 62.737 63.100 0.004 0.000 1.135 188 P CB 0.239 31.919 31.700 -0.033 0.000 1.801 189 E N 3.625 123.841 120.200 0.026 0.000 2.257 189 E HA 0.201 4.551 4.350 -0.000 0.000 0.278 189 E C -0.626 175.987 176.600 0.022 0.000 1.049 189 E CA -0.503 55.916 56.400 0.032 0.000 0.876 189 E CB 0.352 30.076 29.700 0.040 0.000 1.035 189 E HN 0.363 nan 8.360 nan 0.000 0.419 190 I N 6.509 127.091 120.570 0.020 0.000 2.297 190 I HA 0.138 4.307 4.170 -0.000 0.000 0.291 190 I C 0.167 176.290 176.117 0.010 0.000 1.033 190 I CA -0.622 60.680 61.300 0.004 0.000 1.253 190 I CB 0.711 38.706 38.000 -0.009 0.000 1.396 190 I HN 0.490 nan 8.210 nan 0.000 0.476 191 L N 8.693 129.922 121.223 0.011 0.000 2.506 191 L HA 0.088 4.428 4.340 -0.000 0.000 0.281 191 L C -1.042 175.845 176.870 0.028 0.000 1.228 191 L CA -0.898 53.958 54.840 0.026 0.000 0.850 191 L CB 0.197 42.277 42.059 0.036 0.000 1.110 191 L HN 0.473 nan 8.230 nan 0.000 0.496 192 P HA 0.029 nan 4.420 nan 0.000 0.249 192 P C -0.360 176.912 177.300 -0.047 0.000 1.229 192 P CA -0.063 62.974 63.100 -0.106 0.000 0.788 192 P CB 0.084 31.511 31.700 -0.455 0.000 1.072 193 D N 0.798 121.252 120.400 0.090 0.000 2.455 193 D HA 0.394 5.034 4.640 -0.000 0.000 0.241 193 D C 1.234 177.656 176.300 0.204 0.000 1.138 193 D CA 1.551 55.641 54.000 0.150 0.000 0.877 193 D CB 0.066 40.941 40.800 0.126 0.000 1.187 193 D HN 0.231 nan 8.370 nan 0.000 0.451 194 G N 1.612 110.494 108.800 0.137 0.000 2.408 194 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.682 194 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.682 194 G C -0.427 174.475 174.900 0.004 0.000 1.303 194 G CA -0.240 44.947 45.100 0.145 0.000 0.966 194 G HN 0.554 nan 8.290 nan 0.000 0.560 195 D N -0.619 119.798 120.400 0.028 0.000 2.368 195 D HA 0.030 4.670 4.640 -0.000 0.000 0.218 195 D C 0.913 177.175 176.300 -0.063 0.000 1.112 195 D CA 0.225 54.200 54.000 -0.041 0.000 0.834 195 D CB -0.548 40.256 40.800 0.006 0.000 0.953 195 D HN 0.832 nan 8.370 nan 0.000 0.505 196 H N 0.858 119.938 119.070 0.016 0.000 2.852 196 H HA 0.188 4.744 4.556 -0.000 0.000 0.362 196 H C -0.061 175.284 175.328 0.028 0.000 1.122 196 H CA -0.019 56.038 56.048 0.015 0.000 1.419 196 H CB 0.462 30.226 29.762 0.004 0.000 1.401 196 H HN 0.030 nan 8.280 nan 0.000 0.609 197 D N 1.475 121.933 120.400 0.096 0.000 2.506 197 D HA 0.017 4.656 4.640 -0.000 0.000 0.272 197 D C 1.434 177.735 176.300 0.002 0.000 1.214 197 D CA -0.870 53.178 54.000 0.081 0.000 1.067 197 D CB 0.734 41.638 40.800 0.173 0.000 1.117 197 D HN 0.423 nan 8.370 nan 0.000 0.578 198 L N -0.200 120.883 121.223 -0.234 0.000 2.017 198 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 198 L C 1.992 178.806 176.870 -0.093 0.000 1.073 198 L CA 1.909 56.523 54.840 -0.377 0.000 0.745 198 L CB -0.723 40.759 42.059 -0.961 0.000 0.894 198 L HN 0.402 nan 8.230 nan 0.000 0.432 199 K N -0.853 119.529 120.400 -0.029 0.000 2.063 199 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 199 K C 2.292 178.942 176.600 0.083 0.000 1.048 199 K CA 1.749 58.056 56.287 0.033 0.000 0.928 199 K CB -0.279 32.232 32.500 0.018 0.000 0.713 199 K HN 0.287 nan 8.250 nan 0.000 0.442 200 R N 0.837 121.387 120.500 0.083 0.000 2.075 200 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 200 R C 2.502 178.876 176.300 0.123 0.000 1.126 200 R CA 1.583 57.745 56.100 0.104 0.000 0.963 200 R CB -0.567 29.795 30.300 0.103 0.000 0.858 200 R HN 0.317 nan 8.270 nan 0.000 0.435 201 C N 0.540 119.915 119.300 0.126 0.000 2.429 201 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 201 C C 2.728 177.764 174.990 0.076 0.000 1.262 201 C CA 1.259 60.326 59.018 0.081 0.000 1.733 201 C CB -0.830 26.979 27.740 0.115 0.000 2.010 201 C HN 0.642 nan 8.230 nan 0.000 0.483 202 Q N -1.434 118.423 119.800 0.094 0.000 2.084 202 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 202 Q C 2.077 178.151 176.000 0.123 0.000 0.978 202 Q CA 2.199 58.065 55.803 0.104 0.000 0.844 202 Q CB -0.482 28.336 28.738 0.133 0.000 0.898 202 Q HN 0.875 nan 8.270 nan 0.000 0.426 203 Y N 0.201 120.520 120.300 0.031 0.000 2.145 203 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 203 Y C 2.013 177.922 175.900 0.015 0.000 1.145 203 Y CA 1.714 59.830 58.100 0.027 0.000 1.148 203 Y CB -0.290 38.183 38.460 0.022 0.000 0.981 203 Y HN -0.062 nan 8.280 nan 0.000 0.507 204 V N -0.564 119.416 119.914 0.110 0.000 2.343 204 V HA -0.315 3.804 4.120 -0.000 0.000 0.247 204 V C 2.241 178.303 176.094 -0.053 0.000 1.051 204 V CA 2.382 64.682 62.300 0.000 0.000 1.036 204 V CB -1.145 30.689 31.823 0.018 0.000 0.654 204 V HN 0.477 nan 8.190 nan 0.000 0.451 205 T N -0.497 114.046 114.554 -0.018 0.000 2.746 205 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 205 T C 1.825 176.508 174.700 -0.028 0.000 1.039 205 T CA 1.649 63.743 62.100 -0.010 0.000 1.142 205 T CB -0.207 68.674 68.868 0.022 0.000 0.866 205 T HN 0.582 nan 8.240 nan 0.000 0.444 206 E N 0.562 120.730 120.200 -0.053 0.000 2.051 206 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 206 E C 2.412 178.951 176.600 -0.101 0.000 0.991 206 E CA 0.793 57.154 56.400 -0.065 0.000 0.799 206 E CB 0.057 29.709 29.700 -0.080 0.000 0.748 206 E HN 0.211 nan 8.360 nan 0.000 0.449 207 K N 0.429 120.713 120.400 -0.192 0.000 2.057 207 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 207 K C 2.212 178.762 176.600 -0.084 0.000 1.050 207 K CA 0.647 56.830 56.287 -0.174 0.000 0.935 207 K CB -0.575 31.768 32.500 -0.261 0.000 0.715 207 K HN 0.064 nan 8.250 nan 0.000 0.439 208 V N 1.982 121.856 119.914 -0.067 0.000 2.307 208 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 208 V C 2.446 178.524 176.094 -0.028 0.000 1.045 208 V CA 1.418 63.694 62.300 -0.041 0.000 1.024 208 V CB -0.419 31.384 31.823 -0.033 0.000 0.651 208 V HN 0.189 nan 8.190 nan 0.000 0.449 209 L N -0.069 121.153 121.223 -0.002 0.000 2.131 209 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 209 L C 2.695 179.637 176.870 0.121 0.000 1.092 209 L CA 1.360 56.236 54.840 0.060 0.000 0.759 209 L CB -0.790 41.330 42.059 0.101 0.000 0.903 209 L HN 0.378 nan 8.230 nan 0.000 0.435 210 A N 0.187 123.044 122.820 0.062 0.000 1.902 210 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 210 A C 2.537 180.152 177.584 0.053 0.000 1.181 210 A CA 1.711 53.789 52.037 0.069 0.000 0.623 210 A CB -0.564 18.446 19.000 0.015 0.000 0.818 210 A HN 0.394 nan 8.150 nan 0.000 0.443 211 A N -0.672 122.152 122.820 0.007 0.000 1.898 211 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 211 A C 2.221 179.779 177.584 -0.042 0.000 1.181 211 A CA 1.582 53.612 52.037 -0.011 0.000 0.620 211 A CB -0.884 18.103 19.000 -0.023 0.000 0.819 211 A HN 0.345 nan 8.150 nan 0.000 0.442 212 V N -1.332 118.526 119.914 -0.093 0.000 2.287 212 V HA -0.296 3.823 4.120 -0.000 0.000 0.248 212 V C 2.375 178.277 176.094 -0.321 0.000 1.053 212 V CA 2.124 64.282 62.300 -0.237 0.000 1.027 212 V CB -0.991 30.620 31.823 -0.353 0.000 0.646 212 V HN 0.676 nan 8.190 nan 0.000 0.447 213 Y N 0.057 120.337 120.300 -0.034 0.000 2.373 213 Y HA -0.112 4.438 4.550 -0.000 0.000 0.293 213 Y C 2.362 178.256 175.900 -0.010 0.000 1.129 213 Y CA 1.470 59.554 58.100 -0.026 0.000 1.226 213 Y CB -0.314 38.131 38.460 -0.025 0.000 1.000 213 Y HN 0.166 nan 8.280 nan 0.000 0.549 214 K N 0.883 121.338 120.400 0.092 0.000 2.057 214 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 214 K C 2.137 178.761 176.600 0.040 0.000 1.050 214 K CA 1.391 57.716 56.287 0.064 0.000 0.935 214 K CB -0.614 31.912 32.500 0.044 0.000 0.715 214 K HN 0.139 nan 8.250 nan 0.000 0.439 215 A N 0.760 123.586 122.820 0.011 0.000 1.930 215 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 215 A C 2.231 179.843 177.584 0.047 0.000 1.175 215 A CA 1.454 53.512 52.037 0.035 0.000 0.627 215 A CB -0.654 18.323 19.000 -0.039 0.000 0.815 215 A HN 0.317 nan 8.150 nan 0.000 0.443 216 L N -0.670 120.530 121.223 -0.037 0.000 2.083 216 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 216 L C 2.921 179.818 176.870 0.045 0.000 1.083 216 L CA 1.499 56.321 54.840 -0.030 0.000 0.752 216 L CB -0.430 41.590 42.059 -0.065 0.000 0.899 216 L HN 0.530 nan 8.230 nan 0.000 0.433 217 S N -0.174 115.562 115.700 0.061 0.000 2.355 217 S HA -0.189 4.281 4.470 -0.000 0.000 0.222 217 S C 1.589 176.177 174.600 -0.020 0.000 1.031 217 S CA 1.503 59.739 58.200 0.060 0.000 0.993 217 S CB -0.159 63.084 63.200 0.073 0.000 0.859 217 S HN 0.383 nan 8.310 nan 0.000 0.453 218 D N 0.566 120.943 120.400 -0.039 0.000 2.182 218 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 218 D C 1.301 177.308 176.300 -0.489 0.000 0.986 218 D CA 1.106 54.998 54.000 -0.178 0.000 0.847 218 D CB -0.425 40.318 40.800 -0.095 0.000 0.942 218 D HN 0.619 nan 8.370 nan 0.000 0.467 219 H N -0.155 118.710 119.070 -0.342 0.000 2.524 219 H HA 0.047 4.603 4.556 -0.001 0.000 0.280 219 H C -0.012 175.138 175.328 -0.297 0.000 1.018 219 H CA 0.141 55.976 56.048 -0.355 0.000 1.165 219 H CB 0.107 29.770 29.762 -0.165 0.000 1.411 219 H HN 0.285 nan 8.280 nan 0.000 0.569 220 H N -0.637 118.493 119.070 0.100 0.000 2.770 220 H HA -0.151 4.404 4.556 -0.001 0.000 0.309 220 H C 0.204 175.590 175.328 0.098 0.000 1.206 220 H CA 0.319 56.419 56.048 0.085 0.000 1.147 220 H CB -2.165 27.636 29.762 0.065 0.000 1.422 220 H HN 0.300 nan 8.280 nan 0.000 0.420 221 I N 0.866 121.526 120.570 0.150 0.000 2.496 221 I HA -0.050 4.119 4.170 -0.000 0.000 0.285 221 I C 1.162 177.385 176.117 0.177 0.000 1.080 221 I CA -0.407 60.967 61.300 0.124 0.000 1.404 221 I CB -0.068 37.956 38.000 0.040 0.000 1.403 221 I HN 0.141 nan 8.210 nan 0.000 0.539 222 Y N 6.930 127.255 120.300 0.041 0.000 2.613 222 Y HA 0.187 4.737 4.550 -0.000 0.000 0.354 222 Y C 0.883 176.806 175.900 0.037 0.000 1.063 222 Y CA -0.138 57.987 58.100 0.041 0.000 1.384 222 Y CB 0.394 38.873 38.460 0.030 0.000 1.199 222 Y HN 0.509 nan 8.280 nan 0.000 0.517 223 L N 3.223 124.347 121.223 -0.164 0.000 2.079 223 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 223 L C 1.663 178.320 176.870 -0.354 0.000 1.081 223 L CA 1.473 56.208 54.840 -0.174 0.000 0.752 223 L CB -0.192 41.835 42.059 -0.052 0.000 0.896 223 L HN 0.515 nan 8.230 nan 0.000 0.433 224 E N 0.248 120.026 120.200 -0.703 0.000 2.265 224 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 224 E C 1.711 178.036 176.600 -0.458 0.000 0.996 224 E CA 1.041 57.092 56.400 -0.582 0.000 0.832 224 E CB -0.225 29.105 29.700 -0.618 0.000 0.756 224 E HN 0.432 nan 8.360 nan 0.000 0.491 225 G N 0.484 108.956 108.800 -0.547 0.000 3.702 225 G HA2 0.151 4.111 3.960 -0.000 0.000 0.288 225 G HA3 0.151 4.111 3.960 -0.000 0.000 0.288 225 G C -0.074 174.793 174.900 -0.055 0.000 1.193 225 G CA 0.265 45.322 45.100 -0.072 0.000 0.952 225 G HN 0.214 nan 8.290 nan 0.000 0.544 226 T N -2.333 112.150 114.554 -0.119 0.000 2.841 226 T HA 0.763 5.113 4.350 -0.000 0.000 0.296 226 T C -0.904 173.730 174.700 -0.110 0.000 1.166 226 T CA -0.820 61.229 62.100 -0.084 0.000 1.007 226 T CB 2.254 71.085 68.868 -0.061 0.000 1.253 226 T HN -0.044 nan 8.240 nan 0.000 0.511 227 L N 0.796 121.963 121.223 -0.094 0.000 2.350 227 L HA 0.746 5.086 4.340 -0.000 0.000 0.260 227 L C -1.400 175.411 176.870 -0.099 0.000 1.015 227 L CA -1.359 53.401 54.840 -0.133 0.000 0.821 227 L CB 2.251 44.205 42.059 -0.175 0.000 1.370 227 L HN 0.655 nan 8.230 nan 0.000 0.416 228 L N 2.154 123.287 121.223 -0.149 0.000 2.322 228 L HA 0.451 4.791 4.340 -0.000 0.000 0.281 228 L C -0.518 176.239 176.870 -0.188 0.000 1.014 228 L CA -0.121 54.638 54.840 -0.136 0.000 0.815 228 L CB 1.350 43.327 42.059 -0.136 0.000 1.247 228 L HN 0.524 nan 8.230 nan 0.000 0.421 229 K N 7.185 127.519 120.400 -0.111 0.000 2.499 229 K HA 0.513 4.833 4.320 -0.000 0.000 0.215 229 K C -2.726 173.850 176.600 -0.040 0.000 1.041 229 K CA -1.569 54.666 56.287 -0.087 0.000 1.031 229 K CB 0.808 33.303 32.500 -0.008 0.000 1.479 229 K HN 0.430 nan 8.250 nan 0.000 0.518 230 P HA 0.171 nan 4.420 nan 0.000 0.286 230 P C -1.184 176.219 177.300 0.171 0.000 1.292 230 P CA -0.688 62.432 63.100 0.032 0.000 0.842 230 P CB 0.954 32.654 31.700 -0.001 0.000 1.207 231 N N 0.678 119.471 118.700 0.156 0.000 2.513 231 N HA 0.187 4.927 4.740 -0.000 0.000 0.274 231 N C 0.146 175.784 175.510 0.214 0.000 1.189 231 N CA -0.340 52.812 53.050 0.170 0.000 0.975 231 N CB 0.482 39.022 38.487 0.089 0.000 1.157 231 N HN 0.395 nan 8.380 nan 0.000 0.465 232 M N 0.556 120.238 119.600 0.135 0.000 2.228 232 M HA 0.130 4.610 4.480 -0.000 0.000 0.326 232 M C -0.158 176.143 176.300 0.000 0.000 1.122 232 M CA -0.657 54.628 55.300 -0.024 0.000 1.161 232 M CB 1.049 33.536 32.600 -0.189 0.000 1.437 232 M HN 0.231 nan 8.290 nan 0.000 0.465 233 V N 1.860 121.762 119.914 -0.020 0.000 2.389 233 V HA 0.347 4.467 4.120 -0.000 0.000 0.264 233 V C 0.306 176.371 176.094 -0.047 0.000 1.049 233 V CA -0.219 62.077 62.300 -0.007 0.000 0.932 233 V CB 0.142 31.973 31.823 0.014 0.000 1.011 233 V HN 0.999 nan 8.190 nan 0.000 0.475 234 T N 4.073 118.596 114.554 -0.052 0.000 2.841 234 T HA 0.662 5.012 4.350 -0.000 0.000 0.296 234 T C -3.052 171.573 174.700 -0.125 0.000 1.166 234 T CA -2.024 60.017 62.100 -0.100 0.000 1.007 234 T CB 2.654 71.479 68.868 -0.071 0.000 1.253 234 T HN 0.372 nan 8.240 nan 0.000 0.511 235 P HA 0.343 nan 4.420 nan 0.000 0.274 235 P C 0.524 177.650 177.300 -0.290 0.000 1.256 235 P CA -0.064 62.914 63.100 -0.203 0.000 0.795 235 P CB 0.131 31.795 31.700 -0.060 0.000 1.038 236 G N -0.229 108.186 108.800 -0.642 0.000 2.594 236 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.243 236 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.243 236 G C 0.957 175.688 174.900 -0.282 0.000 1.229 236 G CA -0.136 44.495 45.100 -0.783 0.000 0.843 236 G HN 0.560 nan 8.290 nan 0.000 0.578 237 H N 1.337 120.337 119.070 -0.115 0.000 2.457 237 H HA -0.092 4.464 4.556 -0.000 0.000 0.297 237 H C 2.453 177.751 175.328 -0.049 0.000 1.092 237 H CA 1.442 57.459 56.048 -0.051 0.000 1.309 237 H CB 0.019 29.770 29.762 -0.018 0.000 1.382 237 H HN 0.486 nan 8.280 nan 0.000 0.535 238 A N -0.059 122.791 122.820 0.051 0.000 2.345 238 A HA 0.108 4.428 4.320 -0.000 0.000 0.225 238 A C 0.905 178.484 177.584 -0.009 0.000 1.243 238 A CA -0.289 51.761 52.037 0.022 0.000 0.875 238 A CB -0.429 18.585 19.000 0.023 0.000 0.929 238 A HN 0.354 nan 8.150 nan 0.000 0.502 239 C N 1.569 120.847 119.300 -0.036 0.000 2.632 239 C HA 0.335 4.795 4.460 -0.000 0.000 0.415 239 C C 2.350 177.345 174.990 0.010 0.000 1.332 239 C CA 0.710 59.717 59.018 -0.018 0.000 1.874 239 C CB -0.318 27.414 27.740 -0.013 0.000 2.596 239 C HN 0.692 nan 8.230 nan 0.000 0.590 240 T N 2.005 116.560 114.554 0.001 0.000 2.942 240 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 240 T C 0.825 175.501 174.700 -0.040 0.000 1.062 240 T CA 0.724 62.815 62.100 -0.014 0.000 1.139 240 T CB -0.226 68.630 68.868 -0.019 0.000 0.883 240 T HN 0.862 nan 8.240 nan 0.000 0.468 241 Q N 1.600 121.369 119.800 -0.051 0.000 2.337 241 Q HA 0.194 4.534 4.340 -0.000 0.000 0.270 241 Q C -0.817 175.033 176.000 -0.251 0.000 1.002 241 Q CA -0.032 55.666 55.803 -0.175 0.000 0.888 241 Q CB 0.500 29.110 28.738 -0.213 0.000 1.222 241 Q HN 0.400 nan 8.270 nan 0.000 0.400 242 K N 2.842 123.035 120.400 -0.344 0.000 2.123 242 K HA 0.370 4.690 4.320 -0.000 0.000 0.259 242 K C -1.381 174.920 176.600 -0.498 0.000 0.960 242 K CA -0.444 55.684 56.287 -0.263 0.000 0.872 242 K CB 1.099 33.512 32.500 -0.146 0.000 1.079 242 K HN 0.470 nan 8.250 nan 0.000 0.440 243 Y N -0.396 119.874 120.300 -0.051 0.000 2.512 243 Y HA 0.179 4.729 4.550 -0.000 0.000 0.348 243 Y C 0.476 176.314 175.900 -0.104 0.000 0.990 243 Y CA -0.911 57.161 58.100 -0.047 0.000 1.033 243 Y CB 2.038 40.488 38.460 -0.016 0.000 1.259 243 Y HN 0.658 nan 8.280 nan 0.000 0.461 244 S N 0.212 115.949 115.700 0.062 0.000 2.655 244 S HA 0.187 4.657 4.470 -0.000 0.000 0.265 244 S C 0.557 175.111 174.600 -0.077 0.000 1.240 244 S CA -0.510 57.639 58.200 -0.085 0.000 0.986 244 S CB 0.565 63.758 63.200 -0.012 0.000 0.985 244 S HN 0.766 nan 8.310 nan 0.000 0.562 245 H N 0.519 119.631 119.070 0.069 0.000 2.462 245 H HA 0.036 4.591 4.556 -0.000 0.000 0.292 245 H C 1.650 176.998 175.328 0.034 0.000 1.049 245 H CA 1.571 57.645 56.048 0.044 0.000 1.334 245 H CB -0.266 29.518 29.762 0.037 0.000 1.404 245 H HN 0.679 nan 8.280 nan 0.000 0.544 246 E N 1.002 121.286 120.200 0.140 0.000 2.106 246 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 246 E C 2.163 178.804 176.600 0.068 0.000 0.984 246 E CA 0.744 57.197 56.400 0.088 0.000 0.806 246 E CB -0.022 29.725 29.700 0.078 0.000 0.750 246 E HN 0.594 nan 8.360 nan 0.000 0.458 247 E N 0.087 120.361 120.200 0.122 0.000 2.072 247 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 247 E C 2.090 178.758 176.600 0.114 0.000 0.982 247 E CA 0.671 57.192 56.400 0.202 0.000 0.803 247 E CB -0.107 29.782 29.700 0.315 0.000 0.755 247 E HN 0.253 nan 8.360 nan 0.000 0.453 248 I N 1.289 121.901 120.570 0.070 0.000 2.226 248 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 248 I C 2.539 178.637 176.117 -0.032 0.000 1.100 248 I CA 0.908 62.213 61.300 0.008 0.000 1.374 248 I CB -0.262 37.753 38.000 0.025 0.000 1.057 248 I HN 0.087 nan 8.210 nan 0.000 0.413 249 A N 0.264 123.069 122.820 -0.025 0.000 1.898 249 A HA -0.255 4.064 4.320 -0.000 0.000 0.216 249 A C 2.264 179.786 177.584 -0.104 0.000 1.181 249 A CA 1.815 53.817 52.037 -0.058 0.000 0.620 249 A CB -0.556 18.431 19.000 -0.021 0.000 0.819 249 A HN 0.364 nan 8.150 nan 0.000 0.442 250 M N 0.248 119.736 119.600 -0.186 0.000 2.086 250 M HA -0.008 4.471 4.480 -0.000 0.000 0.261 250 M C 2.155 178.189 176.300 -0.444 0.000 1.067 250 M CA 1.784 56.840 55.300 -0.408 0.000 1.116 250 M CB -0.617 31.529 32.600 -0.756 0.000 1.348 250 M HN 0.364 nan 8.290 nan 0.000 0.407 251 A N -1.288 121.351 122.820 -0.301 0.000 1.902 251 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 251 A C 2.199 179.779 177.584 -0.006 0.000 1.181 251 A CA 2.286 54.308 52.037 -0.025 0.000 0.623 251 A CB -1.373 17.712 19.000 0.142 0.000 0.818 251 A HN 0.568 nan 8.150 nan 0.000 0.443 252 T N -0.395 114.142 114.554 -0.030 0.000 2.701 252 T HA -0.109 4.241 4.350 -0.000 0.000 0.263 252 T C 1.889 176.625 174.700 0.061 0.000 1.040 252 T CA 1.675 63.779 62.100 0.006 0.000 1.147 252 T CB -0.442 68.381 68.868 -0.075 0.000 0.865 252 T HN 0.144 nan 8.240 nan 0.000 0.426 253 V N 1.592 121.534 119.914 0.047 0.000 2.515 253 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 253 V C 2.750 178.912 176.094 0.112 0.000 1.058 253 V CA 1.852 64.227 62.300 0.124 0.000 1.064 253 V CB -1.117 30.762 31.823 0.094 0.000 0.675 253 V HN 0.543 nan 8.190 nan 0.000 0.461 254 T N 0.476 115.045 114.554 0.026 0.000 2.737 254 T HA -0.134 4.215 4.350 -0.000 0.000 0.265 254 T C 2.108 176.858 174.700 0.083 0.000 1.038 254 T CA 1.597 63.721 62.100 0.041 0.000 1.144 254 T CB -0.400 68.470 68.868 0.003 0.000 0.866 254 T HN 0.568 nan 8.240 nan 0.000 0.434 255 A N 1.238 124.103 122.820 0.075 0.000 1.902 255 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 255 A C 2.302 179.922 177.584 0.059 0.000 1.181 255 A CA 1.247 53.325 52.037 0.068 0.000 0.623 255 A CB -0.834 18.203 19.000 0.060 0.000 0.818 255 A HN 0.476 nan 8.150 nan 0.000 0.443 256 L N -1.390 119.870 121.223 0.060 0.000 2.027 256 L HA -0.150 4.189 4.340 -0.000 0.000 0.206 256 L C 2.820 179.793 176.870 0.172 0.000 1.074 256 L CA 1.424 56.248 54.840 -0.027 0.000 0.745 256 L CB -0.504 41.428 42.059 -0.211 0.000 0.898 256 L HN 0.319 nan 8.230 nan 0.000 0.433 257 R N -0.012 120.695 120.500 0.346 0.000 2.127 257 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 257 R C 2.250 178.660 176.300 0.184 0.000 1.134 257 R CA 1.159 57.468 56.100 0.348 0.000 0.975 257 R CB -0.175 30.244 30.300 0.199 0.000 0.865 257 R HN 0.337 nan 8.270 nan 0.000 0.447 258 R N -0.695 119.879 120.500 0.123 0.000 2.299 258 R HA -0.002 4.337 4.340 -0.000 0.000 0.197 258 R C 1.409 177.741 176.300 0.053 0.000 0.971 258 R CA 1.466 57.612 56.100 0.078 0.000 1.030 258 R CB 0.400 30.740 30.300 0.067 0.000 0.932 258 R HN 0.338 nan 8.270 nan 0.000 0.477 259 T N -4.903 109.678 114.554 0.044 0.000 3.051 259 T HA 0.163 4.513 4.350 -0.000 0.000 0.254 259 T C 0.413 175.041 174.700 -0.120 0.000 0.916 259 T CA -0.320 61.783 62.100 0.005 0.000 0.894 259 T CB 0.333 69.223 68.868 0.036 0.000 1.251 259 T HN -0.179 nan 8.240 nan 0.000 0.517 260 V N 4.410 124.226 119.914 -0.163 0.000 2.368 260 V HA 0.412 4.532 4.120 -0.000 0.000 0.266 260 V C -2.511 173.517 176.094 -0.110 0.000 1.045 260 V CA -2.006 60.027 62.300 -0.446 0.000 0.899 260 V CB 0.660 32.103 31.823 -0.634 0.000 1.006 260 V HN 0.237 nan 8.190 nan 0.000 0.470 261 P HA 0.100 nan 4.420 nan 0.000 0.266 261 P C -1.742 175.644 177.300 0.143 0.000 1.195 261 P CA -1.098 61.960 63.100 -0.071 0.000 0.768 261 P CB 0.212 31.819 31.700 -0.155 0.000 0.838 262 P HA -0.185 nan 4.420 nan 0.000 0.223 262 P C 0.916 178.242 177.300 0.043 0.000 1.144 262 P CA 1.258 64.352 63.100 -0.010 0.000 0.783 262 P CB -0.226 31.386 31.700 -0.146 0.000 0.771 263 A N 0.143 122.976 122.820 0.021 0.000 2.015 263 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 263 A C 1.295 178.866 177.584 -0.021 0.000 1.163 263 A CA 0.534 52.562 52.037 -0.015 0.000 0.646 263 A CB -1.200 17.776 19.000 -0.040 0.000 0.806 263 A HN 0.084 nan 8.150 nan 0.000 0.448 264 V N 1.364 121.295 119.914 0.027 0.000 2.557 264 V HA -0.033 4.087 4.120 -0.000 0.000 0.301 264 V C 1.673 177.770 176.094 0.005 0.000 1.026 264 V CA 0.984 63.275 62.300 -0.016 0.000 1.137 264 V CB 0.518 32.291 31.823 -0.084 0.000 0.917 264 V HN 0.557 nan 8.190 nan 0.000 0.484 265 T N 3.662 118.137 114.554 -0.131 0.000 2.833 265 T HA 0.112 4.462 4.350 -0.000 0.000 0.269 265 T C 0.737 175.334 174.700 -0.172 0.000 1.054 265 T CA 1.404 63.358 62.100 -0.243 0.000 1.135 265 T CB -0.011 68.571 68.868 -0.477 0.000 0.869 265 T HN 0.994 nan 8.240 nan 0.000 0.466 266 G N -0.556 108.150 108.800 -0.157 0.000 2.601 266 G HA2 0.499 4.459 3.960 -0.000 0.000 0.291 266 G HA3 0.499 4.459 3.960 -0.000 0.000 0.291 266 G C -2.068 172.680 174.900 -0.254 0.000 1.456 266 G CA -0.665 44.342 45.100 -0.155 0.000 0.804 266 G HN 0.054 nan 8.290 nan 0.000 0.499 267 V N 1.226 120.949 119.914 -0.318 0.000 2.378 267 V HA 0.627 4.747 4.120 -0.000 0.000 0.288 267 V C 0.153 175.918 176.094 -0.548 0.000 1.016 267 V CA -0.413 61.575 62.300 -0.520 0.000 0.840 267 V CB 1.511 32.887 31.823 -0.745 0.000 0.994 267 V HN 1.078 nan 8.190 nan 0.000 0.431 268 T N 1.927 116.204 114.554 -0.460 0.000 2.947 268 T HA 0.578 4.928 4.350 -0.000 0.000 0.337 268 T C -0.463 174.089 174.700 -0.248 0.000 1.139 268 T CA -0.409 61.488 62.100 -0.338 0.000 0.992 268 T CB -0.199 68.513 68.868 -0.259 0.000 1.043 268 T HN 0.130 nan 8.240 nan 0.000 0.498 269 F N 3.551 123.495 119.950 -0.009 0.000 2.578 269 F HA 0.314 4.841 4.527 -0.000 0.000 0.376 269 F C 0.870 176.798 175.800 0.214 0.000 1.085 269 F CA -1.250 56.807 58.000 0.095 0.000 1.260 269 F CB 0.160 39.252 39.000 0.152 0.000 1.095 269 F HN 0.564 nan 8.300 nan 0.000 0.573 270 L N 0.741 122.198 121.223 0.389 0.000 2.395 270 L HA 0.438 4.778 4.340 -0.000 0.000 0.269 270 L C 0.986 178.072 176.870 0.360 0.000 1.133 270 L CA -0.178 54.865 54.840 0.339 0.000 0.812 270 L CB 0.690 42.869 42.059 0.200 0.000 1.125 270 L HN 0.618 nan 8.230 nan 0.000 0.452 271 S N 0.808 116.673 115.700 0.277 0.000 2.406 271 S HA 0.062 4.531 4.470 -0.000 0.000 0.228 271 S C 1.487 176.081 174.600 -0.010 0.000 1.020 271 S CA 0.299 58.454 58.200 -0.075 0.000 0.965 271 S CB -1.177 61.852 63.200 -0.285 0.000 0.798 271 S HN 1.725 nan 8.310 nan 0.000 0.488 272 G N 1.319 110.155 108.800 0.061 0.000 2.356 272 G HA2 0.092 4.051 3.960 -0.000 0.000 0.296 272 G HA3 0.092 4.051 3.960 -0.000 0.000 0.296 272 G C 1.042 175.991 174.900 0.081 0.000 1.022 272 G CA 0.540 45.682 45.100 0.071 0.000 0.961 272 G HN 1.793 nan 8.290 nan 0.000 0.510 273 G N -2.003 106.823 108.800 0.043 0.000 2.179 273 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 273 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 273 G C 0.476 175.382 174.900 0.011 0.000 0.977 273 G CA 0.968 46.091 45.100 0.038 0.000 0.641 273 G HN 1.152 nan 8.290 nan 0.000 0.533 274 Q N 1.111 120.903 119.800 -0.012 0.000 2.421 274 Q HA 0.466 4.806 4.340 -0.000 0.000 0.255 274 Q C 1.192 177.140 176.000 -0.087 0.000 1.013 274 Q CA 0.386 56.166 55.803 -0.038 0.000 0.895 274 Q CB 0.791 29.478 28.738 -0.084 0.000 1.271 274 Q HN 0.727 nan 8.270 nan 0.000 0.460 275 S N 0.868 116.530 115.700 -0.064 0.000 2.589 275 S HA -0.011 4.459 4.470 -0.000 0.000 0.265 275 S C 0.727 175.262 174.600 -0.107 0.000 1.342 275 S CA -0.415 57.747 58.200 -0.065 0.000 1.005 275 S CB 0.783 63.962 63.200 -0.035 0.000 0.909 275 S HN 0.669 nan 8.310 nan 0.000 0.555 276 E N 0.685 120.833 120.200 -0.087 0.000 2.070 276 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 276 E C 1.869 178.394 176.600 -0.124 0.000 1.004 276 E CA 1.662 57.998 56.400 -0.107 0.000 0.805 276 E CB -0.209 29.462 29.700 -0.048 0.000 0.744 276 E HN 0.815 nan 8.360 nan 0.000 0.451 277 E N 0.954 121.108 120.200 -0.077 0.000 2.072 277 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 277 E C 1.885 178.423 176.600 -0.103 0.000 0.985 277 E CA 1.206 57.566 56.400 -0.066 0.000 0.801 277 E CB 0.002 29.699 29.700 -0.005 0.000 0.750 277 E HN 0.263 nan 8.360 nan 0.000 0.452 278 E N -0.462 119.689 120.200 -0.081 0.000 2.077 278 E HA -0.216 4.133 4.350 -0.000 0.000 0.193 278 E C 1.898 178.416 176.600 -0.136 0.000 0.989 278 E CA 1.112 57.467 56.400 -0.074 0.000 0.800 278 E CB -0.204 29.492 29.700 -0.007 0.000 0.746 278 E HN 0.288 nan 8.360 nan 0.000 0.452 279 A N 0.305 123.011 122.820 -0.191 0.000 1.972 279 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 279 A C 2.324 179.817 177.584 -0.151 0.000 1.169 279 A CA 1.738 53.617 52.037 -0.264 0.000 0.635 279 A CB -0.376 18.241 19.000 -0.638 0.000 0.810 279 A HN 0.269 nan 8.150 nan 0.000 0.446 280 S N -0.387 115.177 115.700 -0.227 0.000 2.377 280 S HA 0.002 4.471 4.470 -0.000 0.000 0.223 280 S C 1.782 176.137 174.600 -0.410 0.000 1.030 280 S CA 1.152 59.129 58.200 -0.372 0.000 0.970 280 S CB -0.384 62.419 63.200 -0.662 0.000 0.830 280 S HN 0.553 nan 8.310 nan 0.000 0.473 281 I N 2.207 122.588 120.570 -0.316 0.000 2.252 281 I HA -0.178 3.991 4.170 -0.000 0.000 0.245 281 I C 2.090 178.072 176.117 -0.224 0.000 1.102 281 I CA 0.831 61.988 61.300 -0.239 0.000 1.385 281 I CB -0.394 37.370 38.000 -0.393 0.000 1.064 281 I HN 0.228 nan 8.210 nan 0.000 0.414 282 N N 0.801 119.383 118.700 -0.196 0.000 2.142 282 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 282 N C 1.845 177.298 175.510 -0.095 0.000 1.023 282 N CA 1.134 54.123 53.050 -0.101 0.000 0.852 282 N CB -0.418 38.029 38.487 -0.068 0.000 0.998 282 N HN 0.204 nan 8.380 nan 0.000 0.424 283 L N 1.687 122.869 121.223 -0.069 0.000 2.046 283 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 283 L C 1.819 178.691 176.870 0.003 0.000 1.077 283 L CA 1.679 56.509 54.840 -0.015 0.000 0.747 283 L CB -1.013 41.101 42.059 0.093 0.000 0.896 283 L HN 0.104 nan 8.230 nan 0.000 0.432 284 N N -0.346 118.344 118.700 -0.017 0.000 2.106 284 N HA -0.150 4.589 4.740 -0.000 0.000 0.188 284 N C 1.834 177.371 175.510 0.045 0.000 1.029 284 N CA 1.597 54.673 53.050 0.044 0.000 0.848 284 N CB -0.266 38.291 38.487 0.116 0.000 1.007 284 N HN 0.464 nan 8.380 nan 0.000 0.423 285 A N 0.469 123.301 122.820 0.021 0.000 1.933 285 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 285 A C 2.305 179.901 177.584 0.020 0.000 1.175 285 A CA 1.106 53.162 52.037 0.033 0.000 0.628 285 A CB -0.797 18.233 19.000 0.051 0.000 0.814 285 A HN 0.424 nan 8.150 nan 0.000 0.444 286 I N -0.035 120.532 120.570 -0.005 0.000 2.226 286 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 286 I C 2.043 178.196 176.117 0.059 0.000 1.100 286 I CA 1.189 62.488 61.300 -0.002 0.000 1.374 286 I CB -0.341 37.612 38.000 -0.078 0.000 1.057 286 I HN 0.376 nan 8.210 nan 0.000 0.413 287 N N 0.718 119.462 118.700 0.073 0.000 2.459 287 N HA -0.106 4.634 4.740 -0.000 0.000 0.181 287 N C 1.423 176.969 175.510 0.060 0.000 1.046 287 N CA 0.873 53.974 53.050 0.086 0.000 0.904 287 N CB 0.120 38.663 38.487 0.093 0.000 0.964 287 N HN 0.446 nan 8.380 nan 0.000 0.444 288 K N 0.097 120.526 120.400 0.048 0.000 2.379 288 K HA 0.095 4.415 4.320 -0.000 0.000 0.194 288 K C 0.618 177.232 176.600 0.024 0.000 1.031 288 K CA -0.233 56.076 56.287 0.036 0.000 1.037 288 K CB 0.340 32.864 32.500 0.039 0.000 0.824 288 K HN 0.023 nan 8.250 nan 0.000 0.516 289 C N 4.546 123.859 119.300 0.021 0.000 2.437 289 C HA 0.011 4.471 4.460 -0.000 0.000 0.399 289 C C -1.334 173.654 174.990 -0.003 0.000 1.478 289 C CA -1.412 57.607 59.018 0.001 0.000 1.538 289 C CB 0.048 27.786 27.740 -0.004 0.000 2.506 289 C HN 0.336 nan 8.230 nan 0.000 0.603 290 P HA 0.123 nan 4.420 nan 0.000 0.261 290 P C -0.542 176.742 177.300 -0.028 0.000 1.650 290 P CA 0.814 63.903 63.100 -0.018 0.000 0.846 290 P CB -0.393 31.297 31.700 -0.017 0.000 1.758 291 L N -0.453 120.754 121.223 -0.026 0.000 2.333 291 L HA 0.454 4.794 4.340 -0.000 0.000 0.263 291 L C 0.369 177.213 176.870 -0.042 0.000 1.014 291 L CA -1.491 53.329 54.840 -0.034 0.000 0.820 291 L CB 2.525 44.566 42.059 -0.030 0.000 1.352 291 L HN -0.102 nan 8.230 nan 0.000 0.421 292 L N 2.154 123.335 121.223 -0.069 0.000 2.410 292 L HA 0.193 4.533 4.340 -0.000 0.000 0.273 292 L C -0.614 176.134 176.870 -0.202 0.000 1.144 292 L CA 0.055 54.823 54.840 -0.119 0.000 0.863 292 L CB 0.213 42.196 42.059 -0.127 0.000 1.140 292 L HN 0.553 nan 8.230 nan 0.000 0.463 293 K N 6.820 127.074 120.400 -0.243 0.000 2.572 293 K HA 0.317 4.637 4.320 -0.000 0.000 0.244 293 K C -1.868 174.382 176.600 -0.583 0.000 0.965 293 K CA -1.276 54.756 56.287 -0.426 0.000 0.943 293 K CB 1.259 33.741 32.500 -0.030 0.000 1.154 293 K HN 0.416 nan 8.250 nan 0.000 0.447 294 P HA -0.055 nan 4.420 nan 0.000 0.249 294 P C -0.948 175.959 177.300 -0.654 0.000 1.241 294 P CA 0.234 62.843 63.100 -0.819 0.000 0.781 294 P CB 0.161 31.364 31.700 -0.827 0.000 1.088 295 W N -0.725 120.537 121.300 -0.063 0.000 3.033 295 W HA 0.657 5.317 4.660 -0.000 0.000 0.336 295 W C -0.634 175.837 176.519 -0.079 0.000 1.173 295 W CA -1.689 55.601 57.345 -0.091 0.000 1.185 295 W CB 0.983 30.370 29.460 -0.121 0.000 1.425 295 W HN -0.223 nan 8.180 nan 0.000 0.536 296 A N 2.333 125.254 122.820 0.168 0.000 2.511 296 A HA 0.493 4.813 4.320 -0.000 0.000 0.242 296 A C -0.554 177.079 177.584 0.081 0.000 1.069 296 A CA 0.018 52.102 52.037 0.078 0.000 0.763 296 A CB 0.219 19.208 19.000 -0.018 0.000 1.001 296 A HN 0.636 nan 8.150 nan 0.000 0.498 297 L N 3.379 124.671 121.223 0.115 0.000 2.356 297 L HA 0.390 4.730 4.340 -0.000 0.000 0.264 297 L C 0.533 177.496 176.870 0.155 0.000 1.029 297 L CA -0.152 54.783 54.840 0.157 0.000 0.897 297 L CB 1.093 43.350 42.059 0.331 0.000 1.256 297 L HN 0.907 nan 8.230 nan 0.000 0.444 298 T N 1.550 116.123 114.554 0.031 0.000 2.598 298 T HA 0.684 5.034 4.350 -0.000 0.000 0.254 298 T C -0.975 173.744 174.700 0.031 0.000 0.889 298 T CA -0.340 61.774 62.100 0.024 0.000 1.091 298 T CB 1.103 69.853 68.868 -0.196 0.000 1.437 298 T HN 0.214 nan 8.240 nan 0.000 0.542 299 F N -0.204 119.598 119.950 -0.247 0.000 2.598 299 F HA 0.842 5.369 4.527 -0.000 0.000 0.327 299 F C -0.077 175.499 175.800 -0.373 0.000 1.057 299 F CA -1.178 56.508 58.000 -0.523 0.000 0.957 299 F CB 1.744 40.009 39.000 -1.225 0.000 1.278 299 F HN 0.364 nan 8.300 nan 0.000 0.484 300 S N 1.710 117.323 115.700 -0.145 0.000 2.440 300 S HA 0.408 4.877 4.470 -0.000 0.000 0.142 300 S C -1.908 172.878 174.600 0.310 0.000 1.578 300 S CA -0.394 57.825 58.200 0.032 0.000 1.260 300 S CB -0.624 62.589 63.200 0.022 0.000 1.407 300 S HN 0.510 nan 8.310 nan 0.000 0.392 301 Y N 0.992 121.481 120.300 0.314 0.000 2.334 301 Y HA 0.653 5.202 4.550 -0.001 0.000 0.328 301 Y C 1.265 177.261 175.900 0.160 0.000 1.130 301 Y CA -0.641 57.587 58.100 0.213 0.000 1.163 301 Y CB 1.160 39.725 38.460 0.175 0.000 1.207 301 Y HN 0.469 nan 8.280 nan 0.000 0.471 302 G N 2.122 111.085 108.800 0.271 0.000 2.543 302 G HA2 0.023 3.983 3.960 -0.000 0.000 0.221 302 G HA3 0.023 3.983 3.960 -0.000 0.000 0.221 302 G C 1.265 176.248 174.900 0.138 0.000 1.902 302 G CA -0.228 44.973 45.100 0.169 0.000 0.838 302 G HN 0.555 nan 8.290 nan 0.000 0.650 303 R N 0.635 121.188 120.500 0.088 0.000 2.152 303 R HA 0.060 4.399 4.340 -0.000 0.000 0.232 303 R C 2.643 178.966 176.300 0.038 0.000 1.117 303 R CA 0.876 57.015 56.100 0.065 0.000 0.981 303 R CB -0.236 30.084 30.300 0.034 0.000 0.870 303 R HN 0.336 nan 8.270 nan 0.000 0.451 304 A N 0.292 123.104 122.820 -0.015 0.000 2.216 304 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 304 A C 1.776 179.376 177.584 0.026 0.000 1.160 304 A CA 0.973 52.947 52.037 -0.106 0.000 0.725 304 A CB -0.054 18.661 19.000 -0.476 0.000 0.784 304 A HN 0.228 nan 8.150 nan 0.000 0.472 305 L N -2.633 118.673 121.223 0.139 0.000 2.717 305 L HA 0.088 4.428 4.340 -0.000 0.000 0.239 305 L C 2.143 179.161 176.870 0.247 0.000 1.086 305 L CA 0.349 55.317 54.840 0.213 0.000 0.897 305 L CB 0.164 42.416 42.059 0.321 0.000 1.214 305 L HN 0.350 nan 8.230 nan 0.000 0.508 306 Q N -0.488 119.418 119.800 0.178 0.000 2.350 306 Q HA 0.210 4.550 4.340 -0.000 0.000 0.225 306 Q C 2.171 178.279 176.000 0.180 0.000 0.878 306 Q CA 0.551 56.463 55.803 0.182 0.000 0.935 306 Q CB 0.487 29.340 28.738 0.191 0.000 1.099 306 Q HN 0.392 nan 8.270 nan 0.000 0.527 307 A N 1.401 124.295 122.820 0.123 0.000 1.863 307 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 307 A C 2.239 179.885 177.584 0.103 0.000 1.233 307 A CA 2.406 54.497 52.037 0.090 0.000 0.655 307 A CB -0.986 18.043 19.000 0.048 0.000 0.839 307 A HN 0.289 nan 8.150 nan 0.000 0.454 308 S N -0.472 115.288 115.700 0.099 0.000 2.382 308 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 308 S C 2.285 176.972 174.600 0.145 0.000 1.027 308 S CA 1.232 59.493 58.200 0.102 0.000 0.991 308 S CB -0.553 62.697 63.200 0.083 0.000 0.823 308 S HN 0.861 nan 8.310 nan 0.000 0.469 309 A N 1.440 124.370 122.820 0.184 0.000 1.877 309 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 309 A C 2.128 179.899 177.584 0.313 0.000 1.186 309 A CA 1.467 53.642 52.037 0.230 0.000 0.620 309 A CB -0.793 18.339 19.000 0.221 0.000 0.822 309 A HN 0.424 nan 8.150 nan 0.000 0.443 310 L N -0.124 121.291 121.223 0.321 0.000 2.042 310 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 310 L C 2.337 179.341 176.870 0.224 0.000 1.076 310 L CA 2.633 57.660 54.840 0.312 0.000 0.749 310 L CB -0.415 41.726 42.059 0.136 0.000 0.893 310 L HN 0.473 nan 8.230 nan 0.000 0.432 311 K N -0.876 119.613 120.400 0.147 0.000 2.025 311 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 311 K C 2.019 178.682 176.600 0.105 0.000 1.049 311 K CA 1.181 57.519 56.287 0.085 0.000 0.933 311 K CB -0.236 32.300 32.500 0.060 0.000 0.714 311 K HN 0.417 nan 8.250 nan 0.000 0.438 312 A N 0.735 123.647 122.820 0.153 0.000 1.933 312 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 312 A C 1.883 179.602 177.584 0.226 0.000 1.175 312 A CA 1.499 53.631 52.037 0.158 0.000 0.628 312 A CB -1.029 18.068 19.000 0.161 0.000 0.814 312 A HN 0.734 nan 8.150 nan 0.000 0.444 313 W N 0.256 121.610 121.300 0.090 0.000 2.355 313 W HA 0.069 4.729 4.660 -0.001 0.000 0.309 313 W C 1.705 178.267 176.519 0.072 0.000 1.206 313 W CA 1.975 59.389 57.345 0.114 0.000 1.284 313 W CB -0.733 28.831 29.460 0.174 0.000 1.145 313 W HN 0.712 nan 8.180 nan 0.000 0.502 314 G N -0.235 108.474 108.800 -0.152 0.000 2.216 314 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.269 314 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.269 314 G C 1.401 175.846 174.900 -0.759 0.000 0.981 314 G CA 1.473 46.355 45.100 -0.363 0.000 0.658 314 G HN 1.615 nan 8.290 nan 0.000 0.539 315 G N -1.587 106.183 108.800 -1.717 0.000 2.157 315 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.239 315 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.239 315 G C 0.133 174.568 174.900 -0.776 0.000 0.982 315 G CA 0.914 44.980 45.100 -1.723 0.000 0.650 315 G HN 1.044 nan 8.290 nan 0.000 0.527 316 K N 0.382 120.477 120.400 -0.509 0.000 2.240 316 K HA 0.430 4.750 4.320 -0.000 0.000 0.271 316 K C 1.124 177.836 176.600 0.186 0.000 1.018 316 K CA -0.476 55.750 56.287 -0.102 0.000 0.874 316 K CB 1.937 34.395 32.500 -0.069 0.000 1.098 316 K HN 0.119 nan 8.250 nan 0.000 0.458 317 K N 2.778 123.258 120.400 0.133 0.000 2.113 317 K HA -0.196 4.123 4.320 -0.000 0.000 0.208 317 K C 1.254 178.008 176.600 0.257 0.000 1.047 317 K CA 1.704 58.113 56.287 0.204 0.000 0.928 317 K CB 0.304 32.817 32.500 0.022 0.000 0.716 317 K HN 0.591 nan 8.250 nan 0.000 0.446 318 E N 0.134 120.430 120.200 0.160 0.000 2.472 318 E HA -0.164 4.186 4.350 -0.000 0.000 0.200 318 E C 0.505 177.203 176.600 0.162 0.000 1.046 318 E CA 0.741 57.223 56.400 0.137 0.000 0.871 318 E CB -0.213 29.536 29.700 0.082 0.000 0.806 318 E HN 0.354 nan 8.360 nan 0.000 0.533 319 N N 0.528 119.367 118.700 0.231 0.000 2.236 319 N HA 0.046 4.786 4.740 -0.000 0.000 0.196 319 N C 1.535 177.217 175.510 0.287 0.000 1.114 319 N CA -0.104 53.090 53.050 0.239 0.000 0.859 319 N CB 0.231 38.862 38.487 0.239 0.000 0.982 319 N HN 0.101 nan 8.380 nan 0.000 0.493 320 L N 1.938 123.345 121.223 0.307 0.000 1.997 320 L HA -0.214 4.126 4.340 -0.000 0.000 0.216 320 L C 2.295 179.235 176.870 0.118 0.000 1.074 320 L CA 1.925 56.892 54.840 0.212 0.000 0.763 320 L CB -0.331 41.847 42.059 0.198 0.000 0.890 320 L HN 0.025 nan 8.230 nan 0.000 0.434 321 K N -1.134 119.331 120.400 0.109 0.000 2.097 321 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 321 K C 1.942 178.593 176.600 0.086 0.000 1.049 321 K CA 1.306 57.640 56.287 0.078 0.000 0.933 321 K CB -0.237 32.306 32.500 0.070 0.000 0.717 321 K HN 0.485 nan 8.250 nan 0.000 0.442 322 A N 0.771 123.655 122.820 0.107 0.000 1.930 322 A HA -0.037 4.282 4.320 -0.000 0.000 0.217 322 A C 2.252 179.910 177.584 0.124 0.000 1.175 322 A CA 1.627 53.727 52.037 0.105 0.000 0.627 322 A CB -0.598 18.467 19.000 0.108 0.000 0.815 322 A HN 0.460 nan 8.150 nan 0.000 0.443 323 A N -0.583 122.332 122.820 0.158 0.000 1.898 323 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 323 A C 2.103 179.767 177.584 0.133 0.000 1.181 323 A CA 1.493 53.637 52.037 0.179 0.000 0.620 323 A CB -0.545 18.602 19.000 0.246 0.000 0.819 323 A HN 0.618 nan 8.150 nan 0.000 0.442 324 Q N -1.037 118.817 119.800 0.089 0.000 2.170 324 Q HA -0.205 4.135 4.340 -0.000 0.000 0.203 324 Q C 1.996 178.066 176.000 0.117 0.000 0.976 324 Q CA 1.450 57.311 55.803 0.096 0.000 0.858 324 Q CB -0.113 28.651 28.738 0.044 0.000 0.907 324 Q HN 0.698 nan 8.270 nan 0.000 0.433 325 E N 0.954 121.204 120.200 0.084 0.000 2.110 325 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 325 E C 1.699 178.333 176.600 0.057 0.000 0.988 325 E CA 1.049 57.483 56.400 0.057 0.000 0.804 325 E CB 0.147 29.878 29.700 0.052 0.000 0.745 325 E HN 0.209 nan 8.360 nan 0.000 0.458 326 E N -0.491 119.764 120.200 0.091 0.000 2.047 326 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 326 E C 1.980 178.642 176.600 0.104 0.000 0.987 326 E CA 1.068 57.523 56.400 0.092 0.000 0.799 326 E CB -0.672 29.099 29.700 0.118 0.000 0.752 326 E HN 0.433 nan 8.360 nan 0.000 0.449 327 Y N 1.728 122.039 120.300 0.018 0.000 2.145 327 Y HA -0.198 4.351 4.550 -0.000 0.000 0.286 327 Y C 2.225 178.122 175.900 -0.005 0.000 1.145 327 Y CA 1.061 59.161 58.100 0.001 0.000 1.148 327 Y CB -0.510 37.934 38.460 -0.027 0.000 0.981 327 Y HN -0.198 nan 8.280 nan 0.000 0.507 328 V N 1.118 120.879 119.914 -0.255 0.000 2.332 328 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 328 V C 2.368 178.329 176.094 -0.223 0.000 1.055 328 V CA 2.368 64.474 62.300 -0.322 0.000 1.038 328 V CB -0.637 31.114 31.823 -0.120 0.000 0.651 328 V HN 0.359 nan 8.190 nan 0.000 0.450 329 K N -0.440 119.892 120.400 -0.114 0.000 2.097 329 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 329 K C 2.374 178.922 176.600 -0.088 0.000 1.049 329 K CA 1.031 57.277 56.287 -0.067 0.000 0.933 329 K CB -0.156 32.334 32.500 -0.016 0.000 0.717 329 K HN 0.290 nan 8.250 nan 0.000 0.442 330 R N 0.154 120.583 120.500 -0.118 0.000 2.119 330 R HA 0.050 4.390 4.340 -0.000 0.000 0.222 330 R C 2.106 178.270 176.300 -0.226 0.000 1.088 330 R CA 1.024 57.045 56.100 -0.131 0.000 0.984 330 R CB -0.775 29.489 30.300 -0.060 0.000 0.884 330 R HN 0.186 nan 8.270 nan 0.000 0.447 331 A N 1.207 123.839 122.820 -0.315 0.000 1.898 331 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 331 A C 2.312 179.785 177.584 -0.184 0.000 1.181 331 A CA 0.988 52.844 52.037 -0.302 0.000 0.620 331 A CB -0.499 18.226 19.000 -0.458 0.000 0.819 331 A HN 0.174 nan 8.150 nan 0.000 0.442 332 L N -0.807 120.328 121.223 -0.147 0.000 2.056 332 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 332 L C 3.098 179.948 176.870 -0.034 0.000 1.078 332 L CA 1.009 55.809 54.840 -0.066 0.000 0.749 332 L CB -0.578 41.455 42.059 -0.045 0.000 0.901 332 L HN 0.424 nan 8.230 nan 0.000 0.433 333 A N 0.278 123.068 122.820 -0.049 0.000 1.877 333 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 333 A C 2.070 179.549 177.584 -0.175 0.000 1.186 333 A CA 1.852 53.888 52.037 -0.002 0.000 0.620 333 A CB -0.555 18.425 19.000 -0.033 0.000 0.822 333 A HN 0.439 nan 8.150 nan 0.000 0.443 334 N N -0.259 118.245 118.700 -0.327 0.000 2.331 334 N HA -0.091 4.649 4.740 -0.000 0.000 0.180 334 N C 1.936 177.320 175.510 -0.210 0.000 1.019 334 N CA 1.253 54.002 53.050 -0.502 0.000 0.881 334 N CB -0.227 37.550 38.487 -1.183 0.000 0.972 334 N HN 0.488 nan 8.380 nan 0.000 0.435 335 S N 0.832 116.498 115.700 -0.056 0.000 2.383 335 S HA 0.054 4.524 4.470 -0.000 0.000 0.227 335 S C 1.973 176.628 174.600 0.091 0.000 1.026 335 S CA 0.564 58.835 58.200 0.118 0.000 0.981 335 S CB -0.033 63.215 63.200 0.080 0.000 0.818 335 S HN 0.205 nan 8.310 nan 0.000 0.472 336 L N 0.808 122.074 121.223 0.071 0.000 2.109 336 L HA 0.068 4.407 4.340 -0.000 0.000 0.207 336 L C 2.942 179.886 176.870 0.122 0.000 1.086 336 L CA 0.996 55.902 54.840 0.109 0.000 0.760 336 L CB -0.661 41.498 42.059 0.165 0.000 0.910 336 L HN 0.383 nan 8.230 nan 0.000 0.437 337 A N 0.182 123.045 122.820 0.072 0.000 1.902 337 A HA -0.250 4.069 4.320 -0.000 0.000 0.217 337 A C 2.277 179.909 177.584 0.080 0.000 1.181 337 A CA 1.635 53.695 52.037 0.039 0.000 0.623 337 A CB -1.141 17.763 19.000 -0.160 0.000 0.818 337 A HN 0.702 nan 8.150 nan 0.000 0.443 338 C N -1.652 117.718 119.300 0.116 0.000 2.526 338 C HA 0.296 4.756 4.460 -0.000 0.000 0.286 338 C C 1.570 176.625 174.990 0.108 0.000 1.416 338 C CA 0.434 59.542 59.018 0.149 0.000 1.671 338 C CB -1.738 26.129 27.740 0.212 0.000 1.650 338 C HN 0.616 nan 8.230 nan 0.000 0.590 339 Q N -0.256 119.601 119.800 0.094 0.000 2.157 339 Q HA 0.270 4.610 4.340 -0.000 0.000 0.235 339 Q C 1.639 177.682 176.000 0.071 0.000 0.803 339 Q CA 0.538 56.385 55.803 0.073 0.000 0.967 339 Q CB 0.906 29.683 28.738 0.065 0.000 1.150 339 Q HN 0.720 nan 8.270 nan 0.000 0.482 340 G N 1.972 110.823 108.800 0.085 0.000 2.148 340 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.254 340 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.254 340 G C 0.540 175.489 174.900 0.082 0.000 0.981 340 G CA 0.579 45.728 45.100 0.082 0.000 0.670 340 G HN 0.249 nan 8.290 nan 0.000 0.528 341 K N -0.594 119.860 120.400 0.089 0.000 2.446 341 K HA 0.250 4.570 4.320 -0.000 0.000 0.203 341 K C 0.346 176.998 176.600 0.087 0.000 1.027 341 K CA -0.558 55.770 56.287 0.068 0.000 1.166 341 K CB 0.432 32.962 32.500 0.051 0.000 0.869 341 K HN 0.456 nan 8.250 nan 0.000 0.504 342 Y N 2.322 122.618 120.300 -0.005 0.000 2.335 342 Y HA 0.100 4.650 4.550 -0.000 0.000 0.331 342 Y C 0.018 175.907 175.900 -0.019 0.000 1.094 342 Y CA -0.172 57.918 58.100 -0.017 0.000 1.253 342 Y CB 0.793 39.238 38.460 -0.025 0.000 1.203 342 Y HN 0.026 nan 8.280 nan 0.000 0.508 343 T N 3.742 117.784 114.554 -0.854 0.000 2.933 343 T HA 0.357 4.707 4.350 -0.000 0.000 0.305 343 T C -2.388 171.797 174.700 -0.858 0.000 1.092 343 T CA -2.073 59.614 62.100 -0.689 0.000 1.008 343 T CB 1.951 70.640 68.868 -0.299 0.000 1.102 343 T HN 0.324 nan 8.240 nan 0.000 0.469 344 P HA -0.177 nan 4.420 nan 0.000 0.218 344 P C 1.798 178.977 177.300 -0.201 0.000 1.146 344 P CA 1.612 64.525 63.100 -0.312 0.000 0.820 344 P CB 0.040 31.654 31.700 -0.142 0.000 0.778 345 S N -1.985 113.600 115.700 -0.191 0.000 2.371 345 S HA 0.084 4.554 4.470 -0.000 0.000 0.224 345 S C 1.760 176.298 174.600 -0.103 0.000 1.029 345 S CA 1.076 59.208 58.200 -0.114 0.000 0.978 345 S CB -1.247 61.897 63.200 -0.093 0.000 0.833 345 S HN 0.284 nan 8.310 nan 0.000 0.466 346 G N -0.215 108.498 108.800 -0.147 0.000 2.143 346 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.175 346 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.175 346 G C -0.251 174.614 174.900 -0.058 0.000 1.004 346 G CA 0.165 45.215 45.100 -0.084 0.000 0.671 346 G HN 0.808 nan 8.290 nan 0.000 0.512 360 N N 2.504 121.221 118.700 0.028 0.000 2.096 360 N HA -0.192 4.548 4.740 -0.000 0.000 0.195 360 N C 1.232 176.720 175.510 -0.036 0.000 1.017 360 N CA 2.305 55.308 53.050 -0.078 0.000 0.870 360 N CB -0.203 38.090 38.487 -0.323 0.000 1.024 360 N HN 0.741 nan 8.380 nan 0.000 0.434 361 H N -1.216 117.952 119.070 0.162 0.000 2.547 361 H HA 0.278 4.833 4.556 -0.000 0.000 0.266 361 H C 0.789 176.179 175.328 0.103 0.000 0.988 361 H CA 0.758 56.881 56.048 0.125 0.000 1.147 361 H CB -0.117 29.691 29.762 0.076 0.000 1.365 361 H HN 0.353 nan 8.280 nan 0.000 0.589 362 A N 0.039 122.958 122.820 0.165 0.000 2.370 362 A HA 0.224 4.544 4.320 -0.000 0.000 0.238 362 A C -0.258 177.155 177.584 -0.284 0.000 1.289 362 A CA -0.138 51.866 52.037 -0.054 0.000 0.885 362 A CB -0.228 18.686 19.000 -0.143 0.000 0.961 362 A HN 0.141 nan 8.150 nan 0.000 0.499 363 Y N 0.000 120.341 120.300 0.069 0.000 2.660 363 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 363 Y CA 0.000 58.138 58.100 0.063 0.000 1.940 363 Y CB 0.000 38.486 38.460 0.044 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758