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 1ewe_1_B DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLMP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN 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 0.000 177.410 177.300 0.183 0.000 1.155 1 P CA 0.000 63.173 63.100 0.122 0.000 0.800 1 P CB 0.000 31.776 31.700 0.127 0.000 0.726 2 H N 0.128 119.220 119.070 0.036 0.000 2.767 2 H HA 0.399 4.956 4.556 0.001 0.000 0.316 2 H C 0.162 175.396 175.328 -0.157 0.000 1.059 2 H CA 0.220 56.221 56.048 -0.079 0.000 1.461 2 H CB 0.495 30.199 29.762 -0.097 0.000 1.475 2 H HN 0.165 nan 8.280 nan 0.000 0.531 3 S N 4.365 119.938 115.700 -0.212 0.000 2.519 3 S HA 0.023 4.494 4.470 0.001 0.000 0.320 3 S C -0.190 174.213 174.600 -0.328 0.000 1.179 3 S CA -0.186 57.900 58.200 -0.190 0.000 1.173 3 S CB -0.747 62.355 63.200 -0.163 0.000 1.224 3 S HN 0.531 nan 8.310 nan 0.000 0.542 4 H N 2.646 121.658 119.070 -0.097 0.000 2.661 4 H HA 0.326 4.882 4.556 0.001 0.000 0.290 4 H C -2.262 172.973 175.328 -0.155 0.000 1.082 4 H CA -1.704 54.272 56.048 -0.120 0.000 1.234 4 H CB 0.223 29.911 29.762 -0.124 0.000 1.387 4 H HN 0.367 nan 8.280 nan 0.000 0.476 5 P HA 0.021 nan 4.420 nan 0.000 0.262 5 P C 0.153 177.427 177.300 -0.043 0.000 1.199 5 P CA 0.030 63.103 63.100 -0.045 0.000 0.763 5 P CB 1.133 32.805 31.700 -0.047 0.000 0.790 6 A N 4.061 126.850 122.820 -0.052 0.000 2.030 6 A HA 0.163 4.483 4.320 0.001 0.000 0.215 6 A C 0.595 178.157 177.584 -0.037 0.000 1.164 6 A CA 0.900 52.914 52.037 -0.038 0.000 0.697 6 A CB -0.125 18.873 19.000 -0.003 0.000 0.827 6 A HN 0.495 nan 8.150 nan 0.000 0.457 7 L N -0.400 120.787 121.223 -0.060 0.000 2.409 7 L HA 0.411 4.752 4.340 0.001 0.000 0.262 7 L C 0.123 176.930 176.870 -0.105 0.000 0.992 7 L CA -0.808 53.976 54.840 -0.092 0.000 0.817 7 L CB 2.444 44.411 42.059 -0.153 0.000 1.350 7 L HN 0.222 nan 8.230 nan 0.000 0.411 8 T N -2.479 112.018 114.554 -0.096 0.000 2.902 8 T HA 0.358 4.709 4.350 0.001 0.000 0.280 8 T C -2.124 172.510 174.700 -0.111 0.000 0.992 8 T CA -1.812 60.237 62.100 -0.084 0.000 1.015 8 T CB 1.561 70.394 68.868 -0.059 0.000 1.044 8 T HN 0.302 nan 8.240 nan 0.000 0.520 9 P HA -0.068 nan 4.420 nan 0.000 0.217 9 P C 1.132 178.385 177.300 -0.078 0.000 1.148 9 P CA 0.967 64.015 63.100 -0.087 0.000 0.828 9 P CB 0.075 31.744 31.700 -0.053 0.000 0.783 10 E N -0.495 119.668 120.200 -0.062 0.000 2.047 10 E HA -0.171 4.179 4.350 0.001 0.000 0.191 10 E C 2.130 178.698 176.600 -0.053 0.000 0.987 10 E CA 1.268 57.641 56.400 -0.045 0.000 0.799 10 E CB -0.815 28.865 29.700 -0.033 0.000 0.752 10 E HN 0.394 nan 8.360 nan 0.000 0.449 11 Q N 0.288 120.043 119.800 -0.075 0.000 2.123 11 Q HA -0.054 4.287 4.340 0.001 0.000 0.199 11 Q C 2.001 177.923 176.000 -0.129 0.000 0.966 11 Q CA 0.985 56.741 55.803 -0.078 0.000 0.845 11 Q CB -0.070 28.621 28.738 -0.077 0.000 0.907 11 Q HN 0.157 nan 8.270 nan 0.000 0.439 12 K N 1.042 121.292 120.400 -0.250 0.000 2.026 12 K HA -0.147 4.174 4.320 0.001 0.000 0.208 12 K C 2.082 178.598 176.600 -0.141 0.000 1.048 12 K CA 1.011 56.993 56.287 -0.510 0.000 0.929 12 K CB -0.062 32.047 32.500 -0.651 0.000 0.713 12 K HN 0.033 nan 8.250 nan 0.000 0.439 13 K N 1.327 121.689 120.400 -0.064 0.000 2.001 13 K HA -0.262 4.059 4.320 0.001 0.000 0.214 13 K C 2.212 178.846 176.600 0.056 0.000 1.050 13 K CA 1.912 58.213 56.287 0.022 0.000 0.934 13 K CB -0.082 32.418 32.500 0.000 0.000 0.718 13 K HN 0.172 nan 8.250 nan 0.000 0.443 14 E N 0.591 120.809 120.200 0.031 0.000 2.070 14 E HA -0.228 4.122 4.350 0.001 0.000 0.197 14 E C 2.099 178.747 176.600 0.080 0.000 1.004 14 E CA 1.432 57.860 56.400 0.047 0.000 0.805 14 E CB -0.097 29.620 29.700 0.029 0.000 0.744 14 E HN 0.300 nan 8.360 nan 0.000 0.451 15 L N 0.236 121.519 121.223 0.099 0.000 2.046 15 L HA -0.156 4.184 4.340 0.001 0.000 0.208 15 L C 2.828 179.801 176.870 0.172 0.000 1.077 15 L CA 1.143 56.066 54.840 0.139 0.000 0.747 15 L CB -0.591 41.579 42.059 0.184 0.000 0.896 15 L HN 0.160 nan 8.230 nan 0.000 0.432 16 S N -0.172 115.677 115.700 0.249 0.000 2.356 16 S HA -0.206 4.264 4.470 0.001 0.000 0.223 16 S C 1.659 176.440 174.600 0.302 0.000 1.032 16 S CA 1.675 60.050 58.200 0.290 0.000 1.005 16 S CB -0.237 63.163 63.200 0.334 0.000 0.867 16 S HN 0.408 nan 8.310 nan 0.000 0.449 17 D N 1.348 121.858 120.400 0.183 0.000 2.092 17 D HA -0.098 4.542 4.640 0.001 0.000 0.193 17 D C 1.948 178.318 176.300 0.117 0.000 0.994 17 D CA 1.452 55.529 54.000 0.129 0.000 0.828 17 D CB -0.553 40.288 40.800 0.069 0.000 0.963 17 D HN 0.478 nan 8.370 nan 0.000 0.450 18 I N 1.386 122.009 120.570 0.089 0.000 2.163 18 I HA -0.277 3.893 4.170 0.001 0.000 0.243 18 I C 2.604 178.725 176.117 0.006 0.000 1.085 18 I CA 1.228 62.561 61.300 0.055 0.000 1.347 18 I CB -0.392 37.651 38.000 0.071 0.000 1.044 18 I HN -0.078 nan 8.210 nan 0.000 0.408 19 A N 0.319 123.135 122.820 -0.006 0.000 1.908 19 A HA -0.278 4.043 4.320 0.001 0.000 0.218 19 A C 2.079 179.568 177.584 -0.159 0.000 1.181 19 A CA 2.035 53.999 52.037 -0.121 0.000 0.627 19 A CB -1.173 17.736 19.000 -0.151 0.000 0.818 19 A HN 0.482 nan 8.150 nan 0.000 0.445 20 H N -1.270 117.772 119.070 -0.047 0.000 2.457 20 H HA 0.031 4.588 4.556 0.001 0.000 0.294 20 H C 2.343 177.637 175.328 -0.056 0.000 1.064 20 H CA 1.438 57.459 56.048 -0.044 0.000 1.330 20 H CB 0.014 29.764 29.762 -0.021 0.000 1.395 20 H HN 0.423 nan 8.280 nan 0.000 0.541 21 R N 0.020 120.555 120.500 0.058 0.000 2.075 21 R HA -0.062 4.279 4.340 0.001 0.000 0.232 21 R C 2.001 178.266 176.300 -0.058 0.000 1.126 21 R CA 1.367 57.471 56.100 0.006 0.000 0.963 21 R CB -0.076 30.230 30.300 0.009 0.000 0.858 21 R HN 0.322 nan 8.270 nan 0.000 0.435 22 I N 0.460 120.956 120.570 -0.124 0.000 2.252 22 I HA -0.182 3.989 4.170 0.001 0.000 0.245 22 I C 1.768 177.757 176.117 -0.214 0.000 1.102 22 I CA 1.033 62.202 61.300 -0.217 0.000 1.385 22 I CB -0.128 37.637 38.000 -0.391 0.000 1.064 22 I HN 0.042 nan 8.210 nan 0.000 0.414 23 V N -0.829 118.975 119.914 -0.183 0.000 3.499 23 V HA 0.443 4.563 4.120 0.001 0.000 0.308 23 V C 1.103 177.147 176.094 -0.083 0.000 1.319 23 V CA -0.606 61.597 62.300 -0.161 0.000 1.194 23 V CB -1.603 30.123 31.823 -0.160 0.000 1.072 23 V HN 0.207 nan 8.190 nan 0.000 0.426 24 A N 1.363 124.151 122.820 -0.054 0.000 2.547 24 A HA 0.375 4.696 4.320 0.001 0.000 0.233 24 A C -1.895 175.679 177.584 -0.017 0.000 1.067 24 A CA -0.678 51.352 52.037 -0.012 0.000 0.763 24 A CB -0.753 18.242 19.000 -0.008 0.000 1.007 24 A HN 0.452 nan 8.150 nan 0.000 0.506 25 P HA 0.135 nan 4.420 nan 0.000 0.255 25 P C 1.077 178.387 177.300 0.017 0.000 1.161 25 P CA 2.193 65.302 63.100 0.014 0.000 0.768 25 P CB 0.134 31.845 31.700 0.017 0.000 0.746 26 G N 2.760 111.578 108.800 0.031 0.000 2.268 26 G HA2 -0.245 3.715 3.960 0.001 0.000 0.240 26 G HA3 -0.245 3.715 3.960 0.001 0.000 0.240 26 G C 0.075 175.013 174.900 0.063 0.000 1.010 26 G CA -0.269 44.866 45.100 0.058 0.000 0.618 26 G HN 0.521 nan 8.290 nan 0.000 0.516 27 K N 0.968 121.357 120.400 -0.018 0.000 2.174 27 K HA 0.579 4.900 4.320 0.001 0.000 0.275 27 K C 0.692 177.092 176.600 -0.334 0.000 1.015 27 K CA 0.150 56.380 56.287 -0.096 0.000 0.933 27 K CB 1.621 34.064 32.500 -0.095 0.000 1.025 27 K HN 0.380 nan 8.250 nan 0.000 0.463 28 G N 1.828 110.243 108.800 -0.641 0.000 3.243 28 G HA2 0.656 4.617 3.960 0.001 0.000 0.248 28 G HA3 0.656 4.617 3.960 0.001 0.000 0.248 28 G C -1.082 173.311 174.900 -0.844 0.000 1.267 28 G CA -0.765 43.450 45.100 -1.475 0.000 0.906 28 G HN 0.464 nan 8.290 nan 0.000 0.592 29 I N 0.275 120.373 120.570 -0.787 0.000 2.545 29 I HA 0.329 4.500 4.170 0.001 0.000 0.292 29 I C -1.180 174.956 176.117 0.031 0.000 1.040 29 I CA -0.711 60.447 61.300 -0.238 0.000 1.068 29 I CB 2.335 40.230 38.000 -0.177 0.000 1.251 29 I HN 0.263 nan 8.210 nan 0.000 0.424 30 L N 6.801 128.090 121.223 0.110 0.000 2.259 30 L HA 0.572 4.912 4.340 0.001 0.000 0.288 30 L C 0.228 177.164 176.870 0.110 0.000 1.051 30 L CA -0.026 54.911 54.840 0.161 0.000 0.824 30 L CB 0.864 43.006 42.059 0.139 0.000 1.206 30 L HN 0.672 nan 8.230 nan 0.000 0.429 31 A N 5.164 128.062 122.820 0.130 0.000 2.527 31 A HA 0.672 4.992 4.320 0.001 0.000 0.313 31 A C 0.464 178.079 177.584 0.051 0.000 1.410 31 A CA 0.182 52.279 52.037 0.100 0.000 1.060 31 A CB -0.279 18.796 19.000 0.125 0.000 1.137 31 A HN 1.017 nan 8.150 nan 0.000 0.542 32 A N 3.736 126.560 122.820 0.007 0.000 3.218 32 A HA 0.531 4.852 4.320 0.001 0.000 0.321 32 A C -0.202 177.374 177.584 -0.013 0.000 1.012 32 A CA -0.306 51.708 52.037 -0.037 0.000 0.948 32 A CB 0.002 18.922 19.000 -0.134 0.000 1.050 32 A HN 0.694 nan 8.150 nan 0.000 0.492 33 D N -0.366 120.043 120.400 0.014 0.000 2.938 33 D HA 0.272 4.913 4.640 0.001 0.000 0.369 33 D C -0.570 175.699 176.300 -0.051 0.000 1.301 33 D CA -0.253 53.780 54.000 0.054 0.000 0.805 33 D CB 0.056 40.907 40.800 0.085 0.000 1.161 33 D HN 0.198 nan 8.370 nan 0.000 0.474 34 E N 0.142 120.269 120.200 -0.122 0.000 2.343 34 E HA 0.405 4.755 4.350 0.001 0.000 0.269 34 E C 0.065 176.301 176.600 -0.607 0.000 1.047 34 E CA -0.375 55.879 56.400 -0.243 0.000 0.874 34 E CB 1.066 30.693 29.700 -0.121 0.000 1.033 34 E HN 0.074 nan 8.360 nan 0.000 0.409 35 S N 0.980 116.252 115.700 -0.713 0.000 2.614 35 S HA 0.035 4.505 4.470 0.001 0.000 0.265 35 S C 1.165 175.471 174.600 -0.489 0.000 1.303 35 S CA -0.450 57.126 58.200 -1.040 0.000 1.000 35 S CB 0.815 63.689 63.200 -0.543 0.000 0.935 35 S HN 0.604 nan 8.310 nan 0.000 0.551 36 T N 2.075 116.452 114.554 -0.295 0.000 2.760 36 T HA -0.134 4.217 4.350 0.001 0.000 0.269 36 T C 1.970 176.629 174.700 -0.068 0.000 1.047 36 T CA 1.614 63.673 62.100 -0.069 0.000 1.139 36 T CB -0.640 68.255 68.868 0.045 0.000 0.855 36 T HN 0.810 nan 8.240 nan 0.000 0.471 37 G N 0.505 109.246 108.800 -0.097 0.000 2.430 37 G HA2 -0.079 3.881 3.960 0.001 0.000 0.216 37 G HA3 -0.079 3.881 3.960 0.001 0.000 0.216 37 G C 1.819 176.669 174.900 -0.083 0.000 1.146 37 G CA 0.718 45.770 45.100 -0.080 0.000 0.793 37 G HN 0.514 nan 8.290 nan 0.000 0.537 38 S N 0.451 116.081 115.700 -0.115 0.000 2.362 38 S HA -0.036 4.435 4.470 0.001 0.000 0.221 38 S C 2.145 176.713 174.600 -0.054 0.000 1.032 38 S CA 0.596 58.743 58.200 -0.088 0.000 0.973 38 S CB -0.153 62.972 63.200 -0.124 0.000 0.849 38 S HN 0.222 nan 8.310 nan 0.000 0.465 39 I N 2.279 122.808 120.570 -0.069 0.000 2.394 39 I HA -0.065 4.106 4.170 0.001 0.000 0.251 39 I C 2.255 178.374 176.117 0.002 0.000 1.136 39 I CA 0.631 61.915 61.300 -0.026 0.000 1.425 39 I CB -0.693 37.302 38.000 -0.008 0.000 1.079 39 I HN 0.215 nan 8.210 nan 0.000 0.425 40 A N 0.015 122.839 122.820 0.007 0.000 1.933 40 A HA -0.275 4.045 4.320 0.001 0.000 0.218 40 A C 2.429 180.060 177.584 0.078 0.000 1.175 40 A CA 1.964 54.024 52.037 0.038 0.000 0.628 40 A CB -0.655 18.359 19.000 0.023 0.000 0.814 40 A HN 0.472 nan 8.150 nan 0.000 0.444 41 K N -0.757 119.693 120.400 0.083 0.000 2.002 41 K HA -0.196 4.125 4.320 0.001 0.000 0.209 41 K C 2.178 178.847 176.600 0.115 0.000 1.048 41 K CA 1.368 57.770 56.287 0.192 0.000 0.930 41 K CB -0.172 32.420 32.500 0.153 0.000 0.714 41 K HN 0.215 nan 8.250 nan 0.000 0.438 42 R N 0.896 121.422 120.500 0.042 0.000 2.127 42 R HA -0.121 4.219 4.340 0.001 0.000 0.238 42 R C 2.327 178.615 176.300 -0.020 0.000 1.134 42 R CA 1.131 57.227 56.100 -0.006 0.000 0.975 42 R CB -0.879 29.397 30.300 -0.041 0.000 0.865 42 R HN 0.361 nan 8.270 nan 0.000 0.447 43 L N 0.302 121.527 121.223 0.002 0.000 2.005 43 L HA -0.173 4.168 4.340 0.001 0.000 0.207 43 L C 2.301 179.159 176.870 -0.020 0.000 1.072 43 L CA 1.323 56.170 54.840 0.011 0.000 0.744 43 L CB -0.497 41.592 42.059 0.050 0.000 0.895 43 L HN 0.063 nan 8.230 nan 0.000 0.433 44 Q N -0.220 119.582 119.800 0.003 0.000 2.291 44 Q HA -0.108 4.232 4.340 0.001 0.000 0.206 44 Q C 2.291 178.229 176.000 -0.104 0.000 0.976 44 Q CA 1.133 56.915 55.803 -0.034 0.000 0.875 44 Q CB -0.166 28.583 28.738 0.019 0.000 0.927 44 Q HN 0.334 nan 8.270 nan 0.000 0.450 45 S N 0.305 115.947 115.700 -0.098 0.000 2.447 45 S HA -0.053 4.417 4.470 0.001 0.000 0.233 45 S C 1.407 175.949 174.600 -0.097 0.000 1.006 45 S CA 1.040 59.167 58.200 -0.121 0.000 0.957 45 S CB -0.143 63.006 63.200 -0.084 0.000 0.773 45 S HN 0.624 nan 8.310 nan 0.000 0.507 46 I N -3.161 117.356 120.570 -0.088 0.000 3.833 46 I HA 0.574 4.744 4.170 0.001 0.000 0.328 46 I C 0.960 176.997 176.117 -0.133 0.000 1.554 46 I CA -0.068 61.172 61.300 -0.100 0.000 1.116 46 I CB -0.034 37.912 38.000 -0.089 0.000 1.182 46 I HN 0.185 nan 8.210 nan 0.000 0.459 47 G N 1.400 110.131 108.800 -0.115 0.000 2.162 47 G HA2 -0.263 3.698 3.960 0.001 0.000 0.260 47 G HA3 -0.263 3.698 3.960 0.001 0.000 0.260 47 G C 0.216 175.043 174.900 -0.122 0.000 0.976 47 G CA 0.570 45.603 45.100 -0.112 0.000 0.655 47 G HN 0.504 nan 8.290 nan 0.000 0.533 48 T N 0.778 115.250 114.554 -0.136 0.000 2.909 48 T HA 0.534 4.885 4.350 0.001 0.000 0.289 48 T C 0.125 174.800 174.700 -0.042 0.000 1.005 48 T CA -0.303 61.719 62.100 -0.130 0.000 1.084 48 T CB 2.033 70.790 68.868 -0.186 0.000 0.975 48 T HN 0.335 nan 8.240 nan 0.000 0.509 49 E N 2.130 122.319 120.200 -0.018 0.000 2.231 49 E HA 0.149 4.500 4.350 0.001 0.000 0.277 49 E C 0.090 176.719 176.600 0.049 0.000 0.999 49 E CA -0.665 55.744 56.400 0.016 0.000 0.827 49 E CB 0.894 30.599 29.700 0.009 0.000 1.101 49 E HN 0.468 nan 8.360 nan 0.000 0.393 50 N N 2.089 120.823 118.700 0.056 0.000 2.483 50 N HA 0.036 4.776 4.740 0.001 0.000 0.264 50 N C -1.218 174.336 175.510 0.073 0.000 1.197 50 N CA 0.823 53.916 53.050 0.070 0.000 0.927 50 N CB 0.634 39.156 38.487 0.058 0.000 1.065 50 N HN 0.344 nan 8.380 nan 0.000 0.461 51 T N 1.911 116.523 114.554 0.096 0.000 2.886 51 T HA 0.035 4.386 4.350 0.001 0.000 0.330 51 T C 0.848 175.620 174.700 0.121 0.000 1.488 51 T CA -0.672 61.485 62.100 0.094 0.000 1.054 51 T CB 1.655 70.575 68.868 0.086 0.000 1.348 51 T HN 0.546 nan 8.240 nan 0.000 0.489 52 E N 0.589 120.856 120.200 0.112 0.000 2.110 52 E HA -0.212 4.138 4.350 0.001 0.000 0.193 52 E C 1.668 178.359 176.600 0.152 0.000 0.988 52 E CA 1.602 58.080 56.400 0.130 0.000 0.804 52 E CB 0.170 29.935 29.700 0.108 0.000 0.745 52 E HN 0.591 nan 8.360 nan 0.000 0.458 53 E N 0.896 121.179 120.200 0.139 0.000 2.047 53 E HA -0.166 4.184 4.350 0.001 0.000 0.191 53 E C 1.616 178.356 176.600 0.233 0.000 0.987 53 E CA 1.829 58.325 56.400 0.161 0.000 0.799 53 E CB -0.209 29.556 29.700 0.109 0.000 0.752 53 E HN 0.214 nan 8.360 nan 0.000 0.449 54 N N 0.178 119.014 118.700 0.226 0.000 2.166 54 N HA -0.096 4.645 4.740 0.001 0.000 0.186 54 N C 1.694 177.415 175.510 0.352 0.000 1.019 54 N CA 1.244 54.491 53.050 0.329 0.000 0.856 54 N CB -0.145 38.512 38.487 0.283 0.000 0.993 54 N HN 0.163 nan 8.380 nan 0.000 0.426 55 R N 0.205 120.862 120.500 0.262 0.000 2.062 55 R HA 0.077 4.418 4.340 0.001 0.000 0.229 55 R C 2.125 178.573 176.300 0.247 0.000 1.128 55 R CA 0.582 56.826 56.100 0.240 0.000 0.960 55 R CB -0.170 30.248 30.300 0.197 0.000 0.855 55 R HN 0.124 nan 8.270 nan 0.000 0.432 56 R N 0.801 121.461 120.500 0.266 0.000 2.080 56 R HA -0.161 4.179 4.340 0.001 0.000 0.236 56 R C 2.043 178.531 176.300 0.313 0.000 1.137 56 R CA 1.629 57.918 56.100 0.315 0.000 0.943 56 R CB -0.722 29.735 30.300 0.261 0.000 0.846 56 R HN 0.149 nan 8.270 nan 0.000 0.431 57 F N 0.386 120.428 119.950 0.153 0.000 2.069 57 F HA -0.270 4.258 4.527 0.001 0.000 0.298 57 F C 2.338 178.096 175.800 -0.070 0.000 1.113 57 F CA 1.988 60.044 58.000 0.093 0.000 1.214 57 F CB -0.955 38.138 39.000 0.155 0.000 0.978 57 F HN 0.137 nan 8.300 nan 0.000 0.474 58 Y N 0.493 120.701 120.300 -0.153 0.000 2.151 58 Y HA -0.326 4.224 4.550 0.001 0.000 0.284 58 Y C 2.486 178.121 175.900 -0.442 0.000 1.166 58 Y CA 1.725 59.495 58.100 -0.550 0.000 1.163 58 Y CB -0.250 37.877 38.460 -0.554 0.000 0.974 58 Y HN -0.097 nan 8.280 nan 0.000 0.511 59 R N 0.357 120.626 120.500 -0.385 0.000 2.115 59 R HA -0.161 4.180 4.340 0.001 0.000 0.230 59 R C 2.332 178.237 176.300 -0.658 0.000 1.111 59 R CA 1.594 57.379 56.100 -0.525 0.000 0.976 59 R CB -0.563 29.546 30.300 -0.319 0.000 0.870 59 R HN 0.541 nan 8.270 nan 0.000 0.445 60 Q N -0.179 119.322 119.800 -0.497 0.000 2.230 60 Q HA -0.077 4.264 4.340 0.001 0.000 0.202 60 Q C 1.705 177.394 176.000 -0.518 0.000 0.963 60 Q CA 0.718 56.259 55.803 -0.436 0.000 0.866 60 Q CB 0.003 28.642 28.738 -0.164 0.000 0.931 60 Q HN 0.248 nan 8.270 nan 0.000 0.452 61 L N 0.687 121.506 121.223 -0.673 0.000 1.990 61 L HA -0.220 4.120 4.340 0.001 0.000 0.213 61 L C 1.957 178.530 176.870 -0.495 0.000 1.072 61 L CA 1.710 56.176 54.840 -0.624 0.000 0.755 61 L CB -1.016 40.591 42.059 -0.755 0.000 0.889 61 L HN 0.336 nan 8.230 nan 0.000 0.432 62 L N -0.670 120.151 121.223 -0.669 0.000 1.988 62 L HA -0.184 4.156 4.340 0.001 0.000 0.207 62 L C 2.681 179.358 176.870 -0.322 0.000 1.071 62 L CA 1.114 55.531 54.840 -0.705 0.000 0.744 62 L CB -2.160 39.300 42.059 -0.997 0.000 0.893 62 L HN 0.205 nan 8.230 nan 0.000 0.433 63 L N 0.055 121.050 121.223 -0.380 0.000 2.197 63 L HA -0.198 4.142 4.340 0.001 0.000 0.215 63 L C 2.143 178.933 176.870 -0.133 0.000 1.095 63 L CA 2.086 56.768 54.840 -0.264 0.000 0.764 63 L CB -1.423 40.368 42.059 -0.446 0.000 0.897 63 L HN 0.556 nan 8.230 nan 0.000 0.436 64 T N -4.238 110.239 114.554 -0.129 0.000 3.134 64 T HA 0.529 4.879 4.350 0.001 0.000 0.260 64 T C 0.777 175.465 174.700 -0.021 0.000 1.027 64 T CA 0.086 62.149 62.100 -0.062 0.000 0.913 64 T CB -0.183 68.643 68.868 -0.070 0.000 1.046 64 T HN 0.183 nan 8.240 nan 0.000 0.553 65 A N 2.711 125.546 122.820 0.026 0.000 2.547 65 A HA 0.371 4.691 4.320 0.001 0.000 0.233 65 A C 0.516 178.108 177.584 0.014 0.000 1.067 65 A CA -0.219 51.852 52.037 0.057 0.000 0.763 65 A CB -0.443 18.654 19.000 0.161 0.000 1.007 65 A HN 0.785 nan 8.150 nan 0.000 0.506 66 D N 0.568 120.968 120.400 0.000 0.000 2.429 66 D HA 0.050 4.691 4.640 0.001 0.000 0.233 66 D C -0.139 176.150 176.300 -0.018 0.000 1.202 66 D CA 0.345 54.340 54.000 -0.008 0.000 0.879 66 D CB 0.261 41.056 40.800 -0.008 0.000 1.212 66 D HN 0.451 nan 8.370 nan 0.000 0.465 67 D N -0.569 119.824 120.400 -0.011 0.000 2.403 67 D HA -0.082 4.559 4.640 0.001 0.000 0.227 67 D C 1.455 177.743 176.300 -0.020 0.000 0.995 67 D CA 0.515 54.508 54.000 -0.012 0.000 0.928 67 D CB 0.019 40.816 40.800 -0.005 0.000 0.887 67 D HN 0.361 nan 8.370 nan 0.000 0.529 68 R N -0.329 120.153 120.500 -0.030 0.000 2.189 68 R HA 0.017 4.357 4.340 0.001 0.000 0.218 68 R C 1.749 178.018 176.300 -0.052 0.000 1.074 68 R CA 0.349 56.428 56.100 -0.035 0.000 0.991 68 R CB 0.037 30.314 30.300 -0.039 0.000 0.883 68 R HN 0.150 nan 8.270 nan 0.000 0.457 69 V N 1.678 121.548 119.914 -0.073 0.000 2.719 69 V HA -0.168 3.953 4.120 0.001 0.000 0.252 69 V C 1.302 177.371 176.094 -0.043 0.000 1.065 69 V CA 1.347 63.587 62.300 -0.100 0.000 1.086 69 V CB -0.476 31.246 31.823 -0.169 0.000 0.700 69 V HN 0.290 nan 8.190 nan 0.000 0.467 70 N N 1.190 119.877 118.700 -0.022 0.000 2.037 70 N HA -0.156 4.585 4.740 0.001 0.000 0.196 70 N C -0.501 175.007 175.510 -0.002 0.000 1.034 70 N CA 2.240 55.287 53.050 -0.006 0.000 0.861 70 N CB -1.722 36.763 38.487 -0.003 0.000 1.039 70 N HN 0.417 nan 8.380 nan 0.000 0.427 71 P HA 0.037 nan 4.420 nan 0.000 0.228 71 P C 0.573 177.881 177.300 0.013 0.000 1.151 71 P CA 0.927 64.029 63.100 0.003 0.000 0.770 71 P CB 0.021 31.722 31.700 0.002 0.000 0.786 72 C N -0.677 118.635 119.300 0.020 0.000 2.518 72 C HA 0.187 4.647 4.460 0.001 0.000 0.283 72 C C 1.349 176.388 174.990 0.081 0.000 1.351 72 C CA -0.173 58.887 59.018 0.070 0.000 1.745 72 C CB -0.579 27.193 27.740 0.054 0.000 2.107 72 C HN 0.084 nan 8.230 nan 0.000 0.502 73 I N 2.560 123.157 120.570 0.045 0.000 2.308 73 I HA 0.204 4.375 4.170 0.001 0.000 0.293 73 I C 1.426 177.531 176.117 -0.019 0.000 1.078 73 I CA 0.327 61.646 61.300 0.032 0.000 1.292 73 I CB -0.100 37.940 38.000 0.065 0.000 1.423 73 I HN 0.327 nan 8.210 nan 0.000 0.493 74 G N 4.911 113.659 108.800 -0.086 0.000 2.539 74 G HA2 0.334 4.295 3.960 0.001 0.000 0.215 74 G HA3 0.334 4.295 3.960 0.001 0.000 0.215 74 G C 0.633 175.480 174.900 -0.088 0.000 1.141 74 G CA 0.390 45.428 45.100 -0.103 0.000 0.806 74 G HN 0.742 nan 8.290 nan 0.000 0.533 75 G N -1.430 107.327 108.800 -0.072 0.000 2.673 75 G HA2 0.483 4.443 3.960 0.001 0.000 0.292 75 G HA3 0.483 4.443 3.960 0.001 0.000 0.292 75 G C -2.096 172.883 174.900 0.131 0.000 1.450 75 G CA -0.387 44.742 45.100 0.047 0.000 0.837 75 G HN 0.392 nan 8.290 nan 0.000 0.505 76 V N 1.377 121.427 119.914 0.228 0.000 2.638 76 V HA 0.491 4.611 4.120 0.001 0.000 0.306 76 V C -0.185 175.978 176.094 0.114 0.000 1.052 76 V CA -0.645 61.731 62.300 0.127 0.000 0.885 76 V CB 1.717 33.549 31.823 0.016 0.000 0.999 76 V HN 0.682 nan 8.190 nan 0.000 0.424 77 I N 5.518 126.140 120.570 0.088 0.000 2.315 77 I HA 0.438 4.609 4.170 0.001 0.000 0.291 77 I C -0.362 175.722 176.117 -0.056 0.000 1.006 77 I CA -0.167 61.121 61.300 -0.020 0.000 1.265 77 I CB 1.081 39.120 38.000 0.066 0.000 1.387 77 I HN 0.357 nan 8.210 nan 0.000 0.475 78 L N 5.306 126.459 121.223 -0.117 0.000 2.313 78 L HA 0.532 4.873 4.340 0.001 0.000 0.268 78 L C -0.451 176.434 176.870 0.025 0.000 1.010 78 L CA -0.772 54.033 54.840 -0.059 0.000 0.814 78 L CB 1.891 43.882 42.059 -0.113 0.000 1.304 78 L HN 0.385 nan 8.230 nan 0.000 0.441 79 F N -0.594 119.317 119.950 -0.065 0.000 2.408 79 F HA 0.247 4.774 4.527 0.001 0.000 0.325 79 F C 1.339 177.163 175.800 0.040 0.000 1.082 79 F CA -0.272 57.724 58.000 -0.007 0.000 1.032 79 F CB 0.907 39.926 39.000 0.031 0.000 1.259 79 F HN 0.504 nan 8.300 nan 0.000 0.503 80 H N 1.204 119.765 119.070 -0.847 0.000 2.353 80 H HA -0.166 4.391 4.556 0.001 0.000 0.298 80 H C 2.108 177.369 175.328 -0.113 0.000 1.103 80 H CA 2.527 58.314 56.048 -0.435 0.000 1.293 80 H CB -0.029 29.441 29.762 -0.487 0.000 1.372 80 H HN 0.800 nan 8.280 nan 0.000 0.501 81 E N -0.711 119.404 120.200 -0.140 0.000 2.012 81 E HA -0.203 4.147 4.350 0.001 0.000 0.197 81 E C 1.959 178.667 176.600 0.181 0.000 1.007 81 E CA 2.197 58.683 56.400 0.144 0.000 0.816 81 E CB -0.160 29.729 29.700 0.314 0.000 0.762 81 E HN 0.573 nan 8.360 nan 0.000 0.451 82 T N 1.833 116.514 114.554 0.211 0.000 2.803 82 T HA -0.195 4.155 4.350 0.001 0.000 0.269 82 T C 1.792 176.594 174.700 0.169 0.000 1.052 82 T CA 1.179 63.426 62.100 0.245 0.000 1.136 82 T CB -0.340 68.651 68.868 0.206 0.000 0.864 82 T HN 0.170 nan 8.240 nan 0.000 0.467 83 L N 0.202 121.394 121.223 -0.051 0.000 2.261 83 L HA -0.048 4.293 4.340 0.001 0.000 0.216 83 L C 1.187 177.763 176.870 -0.490 0.000 1.114 83 L CA 1.562 56.222 54.840 -0.300 0.000 0.777 83 L CB -0.580 41.161 42.059 -0.530 0.000 0.910 83 L HN 0.300 nan 8.230 nan 0.000 0.440 84 Y N -1.312 118.952 120.300 -0.060 0.000 2.467 84 Y HA 0.318 4.868 4.550 0.001 0.000 0.250 84 Y C 0.904 176.750 175.900 -0.091 0.000 1.155 84 Y CA -0.586 57.467 58.100 -0.079 0.000 1.249 84 Y CB -0.024 38.370 38.460 -0.110 0.000 1.146 84 Y HN 0.222 nan 8.280 nan 0.000 0.524 85 Q N 0.727 120.513 119.800 -0.022 0.000 2.221 85 Q HA 0.374 4.714 4.340 0.001 0.000 0.242 85 Q C -0.499 175.090 176.000 -0.685 0.000 0.940 85 Q CA -0.550 55.106 55.803 -0.245 0.000 0.896 85 Q CB 1.550 30.207 28.738 -0.136 0.000 1.226 85 Q HN 0.132 nan 8.270 nan 0.000 0.463 86 K N 0.153 120.151 120.400 -0.670 0.000 2.221 86 K HA 0.648 4.968 4.320 0.001 0.000 0.243 86 K C -0.898 175.248 176.600 -0.758 0.000 0.968 86 K CA -0.613 55.292 56.287 -0.637 0.000 0.846 86 K CB 1.736 34.075 32.500 -0.269 0.000 1.141 86 K HN 0.638 nan 8.250 nan 0.000 0.434 87 A N 0.855 123.415 122.820 -0.433 0.000 2.271 87 A HA 0.139 4.460 4.320 0.001 0.000 0.288 87 A C 0.174 177.741 177.584 -0.028 0.000 1.094 87 A CA -0.324 51.666 52.037 -0.079 0.000 0.828 87 A CB 0.194 19.275 19.000 0.135 0.000 1.091 87 A HN 0.813 nan 8.150 nan 0.000 0.493 88 D N 0.245 120.676 120.400 0.052 0.000 2.228 88 D HA -0.155 4.485 4.640 0.001 0.000 0.203 88 D C 1.037 177.360 176.300 0.039 0.000 0.988 88 D CA 2.026 56.065 54.000 0.065 0.000 0.864 88 D CB -0.195 40.674 40.800 0.115 0.000 0.928 88 D HN 0.741 nan 8.370 nan 0.000 0.469 89 D N -1.597 118.822 120.400 0.032 0.000 2.355 89 D HA 0.124 4.764 4.640 0.001 0.000 0.218 89 D C 1.609 177.913 176.300 0.006 0.000 1.004 89 D CA 0.877 54.891 54.000 0.023 0.000 0.880 89 D CB -0.120 40.696 40.800 0.027 0.000 0.911 89 D HN 0.215 nan 8.370 nan 0.000 0.528 90 G N -0.109 108.683 108.800 -0.012 0.000 2.195 90 G HA2 -0.286 3.674 3.960 0.001 0.000 0.224 90 G HA3 -0.286 3.674 3.960 0.001 0.000 0.224 90 G C 0.205 175.082 174.900 -0.039 0.000 0.990 90 G CA -0.309 44.774 45.100 -0.028 0.000 0.639 90 G HN 0.379 nan 8.290 nan 0.000 0.514 91 R N 1.349 121.833 120.500 -0.027 0.000 2.347 91 R HA 0.407 4.747 4.340 0.001 0.000 0.304 91 R C -2.461 173.808 176.300 -0.051 0.000 1.072 91 R CA -1.572 54.517 56.100 -0.019 0.000 0.980 91 R CB 0.590 30.899 30.300 0.015 0.000 0.986 91 R HN 0.133 nan 8.270 nan 0.000 0.448 92 P HA -0.079 nan 4.420 nan 0.000 0.267 92 P C 0.280 177.589 177.300 0.016 0.000 1.200 92 P CA 0.075 63.120 63.100 -0.090 0.000 0.772 92 P CB 0.359 32.028 31.700 -0.053 0.000 0.855 93 F N 3.284 123.197 119.950 -0.061 0.000 2.120 93 F HA -0.116 4.411 4.527 0.001 0.000 0.300 93 F C -0.512 175.240 175.800 -0.080 0.000 1.095 93 F CA 1.633 59.589 58.000 -0.073 0.000 1.249 93 F CB -2.704 36.245 39.000 -0.085 0.000 0.995 93 F HN 0.438 nan 8.300 nan 0.000 0.480 94 P HA -0.189 nan 4.420 nan 0.000 0.218 94 P C 1.687 179.001 177.300 0.022 0.000 1.149 94 P CA 1.520 64.627 63.100 0.012 0.000 0.817 94 P CB -0.155 31.518 31.700 -0.045 0.000 0.785 95 Q N -0.071 119.749 119.800 0.034 0.000 2.016 95 Q HA -0.132 4.208 4.340 0.001 0.000 0.200 95 Q C 1.879 177.902 176.000 0.038 0.000 0.978 95 Q CA 1.829 57.649 55.803 0.028 0.000 0.833 95 Q CB -0.727 28.024 28.738 0.022 0.000 0.895 95 Q HN -0.032 nan 8.270 nan 0.000 0.427 96 V N 1.386 121.339 119.914 0.064 0.000 2.252 96 V HA -0.333 3.787 4.120 0.001 0.000 0.249 96 V C 2.407 178.517 176.094 0.027 0.000 1.056 96 V CA 2.109 64.443 62.300 0.056 0.000 1.022 96 V CB -0.686 31.197 31.823 0.099 0.000 0.641 96 V HN 0.429 nan 8.190 nan 0.000 0.445 97 I N -0.385 120.196 120.570 0.018 0.000 2.118 97 I HA -0.321 3.849 4.170 0.001 0.000 0.241 97 I C 2.564 178.689 176.117 0.014 0.000 1.070 97 I CA 1.920 63.220 61.300 0.001 0.000 1.327 97 I CB -0.505 37.487 38.000 -0.012 0.000 1.034 97 I HN 0.270 nan 8.210 nan 0.000 0.405 98 K N 0.273 120.683 120.400 0.018 0.000 2.209 98 K HA -0.102 4.219 4.320 0.001 0.000 0.204 98 K C 2.190 178.800 176.600 0.017 0.000 1.048 98 K CA 1.281 57.580 56.287 0.020 0.000 0.940 98 K CB -0.106 32.406 32.500 0.019 0.000 0.729 98 K HN 0.188 nan 8.250 nan 0.000 0.451 99 S N 0.839 116.549 115.700 0.017 0.000 2.428 99 S HA -0.027 4.443 4.470 0.001 0.000 0.230 99 S C 1.257 175.865 174.600 0.012 0.000 1.014 99 S CA 0.964 59.173 58.200 0.015 0.000 0.957 99 S CB 0.091 63.301 63.200 0.016 0.000 0.784 99 S HN 0.269 nan 8.310 nan 0.000 0.499 100 K N 0.335 120.742 120.400 0.012 0.000 2.444 100 K HA 0.217 4.537 4.320 0.001 0.000 0.193 100 K C 1.148 177.754 176.600 0.009 0.000 1.024 100 K CA 0.483 56.776 56.287 0.009 0.000 1.077 100 K CB 0.283 32.789 32.500 0.009 0.000 0.833 100 K HN 0.373 nan 8.250 nan 0.000 0.517 101 G N 1.027 109.834 108.800 0.011 0.000 2.157 101 G HA2 -0.207 3.754 3.960 0.001 0.000 0.239 101 G HA3 -0.207 3.754 3.960 0.001 0.000 0.239 101 G C 0.286 175.193 174.900 0.012 0.000 0.982 101 G CA -0.279 44.827 45.100 0.010 0.000 0.650 101 G HN 0.479 nan 8.290 nan 0.000 0.527 102 G N -1.108 107.703 108.800 0.019 0.000 2.462 102 G HA2 0.691 4.651 3.960 0.001 0.000 0.319 102 G HA3 0.691 4.651 3.960 0.001 0.000 0.319 102 G C -0.151 174.780 174.900 0.053 0.000 1.171 102 G CA -0.085 45.031 45.100 0.028 0.000 0.920 102 G HN 0.869 nan 8.290 nan 0.000 0.499 103 V N 0.281 120.248 119.914 0.088 0.000 2.539 103 V HA 0.320 4.440 4.120 0.001 0.000 0.292 103 V C 0.292 176.553 176.094 0.279 0.000 1.045 103 V CA -0.625 61.773 62.300 0.163 0.000 0.945 103 V CB 1.627 33.549 31.823 0.164 0.000 0.993 103 V HN 0.485 nan 8.190 nan 0.000 0.464 104 V N 3.362 123.375 119.914 0.165 0.000 2.546 104 V HA 0.701 4.821 4.120 0.001 0.000 0.284 104 V C 0.775 176.656 176.094 -0.356 0.000 1.050 104 V CA 0.100 62.397 62.300 -0.005 0.000 0.981 104 V CB 1.275 33.052 31.823 -0.076 0.000 0.990 104 V HN 1.022 nan 8.190 nan 0.000 0.474 105 G N 3.138 111.517 108.800 -0.702 0.000 2.498 105 G HA2 0.746 4.707 3.960 0.001 0.000 0.312 105 G HA3 0.746 4.707 3.960 0.001 0.000 0.312 105 G C -1.699 172.785 174.900 -0.694 0.000 1.230 105 G CA -0.545 43.663 45.100 -1.486 0.000 0.968 105 G HN 0.593 nan 8.290 nan 0.000 0.481 106 I N -0.129 120.074 120.570 -0.611 0.000 2.607 106 I HA 0.426 4.596 4.170 0.001 0.000 0.290 106 I C -0.402 175.557 176.117 -0.264 0.000 1.129 106 I CA -1.105 59.934 61.300 -0.435 0.000 1.042 106 I CB 2.125 39.710 38.000 -0.692 0.000 1.242 106 I HN 0.378 nan 8.210 nan 0.000 0.421 107 K N 6.159 126.476 120.400 -0.138 0.000 2.322 107 K HA 0.375 4.695 4.320 0.001 0.000 0.283 107 K C 0.224 176.797 176.600 -0.045 0.000 1.042 107 K CA 0.064 56.325 56.287 -0.043 0.000 0.958 107 K CB 0.986 33.510 32.500 0.040 0.000 0.984 107 K HN 0.609 nan 8.250 nan 0.000 0.473 108 V N -0.064 119.853 119.914 0.004 0.000 3.253 108 V HA 0.149 4.269 4.120 0.001 0.000 0.320 108 V C -0.225 175.837 176.094 -0.053 0.000 1.442 108 V CA -0.333 62.023 62.300 0.094 0.000 1.097 108 V CB -0.399 31.611 31.823 0.311 0.000 1.008 108 V HN 0.760 nan 8.190 nan 0.000 0.463 109 D N -0.199 119.988 120.400 -0.355 0.000 2.217 109 D HA 0.389 5.030 4.640 0.001 0.000 0.248 109 D C 0.051 176.088 176.300 -0.438 0.000 1.008 109 D CA -0.700 52.806 54.000 -0.822 0.000 0.914 109 D CB 1.483 41.316 40.800 -1.611 0.000 1.182 109 D HN 0.130 nan 8.370 nan 0.000 0.451 110 K N 1.351 121.509 120.400 -0.403 0.000 2.969 110 K HA 0.451 4.772 4.320 0.001 0.000 0.222 110 K C 0.272 176.762 176.600 -0.182 0.000 1.172 110 K CA -0.331 55.837 56.287 -0.198 0.000 1.192 110 K CB 0.257 32.688 32.500 -0.116 0.000 1.111 110 K HN 0.737 nan 8.250 nan 0.000 0.457 111 G N 0.512 109.169 108.800 -0.238 0.000 2.781 111 G HA2 -0.238 3.722 3.960 0.001 0.000 0.683 111 G HA3 -0.238 3.722 3.960 0.001 0.000 0.683 111 G C -0.208 174.594 174.900 -0.164 0.000 1.390 111 G CA -0.523 44.472 45.100 -0.175 0.000 0.850 111 G HN 0.253 nan 8.290 nan 0.000 0.557 112 V N -1.589 118.258 119.914 -0.111 0.000 3.036 112 V HA 0.913 5.033 4.120 0.001 0.000 0.308 112 V C 1.003 177.072 176.094 -0.042 0.000 1.070 112 V CA 0.245 62.504 62.300 -0.069 0.000 1.056 112 V CB 1.250 33.044 31.823 -0.049 0.000 1.084 112 V HN 2.385 nan 8.190 nan 0.000 0.471 113 V N -1.477 118.426 119.914 -0.017 0.000 3.114 113 V HA 0.749 4.869 4.120 0.001 0.000 0.308 113 V C -3.049 173.046 176.094 0.001 0.000 1.168 113 V CA -2.482 59.813 62.300 -0.008 0.000 1.015 113 V CB 1.556 33.379 31.823 -0.000 0.000 1.050 113 V HN 0.804 nan 8.190 nan 0.000 0.433 114 P HA 0.421 nan 4.420 nan 0.000 0.271 114 P C -0.910 176.396 177.300 0.010 0.000 1.218 114 P CA -0.040 63.063 63.100 0.005 0.000 0.780 114 P CB 0.463 32.164 31.700 0.002 0.000 0.901 115 L N 2.000 123.230 121.223 0.012 0.000 2.298 115 L HA 0.533 4.874 4.340 0.001 0.000 0.284 115 L C 0.469 177.346 176.870 0.011 0.000 1.013 115 L CA -0.959 53.890 54.840 0.014 0.000 0.824 115 L CB 1.276 43.345 42.059 0.017 0.000 1.221 115 L HN 0.387 nan 8.230 nan 0.000 0.418 116 A N 2.323 125.149 122.820 0.010 0.000 2.425 116 A HA 0.521 4.841 4.320 0.001 0.000 0.249 116 A C 1.175 178.764 177.584 0.007 0.000 1.084 116 A CA 0.698 52.740 52.037 0.008 0.000 0.781 116 A CB 0.321 19.325 19.000 0.007 0.000 1.019 116 A HN 1.123 nan 8.150 nan 0.000 0.490 117 G N 1.129 109.932 108.800 0.005 0.000 2.176 117 G HA2 -0.167 3.794 3.960 0.001 0.000 0.253 117 G HA3 -0.167 3.794 3.960 0.001 0.000 0.253 117 G C 0.562 175.464 174.900 0.004 0.000 0.979 117 G CA 1.175 46.277 45.100 0.003 0.000 0.641 117 G HN 2.057 nan 8.290 nan 0.000 0.530 118 T N -2.489 112.070 114.554 0.009 0.000 2.910 118 T HA 0.543 4.894 4.350 0.001 0.000 0.279 118 T C 0.274 174.985 174.700 0.018 0.000 0.989 118 T CA 0.004 62.112 62.100 0.014 0.000 0.968 118 T CB 1.741 70.619 68.868 0.017 0.000 1.135 118 T HN 0.263 nan 8.240 nan 0.000 0.562 119 N N -0.140 118.578 118.700 0.029 0.000 3.229 119 N HA 0.343 5.083 4.740 0.001 0.000 0.275 119 N C 0.977 176.506 175.510 0.032 0.000 1.225 119 N CA 0.129 53.202 53.050 0.038 0.000 1.119 119 N CB -0.771 37.755 38.487 0.065 0.000 1.392 119 N HN 1.149 nan 8.380 nan 0.000 0.520 120 G N 1.448 110.261 108.800 0.022 0.000 2.198 120 G HA2 -0.270 3.690 3.960 0.001 0.000 0.260 120 G HA3 -0.270 3.690 3.960 0.001 0.000 0.260 120 G C -0.211 174.697 174.900 0.014 0.000 1.025 120 G CA 0.104 45.213 45.100 0.015 0.000 0.769 120 G HN 0.602 nan 8.290 nan 0.000 0.507 121 E N -0.016 120.194 120.200 0.017 0.000 2.314 121 E HA 0.634 4.984 4.350 0.001 0.000 0.262 121 E C 0.791 177.398 176.600 0.013 0.000 1.093 121 E CA 0.171 56.581 56.400 0.016 0.000 0.908 121 E CB 1.007 30.719 29.700 0.020 0.000 1.091 121 E HN 0.451 nan 8.360 nan 0.000 0.425 122 T N -2.031 112.531 114.554 0.013 0.000 2.831 122 T HA 0.606 4.956 4.350 0.001 0.000 0.287 122 T C -0.242 174.472 174.700 0.024 0.000 1.070 122 T CA -0.787 61.321 62.100 0.013 0.000 1.010 122 T CB 1.956 70.827 68.868 0.004 0.000 1.264 122 T HN 0.399 nan 8.240 nan 0.000 0.532 123 T N -0.687 113.886 114.554 0.032 0.000 2.812 123 T HA 0.685 5.036 4.350 0.001 0.000 0.294 123 T C -1.378 173.363 174.700 0.069 0.000 1.159 123 T CA -0.440 61.696 62.100 0.060 0.000 1.008 123 T CB 1.757 70.662 68.868 0.060 0.000 1.289 123 T HN 0.880 nan 8.240 nan 0.000 0.514 124 T N 2.270 116.910 114.554 0.144 0.000 2.887 124 T HA 0.604 4.954 4.350 0.001 0.000 0.288 124 T C -0.688 174.134 174.700 0.202 0.000 1.021 124 T CA -0.783 61.382 62.100 0.107 0.000 1.000 124 T CB 1.623 70.532 68.868 0.067 0.000 1.034 124 T HN 0.736 nan 8.240 nan 0.000 0.467 125 Q N 0.478 120.290 119.800 0.020 0.000 2.333 125 Q HA 0.773 5.114 4.340 0.001 0.000 0.266 125 Q C 0.486 176.434 176.000 -0.087 0.000 1.053 125 Q CA -1.028 54.822 55.803 0.077 0.000 0.890 125 Q CB 1.530 30.285 28.738 0.028 0.000 1.337 125 Q HN 0.879 nan 8.270 nan 0.000 0.474 126 G N -0.514 108.340 108.800 0.091 0.000 2.318 126 G HA2 -0.189 3.772 3.960 0.001 0.000 0.172 126 G HA3 -0.189 3.772 3.960 0.001 0.000 0.172 126 G C 0.486 175.596 174.900 0.350 0.000 1.002 126 G CA 0.049 45.181 45.100 0.053 0.000 0.697 126 G HN 0.492 nan 8.290 nan 0.000 0.483 127 L N 0.896 122.403 121.223 0.474 0.000 2.141 127 L HA 0.121 4.461 4.340 0.001 0.000 0.209 127 L C 0.532 177.516 176.870 0.190 0.000 1.094 127 L CA 0.785 55.827 54.840 0.337 0.000 0.763 127 L CB -0.236 41.959 42.059 0.226 0.000 0.908 127 L HN 0.111 nan 8.230 nan 0.000 0.437 128 D N 0.741 121.227 120.400 0.143 0.000 2.382 128 D HA 0.263 4.904 4.640 0.001 0.000 0.259 128 D C 1.093 177.438 176.300 0.074 0.000 1.224 128 D CA 1.072 55.124 54.000 0.087 0.000 0.894 128 D CB 0.860 41.696 40.800 0.061 0.000 1.127 128 D HN 0.296 nan 8.370 nan 0.000 0.487 129 G N 2.116 110.952 108.800 0.060 0.000 2.143 129 G HA2 -0.304 3.657 3.960 0.001 0.000 0.249 129 G HA3 -0.304 3.657 3.960 0.001 0.000 0.249 129 G C 1.095 176.029 174.900 0.056 0.000 0.981 129 G CA 0.153 45.277 45.100 0.041 0.000 0.665 129 G HN 0.520 nan 8.290 nan 0.000 0.528 130 L N 0.372 121.656 121.223 0.102 0.000 1.970 130 L HA -0.146 4.194 4.340 0.001 0.000 0.212 130 L C 2.994 179.920 176.870 0.094 0.000 1.071 130 L CA 2.328 57.253 54.840 0.141 0.000 0.751 130 L CB -0.716 41.463 42.059 0.201 0.000 0.889 130 L HN 0.378 nan 8.230 nan 0.000 0.432 131 S N -0.377 115.363 115.700 0.066 0.000 2.380 131 S HA -0.255 4.215 4.470 0.001 0.000 0.229 131 S C 1.733 176.344 174.600 0.018 0.000 1.043 131 S CA 1.775 60.000 58.200 0.042 0.000 1.038 131 S CB -0.233 62.984 63.200 0.028 0.000 0.872 131 S HN 0.411 nan 8.310 nan 0.000 0.456 132 E N 0.560 120.760 120.200 0.000 0.000 2.107 132 E HA 0.064 4.414 4.350 0.001 0.000 0.191 132 E C 2.269 178.818 176.600 -0.085 0.000 0.982 132 E CA 0.622 57.003 56.400 -0.032 0.000 0.809 132 E CB -0.081 29.600 29.700 -0.031 0.000 0.756 132 E HN 0.318 nan 8.360 nan 0.000 0.459 133 R N -0.307 120.130 120.500 -0.105 0.000 2.062 133 R HA -0.057 4.284 4.340 0.001 0.000 0.231 133 R C 2.322 178.397 176.300 -0.373 0.000 1.136 133 R CA 1.328 57.248 56.100 -0.301 0.000 0.948 133 R CB -0.635 29.554 30.300 -0.186 0.000 0.845 133 R HN 0.257 nan 8.270 nan 0.000 0.430 134 C N 0.142 119.440 119.300 -0.003 0.000 2.398 134 C HA -0.172 4.289 4.460 0.001 0.000 0.276 134 C C 2.896 177.942 174.990 0.093 0.000 1.222 134 C CA 0.985 60.112 59.018 0.182 0.000 1.746 134 C CB -1.006 26.837 27.740 0.172 0.000 2.039 134 C HN 0.632 nan 8.230 nan 0.000 0.470 135 A N -0.468 122.364 122.820 0.021 0.000 1.883 135 A HA -0.283 4.037 4.320 0.001 0.000 0.217 135 A C 2.036 179.624 177.584 0.007 0.000 1.186 135 A CA 2.332 54.379 52.037 0.016 0.000 0.624 135 A CB -0.763 18.236 19.000 -0.001 0.000 0.822 135 A HN 0.607 nan 8.150 nan 0.000 0.444 136 Q N -0.939 118.824 119.800 -0.063 0.000 2.084 136 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 136 Q C 1.776 177.800 176.000 0.040 0.000 0.978 136 Q CA 2.136 57.906 55.803 -0.056 0.000 0.844 136 Q CB -0.605 28.041 28.738 -0.153 0.000 0.898 136 Q HN 0.808 nan 8.270 nan 0.000 0.426 137 Y N -0.249 120.090 120.300 0.066 0.000 2.145 137 Y HA -0.254 4.296 4.550 0.001 0.000 0.286 137 Y C 2.270 178.167 175.900 -0.004 0.000 1.145 137 Y CA 1.063 59.178 58.100 0.024 0.000 1.148 137 Y CB -0.108 38.368 38.460 0.028 0.000 0.981 137 Y HN 0.084 nan 8.280 nan 0.000 0.507 138 K N 1.235 121.745 120.400 0.182 0.000 2.063 138 K HA -0.183 4.138 4.320 0.001 0.000 0.208 138 K C 1.648 178.289 176.600 0.069 0.000 1.048 138 K CA 1.657 58.005 56.287 0.102 0.000 0.928 138 K CB -0.170 32.380 32.500 0.084 0.000 0.713 138 K HN 0.147 nan 8.250 nan 0.000 0.442 139 K N 0.071 120.510 120.400 0.065 0.000 2.057 139 K HA -0.072 4.249 4.320 0.001 0.000 0.206 139 K C 0.683 177.308 176.600 0.041 0.000 1.050 139 K CA 1.426 57.741 56.287 0.046 0.000 0.935 139 K CB -0.054 32.470 32.500 0.040 0.000 0.715 139 K HN 0.144 nan 8.250 nan 0.000 0.439 140 D N 0.373 120.806 120.400 0.054 0.000 2.395 140 D HA 0.062 4.702 4.640 0.001 0.000 0.250 140 D C 0.188 176.473 176.300 -0.026 0.000 1.203 140 D CA 0.423 54.431 54.000 0.014 0.000 0.872 140 D CB -0.204 40.600 40.800 0.007 0.000 0.941 140 D HN 0.376 nan 8.370 nan 0.000 0.504 141 G N 0.447 109.247 108.800 -0.001 0.000 2.333 141 G HA2 -0.081 3.880 3.960 0.001 0.000 0.296 141 G HA3 -0.081 3.880 3.960 0.001 0.000 0.296 141 G C 0.130 175.012 174.900 -0.031 0.000 1.059 141 G CA 0.151 45.245 45.100 -0.009 0.000 1.050 141 G HN 0.587 nan 8.290 nan 0.000 0.508 142 A N -0.177 122.630 122.820 -0.021 0.000 2.332 142 A HA 0.725 5.045 4.320 0.001 0.000 0.300 142 A C 0.568 178.146 177.584 -0.010 0.000 1.153 142 A CA -0.159 51.831 52.037 -0.077 0.000 0.764 142 A CB 0.989 19.904 19.000 -0.142 0.000 1.174 142 A HN 0.173 nan 8.150 nan 0.000 0.467 143 D N 1.240 121.659 120.400 0.032 0.000 2.367 143 D HA 0.177 4.817 4.640 0.001 0.000 0.207 143 D C -0.133 176.295 176.300 0.213 0.000 1.034 143 D CA 1.067 55.141 54.000 0.123 0.000 0.861 143 D CB 0.371 41.262 40.800 0.152 0.000 0.943 143 D HN 0.617 nan 8.370 nan 0.000 0.515 144 F N -0.049 119.909 119.950 0.014 0.000 2.613 144 F HA 0.741 5.269 4.527 0.001 0.000 0.314 144 F C -1.372 174.452 175.800 0.041 0.000 1.075 144 F CA -1.352 56.662 58.000 0.024 0.000 0.945 144 F CB 1.416 40.421 39.000 0.009 0.000 1.310 144 F HN -0.220 nan 8.300 nan 0.000 0.467 145 A N 2.082 125.018 122.820 0.194 0.000 2.479 145 A HA 0.798 5.118 4.320 0.001 0.000 0.296 145 A C -1.619 176.177 177.584 0.353 0.000 1.121 145 A CA -1.022 51.105 52.037 0.150 0.000 0.743 145 A CB 2.076 21.239 19.000 0.272 0.000 1.323 145 A HN 0.926 nan 8.150 nan 0.000 0.415 146 K N 0.533 121.083 120.400 0.250 0.000 2.371 146 K HA 0.471 4.792 4.320 0.001 0.000 0.251 146 K C -2.105 174.524 176.600 0.049 0.000 0.934 146 K CA -0.473 55.942 56.287 0.214 0.000 0.798 146 K CB 1.787 34.364 32.500 0.127 0.000 1.204 146 K HN 0.741 nan 8.250 nan 0.000 0.427 147 W N 5.698 126.799 121.300 -0.332 0.000 2.884 147 W HA 0.333 4.993 4.660 0.000 0.000 0.336 147 W C -1.646 174.699 176.519 -0.290 0.000 1.038 147 W CA -0.611 56.398 57.345 -0.561 0.000 1.247 147 W CB 1.306 29.895 29.460 -1.452 0.000 1.351 147 W HN 0.657 nan 8.180 nan 0.000 0.446 148 R N 5.121 125.508 120.500 -0.187 0.000 2.255 148 R HA 0.591 4.931 4.340 0.001 0.000 0.326 148 R C -1.205 175.079 176.300 -0.025 0.000 0.986 148 R CA 0.010 56.074 56.100 -0.059 0.000 0.847 148 R CB 0.753 30.998 30.300 -0.092 0.000 1.111 148 R HN 0.414 nan 8.270 nan 0.000 0.452 149 C N 4.649 124.001 119.300 0.086 0.000 2.322 149 C HA 0.436 4.897 4.460 0.001 0.000 0.324 149 C C -0.346 174.664 174.990 0.032 0.000 1.284 149 C CA -0.742 58.331 59.018 0.090 0.000 1.606 149 C CB 1.318 29.137 27.740 0.130 0.000 2.251 149 C HN 0.550 nan 8.230 nan 0.000 0.502 150 V N 5.783 125.705 119.914 0.014 0.000 2.328 150 V HA 0.401 4.521 4.120 0.001 0.000 0.278 150 V C -0.099 175.998 176.094 0.005 0.000 1.021 150 V CA -0.167 62.135 62.300 0.003 0.000 0.838 150 V CB 0.680 32.497 31.823 -0.010 0.000 0.999 150 V HN 0.652 nan 8.190 nan 0.000 0.447 151 L N 4.512 125.736 121.223 0.002 0.000 2.358 151 L HA 0.711 5.051 4.340 0.001 0.000 0.268 151 L C -0.042 176.824 176.870 -0.007 0.000 1.032 151 L CA -0.196 54.643 54.840 -0.002 0.000 0.805 151 L CB 1.362 43.417 42.059 -0.007 0.000 1.253 151 L HN 0.544 nan 8.230 nan 0.000 0.452 152 K N 0.767 121.163 120.400 -0.007 0.000 2.527 152 K HA 0.600 4.921 4.320 0.001 0.000 0.260 152 K C -1.679 174.912 176.600 -0.014 0.000 0.937 152 K CA -0.547 55.736 56.287 -0.008 0.000 0.826 152 K CB 1.756 34.260 32.500 0.007 0.000 1.359 152 K HN 0.453 nan 8.250 nan 0.000 0.434 153 I N 2.491 123.042 120.570 -0.031 0.000 2.353 153 I HA 0.514 4.684 4.170 0.001 0.000 0.293 153 I C 0.540 176.670 176.117 0.022 0.000 0.992 153 I CA -0.377 60.894 61.300 -0.049 0.000 1.268 153 I CB 1.665 39.529 38.000 -0.226 0.000 1.387 153 I HN 0.778 nan 8.210 nan 0.000 0.478 154 G N 3.725 112.533 108.800 0.014 0.000 2.749 154 G HA2 0.266 4.227 3.960 0.001 0.000 0.300 154 G HA3 0.266 4.227 3.960 0.001 0.000 0.300 154 G C 0.132 175.009 174.900 -0.038 0.000 1.352 154 G CA -0.390 44.719 45.100 0.014 0.000 0.789 154 G HN 0.692 nan 8.290 nan 0.000 0.509 155 E N -1.640 118.488 120.200 -0.121 0.000 2.347 155 E HA -0.023 4.328 4.350 0.001 0.000 0.196 155 E C 0.780 177.149 176.600 -0.384 0.000 1.008 155 E CA 1.324 57.558 56.400 -0.277 0.000 0.852 155 E CB -0.122 29.346 29.700 -0.387 0.000 0.783 155 E HN 0.655 nan 8.360 nan 0.000 0.505 156 H N -0.008 119.074 119.070 0.020 0.000 2.916 156 H HA 0.195 4.752 4.556 0.001 0.000 0.262 156 H C -0.572 174.769 175.328 0.021 0.000 1.178 156 H CA 0.146 56.205 56.048 0.019 0.000 1.090 156 H CB 1.204 30.977 29.762 0.017 0.000 1.657 156 H HN 0.148 nan 8.280 nan 0.000 0.601 157 T N -0.553 114.056 114.554 0.091 0.000 2.887 157 T HA 0.381 4.732 4.350 0.001 0.000 0.288 157 T C -3.049 171.673 174.700 0.036 0.000 1.021 157 T CA -2.432 59.705 62.100 0.063 0.000 1.000 157 T CB 2.849 71.746 68.868 0.049 0.000 1.034 157 T HN -0.152 nan 8.240 nan 0.000 0.467 158 P HA 0.260 nan 4.420 nan 0.000 0.286 158 P C 0.013 177.340 177.300 0.046 0.000 1.269 158 P CA -0.319 62.800 63.100 0.032 0.000 0.787 158 P CB 1.004 32.712 31.700 0.014 0.000 0.920 159 S N 2.170 117.897 115.700 0.045 0.000 2.617 159 S HA 0.374 4.845 4.470 0.001 0.000 0.269 159 S C 1.640 176.258 174.600 0.030 0.000 1.292 159 S CA -0.023 58.203 58.200 0.044 0.000 1.010 159 S CB 0.747 63.970 63.200 0.039 0.000 0.944 159 S HN 0.502 nan 8.310 nan 0.000 0.536 160 A N 1.560 124.397 122.820 0.029 0.000 1.903 160 A HA -0.121 4.200 4.320 0.001 0.000 0.219 160 A C 2.074 179.666 177.584 0.014 0.000 1.191 160 A CA 1.932 53.981 52.037 0.020 0.000 0.638 160 A CB -1.239 17.773 19.000 0.020 0.000 0.823 160 A HN 1.014 nan 8.150 nan 0.000 0.451 161 L N -0.256 120.975 121.223 0.014 0.000 1.990 161 L HA -0.164 4.177 4.340 0.001 0.000 0.213 161 L C 2.751 179.628 176.870 0.012 0.000 1.072 161 L CA 2.576 57.423 54.840 0.012 0.000 0.755 161 L CB -1.032 41.034 42.059 0.013 0.000 0.889 161 L HN 0.391 nan 8.230 nan 0.000 0.432 162 A N -0.276 122.552 122.820 0.014 0.000 1.865 162 A HA -0.237 4.084 4.320 0.001 0.000 0.217 162 A C 2.292 179.880 177.584 0.007 0.000 1.191 162 A CA 2.364 54.409 52.037 0.014 0.000 0.623 162 A CB -1.019 17.991 19.000 0.017 0.000 0.826 162 A HN 0.549 nan 8.150 nan 0.000 0.444 163 I N -0.268 120.304 120.570 0.004 0.000 2.099 163 I HA -0.363 3.808 4.170 0.001 0.000 0.239 163 I C 2.814 178.920 176.117 -0.018 0.000 1.066 163 I CA 2.360 63.655 61.300 -0.008 0.000 1.324 163 I CB -0.450 37.546 38.000 -0.006 0.000 1.037 163 I HN 0.623 nan 8.210 nan 0.000 0.401 164 M N -0.185 119.408 119.600 -0.012 0.000 2.296 164 M HA -0.101 4.380 4.480 0.001 0.000 0.265 164 M C 1.877 178.165 176.300 -0.020 0.000 1.064 164 M CA 1.690 56.980 55.300 -0.017 0.000 1.109 164 M CB -0.499 32.098 32.600 -0.006 0.000 1.396 164 M HN -0.001 nan 8.290 nan 0.000 0.430 165 E N 1.393 121.588 120.200 -0.007 0.000 2.015 165 E HA -0.136 4.215 4.350 0.001 0.000 0.191 165 E C 1.772 178.367 176.600 -0.009 0.000 0.991 165 E CA 1.879 58.279 56.400 -0.001 0.000 0.802 165 E CB -0.458 29.250 29.700 0.014 0.000 0.759 165 E HN 0.625 nan 8.360 nan 0.000 0.447 166 N N 0.331 119.031 118.700 -0.001 0.000 2.104 166 N HA -0.189 4.551 4.740 0.001 0.000 0.190 166 N C 1.695 177.175 175.510 -0.049 0.000 1.024 166 N CA 1.505 54.559 53.050 0.006 0.000 0.853 166 N CB -0.325 38.172 38.487 0.017 0.000 1.008 166 N HN 0.294 nan 8.380 nan 0.000 0.424 167 A N 1.499 124.275 122.820 -0.072 0.000 1.902 167 A HA -0.151 4.169 4.320 0.001 0.000 0.217 167 A C 2.111 179.582 177.584 -0.190 0.000 1.181 167 A CA 1.223 53.184 52.037 -0.127 0.000 0.623 167 A CB -0.676 18.259 19.000 -0.108 0.000 0.818 167 A HN 0.339 nan 8.150 nan 0.000 0.443 168 N N 0.171 118.778 118.700 -0.156 0.000 2.188 168 N HA -0.142 4.598 4.740 0.001 0.000 0.184 168 N C 1.910 177.268 175.510 -0.254 0.000 1.018 168 N CA 1.874 54.796 53.050 -0.214 0.000 0.858 168 N CB -0.078 38.367 38.487 -0.069 0.000 0.989 168 N HN 0.453 nan 8.380 nan 0.000 0.426 169 V N -0.573 119.234 119.914 -0.178 0.000 2.515 169 V HA -0.109 4.012 4.120 0.001 0.000 0.250 169 V C 2.231 178.049 176.094 -0.460 0.000 1.058 169 V CA 1.083 63.243 62.300 -0.232 0.000 1.064 169 V CB -0.725 31.056 31.823 -0.071 0.000 0.675 169 V HN 0.137 nan 8.190 nan 0.000 0.461 170 L N 0.923 121.918 121.223 -0.381 0.000 1.994 170 L HA -0.038 4.302 4.340 0.001 0.000 0.208 170 L C 3.071 179.765 176.870 -0.293 0.000 1.071 170 L CA 1.872 56.501 54.840 -0.352 0.000 0.745 170 L CB -0.934 40.995 42.059 -0.217 0.000 0.892 170 L HN 0.417 nan 8.230 nan 0.000 0.431 171 A N -0.597 121.992 122.820 -0.385 0.000 2.019 171 A HA -0.165 4.155 4.320 0.001 0.000 0.219 171 A C 2.368 179.749 177.584 -0.340 0.000 1.164 171 A CA 1.227 52.996 52.037 -0.448 0.000 0.644 171 A CB -0.350 18.165 19.000 -0.809 0.000 0.805 171 A HN 0.245 nan 8.150 nan 0.000 0.449 172 R N -1.516 118.799 120.500 -0.310 0.000 2.055 172 R HA -0.090 4.250 4.340 0.001 0.000 0.226 172 R C 2.136 178.343 176.300 -0.155 0.000 1.135 172 R CA 1.656 57.685 56.100 -0.118 0.000 0.959 172 R CB -1.225 29.013 30.300 -0.103 0.000 0.854 172 R HN 0.753 nan 8.270 nan 0.000 0.431 173 Y N 1.413 121.433 120.300 -0.465 0.000 2.128 173 Y HA -0.224 4.327 4.550 0.001 0.000 0.284 173 Y C 2.121 177.899 175.900 -0.203 0.000 1.154 173 Y CA 1.503 59.323 58.100 -0.467 0.000 1.149 173 Y CB -0.605 37.256 38.460 -0.997 0.000 0.976 173 Y HN 0.055 nan 8.280 nan 0.000 0.505 174 A N -0.264 122.183 122.820 -0.621 0.000 1.877 174 A HA -0.215 4.105 4.320 0.001 0.000 0.216 174 A C 2.552 179.961 177.584 -0.292 0.000 1.186 174 A CA 2.095 53.782 52.037 -0.582 0.000 0.620 174 A CB -1.589 17.214 19.000 -0.328 0.000 0.822 174 A HN 0.566 nan 8.150 nan 0.000 0.443 175 S N -0.403 115.202 115.700 -0.158 0.000 2.365 175 S HA -0.170 4.301 4.470 0.001 0.000 0.225 175 S C 1.883 176.453 174.600 -0.050 0.000 1.039 175 S CA 1.720 59.893 58.200 -0.044 0.000 1.033 175 S CB -0.555 62.666 63.200 0.035 0.000 0.887 175 S HN 0.485 nan 8.310 nan 0.000 0.447 176 I N 0.450 120.979 120.570 -0.068 0.000 2.252 176 I HA -0.182 3.988 4.170 0.001 0.000 0.245 176 I C 2.600 178.696 176.117 -0.035 0.000 1.102 176 I CA 0.709 61.993 61.300 -0.027 0.000 1.385 176 I CB -0.606 37.403 38.000 0.015 0.000 1.064 176 I HN 0.410 nan 8.210 nan 0.000 0.414 177 C N 0.644 119.874 119.300 -0.116 0.000 2.413 177 C HA -0.197 4.263 4.460 0.001 0.000 0.278 177 C C 2.915 177.881 174.990 -0.041 0.000 1.224 177 C CA 1.097 60.060 59.018 -0.092 0.000 1.732 177 C CB -1.062 26.525 27.740 -0.254 0.000 2.050 177 C HN 0.512 nan 8.230 nan 0.000 0.463 178 Q N -0.371 119.395 119.800 -0.057 0.000 2.226 178 Q HA -0.248 4.092 4.340 0.001 0.000 0.204 178 Q C 2.082 178.082 176.000 -0.000 0.000 0.975 178 Q CA 1.275 57.074 55.803 -0.006 0.000 0.866 178 Q CB -0.314 28.435 28.738 0.018 0.000 0.915 178 Q HN 0.590 nan 8.270 nan 0.000 0.440 179 Q N 0.671 120.468 119.800 -0.005 0.000 2.291 179 Q HA -0.053 4.288 4.340 0.001 0.000 0.205 179 Q C 0.808 176.811 176.000 0.006 0.000 0.970 179 Q CA 1.063 56.865 55.803 -0.001 0.000 0.876 179 Q CB 0.193 28.932 28.738 0.001 0.000 0.935 179 Q HN 0.311 nan 8.270 nan 0.000 0.455 180 N N -1.557 117.152 118.700 0.015 0.000 2.187 180 N HA 0.168 4.909 4.740 0.001 0.000 0.212 180 N C -0.007 175.523 175.510 0.034 0.000 1.152 180 N CA 0.684 53.750 53.050 0.027 0.000 0.872 180 N CB 1.287 39.799 38.487 0.042 0.000 1.025 180 N HN 0.279 nan 8.380 nan 0.000 0.514 181 G N 1.563 110.381 108.800 0.030 0.000 2.149 181 G HA2 -0.236 3.725 3.960 0.001 0.000 0.235 181 G HA3 -0.236 3.725 3.960 0.001 0.000 0.235 181 G C -0.154 174.782 174.900 0.059 0.000 1.018 181 G CA -0.217 44.906 45.100 0.039 0.000 0.728 181 G HN 0.284 nan 8.290 nan 0.000 0.508 182 I N 0.774 121.381 120.570 0.060 0.000 2.406 182 I HA 0.454 4.624 4.170 0.001 0.000 0.290 182 I C 0.749 176.912 176.117 0.077 0.000 0.999 182 I CA -1.362 59.989 61.300 0.084 0.000 1.124 182 I CB 2.110 40.164 38.000 0.091 0.000 1.289 182 I HN 0.164 nan 8.210 nan 0.000 0.441 183 V N 6.564 126.551 119.914 0.121 0.000 2.455 183 V HA 0.501 4.621 4.120 0.001 0.000 0.273 183 V C -2.443 173.723 176.094 0.121 0.000 1.045 183 V CA -1.428 60.928 62.300 0.094 0.000 0.976 183 V CB 0.567 32.434 31.823 0.074 0.000 0.993 183 V HN 0.519 nan 8.190 nan 0.000 0.475 184 P HA 0.490 nan 4.420 nan 0.000 0.290 184 P C -0.608 176.765 177.300 0.122 0.000 1.276 184 P CA -0.482 62.626 63.100 0.014 0.000 0.808 184 P CB 1.717 33.160 31.700 -0.428 0.000 0.966 185 I N 3.313 124.062 120.570 0.298 0.000 2.307 185 I HA 0.154 4.325 4.170 0.001 0.000 0.289 185 I C 0.308 176.578 176.117 0.255 0.000 1.021 185 I CA -1.038 60.385 61.300 0.205 0.000 1.224 185 I CB 1.546 39.664 38.000 0.196 0.000 1.376 185 I HN 0.009 nan 8.210 nan 0.000 0.470 186 V N 6.732 126.725 119.914 0.132 0.000 2.415 186 V HA 0.024 4.144 4.120 0.001 0.000 0.267 186 V C 0.693 176.809 176.094 0.037 0.000 1.042 186 V CA -0.089 62.265 62.300 0.089 0.000 1.000 186 V CB 0.617 32.403 31.823 -0.062 0.000 1.015 186 V HN 0.720 nan 8.190 nan 0.000 0.478 187 E N 7.669 127.910 120.200 0.068 0.000 2.261 187 E HA 0.293 4.643 4.350 0.001 0.000 0.239 187 E C -2.540 174.076 176.600 0.028 0.000 0.991 187 E CA -2.008 54.416 56.400 0.040 0.000 0.847 187 E CB 0.994 30.726 29.700 0.054 0.000 1.223 187 E HN 0.472 nan 8.360 nan 0.000 0.446 188 P HA 0.088 nan 4.420 nan 0.000 0.266 188 P C -0.955 176.345 177.300 -0.000 0.000 1.586 188 P CA -0.057 63.036 63.100 -0.011 0.000 1.088 188 P CB 0.324 31.999 31.700 -0.042 0.000 1.584 189 E N 3.482 123.689 120.200 0.011 0.000 1.941 189 E HA 0.146 4.496 4.350 0.001 0.000 0.275 189 E C -0.412 176.191 176.600 0.005 0.000 1.113 189 E CA -0.725 55.683 56.400 0.014 0.000 0.878 189 E CB 0.316 30.026 29.700 0.017 0.000 1.070 189 E HN 0.257 nan 8.360 nan 0.000 0.399 190 I N 5.311 125.882 120.570 0.001 0.000 2.363 190 I HA 0.039 4.210 4.170 0.001 0.000 0.292 190 I C 0.490 176.600 176.117 -0.012 0.000 1.075 190 I CA 0.033 61.324 61.300 -0.015 0.000 1.333 190 I CB 0.414 38.396 38.000 -0.030 0.000 1.415 190 I HN 0.367 nan 8.210 nan 0.000 0.502 191 L N 9.392 130.606 121.223 -0.015 0.000 2.540 191 L HA 0.087 4.427 4.340 0.001 0.000 0.276 191 L C -0.931 175.925 176.870 -0.023 0.000 1.212 191 L CA -0.881 53.947 54.840 -0.019 0.000 0.893 191 L CB 0.252 42.304 42.059 -0.011 0.000 1.138 191 L HN 0.506 nan 8.230 nan 0.000 0.491 192 P HA -0.011 nan 4.420 nan 0.000 0.241 192 P C -0.172 176.886 177.300 -0.402 0.000 1.191 192 P CA 0.115 63.043 63.100 -0.285 0.000 0.771 192 P CB 0.126 31.478 31.700 -0.579 0.000 0.929 193 D N 0.435 120.719 120.400 -0.194 0.000 2.400 193 D HA 0.401 5.041 4.640 0.001 0.000 0.238 193 D C 1.123 177.459 176.300 0.059 0.000 1.157 193 D CA 1.492 55.461 54.000 -0.052 0.000 0.889 193 D CB 0.076 40.882 40.800 0.010 0.000 1.199 193 D HN 0.200 nan 8.370 nan 0.000 0.436 194 G N 1.099 109.947 108.800 0.081 0.000 2.541 194 G HA2 -0.042 3.919 3.960 0.001 0.000 0.686 194 G HA3 -0.042 3.919 3.960 0.001 0.000 0.686 194 G C -0.584 174.284 174.900 -0.053 0.000 1.286 194 G CA -0.233 44.923 45.100 0.093 0.000 0.894 194 G HN 0.636 nan 8.290 nan 0.000 0.575 195 D N -0.621 119.761 120.400 -0.030 0.000 2.501 195 D HA 0.064 4.705 4.640 0.001 0.000 0.226 195 D C 0.891 177.137 176.300 -0.089 0.000 1.198 195 D CA 0.047 53.999 54.000 -0.080 0.000 0.830 195 D CB -0.679 40.111 40.800 -0.016 0.000 1.014 195 D HN 0.890 nan 8.370 nan 0.000 0.496 196 H N 0.371 119.463 119.070 0.037 0.000 2.852 196 H HA 0.142 4.699 4.556 0.001 0.000 0.362 196 H C 0.077 175.429 175.328 0.039 0.000 1.122 196 H CA -0.090 55.975 56.048 0.027 0.000 1.419 196 H CB 0.786 30.556 29.762 0.013 0.000 1.401 196 H HN 0.067 nan 8.280 nan 0.000 0.609 197 D N 2.049 122.552 120.400 0.171 0.000 2.478 197 D HA -0.050 4.591 4.640 0.001 0.000 0.269 197 D C 1.317 177.666 176.300 0.082 0.000 1.232 197 D CA -0.838 53.245 54.000 0.139 0.000 1.059 197 D CB 0.939 41.851 40.800 0.186 0.000 1.104 197 D HN 0.474 nan 8.370 nan 0.000 0.566 198 L N -0.263 120.883 121.223 -0.129 0.000 2.093 198 L HA -0.105 4.235 4.340 0.001 0.000 0.208 198 L C 2.143 178.998 176.870 -0.024 0.000 1.085 198 L CA 1.655 56.365 54.840 -0.217 0.000 0.755 198 L CB -0.541 41.188 42.059 -0.550 0.000 0.904 198 L HN 0.282 nan 8.230 nan 0.000 0.435 199 K N -0.577 119.845 120.400 0.038 0.000 2.103 199 K HA -0.220 4.101 4.320 0.001 0.000 0.207 199 K C 2.317 178.970 176.600 0.089 0.000 1.048 199 K CA 1.355 57.685 56.287 0.072 0.000 0.930 199 K CB -0.225 32.321 32.500 0.077 0.000 0.716 199 K HN 0.186 nan 8.250 nan 0.000 0.444 200 R N 1.112 121.661 120.500 0.081 0.000 2.062 200 R HA -0.066 4.274 4.340 0.001 0.000 0.229 200 R C 2.453 178.778 176.300 0.041 0.000 1.128 200 R CA 1.452 57.593 56.100 0.068 0.000 0.960 200 R CB -1.165 29.180 30.300 0.076 0.000 0.855 200 R HN 0.283 nan 8.270 nan 0.000 0.432 201 C N 0.447 119.756 119.300 0.016 0.000 2.413 201 C HA -0.069 4.391 4.460 0.001 0.000 0.277 201 C C 2.613 177.603 174.990 -0.000 0.000 1.265 201 C CA 1.326 60.307 59.018 -0.063 0.000 1.752 201 C CB -0.861 26.900 27.740 0.035 0.000 1.998 201 C HN 0.626 nan 8.230 nan 0.000 0.489 202 Q N -1.581 118.243 119.800 0.041 0.000 2.083 202 Q HA -0.189 4.152 4.340 0.001 0.000 0.198 202 Q C 2.066 178.103 176.000 0.062 0.000 0.969 202 Q CA 1.756 57.587 55.803 0.046 0.000 0.838 202 Q CB -0.454 28.316 28.738 0.053 0.000 0.900 202 Q HN 0.880 nan 8.270 nan 0.000 0.436 203 Y N 0.342 120.635 120.300 -0.011 0.000 2.181 203 Y HA -0.242 4.308 4.550 0.001 0.000 0.288 203 Y C 1.909 177.799 175.900 -0.016 0.000 1.146 203 Y CA 1.592 59.688 58.100 -0.007 0.000 1.164 203 Y CB -0.169 38.289 38.460 -0.004 0.000 0.982 203 Y HN -0.073 nan 8.280 nan 0.000 0.515 204 V N -0.299 119.680 119.914 0.108 0.000 2.237 204 V HA -0.347 3.774 4.120 0.001 0.000 0.245 204 V C 2.288 178.338 176.094 -0.073 0.000 1.046 204 V CA 2.506 64.814 62.300 0.013 0.000 1.007 204 V CB -1.337 30.487 31.823 0.001 0.000 0.638 204 V HN 0.469 nan 8.190 nan 0.000 0.445 205 T N -0.088 114.437 114.554 -0.048 0.000 2.680 205 T HA -0.298 4.052 4.350 0.001 0.000 0.268 205 T C 1.759 176.423 174.700 -0.060 0.000 1.033 205 T CA 2.142 64.218 62.100 -0.040 0.000 1.152 205 T CB -0.384 68.477 68.868 -0.011 0.000 0.859 205 T HN 0.638 nan 8.240 nan 0.000 0.452 206 E N 0.397 120.540 120.200 -0.095 0.000 2.110 206 E HA -0.131 4.220 4.350 0.001 0.000 0.193 206 E C 2.419 178.942 176.600 -0.129 0.000 0.988 206 E CA 0.767 57.102 56.400 -0.108 0.000 0.804 206 E CB -0.007 29.607 29.700 -0.143 0.000 0.745 206 E HN 0.301 nan 8.360 nan 0.000 0.458 207 K N 0.571 120.853 120.400 -0.196 0.000 2.062 207 K HA -0.054 4.267 4.320 0.001 0.000 0.205 207 K C 2.267 178.817 176.600 -0.082 0.000 1.051 207 K CA 0.623 56.812 56.287 -0.162 0.000 0.941 207 K CB -0.718 31.656 32.500 -0.210 0.000 0.719 207 K HN 0.049 nan 8.250 nan 0.000 0.440 208 V N 1.541 121.414 119.914 -0.069 0.000 2.237 208 V HA -0.212 3.909 4.120 0.001 0.000 0.245 208 V C 2.328 178.401 176.094 -0.035 0.000 1.046 208 V CA 1.395 63.667 62.300 -0.046 0.000 1.007 208 V CB -0.466 31.333 31.823 -0.040 0.000 0.638 208 V HN 0.074 nan 8.190 nan 0.000 0.445 209 L N 0.220 121.435 121.223 -0.014 0.000 2.265 209 L HA -0.065 4.275 4.340 0.001 0.000 0.215 209 L C 2.419 179.362 176.870 0.122 0.000 1.117 209 L CA 1.913 56.784 54.840 0.052 0.000 0.782 209 L CB -1.251 40.847 42.059 0.065 0.000 0.914 209 L HN 0.308 nan 8.230 nan 0.000 0.441 210 A N -0.873 121.973 122.820 0.044 0.000 1.854 210 A HA -0.054 4.266 4.320 0.001 0.000 0.214 210 A C 2.500 180.109 177.584 0.041 0.000 1.192 210 A CA 1.431 53.497 52.037 0.048 0.000 0.611 210 A CB -0.899 18.097 19.000 -0.007 0.000 0.832 210 A HN 0.354 nan 8.150 nan 0.000 0.442 211 A N -0.421 122.397 122.820 -0.004 0.000 1.908 211 A HA -0.057 4.264 4.320 0.001 0.000 0.218 211 A C 2.219 179.768 177.584 -0.059 0.000 1.181 211 A CA 1.949 53.970 52.037 -0.026 0.000 0.627 211 A CB -1.042 17.936 19.000 -0.036 0.000 0.818 211 A HN 0.424 nan 8.150 nan 0.000 0.445 212 V N -1.715 118.139 119.914 -0.100 0.000 2.343 212 V HA -0.290 3.831 4.120 0.001 0.000 0.247 212 V C 2.320 178.211 176.094 -0.338 0.000 1.051 212 V CA 2.055 64.209 62.300 -0.242 0.000 1.036 212 V CB -0.997 30.629 31.823 -0.328 0.000 0.654 212 V HN 0.695 nan 8.190 nan 0.000 0.451 213 Y N -0.103 120.156 120.300 -0.069 0.000 2.420 213 Y HA -0.066 4.485 4.550 0.001 0.000 0.292 213 Y C 2.410 178.282 175.900 -0.047 0.000 1.119 213 Y CA 1.340 59.404 58.100 -0.061 0.000 1.229 213 Y CB -0.119 38.307 38.460 -0.056 0.000 1.026 213 Y HN 0.145 nan 8.280 nan 0.000 0.554 214 K N 1.094 121.536 120.400 0.071 0.000 2.057 214 K HA -0.079 4.242 4.320 0.001 0.000 0.206 214 K C 2.110 178.711 176.600 0.002 0.000 1.050 214 K CA 1.465 57.774 56.287 0.037 0.000 0.935 214 K CB -0.653 31.860 32.500 0.022 0.000 0.715 214 K HN 0.140 nan 8.250 nan 0.000 0.439 215 A N 0.987 123.782 122.820 -0.042 0.000 1.865 215 A HA -0.112 4.208 4.320 0.001 0.000 0.217 215 A C 2.291 179.820 177.584 -0.092 0.000 1.191 215 A CA 1.803 53.795 52.037 -0.076 0.000 0.623 215 A CB -0.910 17.990 19.000 -0.167 0.000 0.826 215 A HN 0.330 nan 8.150 nan 0.000 0.444 216 L N -0.315 120.823 121.223 -0.142 0.000 2.127 216 L HA -0.200 4.140 4.340 0.001 0.000 0.211 216 L C 2.928 179.787 176.870 -0.019 0.000 1.089 216 L CA 1.499 56.270 54.840 -0.116 0.000 0.757 216 L CB -0.401 41.561 42.059 -0.161 0.000 0.899 216 L HN 0.554 nan 8.230 nan 0.000 0.434 217 S N -0.313 115.390 115.700 0.005 0.000 2.355 217 S HA -0.199 4.272 4.470 0.001 0.000 0.222 217 S C 1.681 176.234 174.600 -0.079 0.000 1.031 217 S CA 1.504 59.707 58.200 0.006 0.000 0.993 217 S CB -0.194 63.023 63.200 0.028 0.000 0.859 217 S HN 0.413 nan 8.310 nan 0.000 0.453 218 D N 0.725 121.090 120.400 -0.058 0.000 2.104 218 D HA -0.125 4.516 4.640 0.001 0.000 0.194 218 D C 1.529 177.628 176.300 -0.334 0.000 0.994 218 D CA 1.286 55.204 54.000 -0.137 0.000 0.830 218 D CB -0.719 40.091 40.800 0.017 0.000 0.959 218 D HN 0.662 nan 8.370 nan 0.000 0.452 219 H N -0.590 118.317 119.070 -0.272 0.000 2.556 219 H HA 0.006 4.563 4.556 0.001 0.000 0.268 219 H C -0.011 175.251 175.328 -0.109 0.000 0.996 219 H CA 0.314 56.247 56.048 -0.191 0.000 1.157 219 H CB 0.016 29.721 29.762 -0.096 0.000 1.355 219 H HN 0.406 nan 8.280 nan 0.000 0.597 220 H N -1.236 117.897 119.070 0.106 0.000 2.903 220 H HA -0.118 4.438 4.556 0.001 0.000 0.285 220 H C -0.126 175.256 175.328 0.090 0.000 1.231 220 H CA 0.141 56.239 56.048 0.083 0.000 1.135 220 H CB -1.649 28.150 29.762 0.061 0.000 1.328 220 H HN 0.212 nan 8.280 nan 0.000 0.388 221 I N 0.681 121.334 120.570 0.138 0.000 2.634 221 I HA -0.062 4.109 4.170 0.001 0.000 0.284 221 I C 1.088 177.302 176.117 0.162 0.000 1.124 221 I CA -0.144 61.223 61.300 0.111 0.000 1.417 221 I CB -0.327 37.684 38.000 0.020 0.000 1.396 221 I HN 0.195 nan 8.210 nan 0.000 0.571 222 Y N 6.291 126.610 120.300 0.032 0.000 2.616 222 Y HA 0.197 4.748 4.550 0.001 0.000 0.350 222 Y C 0.941 176.860 175.900 0.032 0.000 1.119 222 Y CA -0.068 58.054 58.100 0.036 0.000 1.467 222 Y CB 0.342 38.819 38.460 0.028 0.000 1.287 222 Y HN 0.508 nan 8.280 nan 0.000 0.504 223 L N 2.914 124.026 121.223 -0.186 0.000 2.013 223 L HA -0.278 4.063 4.340 0.001 0.000 0.212 223 L C 1.806 178.487 176.870 -0.315 0.000 1.073 223 L CA 1.841 56.580 54.840 -0.170 0.000 0.753 223 L CB -0.166 41.855 42.059 -0.063 0.000 0.890 223 L HN 0.536 nan 8.230 nan 0.000 0.432 224 E N -0.083 119.751 120.200 -0.611 0.000 2.219 224 E HA -0.177 4.174 4.350 0.001 0.000 0.198 224 E C 1.610 177.993 176.600 -0.361 0.000 0.998 224 E CA 1.204 57.301 56.400 -0.506 0.000 0.818 224 E CB -0.283 29.061 29.700 -0.594 0.000 0.741 224 E HN 0.479 nan 8.360 nan 0.000 0.477 225 G N 0.358 108.930 108.800 -0.379 0.000 3.591 225 G HA2 0.152 4.112 3.960 0.001 0.000 0.282 225 G HA3 0.152 4.112 3.960 0.001 0.000 0.282 225 G C -0.217 174.671 174.900 -0.020 0.000 1.238 225 G CA 0.253 45.354 45.100 0.002 0.000 0.993 225 G HN 0.201 nan 8.290 nan 0.000 0.542 226 T N -2.166 112.335 114.554 -0.089 0.000 2.903 226 T HA 0.737 5.087 4.350 0.001 0.000 0.299 226 T C -0.851 173.795 174.700 -0.091 0.000 1.093 226 T CA -0.811 61.250 62.100 -0.066 0.000 1.002 226 T CB 2.304 71.139 68.868 -0.054 0.000 1.127 226 T HN -0.048 nan 8.240 nan 0.000 0.488 227 L N 1.583 122.758 121.223 -0.080 0.000 2.354 227 L HA 0.729 5.069 4.340 0.001 0.000 0.269 227 L C -1.084 175.731 176.870 -0.091 0.000 1.005 227 L CA -1.340 53.431 54.840 -0.116 0.000 0.819 227 L CB 2.074 44.041 42.059 -0.153 0.000 1.311 227 L HN 0.589 nan 8.230 nan 0.000 0.423 228 L N 2.662 123.802 121.223 -0.139 0.000 2.325 228 L HA 0.562 4.902 4.340 0.001 0.000 0.278 228 L C -0.496 176.265 176.870 -0.181 0.000 1.023 228 L CA -0.072 54.684 54.840 -0.140 0.000 0.811 228 L CB 1.567 43.528 42.059 -0.163 0.000 1.249 228 L HN 0.671 nan 8.230 nan 0.000 0.431 229 M N 7.634 127.161 119.600 -0.121 0.000 2.488 229 M HA 0.447 4.927 4.480 0.001 0.000 0.204 229 M C -2.699 173.557 176.300 -0.073 0.000 0.969 229 M CA -1.550 53.691 55.300 -0.099 0.000 0.720 229 M CB 0.827 33.419 32.600 -0.014 0.000 1.427 229 M HN 0.405 nan 8.290 nan 0.000 0.427 230 P HA 0.302 nan 4.420 nan 0.000 0.284 230 P C -1.117 176.237 177.300 0.089 0.000 1.287 230 P CA -0.518 62.556 63.100 -0.043 0.000 0.824 230 P CB 0.948 32.593 31.700 -0.092 0.000 1.180 231 N N -0.116 118.662 118.700 0.129 0.000 2.495 231 N HA 0.290 5.031 4.740 0.001 0.000 0.280 231 N C -0.225 175.442 175.510 0.262 0.000 1.168 231 N CA -0.521 52.639 53.050 0.183 0.000 0.978 231 N CB 0.229 38.776 38.487 0.101 0.000 1.191 231 N HN 0.323 nan 8.380 nan 0.000 0.497 232 M N 1.286 121.026 119.600 0.233 0.000 2.200 232 M HA 0.139 4.619 4.480 0.001 0.000 0.355 232 M C -0.026 176.323 176.300 0.082 0.000 1.283 232 M CA -0.644 54.733 55.300 0.129 0.000 1.124 232 M CB 0.968 33.546 32.600 -0.037 0.000 1.625 232 M HN 0.106 nan 8.290 nan 0.000 0.463 233 V N 3.903 123.858 119.914 0.068 0.000 2.416 233 V HA 0.025 4.146 4.120 0.001 0.000 0.260 233 V C 0.672 176.769 176.094 0.005 0.000 1.018 233 V CA 0.227 62.551 62.300 0.039 0.000 1.120 233 V CB -1.400 30.444 31.823 0.035 0.000 1.081 233 V HN 0.977 nan 8.190 nan 0.000 0.474 234 T N 4.222 118.789 114.554 0.022 0.000 2.907 234 T HA 0.689 5.039 4.350 0.001 0.000 0.290 234 T C -2.757 171.940 174.700 -0.003 0.000 1.066 234 T CA -2.192 59.901 62.100 -0.012 0.000 1.012 234 T CB 2.762 71.660 68.868 0.050 0.000 1.184 234 T HN 0.321 nan 8.240 nan 0.000 0.522 235 P HA 0.330 nan 4.420 nan 0.000 0.275 235 P C 0.487 177.706 177.300 -0.135 0.000 1.266 235 P CA -0.130 62.911 63.100 -0.098 0.000 0.793 235 P CB 0.104 31.725 31.700 -0.131 0.000 1.074 236 G N -1.169 107.271 108.800 -0.600 0.000 2.569 236 G HA2 0.036 3.997 3.960 0.001 0.000 0.249 236 G HA3 0.036 3.997 3.960 0.001 0.000 0.249 236 G C 0.719 175.541 174.900 -0.129 0.000 1.216 236 G CA -0.260 44.374 45.100 -0.776 0.000 0.845 236 G HN 0.579 nan 8.290 nan 0.000 0.568 237 H N 0.773 119.778 119.070 -0.109 0.000 2.491 237 H HA -0.036 4.521 4.556 0.001 0.000 0.290 237 H C 2.405 177.737 175.328 0.007 0.000 1.050 237 H CA 0.658 56.699 56.048 -0.012 0.000 1.309 237 H CB 0.437 30.223 29.762 0.040 0.000 1.392 237 H HN 0.494 nan 8.280 nan 0.000 0.554 238 A N 0.374 123.258 122.820 0.106 0.000 2.267 238 A HA 0.051 4.371 4.320 0.001 0.000 0.213 238 A C 0.818 178.401 177.584 -0.002 0.000 1.192 238 A CA -0.341 51.725 52.037 0.048 0.000 0.851 238 A CB -0.214 18.815 19.000 0.048 0.000 0.881 238 A HN 0.427 nan 8.150 nan 0.000 0.494 239 C N 2.720 122.015 119.300 -0.008 0.000 2.601 239 C HA 0.243 4.703 4.460 0.001 0.000 0.405 239 C C 2.228 177.235 174.990 0.027 0.000 1.441 239 C CA 0.815 59.838 59.018 0.007 0.000 1.555 239 C CB -1.216 26.537 27.740 0.022 0.000 2.450 239 C HN 0.645 nan 8.230 nan 0.000 0.614 240 T N 2.056 116.614 114.554 0.006 0.000 3.072 240 T HA -0.091 4.260 4.350 0.001 0.000 0.266 240 T C 0.612 175.304 174.700 -0.013 0.000 1.127 240 T CA 0.801 62.896 62.100 -0.009 0.000 1.107 240 T CB -0.127 68.725 68.868 -0.026 0.000 0.910 240 T HN 0.866 nan 8.240 nan 0.000 0.513 241 Q N 2.144 121.945 119.800 0.001 0.000 2.278 241 Q HA 0.302 4.643 4.340 0.001 0.000 0.257 241 Q C -0.518 175.437 176.000 -0.076 0.000 0.928 241 Q CA -0.943 54.813 55.803 -0.078 0.000 0.932 241 Q CB 0.758 29.408 28.738 -0.146 0.000 1.221 241 Q HN 0.535 nan 8.270 nan 0.000 0.434 242 K N 2.428 122.746 120.400 -0.136 0.000 2.218 242 K HA 0.261 4.581 4.320 0.001 0.000 0.276 242 K C -1.219 175.250 176.600 -0.219 0.000 1.022 242 K CA -0.293 55.946 56.287 -0.079 0.000 0.946 242 K CB 0.769 33.226 32.500 -0.072 0.000 1.000 242 K HN 0.370 nan 8.250 nan 0.000 0.468 243 Y N 0.207 120.482 120.300 -0.041 0.000 2.524 243 Y HA 0.230 4.780 4.550 0.001 0.000 0.344 243 Y C 0.188 176.029 175.900 -0.099 0.000 1.012 243 Y CA -0.847 57.228 58.100 -0.042 0.000 1.068 243 Y CB 2.313 40.770 38.460 -0.006 0.000 1.249 243 Y HN 0.805 nan 8.280 nan 0.000 0.468 244 S N 0.200 115.944 115.700 0.075 0.000 2.586 244 S HA 0.189 4.660 4.470 0.001 0.000 0.274 244 S C 0.473 175.071 174.600 -0.004 0.000 1.281 244 S CA -0.656 57.510 58.200 -0.056 0.000 1.035 244 S CB 0.682 63.873 63.200 -0.016 0.000 0.962 244 S HN 0.726 nan 8.310 nan 0.000 0.512 245 H N 1.427 120.536 119.070 0.066 0.000 2.457 245 H HA -0.058 4.498 4.556 0.001 0.000 0.297 245 H C 1.518 176.871 175.328 0.042 0.000 1.092 245 H CA 1.858 57.934 56.048 0.047 0.000 1.309 245 H CB -0.262 29.523 29.762 0.038 0.000 1.382 245 H HN 0.726 nan 8.280 nan 0.000 0.535 246 E N 0.749 121.036 120.200 0.145 0.000 2.106 246 E HA -0.101 4.249 4.350 0.001 0.000 0.192 246 E C 2.241 178.896 176.600 0.091 0.000 0.984 246 E CA 0.836 57.298 56.400 0.102 0.000 0.806 246 E CB 0.005 29.752 29.700 0.077 0.000 0.750 246 E HN 0.605 nan 8.360 nan 0.000 0.458 247 E N 0.156 120.418 120.200 0.104 0.000 2.047 247 E HA -0.122 4.228 4.350 0.001 0.000 0.191 247 E C 2.151 178.793 176.600 0.070 0.000 0.987 247 E CA 0.861 57.326 56.400 0.109 0.000 0.799 247 E CB -0.154 29.661 29.700 0.192 0.000 0.752 247 E HN 0.247 nan 8.360 nan 0.000 0.449 248 I N 1.407 122.019 120.570 0.071 0.000 2.163 248 I HA -0.306 3.864 4.170 0.001 0.000 0.243 248 I C 2.616 178.746 176.117 0.022 0.000 1.085 248 I CA 1.042 62.359 61.300 0.030 0.000 1.347 248 I CB -0.424 37.617 38.000 0.069 0.000 1.044 248 I HN 0.098 nan 8.210 nan 0.000 0.408 249 A N 0.629 123.474 122.820 0.041 0.000 1.865 249 A HA -0.241 4.079 4.320 0.001 0.000 0.217 249 A C 2.403 180.012 177.584 0.041 0.000 1.191 249 A CA 1.570 53.620 52.037 0.023 0.000 0.623 249 A CB -0.584 18.441 19.000 0.041 0.000 0.826 249 A HN 0.278 nan 8.150 nan 0.000 0.444 250 M N -0.434 119.198 119.600 0.055 0.000 2.073 250 M HA -0.209 4.271 4.480 0.001 0.000 0.258 250 M C 2.524 178.861 176.300 0.061 0.000 1.070 250 M CA 1.947 57.283 55.300 0.061 0.000 1.103 250 M CB -1.285 31.352 32.600 0.062 0.000 1.321 250 M HN 0.501 nan 8.290 nan 0.000 0.405 251 A N -0.786 122.062 122.820 0.048 0.000 1.933 251 A HA -0.155 4.166 4.320 0.001 0.000 0.218 251 A C 2.208 179.823 177.584 0.053 0.000 1.175 251 A CA 2.286 54.348 52.037 0.042 0.000 0.628 251 A CB -1.075 17.933 19.000 0.014 0.000 0.814 251 A HN 0.528 nan 8.150 nan 0.000 0.444 252 T N -0.152 114.432 114.554 0.049 0.000 2.643 252 T HA -0.130 4.220 4.350 0.001 0.000 0.264 252 T C 1.932 176.711 174.700 0.131 0.000 1.045 252 T CA 1.912 64.058 62.100 0.076 0.000 1.155 252 T CB -0.538 68.329 68.868 -0.001 0.000 0.863 252 T HN 0.208 nan 8.240 nan 0.000 0.420 253 V N 1.535 121.532 119.914 0.137 0.000 2.427 253 V HA -0.166 3.954 4.120 0.001 0.000 0.248 253 V C 2.730 178.934 176.094 0.182 0.000 1.051 253 V CA 1.910 64.331 62.300 0.203 0.000 1.048 253 V CB -1.462 30.475 31.823 0.189 0.000 0.666 253 V HN 0.511 nan 8.190 nan 0.000 0.456 254 T N 0.951 115.578 114.554 0.123 0.000 2.622 254 T HA -0.197 4.154 4.350 0.001 0.000 0.266 254 T C 2.166 176.920 174.700 0.090 0.000 1.047 254 T CA 1.956 64.116 62.100 0.100 0.000 1.159 254 T CB -0.578 68.334 68.868 0.074 0.000 0.863 254 T HN 0.581 nan 8.240 nan 0.000 0.422 255 A N 1.059 123.921 122.820 0.070 0.000 1.917 255 A HA -0.072 4.248 4.320 0.001 0.000 0.219 255 A C 2.250 179.852 177.584 0.031 0.000 1.182 255 A CA 1.390 53.451 52.037 0.041 0.000 0.633 255 A CB -0.893 18.127 19.000 0.033 0.000 0.819 255 A HN 0.339 nan 8.150 nan 0.000 0.448 256 L N 0.291 121.539 121.223 0.042 0.000 1.994 256 L HA -0.174 4.167 4.340 0.001 0.000 0.208 256 L C 2.754 179.658 176.870 0.057 0.000 1.071 256 L CA 2.417 57.226 54.840 -0.052 0.000 0.745 256 L CB -0.692 41.295 42.059 -0.120 0.000 0.892 256 L HN 0.640 nan 8.230 nan 0.000 0.431 257 R N -1.004 119.661 120.500 0.275 0.000 2.285 257 R HA -0.083 4.258 4.340 0.001 0.000 0.213 257 R C 2.032 178.430 176.300 0.165 0.000 1.068 257 R CA 0.903 57.219 56.100 0.359 0.000 1.004 257 R CB -0.414 30.061 30.300 0.292 0.000 0.873 257 R HN 0.262 nan 8.270 nan 0.000 0.467 258 R N 0.540 121.095 120.500 0.091 0.000 2.210 258 R HA 0.024 4.364 4.340 0.001 0.000 0.203 258 R C 1.350 177.655 176.300 0.009 0.000 1.010 258 R CA 1.609 57.734 56.100 0.042 0.000 1.008 258 R CB 0.416 30.732 30.300 0.027 0.000 0.923 258 R HN 0.509 nan 8.270 nan 0.000 0.469 259 T N -3.769 110.777 114.554 -0.014 0.000 3.075 259 T HA 0.172 4.522 4.350 0.001 0.000 0.251 259 T C 0.617 175.198 174.700 -0.200 0.000 0.979 259 T CA -0.291 61.773 62.100 -0.059 0.000 1.033 259 T CB 0.070 68.924 68.868 -0.023 0.000 1.104 259 T HN -0.197 nan 8.240 nan 0.000 0.473 260 V N 5.865 125.621 119.914 -0.264 0.000 2.427 260 V HA 0.347 4.467 4.120 0.001 0.000 0.268 260 V C -2.047 173.918 176.094 -0.215 0.000 1.046 260 V CA -1.902 60.071 62.300 -0.546 0.000 0.970 260 V CB 0.393 31.812 31.823 -0.674 0.000 1.001 260 V HN 0.406 nan 8.190 nan 0.000 0.476 261 P HA 0.196 nan 4.420 nan 0.000 0.272 261 P C -2.060 175.367 177.300 0.211 0.000 1.230 261 P CA -1.648 61.427 63.100 -0.041 0.000 0.788 261 P CB 0.592 32.209 31.700 -0.138 0.000 0.949 262 P HA -0.147 nan 4.420 nan 0.000 0.220 262 P C 1.262 178.625 177.300 0.104 0.000 1.148 262 P CA 1.380 64.525 63.100 0.076 0.000 0.803 262 P CB -0.419 31.231 31.700 -0.084 0.000 0.782 263 A N 0.026 122.873 122.820 0.046 0.000 2.178 263 A HA -0.002 4.319 4.320 0.001 0.000 0.218 263 A C 1.239 178.818 177.584 -0.008 0.000 1.157 263 A CA 0.561 52.598 52.037 0.000 0.000 0.689 263 A CB -1.123 17.854 19.000 -0.038 0.000 0.787 263 A HN 0.099 nan 8.150 nan 0.000 0.465 264 V N 1.078 121.026 119.914 0.056 0.000 2.439 264 V HA 0.039 4.160 4.120 0.001 0.000 0.271 264 V C 1.614 177.735 176.094 0.045 0.000 1.040 264 V CA 0.533 62.837 62.300 0.007 0.000 1.002 264 V CB 0.498 32.279 31.823 -0.071 0.000 1.000 264 V HN 0.536 nan 8.190 nan 0.000 0.477 265 T N 3.990 118.489 114.554 -0.090 0.000 2.699 265 T HA -0.011 4.340 4.350 0.001 0.000 0.268 265 T C 0.807 175.448 174.700 -0.098 0.000 1.036 265 T CA 1.706 63.694 62.100 -0.186 0.000 1.147 265 T CB -0.047 68.553 68.868 -0.447 0.000 0.862 265 T HN 0.921 nan 8.240 nan 0.000 0.446 266 G N -0.870 107.864 108.800 -0.111 0.000 2.677 266 G HA2 0.527 4.488 3.960 0.001 0.000 0.291 266 G HA3 0.527 4.488 3.960 0.001 0.000 0.291 266 G C -2.025 172.757 174.900 -0.196 0.000 1.435 266 G CA -0.565 44.474 45.100 -0.102 0.000 0.826 266 G HN 0.081 nan 8.290 nan 0.000 0.491 267 V N 1.442 121.215 119.914 -0.236 0.000 2.357 267 V HA 0.437 4.557 4.120 0.001 0.000 0.281 267 V C 0.131 175.957 176.094 -0.447 0.000 1.015 267 V CA -0.605 61.433 62.300 -0.438 0.000 0.827 267 V CB 1.275 32.714 31.823 -0.640 0.000 1.018 267 V HN 1.026 nan 8.190 nan 0.000 0.432 268 T N 1.982 116.317 114.554 -0.365 0.000 2.794 268 T HA 0.602 4.953 4.350 0.001 0.000 0.304 268 T C -0.275 174.307 174.700 -0.197 0.000 0.973 268 T CA -0.295 61.656 62.100 -0.248 0.000 0.972 268 T CB -0.272 68.470 68.868 -0.210 0.000 0.952 268 T HN 0.137 nan 8.240 nan 0.000 0.509 269 F N 2.825 122.792 119.950 0.030 0.000 2.490 269 F HA 0.461 4.988 4.527 0.001 0.000 0.336 269 F C 0.550 176.502 175.800 0.253 0.000 1.178 269 F CA -1.133 56.943 58.000 0.125 0.000 1.301 269 F CB 0.521 39.623 39.000 0.170 0.000 1.175 269 F HN 0.555 nan 8.300 nan 0.000 0.593 270 L N -0.514 120.982 121.223 0.455 0.000 2.362 270 L HA 0.661 5.002 4.340 0.001 0.000 0.271 270 L C -0.293 176.735 176.870 0.264 0.000 1.002 270 L CA -1.052 54.016 54.840 0.380 0.000 0.818 270 L CB 1.577 43.766 42.059 0.216 0.000 1.298 270 L HN 0.426 nan 8.230 nan 0.000 0.420 271 S N 0.523 116.257 115.700 0.057 0.000 2.642 271 S HA 0.503 4.973 4.470 0.001 0.000 0.309 271 S C 0.690 175.270 174.600 -0.034 0.000 1.125 271 S CA -0.181 57.928 58.200 -0.151 0.000 1.055 271 S CB -0.061 62.780 63.200 -0.599 0.000 1.157 271 S HN 1.121 nan 8.310 nan 0.000 0.513 272 G N 1.466 110.296 108.800 0.051 0.000 2.789 272 G HA2 0.428 4.388 3.960 0.001 0.000 0.281 272 G HA3 0.428 4.388 3.960 0.001 0.000 0.281 272 G C 1.215 176.208 174.900 0.156 0.000 0.708 272 G CA -0.268 44.889 45.100 0.096 0.000 2.067 272 G HN 1.697 nan 8.290 nan 0.000 0.554 273 G N 0.931 109.779 108.800 0.080 0.000 2.184 273 G HA2 -0.281 3.679 3.960 0.001 0.000 0.264 273 G HA3 -0.281 3.679 3.960 0.001 0.000 0.264 273 G C 0.530 175.404 174.900 -0.042 0.000 0.975 273 G CA 0.444 45.574 45.100 0.050 0.000 0.642 273 G HN 0.738 nan 8.290 nan 0.000 0.536 274 Q N 0.800 120.570 119.800 -0.050 0.000 2.417 274 Q HA 0.492 4.833 4.340 0.001 0.000 0.241 274 Q C 1.098 177.033 176.000 -0.108 0.000 1.008 274 Q CA 0.359 56.111 55.803 -0.084 0.000 0.901 274 Q CB 0.789 29.467 28.738 -0.099 0.000 1.259 274 Q HN 0.651 nan 8.270 nan 0.000 0.489 275 S N 0.286 115.933 115.700 -0.089 0.000 2.624 275 S HA 0.063 4.533 4.470 0.001 0.000 0.263 275 S C 0.696 175.234 174.600 -0.105 0.000 1.287 275 S CA -0.656 57.498 58.200 -0.077 0.000 0.990 275 S CB 0.837 64.010 63.200 -0.045 0.000 0.950 275 S HN 0.650 nan 8.310 nan 0.000 0.561 276 E N 0.370 120.522 120.200 -0.080 0.000 2.097 276 E HA -0.228 4.123 4.350 0.001 0.000 0.196 276 E C 1.798 178.341 176.600 -0.096 0.000 1.000 276 E CA 1.541 57.889 56.400 -0.087 0.000 0.804 276 E CB -0.141 29.539 29.700 -0.033 0.000 0.740 276 E HN 0.769 nan 8.360 nan 0.000 0.454 277 E N 1.130 121.299 120.200 -0.051 0.000 2.046 277 E HA -0.161 4.190 4.350 0.001 0.000 0.190 277 E C 1.697 178.255 176.600 -0.070 0.000 0.982 277 E CA 1.261 57.647 56.400 -0.024 0.000 0.800 277 E CB 0.042 29.764 29.700 0.038 0.000 0.756 277 E HN 0.240 nan 8.360 nan 0.000 0.449 278 E N 0.078 120.235 120.200 -0.070 0.000 2.049 278 E HA -0.247 4.103 4.350 0.001 0.000 0.198 278 E C 2.066 178.566 176.600 -0.167 0.000 1.007 278 E CA 1.228 57.569 56.400 -0.100 0.000 0.809 278 E CB -0.324 29.352 29.700 -0.040 0.000 0.749 278 E HN 0.361 nan 8.360 nan 0.000 0.450 279 A N 0.892 123.598 122.820 -0.190 0.000 1.948 279 A HA -0.255 4.065 4.320 0.001 0.000 0.220 279 A C 2.318 179.841 177.584 -0.101 0.000 1.177 279 A CA 2.092 53.985 52.037 -0.241 0.000 0.636 279 A CB -0.473 18.170 19.000 -0.595 0.000 0.815 279 A HN 0.157 nan 8.150 nan 0.000 0.449 280 S N -0.379 115.211 115.700 -0.183 0.000 2.348 280 S HA 0.006 4.476 4.470 0.001 0.000 0.219 280 S C 1.824 176.259 174.600 -0.275 0.000 1.033 280 S CA 1.162 59.162 58.200 -0.333 0.000 0.974 280 S CB -0.460 62.302 63.200 -0.730 0.000 0.868 280 S HN 0.550 nan 8.310 nan 0.000 0.459 281 I N 2.395 122.848 120.570 -0.194 0.000 2.208 281 I HA -0.225 3.945 4.170 0.001 0.000 0.245 281 I C 2.141 178.114 176.117 -0.241 0.000 1.097 281 I CA 1.010 62.225 61.300 -0.142 0.000 1.363 281 I CB -0.551 37.288 38.000 -0.269 0.000 1.051 281 I HN 0.228 nan 8.210 nan 0.000 0.413 282 N N 0.834 119.349 118.700 -0.307 0.000 2.106 282 N HA -0.149 4.591 4.740 0.001 0.000 0.188 282 N C 1.776 177.201 175.510 -0.142 0.000 1.029 282 N CA 1.075 53.995 53.050 -0.215 0.000 0.848 282 N CB -0.476 37.911 38.487 -0.166 0.000 1.007 282 N HN 0.180 nan 8.380 nan 0.000 0.423 283 L N 1.437 122.593 121.223 -0.112 0.000 2.131 283 L HA -0.087 4.253 4.340 0.001 0.000 0.210 283 L C 1.740 178.591 176.870 -0.031 0.000 1.092 283 L CA 1.557 56.353 54.840 -0.073 0.000 0.759 283 L CB -0.966 41.117 42.059 0.040 0.000 0.903 283 L HN 0.139 nan 8.230 nan 0.000 0.435 284 N N -0.290 118.394 118.700 -0.027 0.000 2.106 284 N HA -0.132 4.609 4.740 0.001 0.000 0.188 284 N C 1.848 177.378 175.510 0.034 0.000 1.029 284 N CA 1.648 54.719 53.050 0.034 0.000 0.848 284 N CB -0.259 38.288 38.487 0.101 0.000 1.007 284 N HN 0.408 nan 8.380 nan 0.000 0.423 285 A N 0.601 123.427 122.820 0.011 0.000 1.902 285 A HA -0.073 4.247 4.320 0.001 0.000 0.217 285 A C 2.326 179.925 177.584 0.026 0.000 1.181 285 A CA 1.227 53.282 52.037 0.030 0.000 0.623 285 A CB -0.881 18.145 19.000 0.043 0.000 0.818 285 A HN 0.423 nan 8.150 nan 0.000 0.443 286 I N 0.085 120.649 120.570 -0.009 0.000 2.361 286 I HA -0.245 3.926 4.170 0.001 0.000 0.251 286 I C 1.825 177.976 176.117 0.056 0.000 1.133 286 I CA 1.091 62.389 61.300 -0.003 0.000 1.413 286 I CB -0.330 37.600 38.000 -0.118 0.000 1.073 286 I HN 0.362 nan 8.210 nan 0.000 0.424 287 N N 0.590 119.325 118.700 0.058 0.000 2.467 287 N HA -0.047 4.693 4.740 0.001 0.000 0.184 287 N C 1.312 176.860 175.510 0.063 0.000 1.106 287 N CA 0.670 53.768 53.050 0.079 0.000 0.892 287 N CB 0.245 38.782 38.487 0.083 0.000 0.969 287 N HN 0.433 nan 8.380 nan 0.000 0.454 288 K N -0.118 120.315 120.400 0.054 0.000 2.353 288 K HA 0.134 4.455 4.320 0.001 0.000 0.195 288 K C 0.261 176.888 176.600 0.045 0.000 1.031 288 K CA -0.205 56.110 56.287 0.047 0.000 1.079 288 K CB 0.607 33.136 32.500 0.047 0.000 0.857 288 K HN -0.014 nan 8.250 nan 0.000 0.535 289 C N 2.960 122.291 119.300 0.051 0.000 2.648 289 C HA 0.092 4.552 4.460 0.001 0.000 0.406 289 C C -1.148 173.868 174.990 0.043 0.000 1.406 289 C CA -1.680 57.368 59.018 0.051 0.000 1.610 289 C CB 0.253 28.031 27.740 0.063 0.000 2.451 289 C HN 0.309 nan 8.230 nan 0.000 0.608 290 P HA -0.159 nan 4.420 nan 0.000 0.218 290 P C 0.228 177.538 177.300 0.017 0.000 1.150 290 P CA 1.185 64.298 63.100 0.023 0.000 0.841 290 P CB -0.105 31.609 31.700 0.022 0.000 0.784 291 L N -0.245 120.994 121.223 0.027 0.000 2.514 291 L HA -0.025 4.316 4.340 0.001 0.000 0.280 291 L C 0.970 177.837 176.870 -0.005 0.000 1.223 291 L CA -0.442 54.410 54.840 0.020 0.000 0.864 291 L CB -0.217 41.869 42.059 0.046 0.000 1.118 291 L HN 0.018 nan 8.230 nan 0.000 0.494 292 L N 4.503 125.701 121.223 -0.041 0.000 2.433 292 L HA 0.102 4.443 4.340 0.001 0.000 0.275 292 L C -0.301 176.448 176.870 -0.202 0.000 1.128 292 L CA 0.282 55.060 54.840 -0.104 0.000 0.875 292 L CB 0.234 42.228 42.059 -0.109 0.000 1.171 292 L HN 0.642 nan 8.230 nan 0.000 0.463 293 K N 7.760 128.004 120.400 -0.260 0.000 2.404 293 K HA 0.371 4.691 4.320 0.001 0.000 0.257 293 K C -1.810 174.329 176.600 -0.769 0.000 1.026 293 K CA -1.515 54.449 56.287 -0.539 0.000 0.951 293 K CB 1.005 33.454 32.500 -0.085 0.000 1.203 293 K HN 0.426 nan 8.250 nan 0.000 0.446 294 P HA -0.051 nan 4.420 nan 0.000 0.256 294 P C -1.010 175.793 177.300 -0.829 0.000 1.335 294 P CA 0.167 62.700 63.100 -0.946 0.000 0.808 294 P CB 0.017 31.225 31.700 -0.820 0.000 1.305 295 W N -1.132 120.152 121.300 -0.026 0.000 3.062 295 W HA 0.647 5.308 4.660 0.001 0.000 0.336 295 W C -0.810 175.692 176.519 -0.029 0.000 1.224 295 W CA -1.667 55.651 57.345 -0.045 0.000 1.159 295 W CB 0.897 30.311 29.460 -0.077 0.000 1.454 295 W HN -0.238 nan 8.180 nan 0.000 0.569 296 A N 2.196 125.153 122.820 0.228 0.000 2.450 296 A HA 0.518 4.839 4.320 0.001 0.000 0.255 296 A C -0.417 177.266 177.584 0.164 0.000 1.096 296 A CA -0.097 52.022 52.037 0.137 0.000 0.778 296 A CB 0.198 19.220 19.000 0.037 0.000 1.031 296 A HN 0.621 nan 8.150 nan 0.000 0.494 297 L N 4.421 125.766 121.223 0.204 0.000 2.504 297 L HA 0.243 4.584 4.340 0.001 0.000 0.249 297 L C 0.482 177.514 176.870 0.271 0.000 1.120 297 L CA -0.439 54.581 54.840 0.299 0.000 0.997 297 L CB 0.108 42.439 42.059 0.453 0.000 1.349 297 L HN 0.964 nan 8.230 nan 0.000 0.439 298 T N -1.964 112.670 114.554 0.133 0.000 2.946 298 T HA 0.610 4.960 4.350 0.001 0.000 0.295 298 T C -0.200 174.573 174.700 0.121 0.000 1.143 298 T CA -0.457 61.680 62.100 0.061 0.000 0.944 298 T CB 0.921 69.654 68.868 -0.226 0.000 1.800 298 T HN 0.159 nan 8.240 nan 0.000 0.590 299 F N -1.739 118.097 119.950 -0.190 0.000 2.598 299 F HA 0.832 5.360 4.527 0.001 0.000 0.327 299 F C 0.038 175.650 175.800 -0.314 0.000 1.057 299 F CA -1.443 56.281 58.000 -0.460 0.000 0.957 299 F CB 1.845 40.100 39.000 -1.242 0.000 1.278 299 F HN 0.505 nan 8.300 nan 0.000 0.484 300 S N 1.238 116.916 115.700 -0.035 0.000 2.605 300 S HA 0.364 4.835 4.470 0.001 0.000 0.142 300 S C -1.476 173.341 174.600 0.363 0.000 1.452 300 S CA -0.340 57.910 58.200 0.083 0.000 1.240 300 S CB -0.531 62.703 63.200 0.056 0.000 1.538 300 S HN 0.643 nan 8.310 nan 0.000 0.394 301 Y N 0.365 120.839 120.300 0.291 0.000 2.320 301 Y HA 0.510 5.061 4.550 0.001 0.000 0.324 301 Y C 1.510 177.491 175.900 0.136 0.000 1.190 301 Y CA -0.647 57.568 58.100 0.192 0.000 1.215 301 Y CB 1.433 39.988 38.460 0.159 0.000 1.221 301 Y HN 0.542 nan 8.280 nan 0.000 0.486 302 G N 1.456 110.406 108.800 0.250 0.000 2.534 302 G HA2 0.005 3.966 3.960 0.001 0.000 0.220 302 G HA3 0.005 3.966 3.960 0.001 0.000 0.220 302 G C 1.209 176.174 174.900 0.107 0.000 1.699 302 G CA -0.178 45.007 45.100 0.142 0.000 0.769 302 G HN 0.406 nan 8.290 nan 0.000 0.632 303 R N 1.062 121.600 120.500 0.063 0.000 2.235 303 R HA 0.123 4.464 4.340 0.001 0.000 0.213 303 R C 2.497 178.810 176.300 0.021 0.000 1.059 303 R CA 0.951 57.075 56.100 0.040 0.000 0.997 303 R CB -0.555 29.754 30.300 0.014 0.000 0.884 303 R HN 0.340 nan 8.270 nan 0.000 0.462 304 A N 0.243 123.055 122.820 -0.013 0.000 2.168 304 A HA 0.018 4.338 4.320 0.001 0.000 0.215 304 A C 1.669 179.293 177.584 0.067 0.000 1.152 304 A CA 0.723 52.719 52.037 -0.068 0.000 0.716 304 A CB 0.003 18.779 19.000 -0.373 0.000 0.794 304 A HN 0.205 nan 8.150 nan 0.000 0.465 305 L N -1.972 119.338 121.223 0.145 0.000 3.069 305 L HA 0.242 4.582 4.340 0.001 0.000 0.271 305 L C 1.241 178.214 176.870 0.172 0.000 1.201 305 L CA 0.141 55.105 54.840 0.208 0.000 1.015 305 L CB 0.338 42.575 42.059 0.298 0.000 1.371 305 L HN 0.350 nan 8.230 nan 0.000 0.574 306 Q N -1.015 118.853 119.800 0.113 0.000 2.101 306 Q HA 0.245 4.586 4.340 0.001 0.000 0.236 306 Q C 2.034 178.109 176.000 0.125 0.000 0.772 306 Q CA 0.509 56.376 55.803 0.107 0.000 0.944 306 Q CB 0.866 29.675 28.738 0.118 0.000 1.171 306 Q HN 0.377 nan 8.270 nan 0.000 0.463 307 A N 1.017 123.890 122.820 0.087 0.000 1.884 307 A HA -0.241 4.080 4.320 0.001 0.000 0.219 307 A C 2.109 179.744 177.584 0.086 0.000 1.197 307 A CA 2.354 54.431 52.037 0.068 0.000 0.637 307 A CB -0.582 18.439 19.000 0.034 0.000 0.827 307 A HN 0.241 nan 8.150 nan 0.000 0.450 308 S N -0.519 115.236 115.700 0.092 0.000 2.414 308 S HA 0.148 4.618 4.470 0.001 0.000 0.227 308 S C 2.263 176.949 174.600 0.142 0.000 1.022 308 S CA 0.864 59.124 58.200 0.101 0.000 0.958 308 S CB -0.384 62.868 63.200 0.086 0.000 0.797 308 S HN 0.805 nan 8.310 nan 0.000 0.493 309 A N 1.593 124.511 122.820 0.162 0.000 1.902 309 A HA -0.024 4.297 4.320 0.001 0.000 0.217 309 A C 2.118 179.879 177.584 0.294 0.000 1.181 309 A CA 1.159 53.310 52.037 0.191 0.000 0.623 309 A CB -0.730 18.340 19.000 0.116 0.000 0.818 309 A HN 0.426 nan 8.150 nan 0.000 0.443 310 L N -0.897 120.503 121.223 0.295 0.000 2.005 310 L HA -0.192 4.149 4.340 0.001 0.000 0.207 310 L C 2.632 179.667 176.870 0.275 0.000 1.072 310 L CA 2.013 57.043 54.840 0.317 0.000 0.744 310 L CB -0.292 41.852 42.059 0.141 0.000 0.895 310 L HN 0.410 nan 8.230 nan 0.000 0.433 311 K N 0.265 120.764 120.400 0.165 0.000 2.044 311 K HA -0.198 4.122 4.320 0.001 0.000 0.210 311 K C 1.883 178.555 176.600 0.121 0.000 1.049 311 K CA 1.887 58.237 56.287 0.105 0.000 0.927 311 K CB -0.390 32.154 32.500 0.072 0.000 0.713 311 K HN 0.296 nan 8.250 nan 0.000 0.443 312 A N -0.541 122.376 122.820 0.162 0.000 1.968 312 A HA -0.089 4.231 4.320 0.001 0.000 0.217 312 A C 2.035 179.756 177.584 0.228 0.000 1.169 312 A CA 1.280 53.413 52.037 0.161 0.000 0.638 312 A CB -1.011 18.081 19.000 0.153 0.000 0.812 312 A HN 0.671 nan 8.150 nan 0.000 0.446 313 W N 0.478 121.831 121.300 0.089 0.000 2.353 313 W HA 0.074 4.734 4.660 0.001 0.000 0.319 313 W C 1.620 178.185 176.519 0.077 0.000 1.207 313 W CA 2.162 59.575 57.345 0.113 0.000 1.291 313 W CB -0.804 28.757 29.460 0.169 0.000 1.159 313 W HN 0.701 nan 8.180 nan 0.000 0.478 314 G N -0.163 108.562 108.800 -0.125 0.000 2.233 314 G HA2 -0.080 3.881 3.960 0.001 0.000 0.270 314 G HA3 -0.080 3.881 3.960 0.001 0.000 0.270 314 G C 1.327 175.817 174.900 -0.683 0.000 1.011 314 G CA 1.428 46.321 45.100 -0.345 0.000 0.762 314 G HN 1.629 nan 8.290 nan 0.000 0.511 315 G N -1.100 106.776 108.800 -1.539 0.000 2.417 315 G HA2 -0.288 3.672 3.960 0.001 0.000 0.233 315 G HA3 -0.288 3.672 3.960 0.001 0.000 0.233 315 G C 0.536 175.030 174.900 -0.676 0.000 1.103 315 G CA 0.985 45.305 45.100 -1.300 0.000 0.647 315 G HN 1.210 nan 8.290 nan 0.000 0.512 316 K N 1.868 122.020 120.400 -0.413 0.000 2.395 316 K HA 0.409 4.730 4.320 0.001 0.000 0.283 316 K C 1.375 178.028 176.600 0.089 0.000 1.068 316 K CA 0.283 56.498 56.287 -0.121 0.000 1.039 316 K CB 0.684 33.147 32.500 -0.062 0.000 0.924 316 K HN 0.452 nan 8.250 nan 0.000 0.468 317 K N 2.266 122.736 120.400 0.117 0.000 2.360 317 K HA -0.197 4.124 4.320 0.001 0.000 0.201 317 K C 1.062 177.822 176.600 0.268 0.000 1.046 317 K CA 1.412 57.856 56.287 0.261 0.000 0.945 317 K CB 0.185 32.687 32.500 0.002 0.000 0.750 317 K HN 0.661 nan 8.250 nan 0.000 0.464 318 E N 0.097 120.394 120.200 0.162 0.000 2.299 318 E HA -0.068 4.282 4.350 0.001 0.000 0.193 318 E C 0.846 177.536 176.600 0.150 0.000 0.998 318 E CA 0.580 57.060 56.400 0.135 0.000 0.851 318 E CB -0.051 29.696 29.700 0.078 0.000 0.795 318 E HN 0.172 nan 8.360 nan 0.000 0.492 319 N N 1.745 120.551 118.700 0.177 0.000 2.461 319 N HA 0.018 4.758 4.740 0.001 0.000 0.188 319 N C 1.942 177.600 175.510 0.247 0.000 1.134 319 N CA 0.311 53.469 53.050 0.180 0.000 0.878 319 N CB -0.117 38.464 38.487 0.157 0.000 0.972 319 N HN 0.410 nan 8.380 nan 0.000 0.456 320 L N -0.892 120.509 121.223 0.296 0.000 2.021 320 L HA -0.163 4.177 4.340 0.001 0.000 0.215 320 L C 1.962 178.924 176.870 0.153 0.000 1.074 320 L CA 1.610 56.607 54.840 0.262 0.000 0.760 320 L CB -0.462 41.749 42.059 0.254 0.000 0.889 320 L HN -0.163 nan 8.230 nan 0.000 0.433 321 K N 0.954 121.431 120.400 0.128 0.000 2.032 321 K HA -0.057 4.263 4.320 0.001 0.000 0.209 321 K C 2.315 178.970 176.600 0.091 0.000 1.048 321 K CA 1.944 58.286 56.287 0.091 0.000 0.927 321 K CB -0.933 31.613 32.500 0.077 0.000 0.712 321 K HN 0.567 nan 8.250 nan 0.000 0.441 322 A N 0.485 123.367 122.820 0.104 0.000 1.902 322 A HA -0.112 4.209 4.320 0.001 0.000 0.217 322 A C 2.339 179.992 177.584 0.114 0.000 1.181 322 A CA 2.144 54.240 52.037 0.098 0.000 0.623 322 A CB -0.979 18.081 19.000 0.099 0.000 0.818 322 A HN 0.313 nan 8.150 nan 0.000 0.443 323 A N -0.801 122.108 122.820 0.150 0.000 1.902 323 A HA -0.223 4.097 4.320 0.001 0.000 0.217 323 A C 2.132 179.794 177.584 0.129 0.000 1.181 323 A CA 1.687 53.823 52.037 0.165 0.000 0.623 323 A CB -0.564 18.574 19.000 0.230 0.000 0.818 323 A HN 0.661 nan 8.150 nan 0.000 0.443 324 Q N -1.312 118.549 119.800 0.101 0.000 2.119 324 Q HA -0.186 4.155 4.340 0.001 0.000 0.201 324 Q C 2.066 178.133 176.000 0.111 0.000 0.972 324 Q CA 1.414 57.284 55.803 0.111 0.000 0.847 324 Q CB -0.101 28.674 28.738 0.063 0.000 0.903 324 Q HN 0.704 nan 8.270 nan 0.000 0.433 325 E N 0.944 121.191 120.200 0.078 0.000 2.106 325 E HA -0.184 4.167 4.350 0.001 0.000 0.192 325 E C 1.726 178.357 176.600 0.051 0.000 0.984 325 E CA 1.069 57.498 56.400 0.048 0.000 0.806 325 E CB 0.150 29.878 29.700 0.045 0.000 0.750 325 E HN 0.225 nan 8.360 nan 0.000 0.458 326 E N -0.313 119.940 120.200 0.087 0.000 2.051 326 E HA -0.224 4.127 4.350 0.001 0.000 0.192 326 E C 2.092 178.762 176.600 0.116 0.000 0.991 326 E CA 1.283 57.739 56.400 0.094 0.000 0.799 326 E CB -0.769 29.000 29.700 0.115 0.000 0.748 326 E HN 0.542 nan 8.360 nan 0.000 0.449 327 Y N 1.682 121.985 120.300 0.005 0.000 2.097 327 Y HA -0.258 4.292 4.550 0.001 0.000 0.282 327 Y C 2.354 178.243 175.900 -0.017 0.000 1.152 327 Y CA 1.331 59.423 58.100 -0.014 0.000 1.136 327 Y CB -0.103 38.329 38.460 -0.046 0.000 0.975 327 Y HN -0.191 nan 8.280 nan 0.000 0.498 328 V N 1.247 120.994 119.914 -0.277 0.000 2.392 328 V HA -0.344 3.776 4.120 0.001 0.000 0.249 328 V C 2.224 178.196 176.094 -0.203 0.000 1.059 328 V CA 2.343 64.434 62.300 -0.348 0.000 1.051 328 V CB -0.666 31.053 31.823 -0.174 0.000 0.658 328 V HN 0.394 nan 8.190 nan 0.000 0.455 329 K N -0.435 119.909 120.400 -0.094 0.000 2.026 329 K HA -0.154 4.166 4.320 0.001 0.000 0.208 329 K C 2.455 179.021 176.600 -0.056 0.000 1.048 329 K CA 1.205 57.465 56.287 -0.045 0.000 0.929 329 K CB -0.230 32.271 32.500 0.001 0.000 0.713 329 K HN 0.258 nan 8.250 nan 0.000 0.439 330 R N 0.477 120.941 120.500 -0.061 0.000 2.092 330 R HA -0.030 4.311 4.340 0.001 0.000 0.231 330 R C 2.225 178.418 176.300 -0.179 0.000 1.119 330 R CA 1.384 57.435 56.100 -0.081 0.000 0.970 330 R CB -1.027 29.267 30.300 -0.009 0.000 0.864 330 R HN 0.245 nan 8.270 nan 0.000 0.440 331 A N 1.289 123.975 122.820 -0.224 0.000 1.858 331 A HA -0.105 4.215 4.320 0.001 0.000 0.216 331 A C 2.388 179.852 177.584 -0.199 0.000 1.190 331 A CA 1.248 53.130 52.037 -0.259 0.000 0.617 331 A CB -0.696 18.084 19.000 -0.365 0.000 0.827 331 A HN 0.209 nan 8.150 nan 0.000 0.443 332 L N -0.765 120.371 121.223 -0.145 0.000 2.131 332 L HA -0.212 4.129 4.340 0.001 0.000 0.210 332 L C 3.049 179.895 176.870 -0.039 0.000 1.092 332 L CA 0.982 55.781 54.840 -0.070 0.000 0.759 332 L CB -0.566 41.465 42.059 -0.046 0.000 0.903 332 L HN 0.464 nan 8.230 nan 0.000 0.435 333 A N 0.114 122.897 122.820 -0.062 0.000 1.898 333 A HA -0.173 4.147 4.320 0.001 0.000 0.216 333 A C 2.055 179.470 177.584 -0.282 0.000 1.181 333 A CA 1.659 53.673 52.037 -0.038 0.000 0.620 333 A CB -0.414 18.541 19.000 -0.075 0.000 0.819 333 A HN 0.441 nan 8.150 nan 0.000 0.442 334 N N -0.489 117.976 118.700 -0.393 0.000 2.376 334 N HA -0.064 4.677 4.740 0.001 0.000 0.177 334 N C 1.890 177.247 175.510 -0.254 0.000 1.024 334 N CA 1.120 53.834 53.050 -0.559 0.000 0.893 334 N CB -0.110 37.649 38.487 -1.214 0.000 0.980 334 N HN 0.453 nan 8.380 nan 0.000 0.439 335 S N 1.050 116.696 115.700 -0.089 0.000 2.382 335 S HA 0.032 4.503 4.470 0.001 0.000 0.228 335 S C 1.966 176.615 174.600 0.080 0.000 1.027 335 S CA 0.698 58.962 58.200 0.107 0.000 0.991 335 S CB -0.045 63.194 63.200 0.065 0.000 0.823 335 S HN 0.198 nan 8.310 nan 0.000 0.469 336 L N 0.819 122.073 121.223 0.052 0.000 2.068 336 L HA 0.065 4.406 4.340 0.001 0.000 0.204 336 L C 2.996 179.922 176.870 0.094 0.000 1.076 336 L CA 0.992 55.886 54.840 0.091 0.000 0.753 336 L CB -0.859 41.293 42.059 0.155 0.000 0.910 336 L HN 0.365 nan 8.230 nan 0.000 0.439 337 A N 0.568 123.409 122.820 0.035 0.000 1.892 337 A HA -0.301 4.019 4.320 0.001 0.000 0.218 337 A C 2.280 179.899 177.584 0.059 0.000 1.188 337 A CA 2.007 54.045 52.037 0.002 0.000 0.631 337 A CB -1.355 17.531 19.000 -0.190 0.000 0.822 337 A HN 0.731 nan 8.150 nan 0.000 0.447 338 C N -1.676 117.684 119.300 0.099 0.000 2.526 338 C HA 0.290 4.751 4.460 0.001 0.000 0.286 338 C C 1.369 176.422 174.990 0.105 0.000 1.416 338 C CA 0.437 59.538 59.018 0.139 0.000 1.671 338 C CB -1.838 26.023 27.740 0.201 0.000 1.650 338 C HN 0.616 nan 8.230 nan 0.000 0.590 339 Q N -0.172 119.681 119.800 0.088 0.000 2.103 339 Q HA 0.255 4.596 4.340 0.001 0.000 0.219 339 Q C 1.332 177.373 176.000 0.068 0.000 0.784 339 Q CA 0.359 56.205 55.803 0.072 0.000 1.014 339 Q CB 0.960 29.736 28.738 0.063 0.000 1.183 339 Q HN 0.702 nan 8.270 nan 0.000 0.469 340 G N 3.078 111.924 108.800 0.077 0.000 2.283 340 G HA2 -0.324 3.636 3.960 0.001 0.000 0.280 340 G HA3 -0.324 3.636 3.960 0.001 0.000 0.280 340 G C 0.212 175.156 174.900 0.075 0.000 1.029 340 G CA 1.175 46.320 45.100 0.074 0.000 0.840 340 G HN 0.415 nan 8.290 nan 0.000 0.505 341 K N -1.186 119.269 120.400 0.092 0.000 3.123 341 K HA 0.448 4.768 4.320 0.001 0.000 0.209 341 K C -0.030 176.635 176.600 0.109 0.000 1.132 341 K CA -1.064 55.268 56.287 0.075 0.000 0.992 341 K CB 0.756 33.288 32.500 0.052 0.000 0.773 341 K HN 0.212 nan 8.250 nan 0.000 0.458 342 Y N 1.762 122.060 120.300 -0.004 0.000 2.301 342 Y HA 0.216 4.766 4.550 0.001 0.000 0.328 342 Y C -0.260 175.633 175.900 -0.012 0.000 1.242 342 Y CA -0.143 57.949 58.100 -0.013 0.000 1.323 342 Y CB 1.306 39.753 38.460 -0.023 0.000 1.266 342 Y HN 0.136 nan 8.280 nan 0.000 0.527 343 T N 8.558 122.517 114.554 -0.990 0.000 2.875 343 T HA 0.219 4.570 4.350 0.001 0.000 0.307 343 T C -2.589 171.424 174.700 -1.145 0.000 1.013 343 T CA -1.257 60.354 62.100 -0.815 0.000 0.970 343 T CB 0.086 68.665 68.868 -0.481 0.000 0.986 343 T HN 0.426 nan 8.240 nan 0.000 0.536 344 P HA 0.056 nan 4.420 nan 0.000 0.254 344 P C 0.314 177.504 177.300 -0.183 0.000 1.467 344 P CA 0.005 62.927 63.100 -0.297 0.000 1.281 344 P CB -0.475 31.165 31.700 -0.100 0.000 1.754 345 S N 0.485 116.084 115.700 -0.169 0.000 2.582 345 S HA 0.383 4.853 4.470 0.001 0.000 0.249 345 S C 1.143 175.760 174.600 0.028 0.000 1.072 345 S CA -0.241 57.928 58.200 -0.053 0.000 1.115 345 S CB 0.112 63.291 63.200 -0.035 0.000 0.790 345 S HN 0.380 nan 8.310 nan 0.000 0.459 346 G N 0.817 109.642 108.800 0.042 0.000 2.694 346 G HA2 0.351 4.311 3.960 0.001 0.000 0.212 346 G HA3 0.351 4.311 3.960 0.001 0.000 0.212 346 G C 0.026 174.958 174.900 0.053 0.000 2.030 346 G CA -0.154 44.986 45.100 0.067 0.000 0.731 346 G HN 0.432 nan 8.290 nan 0.000 0.795 347 Q N -0.692 119.152 119.800 0.074 0.000 2.468 347 Q HA -0.053 4.287 4.340 0.001 0.000 0.289 347 Q C 0.165 176.195 176.000 0.049 0.000 1.299 347 Q CA 0.811 56.652 55.803 0.063 0.000 0.838 347 Q CB -1.630 27.130 28.738 0.036 0.000 1.195 347 Q HN 2.321 nan 8.270 nan 0.000 0.456 348 A N -2.665 120.192 122.820 0.062 0.000 3.122 348 A HA 0.182 4.502 4.320 0.001 0.000 0.272 348 A C 0.169 177.773 177.584 0.033 0.000 1.344 348 A CA 0.824 52.887 52.037 0.043 0.000 0.735 348 A CB -1.582 17.434 19.000 0.026 0.000 1.063 348 A HN 1.444 nan 8.150 nan 0.000 0.425 349 G N -0.765 108.058 108.800 0.039 0.000 2.413 349 G HA2 0.894 4.854 3.960 0.001 0.000 0.285 349 G HA3 0.894 4.854 3.960 0.001 0.000 0.285 349 G C -0.567 174.354 174.900 0.035 0.000 1.337 349 G CA 1.108 46.227 45.100 0.032 0.000 1.324 349 G HN 2.645 nan 8.290 nan 0.000 0.611 350 A N 0.993 123.827 122.820 0.023 0.000 2.596 350 A HA 0.829 5.149 4.320 0.001 0.000 0.305 350 A C 0.112 177.700 177.584 0.006 0.000 1.032 350 A CA -0.032 52.014 52.037 0.015 0.000 0.776 350 A CB 0.303 19.307 19.000 0.007 0.000 1.253 350 A HN 2.568 nan 8.150 nan 0.000 0.402 351 A N 1.387 124.210 122.820 0.006 0.000 2.540 351 A HA 0.453 4.773 4.320 0.001 0.000 0.268 351 A C 0.969 178.547 177.584 -0.009 0.000 1.061 351 A CA 0.785 52.823 52.037 0.002 0.000 0.821 351 A CB -0.745 18.259 19.000 0.007 0.000 0.970 351 A HN 2.344 nan 8.150 nan 0.000 0.524 352 A N 4.034 126.849 122.820 -0.009 0.000 2.545 352 A HA 0.441 4.761 4.320 0.001 0.000 0.297 352 A C 1.216 178.785 177.584 -0.024 0.000 1.340 352 A CA 0.324 52.351 52.037 -0.017 0.000 1.016 352 A CB -0.274 18.720 19.000 -0.011 0.000 1.122 352 A HN 0.872 nan 8.150 nan 0.000 0.537 353 S N 1.467 117.146 115.700 -0.035 0.000 2.431 353 S HA 0.168 4.639 4.470 0.001 0.000 0.210 353 S C 0.738 175.295 174.600 -0.072 0.000 1.013 353 S CA 0.549 58.721 58.200 -0.047 0.000 0.920 353 S CB 0.092 63.265 63.200 -0.046 0.000 0.882 353 S HN 0.866 nan 8.310 nan 0.000 0.567 354 E N -0.531 119.615 120.200 -0.090 0.000 2.430 354 E HA 0.442 4.792 4.350 0.001 0.000 0.279 354 E C -0.330 176.208 176.600 -0.104 0.000 1.003 354 E CA -0.112 56.204 56.400 -0.139 0.000 0.801 354 E CB 1.570 31.130 29.700 -0.234 0.000 1.313 354 E HN 0.277 nan 8.360 nan 0.000 0.459 355 S N 1.831 117.479 115.700 -0.086 0.000 3.026 355 S HA 0.499 4.969 4.470 0.001 0.000 0.169 355 S C 0.508 175.116 174.600 0.013 0.000 0.680 355 S CA 0.052 58.234 58.200 -0.030 0.000 0.826 355 S CB -0.238 62.973 63.200 0.019 0.000 0.779 355 S HN 0.552 nan 8.310 nan 0.000 0.664 356 L N -4.045 117.256 121.223 0.131 0.000 2.656 356 L HA 0.812 5.152 4.340 0.001 0.000 0.252 356 L C -0.437 176.685 176.870 0.419 0.000 1.129 356 L CA -1.383 53.599 54.840 0.236 0.000 0.962 356 L CB 0.015 42.225 42.059 0.251 0.000 1.565 356 L HN 0.388 nan 8.230 nan 0.000 0.389 357 F N -1.156 118.885 119.950 0.151 0.000 2.183 357 F HA -0.227 4.300 4.527 0.001 0.000 0.318 357 F C 0.763 176.644 175.800 0.134 0.000 0.636 357 F CA 1.122 59.190 58.000 0.114 0.000 0.912 357 F CB -0.953 38.077 39.000 0.050 0.000 4.135 357 F HN 0.603 nan 8.300 nan 0.000 0.137 358 I N -1.549 118.987 120.570 -0.055 0.000 4.922 358 I HA 0.038 4.208 4.170 0.001 0.000 0.331 358 I C 0.094 176.181 176.117 -0.050 0.000 1.260 358 I CA 0.696 61.956 61.300 -0.066 0.000 1.366 358 I CB 0.345 38.233 38.000 -0.188 0.000 1.386 358 I HN 0.384 nan 8.210 nan 0.000 0.483 359 S N 3.391 119.065 115.700 -0.044 0.000 2.589 359 S HA -0.003 4.467 4.470 0.001 0.000 0.306 359 S C 0.616 175.079 174.600 -0.228 0.000 1.221 359 S CA 0.185 58.342 58.200 -0.072 0.000 1.159 359 S CB -0.130 63.068 63.200 -0.002 0.000 0.990 359 S HN 0.550 nan 8.310 nan 0.000 0.514 360 N N 1.524 120.142 118.700 -0.136 0.000 2.780 360 N HA -0.192 4.548 4.740 0.001 0.000 0.248 360 N C -1.401 174.070 175.510 -0.065 0.000 1.102 360 N CA 0.605 53.585 53.050 -0.116 0.000 0.697 360 N CB -1.485 36.924 38.487 -0.130 0.000 1.028 360 N HN 0.805 nan 8.380 nan 0.000 0.554 361 H N -1.114 117.971 119.070 0.025 0.000 2.490 361 H HA 0.583 5.140 4.556 0.001 0.000 0.230 361 H C 1.015 176.365 175.328 0.037 0.000 1.417 361 H CA -0.004 56.057 56.048 0.022 0.000 1.449 361 H CB 0.364 30.140 29.762 0.024 0.000 1.649 361 H HN 0.311 nan 8.280 nan 0.000 0.519 362 A N 1.977 124.896 122.820 0.165 0.000 1.827 362 A HA 0.055 4.375 4.320 0.001 0.000 0.215 362 A C 0.350 178.100 177.584 0.278 0.000 1.212 362 A CA 2.156 54.309 52.037 0.192 0.000 0.624 362 A CB -0.208 18.915 19.000 0.206 0.000 0.853 362 A HN 0.616 nan 8.150 nan 0.000 0.450 363 Y N 0.000 120.308 120.300 0.013 0.000 2.660 363 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 363 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 363 Y CB 0.000 38.453 38.460 -0.011 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758