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 1qmh_1_A DATA FIRST_RESID 5 DATA SEQUENCE MIALDGAQGE GGGQILRSAL SLSMITGQPF TITSIRAGRA KPGLLRQHLT DATA SEQUENCE AVKAATEICG ATVEGAELGS QRLLFRPGTV RGGDYRFAIG SAGSCTLVLQ DATA SEQUENCE TVLPALWFAD GPSRVEVSGG TDNPSAPPAD FIRRVLEPLL AKIGIHQQTT DATA SEQUENCE LLRHGFYPAG GGVVATEVSP VASFNTLQLG ERGNIVQMRG EVLLAGVPRH DATA SEQUENCE VAEREIATLA GSFSLHEQNI HNLPRDQGPG NTVSLEVESE NITERFFVVG DATA SEQUENCE EKRVSAEVVA AQLVKEVKRY LASTAAVGEY LADQLVLPMA LAGAGEFTVA DATA SEQUENCE HPSCHLLTNI AVVERFLPVR FSLIETDGVT RVSI 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.289 176.300 -0.019 0.000 1.140 5 M CA 0.000 55.306 55.300 0.010 0.000 0.988 5 M CB 0.000 32.607 32.600 0.012 0.000 1.302 6 I N 3.457 123.998 120.570 -0.047 0.000 2.496 6 I HA 0.529 4.699 4.170 0.000 0.000 0.285 6 I C 0.588 176.713 176.117 0.015 0.000 1.080 6 I CA -0.292 60.934 61.300 -0.124 0.000 1.404 6 I CB 1.289 39.020 38.000 -0.448 0.000 1.403 6 I HN 0.809 nan 8.210 nan 0.000 0.539 7 A N 8.283 131.102 122.820 -0.002 0.000 2.256 7 A HA 0.679 4.999 4.320 0.000 0.000 0.317 7 A C -0.558 177.051 177.584 0.042 0.000 1.318 7 A CA -0.480 51.583 52.037 0.043 0.000 0.894 7 A CB 0.312 19.323 19.000 0.017 0.000 1.165 7 A HN 0.675 nan 8.150 nan 0.000 0.525 8 L N 1.963 123.247 121.223 0.102 0.000 2.309 8 L HA 0.357 4.697 4.340 0.000 0.000 0.282 8 L C -0.401 176.500 176.870 0.052 0.000 1.036 8 L CA -0.836 54.044 54.840 0.067 0.000 0.806 8 L CB 1.824 43.938 42.059 0.093 0.000 1.220 8 L HN 0.731 nan 8.230 nan 0.000 0.429 9 D N 1.798 122.212 120.400 0.023 0.000 2.347 9 D HA 0.179 4.819 4.640 0.000 0.000 0.235 9 D C 1.094 177.400 176.300 0.009 0.000 1.149 9 D CA -0.287 53.722 54.000 0.015 0.000 0.850 9 D CB 1.857 42.659 40.800 0.003 0.000 1.061 9 D HN 0.603 nan 8.370 nan 0.000 0.487 10 G N 2.777 111.583 108.800 0.011 0.000 2.708 10 G HA2 0.010 3.970 3.960 0.000 0.000 0.210 10 G HA3 0.010 3.970 3.960 0.000 0.000 0.210 10 G C 0.939 175.830 174.900 -0.015 0.000 1.141 10 G CA 0.437 45.534 45.100 -0.004 0.000 0.788 10 G HN 0.578 nan 8.290 nan 0.000 0.531 11 A N -0.023 122.791 122.820 -0.011 0.000 2.460 11 A HA 0.356 4.676 4.320 0.000 0.000 0.258 11 A C 1.152 178.724 177.584 -0.019 0.000 1.300 11 A CA -0.284 51.743 52.037 -0.016 0.000 0.913 11 A CB -0.166 18.827 19.000 -0.012 0.000 1.031 11 A HN 0.529 nan 8.150 nan 0.000 0.512 12 Q N -0.819 118.969 119.800 -0.021 0.000 2.312 12 Q HA 0.507 4.847 4.340 0.000 0.000 0.236 12 Q C 0.804 176.781 176.000 -0.038 0.000 0.965 12 Q CA 0.015 55.802 55.803 -0.026 0.000 0.894 12 Q CB 0.747 29.471 28.738 -0.023 0.000 1.225 12 Q HN 0.864 nan 8.270 nan 0.000 0.478 13 G N 2.878 111.649 108.800 -0.047 0.000 2.622 13 G HA2 -0.480 3.480 3.960 0.000 0.000 0.307 13 G HA3 -0.480 3.480 3.960 0.000 0.000 0.307 13 G C 0.530 175.379 174.900 -0.086 0.000 1.226 13 G CA 0.847 45.904 45.100 -0.072 0.000 0.997 13 G HN 0.980 nan 8.290 nan 0.000 0.551 14 E N 1.185 121.311 120.200 -0.124 0.000 2.358 14 E HA 0.384 4.734 4.350 0.000 0.000 0.195 14 E C 1.844 178.413 176.600 -0.052 0.000 1.010 14 E CA 1.396 57.724 56.400 -0.119 0.000 0.856 14 E CB -0.605 28.968 29.700 -0.212 0.000 0.795 14 E HN 2.415 nan 8.360 nan 0.000 0.504 15 G N -0.172 108.604 108.800 -0.041 0.000 2.298 15 G HA2 -0.099 3.861 3.960 0.000 0.000 0.287 15 G HA3 -0.099 3.861 3.960 0.000 0.000 0.287 15 G C 0.338 175.227 174.900 -0.018 0.000 1.075 15 G CA 0.211 45.295 45.100 -0.026 0.000 0.960 15 G HN 0.795 nan 8.290 nan 0.000 0.502 16 G N -1.020 107.776 108.800 -0.006 0.000 3.259 16 G HA2 0.713 4.673 3.960 0.000 0.000 0.178 16 G HA3 0.713 4.673 3.960 0.000 0.000 0.178 16 G C 1.291 176.165 174.900 -0.044 0.000 1.129 16 G CA 0.557 45.652 45.100 -0.009 0.000 0.816 16 G HN 1.119 nan 8.290 nan 0.000 0.634 17 G N -0.616 108.176 108.800 -0.014 0.000 2.422 17 G HA2 -0.126 3.834 3.960 0.000 0.000 0.218 17 G HA3 -0.126 3.834 3.960 0.000 0.000 0.218 17 G C 1.559 176.452 174.900 -0.011 0.000 1.140 17 G CA 1.479 46.562 45.100 -0.029 0.000 0.775 17 G HN 0.604 nan 8.290 nan 0.000 0.545 18 Q N -0.136 119.674 119.800 0.016 0.000 2.096 18 Q HA -0.209 4.131 4.340 0.000 0.000 0.208 18 Q C 2.385 178.359 176.000 -0.043 0.000 0.993 18 Q CA 1.799 57.602 55.803 0.001 0.000 0.862 18 Q CB -0.262 28.515 28.738 0.065 0.000 0.915 18 Q HN 0.425 nan 8.270 nan 0.000 0.416 19 I N 0.465 121.009 120.570 -0.043 0.000 2.091 19 I HA -0.301 3.869 4.170 0.000 0.000 0.239 19 I C 2.278 178.328 176.117 -0.110 0.000 1.061 19 I CA 1.147 62.406 61.300 -0.069 0.000 1.317 19 I CB -0.805 37.166 38.000 -0.048 0.000 1.031 19 I HN 0.355 nan 8.210 nan 0.000 0.401 20 L N 0.454 121.622 121.223 -0.091 0.000 2.012 20 L HA -0.204 4.136 4.340 0.000 0.000 0.210 20 L C 2.621 179.412 176.870 -0.133 0.000 1.073 20 L CA 1.849 56.638 54.840 -0.084 0.000 0.748 20 L CB -0.545 41.466 42.059 -0.080 0.000 0.891 20 L HN 0.116 nan 8.230 nan 0.000 0.431 21 R N -1.086 119.342 120.500 -0.119 0.000 2.092 21 R HA -0.069 4.271 4.340 0.000 0.000 0.231 21 R C 2.285 178.457 176.300 -0.212 0.000 1.119 21 R CA 1.374 57.385 56.100 -0.148 0.000 0.970 21 R CB -0.446 29.793 30.300 -0.102 0.000 0.864 21 R HN 0.393 nan 8.270 nan 0.000 0.440 22 S N 0.774 116.347 115.700 -0.212 0.000 2.368 22 S HA -0.117 4.353 4.470 0.000 0.000 0.224 22 S C 2.052 176.398 174.600 -0.423 0.000 1.029 22 S CA 1.245 59.293 58.200 -0.254 0.000 0.988 22 S CB -0.096 62.991 63.200 -0.189 0.000 0.838 22 S HN 0.467 nan 8.310 nan 0.000 0.462 23 A N 1.281 123.803 122.820 -0.496 0.000 1.930 23 A HA 0.066 4.386 4.320 0.000 0.000 0.217 23 A C 2.102 179.195 177.584 -0.818 0.000 1.175 23 A CA 0.936 52.441 52.037 -0.887 0.000 0.627 23 A CB -0.663 17.729 19.000 -1.013 0.000 0.815 23 A HN 0.429 nan 8.150 nan 0.000 0.443 24 L N -0.382 120.558 121.223 -0.471 0.000 2.012 24 L HA -0.201 4.139 4.340 0.000 0.000 0.210 24 L C 2.920 179.589 176.870 -0.336 0.000 1.073 24 L CA 1.620 56.226 54.840 -0.390 0.000 0.748 24 L CB -0.447 41.353 42.059 -0.431 0.000 0.891 24 L HN 0.340 nan 8.230 nan 0.000 0.431 25 S N -0.049 115.443 115.700 -0.347 0.000 2.348 25 S HA -0.156 4.314 4.470 0.000 0.000 0.221 25 S C 1.956 176.357 174.600 -0.332 0.000 1.033 25 S CA 1.273 59.293 58.200 -0.300 0.000 1.010 25 S CB -0.365 62.658 63.200 -0.295 0.000 0.891 25 S HN 0.266 nan 8.310 nan 0.000 0.442 26 L N 1.117 122.026 121.223 -0.524 0.000 2.083 26 L HA -0.113 4.227 4.340 0.000 0.000 0.209 26 L C 2.752 179.304 176.870 -0.529 0.000 1.083 26 L CA 1.216 55.665 54.840 -0.652 0.000 0.752 26 L CB -0.569 40.800 42.059 -1.151 0.000 0.899 26 L HN 0.354 nan 8.230 nan 0.000 0.433 27 S N 0.109 115.517 115.700 -0.486 0.000 2.353 27 S HA -0.251 4.219 4.470 0.000 0.000 0.222 27 S C 2.090 176.782 174.600 0.153 0.000 1.035 27 S CA 1.571 59.849 58.200 0.129 0.000 1.025 27 S CB -0.151 63.377 63.200 0.547 0.000 0.902 27 S HN 0.296 nan 8.310 nan 0.000 0.440 28 M N 0.398 120.070 119.600 0.120 0.000 2.108 28 M HA -0.087 4.393 4.480 0.000 0.000 0.261 28 M C 2.193 178.487 176.300 -0.010 0.000 1.066 28 M CA 1.681 57.042 55.300 0.100 0.000 1.107 28 M CB -0.666 31.995 32.600 0.101 0.000 1.356 28 M HN 0.365 nan 8.290 nan 0.000 0.406 29 I N -0.066 120.420 120.570 -0.141 0.000 2.252 29 I HA -0.233 3.937 4.170 0.000 0.000 0.245 29 I C 2.666 178.610 176.117 -0.290 0.000 1.102 29 I CA 1.795 62.875 61.300 -0.366 0.000 1.385 29 I CB -0.483 37.162 38.000 -0.591 0.000 1.064 29 I HN 0.451 nan 8.210 nan 0.000 0.414 30 T N -2.842 111.633 114.554 -0.132 0.000 3.051 30 T HA 0.247 4.597 4.350 0.000 0.000 0.255 30 T C 1.683 176.407 174.700 0.039 0.000 1.085 30 T CA 0.590 62.671 62.100 -0.032 0.000 1.109 30 T CB 0.529 69.445 68.868 0.081 0.000 0.921 30 T HN 0.489 nan 8.240 nan 0.000 0.488 31 G N 1.169 110.010 108.800 0.070 0.000 2.179 31 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 31 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 31 G C -0.049 174.923 174.900 0.120 0.000 0.977 31 G CA 0.144 45.294 45.100 0.082 0.000 0.641 31 G HN 0.683 nan 8.290 nan 0.000 0.533 32 Q N 1.735 121.644 119.800 0.181 0.000 2.286 32 Q HA 0.336 4.676 4.340 0.000 0.000 0.267 32 Q C -1.929 174.265 176.000 0.324 0.000 1.028 32 Q CA -1.254 54.674 55.803 0.208 0.000 0.901 32 Q CB 1.265 30.127 28.738 0.207 0.000 1.183 32 Q HN 0.358 nan 8.270 nan 0.000 0.392 33 P HA 0.222 nan 4.420 nan 0.000 0.276 33 P C -1.011 176.507 177.300 0.363 0.000 1.261 33 P CA -0.170 63.076 63.100 0.244 0.000 0.800 33 P CB 0.558 32.300 31.700 0.071 0.000 1.066 34 F N -3.041 117.023 119.950 0.190 0.000 2.693 34 F HA 0.668 5.195 4.527 0.000 0.000 0.309 34 F C -1.627 174.246 175.800 0.123 0.000 1.129 34 F CA -0.753 57.332 58.000 0.143 0.000 0.948 34 F CB 0.916 40.053 39.000 0.230 0.000 1.315 34 F HN 0.091 nan 8.300 nan 0.000 0.447 35 T N 3.675 118.336 114.554 0.177 0.000 2.861 35 T HA 0.671 5.021 4.350 0.000 0.000 0.287 35 T C -1.264 173.581 174.700 0.242 0.000 1.003 35 T CA -0.489 61.646 62.100 0.058 0.000 0.977 35 T CB 1.620 70.501 68.868 0.022 0.000 0.996 35 T HN 0.861 nan 8.240 nan 0.000 0.448 36 I N 2.847 123.528 120.570 0.184 0.000 2.608 36 I HA 0.726 4.896 4.170 0.000 0.000 0.295 36 I C -0.421 175.749 176.117 0.089 0.000 1.049 36 I CA -0.398 61.024 61.300 0.203 0.000 1.063 36 I CB 1.949 40.135 38.000 0.310 0.000 1.248 36 I HN 0.794 nan 8.210 nan 0.000 0.424 37 T N 1.131 115.720 114.554 0.059 0.000 2.907 37 T HA 0.473 4.823 4.350 0.000 0.000 0.290 37 T C 0.066 174.775 174.700 0.015 0.000 1.066 37 T CA -0.394 61.723 62.100 0.028 0.000 1.012 37 T CB 1.472 70.353 68.868 0.021 0.000 1.184 37 T HN 0.720 nan 8.240 nan 0.000 0.522 38 S N 0.011 115.714 115.700 0.005 0.000 3.631 38 S HA -0.135 4.335 4.470 0.000 0.000 0.366 38 S C 0.321 174.914 174.600 -0.013 0.000 0.993 38 S CA 0.029 58.227 58.200 -0.003 0.000 1.167 38 S CB -2.084 61.115 63.200 -0.002 0.000 0.909 38 S HN 0.723 nan 8.310 nan 0.000 0.478 39 I N 1.544 122.103 120.570 -0.020 0.000 2.581 39 I HA 0.074 4.244 4.170 0.000 0.000 0.285 39 I C 1.287 177.371 176.117 -0.056 0.000 1.129 39 I CA 0.084 61.355 61.300 -0.049 0.000 1.397 39 I CB 0.105 38.067 38.000 -0.063 0.000 1.399 39 I HN 0.363 nan 8.210 nan 0.000 0.537 40 R N 3.731 124.196 120.500 -0.058 0.000 3.251 40 R HA -0.250 4.090 4.340 0.000 0.000 0.249 40 R C 1.113 177.402 176.300 -0.018 0.000 0.949 40 R CA 0.444 56.521 56.100 -0.040 0.000 0.645 40 R CB -1.623 28.646 30.300 -0.052 0.000 1.065 40 R HN 0.855 nan 8.270 nan 0.000 0.452 41 A N -0.064 122.748 122.820 -0.014 0.000 2.015 41 A HA 0.016 4.336 4.320 0.000 0.000 0.219 41 A C 2.118 179.701 177.584 -0.002 0.000 1.163 41 A CA 1.526 53.559 52.037 -0.007 0.000 0.646 41 A CB 0.031 19.027 19.000 -0.006 0.000 0.806 41 A HN 0.599 nan 8.150 nan 0.000 0.448 42 G N -1.002 107.797 108.800 -0.002 0.000 2.986 42 G HA2 0.142 4.102 3.960 0.000 0.000 0.213 42 G HA3 0.142 4.102 3.960 0.000 0.000 0.213 42 G C 0.695 175.598 174.900 0.005 0.000 1.156 42 G CA -0.498 44.602 45.100 0.001 0.000 0.763 42 G HN 0.274 nan 8.290 nan 0.000 0.547 43 R N 0.364 120.870 120.500 0.009 0.000 2.641 43 R HA 0.372 4.712 4.340 0.000 0.000 0.269 43 R C 1.546 177.857 176.300 0.018 0.000 1.074 43 R CA 0.322 56.432 56.100 0.016 0.000 1.133 43 R CB 0.447 30.762 30.300 0.025 0.000 1.029 43 R HN 0.023 nan 8.270 nan 0.000 0.488 44 A N 3.102 125.934 122.820 0.020 0.000 1.881 44 A HA -0.232 4.088 4.320 0.000 0.000 0.219 44 A C 0.321 177.919 177.584 0.022 0.000 1.215 44 A CA 1.626 53.675 52.037 0.020 0.000 0.648 44 A CB -0.233 18.780 19.000 0.021 0.000 0.832 44 A HN 0.603 nan 8.150 nan 0.000 0.455 45 K N 0.687 121.105 120.400 0.030 0.000 2.404 45 K HA 0.387 4.707 4.320 0.000 0.000 0.257 45 K C -2.918 173.704 176.600 0.037 0.000 1.026 45 K CA -1.970 54.337 56.287 0.032 0.000 0.951 45 K CB 1.641 34.163 32.500 0.037 0.000 1.203 45 K HN 0.280 nan 8.250 nan 0.000 0.446 46 P HA 0.273 nan 4.420 nan 0.000 0.281 46 P C 0.331 177.642 177.300 0.018 0.000 1.249 46 P CA 0.194 63.305 63.100 0.019 0.000 0.810 46 P CB 1.408 33.114 31.700 0.011 0.000 1.008 47 G N 1.201 110.001 108.800 0.001 0.000 2.627 47 G HA2 -0.162 3.798 3.960 0.000 0.000 0.214 47 G HA3 -0.162 3.798 3.960 0.000 0.000 0.214 47 G C -0.983 173.917 174.900 0.001 0.000 1.331 47 G CA -0.764 44.331 45.100 -0.008 0.000 0.891 47 G HN 0.558 nan 8.290 nan 0.000 0.539 48 L N 0.783 122.015 121.223 0.014 0.000 2.477 48 L HA 0.375 4.715 4.340 0.000 0.000 0.272 48 L C 1.184 178.161 176.870 0.178 0.000 1.157 48 L CA -0.235 54.656 54.840 0.085 0.000 0.889 48 L CB 0.115 42.209 42.059 0.059 0.000 1.158 48 L HN 0.427 nan 8.230 nan 0.000 0.473 49 L N 3.277 124.724 121.223 0.373 0.000 2.569 49 L HA 0.355 4.695 4.340 0.000 0.000 0.247 49 L C 1.712 178.613 176.870 0.051 0.000 1.135 49 L CA -0.562 54.367 54.840 0.149 0.000 0.812 49 L CB 0.650 42.765 42.059 0.092 0.000 1.431 49 L HN 0.608 nan 8.230 nan 0.000 0.499 50 R N 0.171 120.666 120.500 -0.009 0.000 2.105 50 R HA -0.201 4.139 4.340 0.000 0.000 0.239 50 R C 2.046 178.305 176.300 -0.069 0.000 1.135 50 R CA 2.036 58.122 56.100 -0.023 0.000 0.967 50 R CB -0.158 30.134 30.300 -0.014 0.000 0.861 50 R HN 0.781 nan 8.270 nan 0.000 0.442 51 Q N -0.590 119.110 119.800 -0.167 0.000 2.079 51 Q HA -0.207 4.133 4.340 0.000 0.000 0.200 51 Q C 1.460 177.331 176.000 -0.215 0.000 0.974 51 Q CA 1.859 57.531 55.803 -0.219 0.000 0.840 51 Q CB -0.477 28.092 28.738 -0.281 0.000 0.898 51 Q HN 0.614 nan 8.270 nan 0.000 0.430 52 H N 0.441 119.490 119.070 -0.036 0.000 2.352 52 H HA -0.122 4.434 4.556 0.000 0.000 0.299 52 H C 1.964 177.261 175.328 -0.050 0.000 1.097 52 H CA 1.326 57.346 56.048 -0.046 0.000 1.311 52 H CB 0.103 29.847 29.762 -0.031 0.000 1.377 52 H HN 0.133 nan 8.280 nan 0.000 0.504 53 L N 0.249 121.515 121.223 0.072 0.000 2.042 53 L HA -0.179 4.161 4.340 0.000 0.000 0.210 53 L C 2.423 179.287 176.870 -0.011 0.000 1.076 53 L CA 1.741 56.599 54.840 0.030 0.000 0.749 53 L CB -1.049 41.027 42.059 0.027 0.000 0.893 53 L HN 0.300 nan 8.230 nan 0.000 0.432 54 T N -0.553 113.979 114.554 -0.037 0.000 2.708 54 T HA -0.178 4.172 4.350 0.000 0.000 0.266 54 T C 1.959 176.577 174.700 -0.137 0.000 1.037 54 T CA 1.362 63.421 62.100 -0.070 0.000 1.146 54 T CB -0.300 68.529 68.868 -0.064 0.000 0.865 54 T HN 0.428 nan 8.240 nan 0.000 0.435 55 A N 0.852 123.596 122.820 -0.128 0.000 1.883 55 A HA -0.070 4.250 4.320 0.000 0.000 0.217 55 A C 2.570 180.053 177.584 -0.168 0.000 1.186 55 A CA 1.480 53.416 52.037 -0.169 0.000 0.624 55 A CB -1.040 17.895 19.000 -0.109 0.000 0.822 55 A HN 0.360 nan 8.150 nan 0.000 0.444 56 V N -0.024 119.831 119.914 -0.097 0.000 2.407 56 V HA -0.241 3.879 4.120 0.000 0.000 0.248 56 V C 2.438 178.514 176.094 -0.031 0.000 1.055 56 V CA 2.278 64.532 62.300 -0.077 0.000 1.049 56 V CB -0.587 31.223 31.823 -0.022 0.000 0.662 56 V HN 0.529 nan 8.190 nan 0.000 0.455 57 K N -0.175 120.198 120.400 -0.044 0.000 2.148 57 K HA -0.052 4.268 4.320 0.000 0.000 0.204 57 K C 2.268 178.827 176.600 -0.070 0.000 1.050 57 K CA 1.209 57.488 56.287 -0.014 0.000 0.942 57 K CB -0.264 32.242 32.500 0.009 0.000 0.724 57 K HN 0.482 nan 8.250 nan 0.000 0.446 58 A N 1.446 124.088 122.820 -0.297 0.000 1.898 58 A HA -0.098 4.222 4.320 0.000 0.000 0.216 58 A C 2.340 179.736 177.584 -0.314 0.000 1.181 58 A CA 1.750 53.378 52.037 -0.682 0.000 0.620 58 A CB -0.608 17.588 19.000 -1.340 0.000 0.819 58 A HN 0.317 nan 8.150 nan 0.000 0.442 59 A N -0.837 121.863 122.820 -0.200 0.000 1.865 59 A HA -0.122 4.198 4.320 0.000 0.000 0.217 59 A C 2.312 179.985 177.584 0.148 0.000 1.191 59 A CA 2.440 54.450 52.037 -0.044 0.000 0.623 59 A CB -1.502 17.449 19.000 -0.082 0.000 0.826 59 A HN 0.421 nan 8.150 nan 0.000 0.444 60 T N -0.423 114.259 114.554 0.213 0.000 2.653 60 T HA -0.237 4.113 4.350 0.000 0.000 0.268 60 T C 1.882 176.649 174.700 0.112 0.000 1.035 60 T CA 1.910 64.121 62.100 0.185 0.000 1.154 60 T CB -0.308 68.648 68.868 0.146 0.000 0.862 60 T HN 0.757 nan 8.240 nan 0.000 0.441 61 E N 0.945 121.218 120.200 0.121 0.000 2.106 61 E HA -0.112 4.238 4.350 0.000 0.000 0.192 61 E C 2.225 178.933 176.600 0.181 0.000 0.984 61 E CA 1.107 57.618 56.400 0.185 0.000 0.806 61 E CB -0.279 29.605 29.700 0.307 0.000 0.750 61 E HN 0.753 nan 8.360 nan 0.000 0.458 62 I N -0.924 119.662 120.570 0.027 0.000 2.928 62 I HA -0.003 4.167 4.170 0.000 0.000 0.266 62 I C 1.928 178.098 176.117 0.089 0.000 1.234 62 I CA 0.643 61.904 61.300 -0.065 0.000 1.483 62 I CB -0.203 37.604 38.000 -0.321 0.000 1.097 62 I HN 0.251 nan 8.210 nan 0.000 0.455 63 C N -0.190 119.163 119.300 0.089 0.000 3.512 63 C HA 0.684 5.144 4.460 0.000 0.000 0.276 63 C C 1.503 176.510 174.990 0.030 0.000 1.592 63 C CA -0.207 58.856 59.018 0.075 0.000 1.803 63 C CB -0.679 27.110 27.740 0.081 0.000 2.996 63 C HN 0.738 nan 8.230 nan 0.000 0.590 64 G N 2.017 110.840 108.800 0.038 0.000 2.366 64 G HA2 0.168 4.128 3.960 0.000 0.000 0.299 64 G HA3 0.168 4.128 3.960 0.000 0.000 0.299 64 G C 0.459 175.315 174.900 -0.073 0.000 1.020 64 G CA 0.662 45.766 45.100 0.006 0.000 1.026 64 G HN 1.665 nan 8.290 nan 0.000 0.512 65 A N -0.483 122.246 122.820 -0.152 0.000 2.366 65 A HA 0.732 5.052 4.320 0.000 0.000 0.250 65 A C 0.853 178.292 177.584 -0.241 0.000 1.099 65 A CA 1.011 52.831 52.037 -0.362 0.000 0.794 65 A CB 0.544 19.024 19.000 -0.867 0.000 1.056 65 A HN 0.853 nan 8.150 nan 0.000 0.499 66 T N 0.236 114.620 114.554 -0.282 0.000 2.807 66 T HA 0.559 4.909 4.350 0.000 0.000 0.279 66 T C -0.736 173.861 174.700 -0.171 0.000 0.993 66 T CA -0.245 61.758 62.100 -0.163 0.000 0.970 66 T CB 1.138 69.932 68.868 -0.125 0.000 0.950 66 T HN 0.509 nan 8.240 nan 0.000 0.441 67 V N 3.235 123.099 119.914 -0.083 0.000 2.789 67 V HA 0.569 4.689 4.120 0.000 0.000 0.311 67 V C -0.584 175.495 176.094 -0.024 0.000 1.073 67 V CA -0.934 61.345 62.300 -0.033 0.000 0.921 67 V CB 2.305 34.154 31.823 0.044 0.000 1.009 67 V HN 0.868 nan 8.190 nan 0.000 0.426 68 E N 1.479 121.664 120.200 -0.026 0.000 2.272 68 E HA 0.623 4.973 4.350 0.000 0.000 0.269 68 E C 0.519 177.109 176.600 -0.016 0.000 0.877 68 E CA -0.065 56.322 56.400 -0.021 0.000 0.755 68 E CB 1.979 31.663 29.700 -0.028 0.000 1.192 68 E HN 1.067 nan 8.360 nan 0.000 0.422 69 G N 1.642 110.437 108.800 -0.007 0.000 2.175 69 G HA2 -0.303 3.657 3.960 0.000 0.000 0.244 69 G HA3 -0.303 3.657 3.960 0.000 0.000 0.244 69 G C 0.461 175.363 174.900 0.005 0.000 0.982 69 G CA -0.080 45.018 45.100 -0.004 0.000 0.641 69 G HN 0.698 nan 8.290 nan 0.000 0.527 70 A N 0.285 123.112 122.820 0.012 0.000 3.026 70 A HA 0.605 4.925 4.320 0.000 0.000 0.272 70 A C 0.396 177.993 177.584 0.021 0.000 1.782 70 A CA 0.782 52.831 52.037 0.021 0.000 1.451 70 A CB -0.214 18.805 19.000 0.031 0.000 1.081 70 A HN 0.493 nan 8.150 nan 0.000 0.611 71 E N 0.136 120.348 120.200 0.020 0.000 2.340 71 E HA 0.418 4.768 4.350 0.000 0.000 0.273 71 E C -0.492 176.123 176.600 0.025 0.000 0.891 71 E CA -0.782 55.630 56.400 0.020 0.000 0.757 71 E CB 1.450 31.159 29.700 0.015 0.000 1.231 71 E HN 0.408 nan 8.360 nan 0.000 0.439 72 L N 2.388 123.628 121.223 0.028 0.000 2.678 72 L HA -0.051 4.289 4.340 0.000 0.000 0.285 72 L C 1.318 178.206 176.870 0.030 0.000 1.233 72 L CA 1.923 56.783 54.840 0.033 0.000 0.920 72 L CB -0.339 41.736 42.059 0.027 0.000 1.176 72 L HN 1.044 nan 8.230 nan 0.000 0.495 73 G N 2.682 111.503 108.800 0.035 0.000 2.245 73 G HA2 -0.321 3.639 3.960 0.000 0.000 0.264 73 G HA3 -0.321 3.639 3.960 0.000 0.000 0.264 73 G C 0.569 175.479 174.900 0.016 0.000 0.985 73 G CA 0.540 45.655 45.100 0.026 0.000 0.625 73 G HN 0.724 nan 8.290 nan 0.000 0.536 74 S N 0.010 115.719 115.700 0.015 0.000 2.549 74 S HA 0.364 4.834 4.470 0.000 0.000 0.286 74 S C 1.255 175.855 174.600 0.000 0.000 1.314 74 S CA 0.968 59.172 58.200 0.007 0.000 1.062 74 S CB 0.867 64.072 63.200 0.007 0.000 0.865 74 S HN 0.475 nan 8.310 nan 0.000 0.498 75 Q N 2.111 121.910 119.800 -0.002 0.000 2.281 75 Q HA 0.219 4.559 4.340 0.000 0.000 0.215 75 Q C 0.497 176.496 176.000 -0.002 0.000 0.867 75 Q CA 0.054 55.854 55.803 -0.006 0.000 0.940 75 Q CB 0.560 29.296 28.738 -0.004 0.000 1.111 75 Q HN 0.596 nan 8.270 nan 0.000 0.513 76 R N 0.757 121.256 120.500 -0.001 0.000 2.711 76 R HA 0.590 4.930 4.340 0.000 0.000 0.284 76 R C -1.804 174.493 176.300 -0.005 0.000 0.968 76 R CA -0.598 55.503 56.100 0.002 0.000 0.924 76 R CB 1.181 31.480 30.300 -0.001 0.000 1.162 76 R HN -0.026 nan 8.270 nan 0.000 0.465 77 L N 4.047 125.263 121.223 -0.011 0.000 2.472 77 L HA 0.532 4.872 4.340 0.000 0.000 0.260 77 L C -2.022 174.783 176.870 -0.108 0.000 0.963 77 L CA -0.575 54.239 54.840 -0.042 0.000 0.829 77 L CB 2.124 44.161 42.059 -0.038 0.000 1.348 77 L HN 0.683 nan 8.230 nan 0.000 0.408 78 L N 4.312 125.461 121.223 -0.123 0.000 2.356 78 L HA 0.669 5.009 4.340 0.000 0.000 0.277 78 L C -1.770 174.986 176.870 -0.190 0.000 0.996 78 L CA -0.393 54.339 54.840 -0.179 0.000 0.822 78 L CB 1.468 43.468 42.059 -0.098 0.000 1.256 78 L HN 0.688 nan 8.230 nan 0.000 0.413 79 F N 5.112 124.725 119.950 -0.562 0.000 2.547 79 F HA 0.598 5.125 4.527 -0.000 0.000 0.316 79 F C -0.798 174.862 175.800 -0.233 0.000 1.121 79 F CA -0.574 57.177 58.000 -0.415 0.000 0.911 79 F CB 1.320 39.993 39.000 -0.544 0.000 1.179 79 F HN 0.447 nan 8.300 nan 0.000 0.443 80 R N 7.802 128.022 120.500 -0.468 0.000 2.412 80 R HA 0.436 4.776 4.340 0.000 0.000 0.304 80 R C -2.895 173.093 176.300 -0.521 0.000 1.066 80 R CA -2.108 53.799 56.100 -0.321 0.000 0.923 80 R CB 1.398 31.584 30.300 -0.190 0.000 1.156 80 R HN 0.356 nan 8.270 nan 0.000 0.513 81 P HA 0.205 nan 4.420 nan 0.000 0.274 81 P C -0.405 176.803 177.300 -0.153 0.000 1.237 81 P CA -0.075 62.814 63.100 -0.352 0.000 0.793 81 P CB 1.614 33.296 31.700 -0.031 0.000 0.977 82 G N 0.362 109.100 108.800 -0.103 0.000 2.990 82 G HA2 0.392 4.352 3.960 0.000 0.000 0.208 82 G HA3 0.392 4.352 3.960 0.000 0.000 0.208 82 G C -0.726 174.182 174.900 0.014 0.000 1.334 82 G CA -0.415 44.663 45.100 -0.036 0.000 1.024 82 G HN 0.404 nan 8.290 nan 0.000 0.574 83 T N 0.555 115.128 114.554 0.032 0.000 2.901 83 T HA 0.327 4.677 4.350 0.000 0.000 0.301 83 T C 0.325 175.075 174.700 0.084 0.000 1.012 83 T CA -0.096 62.041 62.100 0.061 0.000 1.135 83 T CB 1.193 70.096 68.868 0.059 0.000 0.936 83 T HN 0.254 nan 8.240 nan 0.000 0.539 84 V N 5.953 125.932 119.914 0.109 0.000 2.488 84 V HA 0.264 4.384 4.120 0.000 0.000 0.277 84 V C 0.761 176.945 176.094 0.149 0.000 1.046 84 V CA -0.181 62.198 62.300 0.131 0.000 0.986 84 V CB 0.238 32.154 31.823 0.155 0.000 0.989 84 V HN 0.707 nan 8.190 nan 0.000 0.475 85 R N 2.943 123.551 120.500 0.179 0.000 2.732 85 R HA 0.646 4.986 4.340 0.000 0.000 0.278 85 R C 0.509 176.973 176.300 0.274 0.000 0.976 85 R CA -0.480 55.738 56.100 0.197 0.000 0.963 85 R CB 1.799 32.210 30.300 0.184 0.000 1.150 85 R HN 0.812 nan 8.270 nan 0.000 0.478 86 G N -0.451 108.467 108.800 0.197 0.000 2.508 86 G HA2 0.545 4.505 3.960 0.000 0.000 0.278 86 G HA3 0.545 4.505 3.960 0.000 0.000 0.278 86 G C -0.045 174.903 174.900 0.080 0.000 1.389 86 G CA 0.021 45.233 45.100 0.186 0.000 1.050 86 G HN 0.791 nan 8.290 nan 0.000 0.522 87 G N -1.492 107.303 108.800 -0.009 0.000 2.434 87 G HA2 0.017 3.977 3.960 0.000 0.000 0.671 87 G HA3 0.017 3.977 3.960 0.000 0.000 0.671 87 G C -0.923 173.798 174.900 -0.298 0.000 1.280 87 G CA 0.019 44.997 45.100 -0.204 0.000 0.975 87 G HN 0.773 nan 8.290 nan 0.000 0.510 88 D N 0.450 120.639 120.400 -0.352 0.000 2.365 88 D HA 0.490 5.130 4.640 0.000 0.000 0.237 88 D C -0.725 175.353 176.300 -0.371 0.000 1.190 88 D CA 0.076 53.925 54.000 -0.252 0.000 0.867 88 D CB 0.239 40.940 40.800 -0.164 0.000 1.050 88 D HN 0.295 nan 8.370 nan 0.000 0.491 89 Y N 2.372 122.581 120.300 -0.152 0.000 2.387 89 Y HA 0.431 4.981 4.550 0.000 0.000 0.336 89 Y C 0.534 176.132 175.900 -0.504 0.000 1.067 89 Y CA -0.798 57.084 58.100 -0.364 0.000 1.114 89 Y CB 1.555 39.796 38.460 -0.364 0.000 1.208 89 Y HN 0.081 nan 8.280 nan 0.000 0.458 90 R N 3.198 123.384 120.500 -0.523 0.000 2.483 90 R HA 0.491 4.832 4.340 0.000 0.000 0.303 90 R C -1.903 174.069 176.300 -0.547 0.000 0.987 90 R CA -0.624 55.242 56.100 -0.390 0.000 0.881 90 R CB 1.224 31.414 30.300 -0.184 0.000 1.177 90 R HN 0.432 nan 8.270 nan 0.000 0.451 91 F N 0.909 120.890 119.950 0.053 0.000 2.507 91 F HA 0.675 5.202 4.527 0.000 0.000 0.327 91 F C 0.288 176.098 175.800 0.016 0.000 1.068 91 F CA -1.173 56.847 58.000 0.033 0.000 0.965 91 F CB 1.958 40.968 39.000 0.017 0.000 1.192 91 F HN 0.462 nan 8.300 nan 0.000 0.476 92 A N 2.524 125.471 122.820 0.211 0.000 2.311 92 A HA 0.664 4.984 4.320 0.000 0.000 0.306 92 A C 0.034 177.670 177.584 0.086 0.000 1.189 92 A CA -0.441 51.661 52.037 0.109 0.000 0.791 92 A CB 0.197 19.240 19.000 0.072 0.000 1.172 92 A HN 0.591 nan 8.150 nan 0.000 0.481 93 I N 1.825 122.430 120.570 0.059 0.000 3.526 93 I HA 0.194 4.364 4.170 0.000 0.000 0.294 93 I C 1.791 177.918 176.117 0.017 0.000 1.229 93 I CA 0.919 62.234 61.300 0.025 0.000 1.408 93 I CB -2.215 35.786 38.000 0.001 0.000 1.127 93 I HN 0.889 nan 8.210 nan 0.000 0.439 94 G N 2.208 111.022 108.800 0.023 0.000 2.634 94 G HA2 -0.426 3.534 3.960 0.000 0.000 0.318 94 G HA3 -0.426 3.534 3.960 0.000 0.000 0.318 94 G C 0.820 175.733 174.900 0.020 0.000 1.207 94 G CA 2.656 47.768 45.100 0.020 0.000 0.987 94 G HN 0.807 nan 8.290 nan 0.000 0.547 95 S N -0.123 115.587 115.700 0.017 0.000 3.635 95 S HA -0.107 4.363 4.470 0.000 0.000 0.537 95 S C 2.161 176.790 174.600 0.048 0.000 1.351 95 S CA 3.322 61.534 58.200 0.020 0.000 3.521 95 S CB -1.265 61.945 63.200 0.016 0.000 2.196 95 S HN 2.633 nan 8.310 nan 0.000 0.990 96 A N 2.158 125.028 122.820 0.082 0.000 1.841 96 A HA 0.416 4.736 4.320 0.000 0.000 0.214 96 A C 2.201 179.854 177.584 0.115 0.000 1.195 96 A CA 1.408 53.572 52.037 0.212 0.000 0.611 96 A CB -1.926 17.253 19.000 0.298 0.000 0.835 96 A HN 2.586 nan 8.150 nan 0.000 0.443 97 G N 0.247 109.071 108.800 0.040 0.000 2.741 97 G HA2 -0.042 3.918 3.960 0.000 0.000 0.344 97 G HA3 -0.042 3.918 3.960 0.000 0.000 0.344 97 G C 0.154 175.046 174.900 -0.014 0.000 0.107 97 G CA 0.736 45.832 45.100 -0.007 0.000 1.228 97 G HN 1.031 nan 8.290 nan 0.000 0.544 98 S N 2.045 117.717 115.700 -0.046 0.000 2.489 98 S HA 0.285 4.755 4.470 0.000 0.000 0.277 98 S C 1.707 176.277 174.600 -0.050 0.000 1.230 98 S CA -0.260 57.907 58.200 -0.055 0.000 1.053 98 S CB 0.637 63.788 63.200 -0.083 0.000 0.955 98 S HN 0.698 nan 8.310 nan 0.000 0.488 99 C N 4.030 123.305 119.300 -0.043 0.000 2.413 99 C HA -0.073 4.387 4.460 0.000 0.000 0.276 99 C C 2.770 177.742 174.990 -0.031 0.000 1.236 99 C CA 1.454 60.454 59.018 -0.030 0.000 1.735 99 C CB -1.583 26.135 27.740 -0.037 0.000 2.031 99 C HN 1.009 nan 8.230 nan 0.000 0.474 100 T N 1.569 116.098 114.554 -0.041 0.000 2.620 100 T HA -0.234 4.116 4.350 0.000 0.000 0.267 100 T C 1.582 176.267 174.700 -0.025 0.000 1.044 100 T CA 1.798 63.883 62.100 -0.026 0.000 1.161 100 T CB -0.414 68.430 68.868 -0.040 0.000 0.862 100 T HN 0.493 nan 8.240 nan 0.000 0.438 101 L N 0.397 121.592 121.223 -0.047 0.000 2.093 101 L HA -0.054 4.286 4.340 0.000 0.000 0.208 101 L C 2.656 179.481 176.870 -0.075 0.000 1.085 101 L CA 0.638 55.445 54.840 -0.055 0.000 0.755 101 L CB -0.630 41.392 42.059 -0.062 0.000 0.904 101 L HN 0.150 nan 8.230 nan 0.000 0.435 102 V N 0.254 120.119 119.914 -0.081 0.000 2.261 102 V HA -0.291 3.829 4.120 0.000 0.000 0.246 102 V C 2.438 178.469 176.094 -0.105 0.000 1.047 102 V CA 1.719 63.947 62.300 -0.119 0.000 1.015 102 V CB -0.393 31.364 31.823 -0.110 0.000 0.642 102 V HN 0.329 nan 8.190 nan 0.000 0.446 103 L N -0.446 120.747 121.223 -0.050 0.000 2.043 103 L HA -0.288 4.052 4.340 0.000 0.000 0.212 103 L C 2.686 179.522 176.870 -0.057 0.000 1.075 103 L CA 1.815 56.639 54.840 -0.027 0.000 0.752 103 L CB -0.654 41.413 42.059 0.013 0.000 0.891 103 L HN 0.414 nan 8.230 nan 0.000 0.432 104 Q N -1.010 118.757 119.800 -0.057 0.000 2.224 104 Q HA -0.133 4.207 4.340 0.000 0.000 0.203 104 Q C 2.120 178.035 176.000 -0.141 0.000 0.970 104 Q CA 1.720 57.477 55.803 -0.076 0.000 0.865 104 Q CB -0.091 28.616 28.738 -0.051 0.000 0.922 104 Q HN 0.532 nan 8.270 nan 0.000 0.445 105 T N 0.471 114.936 114.554 -0.149 0.000 2.770 105 T HA -0.093 4.257 4.350 0.000 0.000 0.263 105 T C 2.054 176.623 174.700 -0.219 0.000 1.039 105 T CA 1.552 63.538 62.100 -0.190 0.000 1.142 105 T CB -0.140 68.612 68.868 -0.192 0.000 0.868 105 T HN 0.329 nan 8.240 nan 0.000 0.435 106 V N -0.184 119.608 119.914 -0.204 0.000 2.878 106 V HA 0.213 4.333 4.120 0.000 0.000 0.250 106 V C 2.233 178.198 176.094 -0.214 0.000 1.075 106 V CA 0.653 62.834 62.300 -0.197 0.000 1.096 106 V CB -1.081 30.634 31.823 -0.180 0.000 0.724 106 V HN 0.364 nan 8.190 nan 0.000 0.467 107 L N 0.236 121.321 121.223 -0.230 0.000 1.970 107 L HA -0.051 4.289 4.340 0.000 0.000 0.212 107 L C 0.365 176.737 176.870 -0.829 0.000 1.071 107 L CA 2.254 56.912 54.840 -0.303 0.000 0.751 107 L CB -2.079 39.909 42.059 -0.119 0.000 0.889 107 L HN 0.326 nan 8.230 nan 0.000 0.432 108 P HA -0.206 nan 4.420 nan 0.000 0.216 108 P C 1.418 178.335 177.300 -0.639 0.000 1.153 108 P CA 1.921 63.986 63.100 -1.726 0.000 0.858 108 P CB -0.028 31.103 31.700 -0.948 0.000 0.789 109 A N -0.764 121.885 122.820 -0.285 0.000 1.930 109 A HA -0.137 4.183 4.320 0.000 0.000 0.217 109 A C 2.148 179.817 177.584 0.142 0.000 1.175 109 A CA 1.279 53.333 52.037 0.028 0.000 0.627 109 A CB -1.619 17.359 19.000 -0.038 0.000 0.815 109 A HN 0.128 nan 8.150 nan 0.000 0.443 110 L N -1.496 119.721 121.223 -0.011 0.000 2.275 110 L HA -0.177 4.163 4.340 0.000 0.000 0.215 110 L C 2.246 179.229 176.870 0.188 0.000 1.119 110 L CA 0.377 55.270 54.840 0.089 0.000 0.790 110 L CB -0.482 41.613 42.059 0.061 0.000 0.919 110 L HN 0.577 nan 8.230 nan 0.000 0.443 111 W N -0.421 120.917 121.300 0.063 0.000 2.421 111 W HA -0.138 4.522 4.660 0.000 0.000 0.270 111 W C 1.580 177.840 176.519 -0.431 0.000 1.233 111 W CA 0.517 57.760 57.345 -0.169 0.000 1.226 111 W CB -0.912 28.407 29.460 -0.235 0.000 1.121 111 W HN 0.133 nan 8.180 nan 0.000 0.579 112 F N -0.474 119.646 119.950 0.283 0.000 2.668 112 F HA 0.493 5.020 4.527 0.000 0.000 0.301 112 F C 1.390 177.280 175.800 0.150 0.000 1.106 112 F CA -0.630 57.495 58.000 0.209 0.000 1.289 112 F CB -0.888 38.224 39.000 0.187 0.000 1.006 112 F HN -0.308 nan 8.300 nan 0.000 0.535 113 A N 0.524 123.481 122.820 0.228 0.000 2.346 113 A HA 0.157 4.477 4.320 0.000 0.000 0.255 113 A C 1.230 178.904 177.584 0.150 0.000 1.113 113 A CA 0.223 52.374 52.037 0.190 0.000 0.798 113 A CB 0.065 19.169 19.000 0.174 0.000 1.073 113 A HN 0.363 nan 8.150 nan 0.000 0.502 114 D N -1.301 119.177 120.400 0.132 0.000 2.349 114 D HA 0.354 4.994 4.640 0.000 0.000 0.224 114 D C 0.539 176.885 176.300 0.076 0.000 1.029 114 D CA 0.928 54.987 54.000 0.098 0.000 0.879 114 D CB -0.074 40.778 40.800 0.087 0.000 0.906 114 D HN 0.798 nan 8.370 nan 0.000 0.528 115 G N -0.792 108.056 108.800 0.080 0.000 2.550 115 G HA2 0.463 4.423 3.960 0.000 0.000 0.293 115 G HA3 0.463 4.423 3.960 0.000 0.000 0.293 115 G C -3.132 171.805 174.900 0.061 0.000 1.402 115 G CA -1.197 43.935 45.100 0.052 0.000 0.784 115 G HN -0.117 nan 8.290 nan 0.000 0.482 116 P HA 0.372 nan 4.420 nan 0.000 0.270 116 P C -0.422 176.919 177.300 0.069 0.000 1.223 116 P CA 0.004 63.130 63.100 0.044 0.000 0.785 116 P CB 1.150 32.856 31.700 0.011 0.000 0.923 117 S N 0.297 116.054 115.700 0.095 0.000 2.618 117 S HA 0.709 5.179 4.470 0.000 0.000 0.277 117 S C -0.833 173.833 174.600 0.110 0.000 1.138 117 S CA -0.927 57.349 58.200 0.127 0.000 0.844 117 S CB 2.282 65.622 63.200 0.233 0.000 1.127 117 S HN 0.530 nan 8.310 nan 0.000 0.474 118 R N 0.783 121.350 120.500 0.112 0.000 2.532 118 R HA 0.679 5.019 4.340 0.000 0.000 0.297 118 R C -2.200 174.176 176.300 0.127 0.000 0.984 118 R CA -0.463 55.689 56.100 0.085 0.000 0.884 118 R CB 1.319 31.636 30.300 0.028 0.000 1.182 118 R HN 0.532 nan 8.270 nan 0.000 0.442 119 V N 4.173 124.160 119.914 0.122 0.000 2.378 119 V HA 0.331 4.451 4.120 0.000 0.000 0.288 119 V C -0.407 175.734 176.094 0.080 0.000 1.016 119 V CA -0.674 61.711 62.300 0.140 0.000 0.840 119 V CB 1.475 33.409 31.823 0.185 0.000 0.994 119 V HN 0.687 nan 8.190 nan 0.000 0.431 120 E N 4.095 124.313 120.200 0.031 0.000 2.171 120 E HA 0.576 4.926 4.350 0.000 0.000 0.271 120 E C -1.809 174.826 176.600 0.059 0.000 0.916 120 E CA -0.370 56.041 56.400 0.018 0.000 0.774 120 E CB 2.169 31.860 29.700 -0.016 0.000 1.128 120 E HN 0.457 nan 8.360 nan 0.000 0.403 121 V N 3.911 123.872 119.914 0.078 0.000 2.638 121 V HA 0.539 4.659 4.120 0.000 0.000 0.306 121 V C -0.982 175.141 176.094 0.048 0.000 1.052 121 V CA -0.322 62.044 62.300 0.109 0.000 0.885 121 V CB 1.982 33.883 31.823 0.129 0.000 0.999 121 V HN 0.743 nan 8.190 nan 0.000 0.424 122 S N 4.805 120.535 115.700 0.050 0.000 2.482 122 S HA 1.031 5.501 4.470 0.000 0.000 0.303 122 S C -0.052 174.561 174.600 0.022 0.000 1.091 122 S CA 0.178 58.391 58.200 0.022 0.000 1.057 122 S CB 1.699 64.910 63.200 0.018 0.000 1.031 122 S HN 2.060 nan 8.310 nan 0.000 0.485 123 G N 1.182 109.985 108.800 0.005 0.000 2.441 123 G HA2 0.456 4.416 3.960 0.000 0.000 0.222 123 G HA3 0.456 4.416 3.960 0.000 0.000 0.222 123 G C -0.204 174.696 174.900 0.000 0.000 1.254 123 G CA -0.332 44.773 45.100 0.009 0.000 0.959 123 G HN 1.259 nan 8.290 nan 0.000 0.474 124 G N -0.796 108.008 108.800 0.007 0.000 2.395 124 G HA2 0.564 4.524 3.960 0.000 0.000 0.283 124 G HA3 0.564 4.524 3.960 0.000 0.000 0.283 124 G C 0.916 175.789 174.900 -0.045 0.000 1.178 124 G CA 1.209 46.314 45.100 0.009 0.000 0.837 124 G HN 1.614 nan 8.290 nan 0.000 0.518 125 T N -1.526 112.976 114.554 -0.088 0.000 2.954 125 T HA 0.217 4.567 4.350 0.000 0.000 0.252 125 T C -0.024 174.601 174.700 -0.126 0.000 0.983 125 T CA 0.085 62.109 62.100 -0.127 0.000 0.941 125 T CB 0.557 69.309 68.868 -0.192 0.000 1.141 125 T HN 0.326 nan 8.240 nan 0.000 0.500 126 D N 2.058 122.386 120.400 -0.121 0.000 2.402 126 D HA 0.515 5.155 4.640 0.000 0.000 0.252 126 D C -1.415 174.915 176.300 0.049 0.000 1.294 126 D CA -0.410 53.549 54.000 -0.068 0.000 0.948 126 D CB 1.021 41.732 40.800 -0.149 0.000 1.202 126 D HN 0.156 nan 8.370 nan 0.000 0.561 127 N N 2.245 120.938 118.700 -0.011 0.000 2.310 127 N HA 0.285 5.025 4.740 0.000 0.000 0.292 127 N C -2.207 173.240 175.510 -0.105 0.000 1.049 127 N CA -2.170 50.847 53.050 -0.056 0.000 0.849 127 N CB 2.818 41.192 38.487 -0.189 0.000 1.532 127 N HN -0.022 nan 8.380 nan 0.000 0.479 128 P HA -0.041 nan 4.420 nan 0.000 0.226 128 P C 0.489 177.719 177.300 -0.116 0.000 1.146 128 P CA 0.878 63.939 63.100 -0.066 0.000 0.773 128 P CB 0.378 32.064 31.700 -0.023 0.000 0.772 129 S N -0.959 114.629 115.700 -0.187 0.000 2.470 129 S HA 0.296 4.766 4.470 0.000 0.000 0.225 129 S C 1.162 175.652 174.600 -0.184 0.000 1.006 129 S CA 0.506 58.603 58.200 -0.171 0.000 0.934 129 S CB -0.012 63.066 63.200 -0.203 0.000 0.778 129 S HN 0.312 nan 8.310 nan 0.000 0.517 130 A N 1.379 124.068 122.820 -0.218 0.000 2.587 130 A HA 0.687 5.007 4.320 0.000 0.000 0.293 130 A C -3.196 174.176 177.584 -0.353 0.000 1.087 130 A CA -1.908 49.946 52.037 -0.305 0.000 0.692 130 A CB 0.464 19.294 19.000 -0.284 0.000 1.291 130 A HN -0.021 nan 8.150 nan 0.000 0.407 131 P HA 0.320 nan 4.420 nan 0.000 0.263 131 P C -2.512 174.503 177.300 -0.475 0.000 1.195 131 P CA -0.516 62.220 63.100 -0.606 0.000 0.762 131 P CB -0.455 30.661 31.700 -0.974 0.000 0.799 132 P HA -0.036 nan 4.420 nan 0.000 0.270 132 P C 0.831 177.962 177.300 -0.281 0.000 1.227 132 P CA 0.023 62.915 63.100 -0.348 0.000 0.788 132 P CB 0.333 31.785 31.700 -0.413 0.000 0.926 133 A N 1.134 123.853 122.820 -0.169 0.000 2.032 133 A HA -0.252 4.068 4.320 0.000 0.000 0.221 133 A C 1.903 179.436 177.584 -0.085 0.000 1.165 133 A CA 2.143 54.120 52.037 -0.100 0.000 0.645 133 A CB -1.410 17.526 19.000 -0.107 0.000 0.807 133 A HN 0.549 nan 8.150 nan 0.000 0.453 134 D N -1.493 118.823 120.400 -0.140 0.000 2.219 134 D HA -0.131 4.510 4.640 0.000 0.000 0.205 134 D C 1.461 177.726 176.300 -0.059 0.000 0.970 134 D CA 1.070 55.035 54.000 -0.059 0.000 0.851 134 D CB -0.288 40.537 40.800 0.043 0.000 0.943 134 D HN 0.493 nan 8.370 nan 0.000 0.488 135 F N 0.778 120.493 119.950 -0.392 0.000 2.161 135 F HA -0.140 4.387 4.527 0.000 0.000 0.300 135 F C 1.807 177.594 175.800 -0.021 0.000 1.089 135 F CA 1.188 59.071 58.000 -0.197 0.000 1.282 135 F CB -0.234 38.605 39.000 -0.267 0.000 1.010 135 F HN -0.037 nan 8.300 nan 0.000 0.485 136 I N 0.441 121.016 120.570 0.008 0.000 2.099 136 I HA -0.328 3.842 4.170 0.000 0.000 0.239 136 I C 2.792 178.830 176.117 -0.132 0.000 1.066 136 I CA 1.939 63.205 61.300 -0.056 0.000 1.324 136 I CB -0.663 37.369 38.000 0.052 0.000 1.037 136 I HN 0.146 nan 8.210 nan 0.000 0.401 137 R N 1.275 121.735 120.500 -0.066 0.000 2.066 137 R HA -0.120 4.220 4.340 0.000 0.000 0.232 137 R C 2.448 178.702 176.300 -0.077 0.000 1.131 137 R CA 1.457 57.528 56.100 -0.049 0.000 0.955 137 R CB -0.067 30.228 30.300 -0.009 0.000 0.851 137 R HN 0.301 nan 8.270 nan 0.000 0.432 138 R N -0.568 119.896 120.500 -0.060 0.000 2.161 138 R HA 0.050 4.390 4.340 0.000 0.000 0.213 138 R C 1.946 178.161 176.300 -0.142 0.000 1.055 138 R CA 0.822 56.893 56.100 -0.048 0.000 0.996 138 R CB 0.349 30.693 30.300 0.074 0.000 0.901 138 R HN 0.143 nan 8.270 nan 0.000 0.456 139 V N -0.021 119.706 119.914 -0.312 0.000 2.911 139 V HA -0.037 4.083 4.120 0.000 0.000 0.237 139 V C 1.636 177.441 176.094 -0.482 0.000 1.156 139 V CA 0.374 62.420 62.300 -0.423 0.000 1.180 139 V CB 0.025 31.461 31.823 -0.645 0.000 0.932 139 V HN 0.088 nan 8.190 nan 0.000 0.483 140 L N 0.659 121.472 121.223 -0.683 0.000 2.068 140 L HA -0.003 4.337 4.340 0.000 0.000 0.204 140 L C 2.296 179.046 176.870 -0.200 0.000 1.076 140 L CA 2.025 56.606 54.840 -0.431 0.000 0.753 140 L CB -0.609 41.232 42.059 -0.363 0.000 0.910 140 L HN 0.344 nan 8.230 nan 0.000 0.439 141 E N -0.127 119.977 120.200 -0.160 0.000 2.097 141 E HA -0.210 4.140 4.350 0.000 0.000 0.196 141 E C -0.642 175.898 176.600 -0.100 0.000 1.000 141 E CA 1.721 58.065 56.400 -0.094 0.000 0.804 141 E CB -1.066 28.602 29.700 -0.054 0.000 0.740 141 E HN 0.510 nan 8.360 nan 0.000 0.454 142 P HA -0.109 nan 4.420 nan 0.000 0.221 142 P C 1.110 178.356 177.300 -0.090 0.000 1.150 142 P CA 1.014 64.061 63.100 -0.089 0.000 0.800 142 P CB 0.074 31.725 31.700 -0.082 0.000 0.787 143 L N -1.678 119.486 121.223 -0.098 0.000 2.131 143 L HA -0.043 4.297 4.340 0.000 0.000 0.206 143 L C 2.390 179.206 176.870 -0.090 0.000 1.087 143 L CA 0.845 55.638 54.840 -0.079 0.000 0.767 143 L CB -0.930 41.085 42.059 -0.073 0.000 0.917 143 L HN -0.091 nan 8.230 nan 0.000 0.441 144 L N 0.070 121.227 121.223 -0.110 0.000 2.012 144 L HA -0.206 4.134 4.340 0.000 0.000 0.210 144 L C 2.970 179.711 176.870 -0.215 0.000 1.073 144 L CA 1.290 56.028 54.840 -0.170 0.000 0.748 144 L CB -0.968 40.982 42.059 -0.181 0.000 0.891 144 L HN 0.234 nan 8.230 nan 0.000 0.431 145 A N 0.475 123.188 122.820 -0.177 0.000 1.917 145 A HA -0.255 4.065 4.320 0.000 0.000 0.219 145 A C 2.335 179.820 177.584 -0.165 0.000 1.182 145 A CA 2.050 53.979 52.037 -0.180 0.000 0.633 145 A CB -0.458 18.473 19.000 -0.115 0.000 0.819 145 A HN 0.395 nan 8.150 nan 0.000 0.448 146 K N -0.607 119.723 120.400 -0.117 0.000 2.211 146 K HA 0.052 4.372 4.320 0.000 0.000 0.203 146 K C 1.445 177.994 176.600 -0.085 0.000 1.050 146 K CA 1.201 57.437 56.287 -0.085 0.000 0.945 146 K CB -0.252 32.218 32.500 -0.050 0.000 0.732 146 K HN 0.565 nan 8.250 nan 0.000 0.451 147 I N 0.171 120.681 120.570 -0.100 0.000 3.291 147 I HA -0.040 4.130 4.170 0.000 0.000 0.279 147 I C 1.149 177.161 176.117 -0.176 0.000 1.294 147 I CA 0.588 61.847 61.300 -0.069 0.000 1.428 147 I CB -0.147 37.838 38.000 -0.026 0.000 1.070 147 I HN 0.399 nan 8.210 nan 0.000 0.478 148 G N 1.626 110.252 108.800 -0.289 0.000 2.157 148 G HA2 -0.256 3.704 3.960 0.000 0.000 0.239 148 G HA3 -0.256 3.704 3.960 0.000 0.000 0.239 148 G C 0.205 174.642 174.900 -0.772 0.000 0.982 148 G CA -0.412 44.414 45.100 -0.457 0.000 0.650 148 G HN 0.315 nan 8.290 nan 0.000 0.527 149 I N 1.267 121.387 120.570 -0.749 0.000 2.395 149 I HA 0.362 4.532 4.170 0.000 0.000 0.289 149 I C 0.362 176.045 176.117 -0.723 0.000 1.023 149 I CA -0.821 59.949 61.300 -0.884 0.000 1.350 149 I CB 0.805 38.202 38.000 -1.006 0.000 1.409 149 I HN 0.152 nan 8.210 nan 0.000 0.507 150 H N 5.707 124.606 119.070 -0.285 0.000 2.724 150 H HA 0.413 4.969 4.556 0.000 0.000 0.278 150 H C -0.543 174.745 175.328 -0.067 0.000 1.159 150 H CA -0.398 55.561 56.048 -0.149 0.000 1.254 150 H CB 0.446 30.139 29.762 -0.115 0.000 1.412 150 H HN 0.455 nan 8.280 nan 0.000 0.488 151 Q N 3.014 122.840 119.800 0.043 0.000 2.263 151 Q HA 0.264 4.604 4.340 0.000 0.000 0.262 151 Q C -1.511 174.527 176.000 0.064 0.000 0.984 151 Q CA -0.846 55.019 55.803 0.104 0.000 0.813 151 Q CB 1.537 30.382 28.738 0.178 0.000 1.299 151 Q HN 0.671 nan 8.270 nan 0.000 0.428 152 Q N 2.355 122.193 119.800 0.063 0.000 2.309 152 Q HA 0.423 4.763 4.340 0.000 0.000 0.270 152 Q C -1.221 174.801 176.000 0.038 0.000 1.023 152 Q CA -0.512 55.314 55.803 0.038 0.000 0.758 152 Q CB 2.544 31.299 28.738 0.028 0.000 1.247 152 Q HN 0.464 nan 8.270 nan 0.000 0.455 153 T N 1.860 116.430 114.554 0.027 0.000 2.824 153 T HA 0.476 4.826 4.350 0.000 0.000 0.280 153 T C -0.311 174.394 174.700 0.008 0.000 0.995 153 T CA -0.265 61.848 62.100 0.022 0.000 1.009 153 T CB 1.276 70.157 68.868 0.022 0.000 0.955 153 T HN 0.337 nan 8.240 nan 0.000 0.452 154 T N 4.162 118.717 114.554 0.001 0.000 2.812 154 T HA 0.385 4.735 4.350 0.000 0.000 0.282 154 T C -0.414 174.264 174.700 -0.036 0.000 0.990 154 T CA -0.703 61.393 62.100 -0.008 0.000 0.960 154 T CB 0.819 69.686 68.868 -0.002 0.000 0.948 154 T HN 0.272 nan 8.240 nan 0.000 0.438 155 L N 5.105 126.294 121.223 -0.058 0.000 2.363 155 L HA 0.269 4.609 4.340 0.000 0.000 0.286 155 L C 1.029 177.825 176.870 -0.124 0.000 1.106 155 L CA 0.290 55.041 54.840 -0.148 0.000 0.859 155 L CB 0.226 42.130 42.059 -0.259 0.000 1.223 155 L HN 0.758 nan 8.230 nan 0.000 0.446 156 L N 3.469 124.634 121.223 -0.098 0.000 2.375 156 L HA 0.091 4.431 4.340 0.000 0.000 0.215 156 L C 0.826 177.664 176.870 -0.052 0.000 1.108 156 L CA 0.315 55.124 54.840 -0.051 0.000 0.830 156 L CB -0.033 42.008 42.059 -0.030 0.000 0.959 156 L HN 0.572 nan 8.230 nan 0.000 0.457 157 R N -0.724 119.710 120.500 -0.111 0.000 2.579 157 R HA 0.295 4.635 4.340 0.000 0.000 0.260 157 R C -1.196 174.998 176.300 -0.176 0.000 1.103 157 R CA -0.555 55.508 56.100 -0.061 0.000 0.942 157 R CB 1.050 31.346 30.300 -0.007 0.000 1.251 157 R HN -0.047 nan 8.270 nan 0.000 0.450 158 H N 1.469 120.499 119.070 -0.067 0.000 2.481 158 H HA 0.427 4.983 4.556 0.000 0.000 0.339 158 H C -0.175 175.023 175.328 -0.216 0.000 1.131 158 H CA 0.029 55.927 56.048 -0.249 0.000 1.301 158 H CB 2.096 31.568 29.762 -0.483 0.000 1.476 158 H HN 0.791 nan 8.280 nan 0.000 0.529 159 G N 2.855 111.558 108.800 -0.161 0.000 2.814 159 G HA2 0.379 4.339 3.960 0.000 0.000 0.300 159 G HA3 0.379 4.339 3.960 0.000 0.000 0.300 159 G C -1.092 173.768 174.900 -0.066 0.000 1.406 159 G CA -0.409 44.665 45.100 -0.042 0.000 1.041 159 G HN 0.310 nan 8.290 nan 0.000 0.532 160 F N 2.066 122.077 119.950 0.102 0.000 2.404 160 F HA 0.290 4.817 4.527 -0.000 0.000 0.358 160 F C 0.623 176.495 175.800 0.120 0.000 1.120 160 F CA -0.878 57.187 58.000 0.108 0.000 1.144 160 F CB 0.985 40.031 39.000 0.077 0.000 1.133 160 F HN 0.546 nan 8.300 nan 0.000 0.495 161 Y N 7.002 127.391 120.300 0.147 0.000 2.811 161 Y HA 0.033 4.583 4.550 -0.000 0.000 0.334 161 Y C -1.069 174.887 175.900 0.093 0.000 1.247 161 Y CA -1.364 56.787 58.100 0.086 0.000 1.526 161 Y CB 0.615 39.106 38.460 0.051 0.000 1.284 161 Y HN 0.439 nan 8.280 nan 0.000 0.586 162 P HA 0.119 nan 4.420 nan 0.000 0.249 162 P C -0.496 176.662 177.300 -0.237 0.000 1.229 162 P CA 0.385 63.059 63.100 -0.711 0.000 0.788 162 P CB -0.021 31.290 31.700 -0.648 0.000 1.072 163 A N 0.278 123.065 122.820 -0.055 0.000 2.351 163 A HA 0.564 4.884 4.320 0.000 0.000 0.257 163 A C 0.930 178.542 177.584 0.046 0.000 1.087 163 A CA 0.050 52.093 52.037 0.010 0.000 0.798 163 A CB 0.295 19.332 19.000 0.061 0.000 1.033 163 A HN 0.245 nan 8.150 nan 0.000 0.488 164 G N -0.715 108.104 108.800 0.032 0.000 2.945 164 G HA2 0.532 4.492 3.960 0.000 0.000 0.156 164 G HA3 0.532 4.492 3.960 0.000 0.000 0.156 164 G C 1.026 175.948 174.900 0.037 0.000 1.375 164 G CA -0.019 45.101 45.100 0.033 0.000 1.039 164 G HN 2.185 nan 8.290 nan 0.000 0.586 165 G N -1.903 106.913 108.800 0.026 0.000 2.225 165 G HA2 0.063 4.023 3.960 0.000 0.000 0.254 165 G HA3 0.063 4.023 3.960 0.000 0.000 0.254 165 G C 0.864 175.771 174.900 0.012 0.000 0.988 165 G CA 0.747 45.863 45.100 0.027 0.000 0.625 165 G HN 1.609 nan 8.290 nan 0.000 0.527 166 G N -0.921 107.874 108.800 -0.009 0.000 2.539 166 G HA2 0.604 4.564 3.960 0.000 0.000 0.258 166 G HA3 0.604 4.564 3.960 0.000 0.000 0.258 166 G C -0.494 174.378 174.900 -0.047 0.000 1.202 166 G CA 0.309 45.378 45.100 -0.051 0.000 0.851 166 G HN 1.079 nan 8.290 nan 0.000 0.556 167 V N 0.902 120.773 119.914 -0.071 0.000 2.524 167 V HA 0.396 4.517 4.120 0.000 0.000 0.297 167 V C -0.390 175.659 176.094 -0.075 0.000 1.035 167 V CA -0.585 61.685 62.300 -0.050 0.000 0.867 167 V CB 1.648 33.454 31.823 -0.029 0.000 1.004 167 V HN 0.567 nan 8.190 nan 0.000 0.426 168 V N 3.385 123.269 119.914 -0.051 0.000 2.555 168 V HA 0.937 5.057 4.120 0.000 0.000 0.302 168 V C 0.133 176.222 176.094 -0.009 0.000 1.038 168 V CA -0.493 61.780 62.300 -0.046 0.000 0.887 168 V CB 1.908 33.706 31.823 -0.042 0.000 0.991 168 V HN 1.008 nan 8.190 nan 0.000 0.434 169 A N 2.734 125.551 122.820 -0.005 0.000 2.381 169 A HA 0.804 5.124 4.320 0.000 0.000 0.299 169 A C -0.384 177.215 177.584 0.025 0.000 1.049 169 A CA -0.463 51.582 52.037 0.014 0.000 0.715 169 A CB 1.652 20.655 19.000 0.006 0.000 1.222 169 A HN 0.688 nan 8.150 nan 0.000 0.428 170 T N 2.337 116.919 114.554 0.047 0.000 2.807 170 T HA 0.486 4.836 4.350 0.000 0.000 0.279 170 T C -0.673 174.070 174.700 0.072 0.000 0.993 170 T CA -0.423 61.713 62.100 0.060 0.000 0.970 170 T CB 1.218 70.133 68.868 0.079 0.000 0.950 170 T HN 0.607 nan 8.240 nan 0.000 0.441 171 E N 2.344 122.584 120.200 0.067 0.000 2.197 171 E HA 0.563 4.913 4.350 0.000 0.000 0.281 171 E C -0.598 176.061 176.600 0.097 0.000 0.995 171 E CA -0.491 55.950 56.400 0.068 0.000 0.808 171 E CB 1.906 31.633 29.700 0.044 0.000 1.093 171 E HN 0.405 nan 8.360 nan 0.000 0.394 172 V N 0.385 120.368 119.914 0.115 0.000 2.789 172 V HA 0.559 4.679 4.120 0.000 0.000 0.311 172 V C 0.029 176.199 176.094 0.126 0.000 1.073 172 V CA -0.937 61.458 62.300 0.159 0.000 0.921 172 V CB 2.172 34.129 31.823 0.224 0.000 1.009 172 V HN 0.477 nan 8.190 nan 0.000 0.426 173 S N 2.933 118.713 115.700 0.132 0.000 2.536 173 S HA 0.712 5.182 4.470 0.000 0.000 0.298 173 S C -2.724 171.946 174.600 0.116 0.000 1.083 173 S CA -1.172 57.069 58.200 0.069 0.000 0.995 173 S CB 2.186 65.335 63.200 -0.085 0.000 1.058 173 S HN 0.670 nan 8.310 nan 0.000 0.488 174 P HA 0.103 nan 4.420 nan 0.000 0.268 174 P C -0.986 176.290 177.300 -0.039 0.000 1.205 174 P CA -0.269 62.843 63.100 0.020 0.000 0.771 174 P CB 0.362 32.072 31.700 0.018 0.000 0.858 175 V N 3.047 122.820 119.914 -0.237 0.000 2.637 175 V HA 0.150 4.270 4.120 0.000 0.000 0.296 175 V C 1.390 177.322 176.094 -0.271 0.000 1.046 175 V CA 0.703 62.761 62.300 -0.403 0.000 1.066 175 V CB 0.443 31.701 31.823 -0.941 0.000 0.968 175 V HN 0.709 nan 8.190 nan 0.000 0.483 176 A N 3.921 126.634 122.820 -0.179 0.000 1.843 176 A HA 0.198 4.518 4.320 0.000 0.000 0.213 176 A C 1.196 178.698 177.584 -0.137 0.000 1.202 176 A CA 1.283 53.259 52.037 -0.102 0.000 0.607 176 A CB -0.002 18.971 19.000 -0.045 0.000 0.847 176 A HN 0.813 nan 8.150 nan 0.000 0.445 177 S N -2.236 113.332 115.700 -0.220 0.000 2.564 177 S HA 0.643 5.113 4.470 0.000 0.000 0.274 177 S C -1.442 172.954 174.600 -0.340 0.000 1.124 177 S CA -0.749 57.344 58.200 -0.178 0.000 0.869 177 S CB 0.648 63.818 63.200 -0.050 0.000 1.105 177 S HN 0.168 nan 8.310 nan 0.000 0.472 178 F N 3.172 123.085 119.950 -0.062 0.000 2.396 178 F HA 0.484 5.011 4.527 0.000 0.000 0.343 178 F C 1.054 176.816 175.800 -0.063 0.000 1.104 178 F CA -0.457 57.494 58.000 -0.083 0.000 1.161 178 F CB 1.023 40.001 39.000 -0.036 0.000 1.146 178 F HN 0.508 nan 8.300 nan 0.000 0.522 179 N N 0.394 119.137 118.700 0.073 0.000 2.485 179 N HA 0.317 5.057 4.740 0.000 0.000 0.280 179 N C -0.743 174.806 175.510 0.064 0.000 1.205 179 N CA -0.573 52.500 53.050 0.038 0.000 0.959 179 N CB 1.053 39.533 38.487 -0.011 0.000 1.206 179 N HN 0.379 nan 8.380 nan 0.000 0.545 180 T N 1.169 115.748 114.554 0.041 0.000 2.728 180 T HA 0.279 4.629 4.350 0.000 0.000 0.296 180 T C 0.369 175.089 174.700 0.034 0.000 0.940 180 T CA -0.378 61.743 62.100 0.036 0.000 1.013 180 T CB 0.157 69.038 68.868 0.022 0.000 0.912 180 T HN 0.135 nan 8.240 nan 0.000 0.484 181 L N 4.041 125.294 121.223 0.050 0.000 2.312 181 L HA 0.395 4.735 4.340 0.000 0.000 0.281 181 L C 0.003 176.913 176.870 0.066 0.000 1.070 181 L CA -0.410 54.462 54.840 0.054 0.000 0.805 181 L CB 0.905 43.011 42.059 0.078 0.000 1.174 181 L HN 0.551 nan 8.230 nan 0.000 0.434 182 Q N 6.099 125.933 119.800 0.057 0.000 2.337 182 Q HA 0.433 4.773 4.340 0.000 0.000 0.264 182 Q C -1.479 174.565 176.000 0.074 0.000 1.007 182 Q CA -0.461 55.378 55.803 0.061 0.000 0.727 182 Q CB 2.521 31.280 28.738 0.035 0.000 1.256 182 Q HN 0.565 nan 8.270 nan 0.000 0.467 183 L N 1.139 122.430 121.223 0.114 0.000 2.313 183 L HA 0.617 4.957 4.340 0.000 0.000 0.283 183 L C 0.703 177.639 176.870 0.110 0.000 1.013 183 L CA -0.242 54.671 54.840 0.121 0.000 0.816 183 L CB 1.572 43.734 42.059 0.172 0.000 1.236 183 L HN 0.782 nan 8.230 nan 0.000 0.419 184 G N 2.258 111.104 108.800 0.076 0.000 2.443 184 G HA2 0.134 4.094 3.960 0.000 0.000 0.188 184 G HA3 0.134 4.094 3.960 0.000 0.000 0.188 184 G C -0.243 174.689 174.900 0.054 0.000 1.654 184 G CA -0.137 44.998 45.100 0.058 0.000 0.685 184 G HN 0.607 nan 8.290 nan 0.000 0.694 185 E N 0.994 121.215 120.200 0.035 0.000 2.283 185 E HA 0.453 4.803 4.350 0.000 0.000 0.278 185 E C 0.746 177.363 176.600 0.028 0.000 1.027 185 E CA -0.674 55.738 56.400 0.020 0.000 0.843 185 E CB 2.226 31.931 29.700 0.009 0.000 1.062 185 E HN 0.245 nan 8.360 nan 0.000 0.401 186 R N 2.276 122.785 120.500 0.015 0.000 2.073 186 R HA -0.013 4.327 4.340 0.000 0.000 0.234 186 R C 0.897 177.211 176.300 0.023 0.000 1.134 186 R CA 1.338 57.456 56.100 0.029 0.000 0.952 186 R CB -0.556 29.745 30.300 0.001 0.000 0.850 186 R HN 0.877 nan 8.270 nan 0.000 0.433 187 G N 0.318 109.121 108.800 0.006 0.000 2.566 187 G HA2 -0.193 3.767 3.960 0.000 0.000 0.599 187 G HA3 -0.193 3.767 3.960 0.000 0.000 0.599 187 G C -1.096 173.805 174.900 0.001 0.000 1.292 187 G CA -0.713 44.390 45.100 0.005 0.000 0.922 187 G HN 0.217 nan 8.290 nan 0.000 0.514 188 N N -0.291 118.410 118.700 0.001 0.000 2.479 188 N HA 0.291 5.031 4.740 0.000 0.000 0.257 188 N C 0.875 176.388 175.510 0.005 0.000 1.232 188 N CA -0.089 52.961 53.050 0.001 0.000 0.920 188 N CB 0.568 39.056 38.487 0.001 0.000 1.105 188 N HN 0.547 nan 8.380 nan 0.000 0.444 189 I N 1.770 122.344 120.570 0.007 0.000 2.598 189 I HA -0.091 4.079 4.170 0.000 0.000 0.284 189 I C 1.460 177.578 176.117 0.001 0.000 1.140 189 I CA -0.149 61.158 61.300 0.011 0.000 1.420 189 I CB 0.662 38.670 38.000 0.014 0.000 1.387 189 I HN 0.268 nan 8.210 nan 0.000 0.553 190 V N 5.278 125.186 119.914 -0.010 0.000 2.492 190 V HA -0.021 4.099 4.120 0.000 0.000 0.241 190 V C 0.385 176.447 176.094 -0.055 0.000 1.041 190 V CA 1.022 63.302 62.300 -0.033 0.000 1.057 190 V CB -0.223 31.574 31.823 -0.042 0.000 0.711 190 V HN 0.944 nan 8.190 nan 0.000 0.468 191 Q N -0.959 118.810 119.800 -0.052 0.000 2.578 191 Q HA 0.602 4.942 4.340 0.000 0.000 0.284 191 Q C -1.718 174.271 176.000 -0.018 0.000 0.960 191 Q CA -0.697 55.074 55.803 -0.055 0.000 0.809 191 Q CB 1.939 30.567 28.738 -0.183 0.000 1.462 191 Q HN 0.255 nan 8.270 nan 0.000 0.392 192 M N 1.143 120.754 119.600 0.017 0.000 2.598 192 M HA 0.671 5.151 4.480 0.000 0.000 0.317 192 M C -0.838 175.488 176.300 0.043 0.000 1.179 192 M CA -0.560 54.739 55.300 -0.000 0.000 0.936 192 M CB 2.660 35.232 32.600 -0.048 0.000 1.713 192 M HN 0.615 nan 8.290 nan 0.000 0.460 193 R N -0.158 120.349 120.500 0.011 0.000 2.698 193 R HA 0.766 5.106 4.340 0.000 0.000 0.275 193 R C -0.913 175.383 176.300 -0.006 0.000 1.001 193 R CA -0.791 55.326 56.100 0.028 0.000 0.896 193 R CB 2.555 32.869 30.300 0.022 0.000 1.218 193 R HN 0.918 nan 8.270 nan 0.000 0.462 194 G N 0.605 109.407 108.800 0.005 0.000 2.542 194 G HA2 0.516 4.477 3.960 0.000 0.000 0.311 194 G HA3 0.516 4.477 3.960 0.000 0.000 0.311 194 G C -1.477 173.403 174.900 -0.032 0.000 1.298 194 G CA -0.270 44.825 45.100 -0.009 0.000 0.973 194 G HN 0.513 nan 8.290 nan 0.000 0.487 195 E N 0.779 120.942 120.200 -0.061 0.000 2.331 195 E HA 0.562 4.912 4.350 0.000 0.000 0.275 195 E C -1.635 174.930 176.600 -0.058 0.000 0.895 195 E CA -0.656 55.687 56.400 -0.096 0.000 0.753 195 E CB 2.799 32.383 29.700 -0.193 0.000 1.216 195 E HN 0.275 nan 8.360 nan 0.000 0.434 196 V N 4.329 124.217 119.914 -0.044 0.000 2.487 196 V HA 0.351 4.471 4.120 0.000 0.000 0.298 196 V C -0.608 175.492 176.094 0.010 0.000 1.028 196 V CA -0.845 61.452 62.300 -0.005 0.000 0.860 196 V CB 1.466 33.295 31.823 0.009 0.000 0.991 196 V HN 0.614 nan 8.190 nan 0.000 0.427 197 L N 6.808 128.049 121.223 0.029 0.000 2.289 197 L HA 0.674 5.014 4.340 0.000 0.000 0.285 197 L C -0.882 176.000 176.870 0.020 0.000 1.049 197 L CA 0.236 55.108 54.840 0.053 0.000 0.804 197 L CB 1.052 43.141 42.059 0.051 0.000 1.195 197 L HN 0.549 nan 8.230 nan 0.000 0.428 198 L N 5.302 126.530 121.223 0.009 0.000 2.365 198 L HA 0.857 5.197 4.340 0.000 0.000 0.273 198 L C -0.544 176.271 176.870 -0.091 0.000 1.000 198 L CA -0.780 54.019 54.840 -0.068 0.000 0.819 198 L CB 1.930 43.970 42.059 -0.031 0.000 1.284 198 L HN 0.807 nan 8.230 nan 0.000 0.418 199 A N 1.615 124.304 122.820 -0.217 0.000 2.375 199 A HA 0.631 4.951 4.320 0.000 0.000 0.291 199 A C 0.520 178.025 177.584 -0.131 0.000 1.160 199 A CA 0.106 52.065 52.037 -0.130 0.000 0.747 199 A CB 1.171 20.101 19.000 -0.116 0.000 1.170 199 A HN 1.038 nan 8.150 nan 0.000 0.458 200 G N 0.792 109.553 108.800 -0.064 0.000 2.221 200 G HA2 -0.039 3.921 3.960 0.000 0.000 0.265 200 G HA3 -0.039 3.921 3.960 0.000 0.000 0.265 200 G C -0.087 174.775 174.900 -0.063 0.000 1.041 200 G CA 0.496 45.565 45.100 -0.052 0.000 0.807 200 G HN 1.577 nan 8.290 nan 0.000 0.502 201 V N 0.448 120.323 119.914 -0.065 0.000 2.623 201 V HA 0.497 4.617 4.120 0.000 0.000 0.304 201 V C -1.956 174.124 176.094 -0.024 0.000 1.054 201 V CA -1.630 60.636 62.300 -0.057 0.000 0.882 201 V CB 2.333 34.101 31.823 -0.092 0.000 1.002 201 V HN 0.154 nan 8.190 nan 0.000 0.424 202 P HA 0.216 nan 4.420 nan 0.000 0.267 202 P C 1.035 178.362 177.300 0.045 0.000 1.200 202 P CA 0.160 63.281 63.100 0.034 0.000 0.772 202 P CB 0.543 32.272 31.700 0.048 0.000 0.855 203 R N 2.040 122.569 120.500 0.049 0.000 2.117 203 R HA -0.238 4.102 4.340 0.000 0.000 0.243 203 R C 1.972 178.255 176.300 -0.028 0.000 1.143 203 R CA 2.336 58.439 56.100 0.005 0.000 0.968 203 R CB -2.395 27.893 30.300 -0.020 0.000 0.863 203 R HN 0.662 nan 8.270 nan 0.000 0.444 204 H N -0.357 118.710 119.070 -0.005 0.000 2.421 204 H HA 0.010 4.566 4.556 0.000 0.000 0.298 204 H C 2.147 177.472 175.328 -0.004 0.000 1.087 204 H CA 1.606 57.652 56.048 -0.004 0.000 1.330 204 H CB 0.015 29.774 29.762 -0.005 0.000 1.388 204 H HN 0.228 nan 8.280 nan 0.000 0.526 205 V N 0.215 120.186 119.914 0.096 0.000 2.407 205 V HA -0.263 3.857 4.120 0.000 0.000 0.248 205 V C 2.444 178.550 176.094 0.020 0.000 1.055 205 V CA 1.674 64.002 62.300 0.047 0.000 1.049 205 V CB -0.829 31.009 31.823 0.024 0.000 0.662 205 V HN 0.590 nan 8.190 nan 0.000 0.455 206 A N -0.312 122.510 122.820 0.004 0.000 1.930 206 A HA -0.142 4.178 4.320 0.000 0.000 0.215 206 A C 2.124 179.699 177.584 -0.015 0.000 1.176 206 A CA 1.293 53.327 52.037 -0.005 0.000 0.632 206 A CB -0.324 18.671 19.000 -0.007 0.000 0.819 206 A HN 0.604 nan 8.150 nan 0.000 0.445 207 E N -0.530 119.642 120.200 -0.047 0.000 2.110 207 E HA -0.216 4.134 4.350 0.000 0.000 0.193 207 E C 2.197 178.787 176.600 -0.016 0.000 0.988 207 E CA 1.266 57.630 56.400 -0.058 0.000 0.804 207 E CB -0.128 29.483 29.700 -0.148 0.000 0.745 207 E HN 0.453 nan 8.360 nan 0.000 0.458 208 R N 1.734 122.240 120.500 0.011 0.000 2.092 208 R HA -0.118 4.222 4.340 0.000 0.000 0.231 208 R C 1.630 177.938 176.300 0.014 0.000 1.119 208 R CA 1.626 57.739 56.100 0.021 0.000 0.970 208 R CB -0.195 30.128 30.300 0.038 0.000 0.864 208 R HN 0.176 nan 8.270 nan 0.000 0.440 209 E N -0.144 120.065 120.200 0.015 0.000 2.051 209 E HA -0.147 4.203 4.350 0.000 0.000 0.192 209 E C 1.847 178.459 176.600 0.020 0.000 0.991 209 E CA 1.238 57.649 56.400 0.019 0.000 0.799 209 E CB -0.123 29.589 29.700 0.021 0.000 0.748 209 E HN 0.196 nan 8.360 nan 0.000 0.449 210 I N 1.080 121.659 120.570 0.015 0.000 2.208 210 I HA -0.246 3.924 4.170 0.000 0.000 0.245 210 I C 2.402 178.528 176.117 0.016 0.000 1.097 210 I CA 1.256 62.567 61.300 0.018 0.000 1.363 210 I CB -1.305 36.700 38.000 0.008 0.000 1.051 210 I HN 0.050 nan 8.210 nan 0.000 0.413 211 A N -0.026 122.798 122.820 0.006 0.000 1.930 211 A HA -0.170 4.150 4.320 0.000 0.000 0.217 211 A C 2.365 179.946 177.584 -0.006 0.000 1.175 211 A CA 2.161 54.199 52.037 0.001 0.000 0.627 211 A CB -0.960 18.040 19.000 -0.000 0.000 0.815 211 A HN 0.427 nan 8.150 nan 0.000 0.443 212 T N 0.653 115.205 114.554 -0.004 0.000 2.821 212 T HA -0.064 4.286 4.350 0.000 0.000 0.267 212 T C 1.797 176.478 174.700 -0.031 0.000 1.046 212 T CA 1.377 63.465 62.100 -0.020 0.000 1.139 212 T CB -0.371 68.493 68.868 -0.008 0.000 0.871 212 T HN 0.382 nan 8.240 nan 0.000 0.454 213 L N 0.916 122.150 121.223 0.017 0.000 2.017 213 L HA -0.061 4.279 4.340 0.000 0.000 0.208 213 L C 3.096 179.989 176.870 0.037 0.000 1.073 213 L CA 1.325 56.210 54.840 0.075 0.000 0.745 213 L CB -0.776 41.368 42.059 0.141 0.000 0.894 213 L HN 0.239 nan 8.230 nan 0.000 0.432 214 A N 0.369 123.208 122.820 0.031 0.000 2.070 214 A HA -0.095 4.225 4.320 0.000 0.000 0.220 214 A C 2.354 179.920 177.584 -0.030 0.000 1.159 214 A CA 1.496 53.547 52.037 0.023 0.000 0.656 214 A CB -1.064 17.950 19.000 0.023 0.000 0.800 214 A HN 0.473 nan 8.150 nan 0.000 0.453 215 G N -1.272 107.487 108.800 -0.069 0.000 2.422 215 G HA2 -0.054 3.906 3.960 0.000 0.000 0.218 215 G HA3 -0.054 3.906 3.960 0.000 0.000 0.218 215 G C 1.679 176.477 174.900 -0.170 0.000 1.140 215 G CA 1.300 46.343 45.100 -0.095 0.000 0.775 215 G HN 0.503 nan 8.290 nan 0.000 0.545 216 S N -0.737 114.765 115.700 -0.329 0.000 2.499 216 S HA 0.395 4.865 4.470 0.000 0.000 0.225 216 S C -0.119 174.154 174.600 -0.545 0.000 1.050 216 S CA -0.118 57.729 58.200 -0.588 0.000 0.928 216 S CB 0.202 62.767 63.200 -1.059 0.000 0.803 216 S HN 0.157 nan 8.310 nan 0.000 0.506 217 F N 1.251 121.208 119.950 0.012 0.000 2.546 217 F HA 0.506 5.033 4.527 0.000 0.000 0.320 217 F C 0.270 176.083 175.800 0.022 0.000 1.076 217 F CA -1.562 56.449 58.000 0.019 0.000 0.928 217 F CB 1.155 40.169 39.000 0.024 0.000 1.189 217 F HN -0.306 nan 8.300 nan 0.000 0.465 218 S N 3.269 119.107 115.700 0.231 0.000 2.422 218 S HA 0.474 4.944 4.470 0.000 0.000 0.283 218 S C -0.300 174.385 174.600 0.143 0.000 1.163 218 S CA -0.489 57.797 58.200 0.143 0.000 1.054 218 S CB -0.245 63.022 63.200 0.112 0.000 0.967 218 S HN 0.342 nan 8.310 nan 0.000 0.499 219 L N 3.730 125.025 121.223 0.120 0.000 2.282 219 L HA 0.355 4.695 4.340 0.000 0.000 0.288 219 L C 1.695 178.629 176.870 0.106 0.000 1.033 219 L CA -0.691 54.216 54.840 0.112 0.000 0.807 219 L CB 0.868 42.983 42.059 0.093 0.000 1.209 219 L HN 0.777 nan 8.230 nan 0.000 0.423 220 H N 2.621 121.707 119.070 0.027 0.000 2.428 220 H HA 0.126 4.682 4.556 0.000 0.000 0.296 220 H C -0.220 175.120 175.328 0.019 0.000 1.062 220 H CA 0.939 56.999 56.048 0.020 0.000 1.350 220 H CB 0.820 30.591 29.762 0.014 0.000 1.403 220 H HN 0.631 nan 8.280 nan 0.000 0.533 221 E N 0.167 120.376 120.200 0.015 0.000 2.366 221 E HA 0.245 4.595 4.350 0.000 0.000 0.278 221 E C -1.102 175.508 176.600 0.015 0.000 0.923 221 E CA -0.556 55.837 56.400 -0.012 0.000 0.761 221 E CB 2.405 32.129 29.700 0.040 0.000 1.231 221 E HN 0.216 nan 8.360 nan 0.000 0.443 222 Q N 2.201 122.005 119.800 0.007 0.000 2.616 222 Q HA 0.355 4.695 4.340 0.000 0.000 0.250 222 Q C -1.147 174.864 176.000 0.018 0.000 0.991 222 Q CA -0.672 55.138 55.803 0.013 0.000 0.707 222 Q CB 1.041 29.785 28.738 0.010 0.000 1.247 222 Q HN 0.297 nan 8.270 nan 0.000 0.491 223 N N 2.353 121.063 118.700 0.018 0.000 2.443 223 N HA 0.530 5.270 4.740 0.000 0.000 0.295 223 N C -0.740 174.803 175.510 0.056 0.000 1.076 223 N CA -0.299 52.782 53.050 0.053 0.000 0.919 223 N CB 1.650 40.168 38.487 0.052 0.000 1.176 223 N HN 0.436 nan 8.380 nan 0.000 0.487 224 I N 1.529 122.180 120.570 0.136 0.000 2.410 224 I HA 0.206 4.376 4.170 0.000 0.000 0.286 224 I C -0.303 175.976 176.117 0.270 0.000 1.009 224 I CA -0.503 60.874 61.300 0.129 0.000 1.111 224 I CB 1.139 39.174 38.000 0.058 0.000 1.262 224 I HN 0.292 nan 8.210 nan 0.000 0.443 225 H N 5.239 124.319 119.070 0.018 0.000 2.551 225 H HA 0.337 4.893 4.556 0.000 0.000 0.321 225 H C -0.773 174.568 175.328 0.023 0.000 1.028 225 H CA -0.803 55.262 56.048 0.028 0.000 1.215 225 H CB 1.502 31.291 29.762 0.045 0.000 1.414 225 H HN 0.499 nan 8.280 nan 0.000 0.480 226 N N 2.978 121.732 118.700 0.090 0.000 2.426 226 N HA 0.162 4.902 4.740 0.000 0.000 0.275 226 N C -0.970 174.575 175.510 0.058 0.000 1.019 226 N CA -0.538 52.545 53.050 0.055 0.000 0.941 226 N CB 0.919 39.421 38.487 0.025 0.000 1.123 226 N HN 0.257 nan 8.380 nan 0.000 0.486 227 L N 3.613 124.880 121.223 0.074 0.000 2.352 227 L HA 0.594 4.934 4.340 0.000 0.000 0.269 227 L C -1.877 175.036 176.870 0.073 0.000 1.034 227 L CA -2.502 52.397 54.840 0.098 0.000 0.806 227 L CB 0.297 42.453 42.059 0.162 0.000 1.244 227 L HN 0.472 nan 8.230 nan 0.000 0.447 228 P HA 0.080 nan 4.420 nan 0.000 0.263 228 P C 0.427 177.763 177.300 0.060 0.000 1.175 228 P CA 0.136 63.271 63.100 0.059 0.000 0.761 228 P CB 0.423 32.160 31.700 0.061 0.000 0.794 229 R N 2.214 122.736 120.500 0.036 0.000 2.120 229 R HA -0.172 4.168 4.340 0.000 0.000 0.234 229 R C 1.501 177.823 176.300 0.036 0.000 1.123 229 R CA 1.965 58.079 56.100 0.024 0.000 0.975 229 R CB -0.582 29.725 30.300 0.012 0.000 0.866 229 R HN 0.664 nan 8.270 nan 0.000 0.446 230 D N 0.337 120.763 120.400 0.045 0.000 2.265 230 D HA -0.206 4.434 4.640 0.000 0.000 0.208 230 D C 1.308 177.656 176.300 0.081 0.000 0.977 230 D CA 1.190 55.221 54.000 0.051 0.000 0.871 230 D CB -0.245 40.582 40.800 0.045 0.000 0.925 230 D HN 0.305 nan 8.370 nan 0.000 0.485 231 Q N 0.057 119.927 119.800 0.117 0.000 2.451 231 Q HA 0.184 4.524 4.340 0.000 0.000 0.206 231 Q C 1.240 177.369 176.000 0.215 0.000 0.947 231 Q CA 0.606 56.529 55.803 0.201 0.000 0.937 231 Q CB 0.386 29.300 28.738 0.293 0.000 1.025 231 Q HN 0.391 nan 8.270 nan 0.000 0.511 232 G N 2.086 110.933 108.800 0.079 0.000 2.537 232 G HA2 0.357 4.317 3.960 0.000 0.000 0.297 232 G HA3 0.357 4.317 3.960 0.000 0.000 0.297 232 G C -2.324 172.571 174.900 -0.008 0.000 1.310 232 G CA -1.044 44.038 45.100 -0.031 0.000 1.027 232 G HN -0.031 nan 8.290 nan 0.000 0.505 233 P HA 0.447 nan 4.420 nan 0.000 0.275 233 P C -0.199 176.900 177.300 -0.335 0.000 1.227 233 P CA 0.040 63.054 63.100 -0.144 0.000 0.781 233 P CB 1.495 33.140 31.700 -0.091 0.000 0.906 234 G N 1.037 109.465 108.800 -0.619 0.000 2.703 234 G HA2 0.457 4.417 3.960 0.000 0.000 0.294 234 G HA3 0.457 4.417 3.960 0.000 0.000 0.294 234 G C -1.930 172.462 174.900 -0.847 0.000 1.451 234 G CA -0.513 43.835 45.100 -1.254 0.000 0.869 234 G HN 0.634 nan 8.290 nan 0.000 0.516 235 N N -0.446 117.976 118.700 -0.464 0.000 2.478 235 N HA 0.648 5.388 4.740 0.000 0.000 0.291 235 N C -1.235 174.309 175.510 0.057 0.000 1.090 235 N CA -0.318 52.642 53.050 -0.150 0.000 0.911 235 N CB 2.294 40.730 38.487 -0.085 0.000 1.546 235 N HN 0.425 nan 8.380 nan 0.000 0.500 236 T N 1.919 116.548 114.554 0.126 0.000 2.886 236 T HA 0.547 4.897 4.350 0.000 0.000 0.292 236 T C -0.909 173.861 174.700 0.117 0.000 1.012 236 T CA -0.430 61.774 62.100 0.173 0.000 0.982 236 T CB 1.380 70.399 68.868 0.252 0.000 1.018 236 T HN 0.197 nan 8.240 nan 0.000 0.451 237 V N 3.111 123.091 119.914 0.109 0.000 2.628 237 V HA 0.861 4.981 4.120 0.000 0.000 0.306 237 V C -0.165 175.952 176.094 0.039 0.000 1.045 237 V CA -0.738 61.599 62.300 0.061 0.000 0.905 237 V CB 1.919 33.773 31.823 0.052 0.000 0.997 237 V HN 1.083 nan 8.190 nan 0.000 0.436 238 S N 4.072 119.744 115.700 -0.048 0.000 2.564 238 S HA 0.859 5.329 4.470 0.000 0.000 0.274 238 S C -1.328 173.171 174.600 -0.169 0.000 1.124 238 S CA -0.772 57.296 58.200 -0.219 0.000 0.869 238 S CB 2.068 64.949 63.200 -0.532 0.000 1.105 238 S HN 0.677 nan 8.310 nan 0.000 0.472 239 L N 1.381 122.495 121.223 -0.181 0.000 2.376 239 L HA 0.618 4.958 4.340 0.000 0.000 0.275 239 L C -0.562 176.222 176.870 -0.142 0.000 0.987 239 L CA -0.221 54.557 54.840 -0.103 0.000 0.828 239 L CB 1.702 43.747 42.059 -0.023 0.000 1.249 239 L HN 0.973 nan 8.230 nan 0.000 0.409 240 E N 3.861 123.982 120.200 -0.133 0.000 2.197 240 E HA 0.475 4.825 4.350 0.000 0.000 0.281 240 E C -1.576 174.978 176.600 -0.077 0.000 0.995 240 E CA -0.723 55.594 56.400 -0.139 0.000 0.808 240 E CB 1.583 31.210 29.700 -0.122 0.000 1.093 240 E HN 0.474 nan 8.360 nan 0.000 0.394 241 V N 5.312 125.197 119.914 -0.048 0.000 2.275 241 V HA 0.154 4.274 4.120 0.000 0.000 0.272 241 V C -0.101 176.008 176.094 0.024 0.000 1.028 241 V CA -0.582 61.732 62.300 0.022 0.000 0.810 241 V CB 0.978 32.903 31.823 0.171 0.000 1.043 241 V HN 0.716 nan 8.190 nan 0.000 0.453 242 E N 3.585 123.783 120.200 -0.003 0.000 2.052 242 E HA 0.366 4.716 4.350 0.000 0.000 0.283 242 E C -0.140 176.469 176.600 0.014 0.000 1.071 242 E CA -0.124 56.272 56.400 -0.008 0.000 0.851 242 E CB 0.668 30.346 29.700 -0.036 0.000 1.066 242 E HN 0.688 nan 8.360 nan 0.000 0.396 243 S N 3.225 118.950 115.700 0.041 0.000 2.745 243 S HA 0.141 4.611 4.470 0.000 0.000 0.292 243 S C 0.938 175.549 174.600 0.018 0.000 1.127 243 S CA -0.824 57.398 58.200 0.038 0.000 1.007 243 S CB 1.137 64.376 63.200 0.065 0.000 1.165 243 S HN 0.594 nan 8.310 nan 0.000 0.544 244 E N 1.054 121.262 120.200 0.013 0.000 2.110 244 E HA -0.142 4.208 4.350 0.000 0.000 0.193 244 E C 0.666 177.272 176.600 0.010 0.000 0.988 244 E CA 0.978 57.382 56.400 0.006 0.000 0.804 244 E CB -0.128 29.575 29.700 0.005 0.000 0.745 244 E HN 0.353 nan 8.360 nan 0.000 0.458 245 N N -0.082 118.631 118.700 0.021 0.000 2.280 245 N HA 0.207 4.947 4.740 0.000 0.000 0.192 245 N C 0.080 175.608 175.510 0.031 0.000 1.109 245 N CA 0.246 53.311 53.050 0.025 0.000 0.855 245 N CB 1.500 40.006 38.487 0.032 0.000 0.974 245 N HN 0.129 nan 8.380 nan 0.000 0.482 246 I N -0.510 120.083 120.570 0.037 0.000 2.800 246 I HA 0.100 4.270 4.170 0.000 0.000 0.294 246 I C -1.516 174.619 176.117 0.030 0.000 1.538 246 I CA -0.292 61.030 61.300 0.037 0.000 1.010 246 I CB 2.085 40.129 38.000 0.072 0.000 1.381 246 I HN -0.273 nan 8.210 nan 0.000 0.462 247 T N 5.405 119.950 114.554 -0.015 0.000 2.770 247 T HA 0.397 4.747 4.350 0.000 0.000 0.297 247 T C -0.535 174.100 174.700 -0.108 0.000 0.997 247 T CA -0.400 61.672 62.100 -0.048 0.000 0.949 247 T CB 0.936 69.765 68.868 -0.064 0.000 0.941 247 T HN 0.364 nan 8.240 nan 0.000 0.457 248 E N 2.286 122.393 120.200 -0.155 0.000 2.222 248 E HA 0.514 4.864 4.350 0.000 0.000 0.267 248 E C -0.370 175.937 176.600 -0.489 0.000 0.963 248 E CA -0.757 55.410 56.400 -0.389 0.000 0.837 248 E CB 2.242 31.554 29.700 -0.647 0.000 1.183 248 E HN 0.434 nan 8.360 nan 0.000 0.403 249 R N 2.339 122.430 120.500 -0.682 0.000 2.515 249 R HA 0.349 4.689 4.340 0.000 0.000 0.291 249 R C -1.473 174.285 176.300 -0.903 0.000 1.046 249 R CA -0.417 55.298 56.100 -0.642 0.000 0.914 249 R CB 0.608 30.632 30.300 -0.459 0.000 1.191 249 R HN 0.251 nan 8.270 nan 0.000 0.435 250 F N 4.395 124.097 119.950 -0.414 0.000 2.443 250 F HA 0.549 5.076 4.527 0.000 0.000 0.335 250 F C -0.552 175.026 175.800 -0.370 0.000 1.104 250 F CA -0.531 57.332 58.000 -0.228 0.000 1.013 250 F CB 1.322 40.235 39.000 -0.144 0.000 1.136 250 F HN 0.302 nan 8.300 nan 0.000 0.470 251 F N 1.683 121.704 119.950 0.119 0.000 2.540 251 F HA 0.701 5.228 4.527 0.000 0.000 0.317 251 F C -0.668 175.161 175.800 0.049 0.000 1.104 251 F CA -1.211 56.827 58.000 0.062 0.000 0.913 251 F CB 1.887 40.898 39.000 0.017 0.000 1.170 251 F HN 0.016 nan 8.300 nan 0.000 0.450 252 V N 3.661 123.701 119.914 0.209 0.000 2.487 252 V HA 0.485 4.605 4.120 0.000 0.000 0.298 252 V C -0.680 175.496 176.094 0.136 0.000 1.028 252 V CA -0.871 61.510 62.300 0.136 0.000 0.860 252 V CB 2.063 33.941 31.823 0.092 0.000 0.991 252 V HN 0.528 nan 8.190 nan 0.000 0.427 253 V N 3.827 123.805 119.914 0.107 0.000 2.407 253 V HA 0.595 4.715 4.120 0.000 0.000 0.278 253 V C 0.903 177.055 176.094 0.096 0.000 1.037 253 V CA -0.229 62.144 62.300 0.122 0.000 0.900 253 V CB 1.670 33.557 31.823 0.105 0.000 0.983 253 V HN 0.974 nan 8.190 nan 0.000 0.459 254 G N 3.551 112.408 108.800 0.095 0.000 2.390 254 G HA2 0.464 4.424 3.960 0.000 0.000 0.270 254 G HA3 0.464 4.424 3.960 0.000 0.000 0.270 254 G C -0.408 174.531 174.900 0.065 0.000 1.211 254 G CA -0.251 44.885 45.100 0.061 0.000 0.842 254 G HN 0.727 nan 8.290 nan 0.000 0.519 255 E N 0.568 120.801 120.200 0.056 0.000 2.248 255 E HA 0.176 4.526 4.350 0.000 0.000 0.272 255 E C 1.373 177.998 176.600 0.042 0.000 1.008 255 E CA -0.608 55.830 56.400 0.064 0.000 0.856 255 E CB 1.626 31.362 29.700 0.060 0.000 1.120 255 E HN 0.642 nan 8.360 nan 0.000 0.397 256 K N 2.325 122.752 120.400 0.044 0.000 2.049 256 K HA -0.289 4.031 4.320 0.000 0.000 0.219 256 K C 0.903 177.513 176.600 0.017 0.000 1.056 256 K CA 1.623 57.925 56.287 0.024 0.000 0.946 256 K CB -0.146 32.370 32.500 0.027 0.000 0.723 256 K HN 0.301 nan 8.250 nan 0.000 0.453 257 R N 1.124 121.637 120.500 0.022 0.000 2.694 257 R HA 0.263 4.603 4.340 0.000 0.000 0.334 257 R C -0.865 175.444 176.300 0.015 0.000 1.143 257 R CA -0.358 55.751 56.100 0.015 0.000 1.073 257 R CB 0.984 31.293 30.300 0.014 0.000 1.366 257 R HN -0.007 nan 8.270 nan 0.000 0.577 258 V N 0.847 120.771 119.914 0.017 0.000 2.581 258 V HA 0.279 4.399 4.120 0.000 0.000 0.303 258 V C 0.538 176.640 176.094 0.013 0.000 1.041 258 V CA -0.855 61.455 62.300 0.017 0.000 0.907 258 V CB 1.941 33.778 31.823 0.023 0.000 0.994 258 V HN 0.330 nan 8.190 nan 0.000 0.442 259 S N 3.071 118.778 115.700 0.012 0.000 2.669 259 S HA 0.608 5.078 4.470 0.000 0.000 0.270 259 S C 1.301 175.910 174.600 0.014 0.000 1.225 259 S CA 0.064 58.270 58.200 0.011 0.000 0.991 259 S CB 1.542 64.748 63.200 0.009 0.000 0.987 259 S HN 1.098 nan 8.310 nan 0.000 0.552 260 A N 0.421 123.249 122.820 0.014 0.000 1.883 260 A HA -0.124 4.196 4.320 0.000 0.000 0.217 260 A C 2.126 179.721 177.584 0.018 0.000 1.186 260 A CA 1.703 53.751 52.037 0.017 0.000 0.624 260 A CB -1.171 17.841 19.000 0.020 0.000 0.822 260 A HN 0.963 nan 8.150 nan 0.000 0.444 261 E N -0.303 119.905 120.200 0.014 0.000 2.106 261 E HA -0.111 4.239 4.350 0.000 0.000 0.192 261 E C 1.969 178.575 176.600 0.011 0.000 0.984 261 E CA 1.350 57.757 56.400 0.011 0.000 0.806 261 E CB -0.049 29.655 29.700 0.006 0.000 0.750 261 E HN 0.369 nan 8.360 nan 0.000 0.458 262 V N 0.355 120.277 119.914 0.012 0.000 2.379 262 V HA -0.196 3.924 4.120 0.000 0.000 0.245 262 V C 2.459 178.565 176.094 0.020 0.000 1.044 262 V CA 1.016 63.324 62.300 0.013 0.000 1.036 262 V CB -0.095 31.735 31.823 0.012 0.000 0.664 262 V HN 0.132 nan 8.190 nan 0.000 0.453 263 V N 0.535 120.464 119.914 0.024 0.000 2.287 263 V HA -0.309 3.811 4.120 0.000 0.000 0.248 263 V C 2.723 178.839 176.094 0.037 0.000 1.053 263 V CA 2.291 64.611 62.300 0.033 0.000 1.027 263 V CB -1.179 30.664 31.823 0.034 0.000 0.646 263 V HN 0.567 nan 8.190 nan 0.000 0.447 264 A N -0.185 122.655 122.820 0.033 0.000 1.902 264 A HA -0.100 4.220 4.320 0.000 0.000 0.217 264 A C 2.405 180.012 177.584 0.037 0.000 1.181 264 A CA 2.136 54.195 52.037 0.037 0.000 0.623 264 A CB -0.809 18.209 19.000 0.030 0.000 0.818 264 A HN 0.590 nan 8.150 nan 0.000 0.443 265 A N -0.919 121.914 122.820 0.022 0.000 1.930 265 A HA -0.191 4.129 4.320 0.000 0.000 0.217 265 A C 2.176 179.775 177.584 0.024 0.000 1.175 265 A CA 1.745 53.790 52.037 0.014 0.000 0.627 265 A CB -0.564 18.437 19.000 0.002 0.000 0.815 265 A HN 0.666 nan 8.150 nan 0.000 0.443 266 Q N -0.917 118.899 119.800 0.028 0.000 2.096 266 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 266 Q C 1.960 177.984 176.000 0.041 0.000 0.982 266 Q CA 1.718 57.539 55.803 0.030 0.000 0.850 266 Q CB -0.243 28.514 28.738 0.032 0.000 0.901 266 Q HN 0.527 nan 8.270 nan 0.000 0.422 267 L N -0.051 121.206 121.223 0.056 0.000 1.994 267 L HA -0.160 4.180 4.340 0.000 0.000 0.208 267 L C 2.215 179.141 176.870 0.094 0.000 1.071 267 L CA 1.532 56.416 54.840 0.073 0.000 0.745 267 L CB -0.783 41.326 42.059 0.084 0.000 0.892 267 L HN 0.117 nan 8.230 nan 0.000 0.431 268 V N 0.256 120.249 119.914 0.131 0.000 2.324 268 V HA -0.368 3.752 4.120 0.000 0.000 0.250 268 V C 2.681 178.863 176.094 0.145 0.000 1.060 268 V CA 2.309 64.734 62.300 0.209 0.000 1.042 268 V CB -0.891 30.962 31.823 0.050 0.000 0.650 268 V HN 0.577 nan 8.190 nan 0.000 0.450 269 K N 0.054 120.490 120.400 0.061 0.000 2.057 269 K HA -0.211 4.109 4.320 0.000 0.000 0.206 269 K C 2.104 178.705 176.600 0.002 0.000 1.050 269 K CA 1.797 58.105 56.287 0.035 0.000 0.935 269 K CB -0.154 32.357 32.500 0.018 0.000 0.715 269 K HN 0.603 nan 8.250 nan 0.000 0.439 270 E N 0.349 120.528 120.200 -0.035 0.000 2.058 270 E HA -0.182 4.168 4.350 0.000 0.000 0.194 270 E C 2.045 178.449 176.600 -0.326 0.000 0.997 270 E CA 1.562 57.875 56.400 -0.145 0.000 0.801 270 E CB -0.072 29.551 29.700 -0.128 0.000 0.746 270 E HN 0.124 nan 8.360 nan 0.000 0.450 271 V N 1.418 121.165 119.914 -0.278 0.000 2.427 271 V HA -0.235 3.885 4.120 0.000 0.000 0.248 271 V C 2.128 178.156 176.094 -0.111 0.000 1.051 271 V CA 1.694 63.776 62.300 -0.362 0.000 1.048 271 V CB -0.335 31.319 31.823 -0.282 0.000 0.666 271 V HN 0.174 nan 8.190 nan 0.000 0.456 272 K N -0.221 120.220 120.400 0.068 0.000 2.155 272 K HA -0.128 4.192 4.320 0.000 0.000 0.203 272 K C 2.385 179.008 176.600 0.038 0.000 1.052 272 K CA 1.037 57.392 56.287 0.113 0.000 0.948 272 K CB -0.180 32.402 32.500 0.136 0.000 0.728 272 K HN 0.345 nan 8.250 nan 0.000 0.448 273 R N 0.202 120.706 120.500 0.006 0.000 2.092 273 R HA -0.186 4.154 4.340 0.000 0.000 0.231 273 R C 2.150 178.472 176.300 0.037 0.000 1.119 273 R CA 1.383 57.495 56.100 0.019 0.000 0.970 273 R CB -0.348 29.961 30.300 0.015 0.000 0.864 273 R HN 0.229 nan 8.270 nan 0.000 0.440 274 Y N 1.385 121.588 120.300 -0.163 0.000 2.163 274 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 274 Y C 1.897 177.777 175.900 -0.033 0.000 1.136 274 Y CA 1.603 59.642 58.100 -0.103 0.000 1.147 274 Y CB -0.285 38.034 38.460 -0.235 0.000 0.987 274 Y HN 0.015 nan 8.280 nan 0.000 0.509 275 L N -0.212 120.962 121.223 -0.080 0.000 2.201 275 L HA -0.155 4.185 4.340 0.000 0.000 0.212 275 L C 2.661 179.469 176.870 -0.103 0.000 1.105 275 L CA 0.971 55.728 54.840 -0.138 0.000 0.775 275 L CB -0.858 41.189 42.059 -0.019 0.000 0.913 275 L HN 0.357 nan 8.230 nan 0.000 0.440 276 A N -1.034 121.757 122.820 -0.048 0.000 2.014 276 A HA -0.071 4.249 4.320 0.000 0.000 0.218 276 A C 1.657 179.214 177.584 -0.045 0.000 1.163 276 A CA 0.958 52.981 52.037 -0.025 0.000 0.652 276 A CB -0.193 18.811 19.000 0.007 0.000 0.808 276 A HN 0.357 nan 8.150 nan 0.000 0.449 277 S N -1.264 114.393 115.700 -0.072 0.000 2.707 277 S HA 0.331 4.801 4.470 0.000 0.000 0.276 277 S C 1.313 175.840 174.600 -0.123 0.000 1.179 277 S CA 0.354 58.510 58.200 -0.074 0.000 0.992 277 S CB 1.016 64.188 63.200 -0.047 0.000 1.030 277 S HN 0.592 nan 8.310 nan 0.000 0.554 278 T N -0.126 114.374 114.554 -0.090 0.000 3.086 278 T HA 0.444 4.794 4.350 0.000 0.000 0.250 278 T C 0.653 175.301 174.700 -0.086 0.000 1.074 278 T CA 0.252 62.296 62.100 -0.093 0.000 0.988 278 T CB -0.415 68.422 68.868 -0.051 0.000 0.988 278 T HN 0.816 nan 8.240 nan 0.000 0.530 279 A N 0.978 123.760 122.820 -0.063 0.000 2.565 279 A HA 0.642 4.962 4.320 0.000 0.000 0.237 279 A C 1.815 179.415 177.584 0.025 0.000 1.053 279 A CA 0.229 52.277 52.037 0.018 0.000 0.755 279 A CB -0.230 18.813 19.000 0.072 0.000 0.980 279 A HN 0.625 nan 8.150 nan 0.000 0.506 280 A N 2.475 125.372 122.820 0.128 0.000 1.929 280 A HA 0.304 4.624 4.320 0.000 0.000 0.216 280 A C 1.129 178.924 177.584 0.352 0.000 1.176 280 A CA 1.686 53.837 52.037 0.191 0.000 0.628 280 A CB -0.797 18.302 19.000 0.165 0.000 0.816 280 A HN 1.974 nan 8.150 nan 0.000 0.444 281 V N -3.668 116.435 119.914 0.314 0.000 2.815 281 V HA 0.825 4.945 4.120 0.000 0.000 0.314 281 V C 0.386 176.676 176.094 0.327 0.000 1.064 281 V CA -0.499 61.955 62.300 0.256 0.000 0.952 281 V CB 0.964 32.788 31.823 0.002 0.000 1.020 281 V HN 0.441 nan 8.190 nan 0.000 0.439 282 G N 0.870 109.834 108.800 0.272 0.000 2.580 282 G HA2 0.320 4.280 3.960 0.000 0.000 0.278 282 G HA3 0.320 4.280 3.960 0.000 0.000 0.278 282 G C 0.500 175.529 174.900 0.216 0.000 1.212 282 G CA 0.240 45.539 45.100 0.330 0.000 0.939 282 G HN 0.991 nan 8.290 nan 0.000 0.513 283 E N -0.358 119.977 120.200 0.224 0.000 2.049 283 E HA -0.271 4.079 4.350 0.000 0.000 0.198 283 E C 1.877 178.552 176.600 0.126 0.000 1.007 283 E CA 1.711 58.217 56.400 0.177 0.000 0.809 283 E CB -0.350 29.458 29.700 0.180 0.000 0.749 283 E HN 0.582 nan 8.360 nan 0.000 0.450 284 Y N 0.891 121.183 120.300 -0.014 0.000 2.145 284 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 284 Y C 2.372 178.195 175.900 -0.128 0.000 1.145 284 Y CA 1.758 59.778 58.100 -0.134 0.000 1.148 284 Y CB -0.556 37.743 38.460 -0.268 0.000 0.981 284 Y HN 0.151 nan 8.280 nan 0.000 0.507 285 L N 0.796 122.014 121.223 -0.008 0.000 2.083 285 L HA -0.095 4.245 4.340 0.000 0.000 0.209 285 L C 2.416 179.153 176.870 -0.222 0.000 1.083 285 L CA 2.068 56.916 54.840 0.013 0.000 0.752 285 L CB -1.473 40.674 42.059 0.146 0.000 0.899 285 L HN 0.276 nan 8.230 nan 0.000 0.433 286 A N -0.328 122.333 122.820 -0.265 0.000 1.873 286 A HA -0.285 4.035 4.320 0.000 0.000 0.218 286 A C 1.973 179.413 177.584 -0.240 0.000 1.193 286 A CA 2.135 53.895 52.037 -0.462 0.000 0.629 286 A CB -1.067 17.890 19.000 -0.073 0.000 0.826 286 A HN 0.598 nan 8.150 nan 0.000 0.447 287 D N -0.202 120.100 120.400 -0.163 0.000 2.190 287 D HA -0.158 4.482 4.640 0.000 0.000 0.200 287 D C 1.867 178.058 176.300 -0.181 0.000 0.992 287 D CA 1.414 55.322 54.000 -0.154 0.000 0.854 287 D CB -0.326 40.358 40.800 -0.193 0.000 0.936 287 D HN 0.551 nan 8.370 nan 0.000 0.462 288 Q N -0.168 119.481 119.800 -0.252 0.000 2.398 288 Q HA 0.107 4.447 4.340 0.000 0.000 0.204 288 Q C 2.394 178.374 176.000 -0.033 0.000 0.932 288 Q CA 0.133 55.851 55.803 -0.141 0.000 0.916 288 Q CB 0.157 28.830 28.738 -0.108 0.000 1.024 288 Q HN 0.390 nan 8.270 nan 0.000 0.504 289 L N -0.191 120.980 121.223 -0.087 0.000 2.446 289 L HA -0.012 4.328 4.340 0.000 0.000 0.219 289 L C 2.150 179.144 176.870 0.206 0.000 1.116 289 L CA 0.015 54.861 54.840 0.010 0.000 0.844 289 L CB -0.253 41.709 42.059 -0.163 0.000 0.970 289 L HN -0.057 nan 8.230 nan 0.000 0.457 290 V N 0.391 120.422 119.914 0.196 0.000 2.252 290 V HA -0.332 3.788 4.120 0.000 0.000 0.249 290 V C 2.417 178.673 176.094 0.271 0.000 1.056 290 V CA 2.092 64.538 62.300 0.245 0.000 1.022 290 V CB -0.391 31.434 31.823 0.003 0.000 0.641 290 V HN 0.344 nan 8.190 nan 0.000 0.445 291 L N 1.571 122.899 121.223 0.176 0.000 1.988 291 L HA -0.012 4.328 4.340 0.000 0.000 0.207 291 L C 0.073 177.070 176.870 0.211 0.000 1.071 291 L CA 2.390 57.337 54.840 0.178 0.000 0.744 291 L CB -1.989 40.153 42.059 0.138 0.000 0.893 291 L HN 0.255 nan 8.230 nan 0.000 0.433 292 P HA -0.225 nan 4.420 nan 0.000 0.216 292 P C 1.941 179.279 177.300 0.063 0.000 1.153 292 P CA 2.076 65.288 63.100 0.186 0.000 0.858 292 P CB -0.252 31.548 31.700 0.167 0.000 0.789 293 M N -0.817 118.864 119.600 0.136 0.000 2.132 293 M HA -0.060 4.420 4.480 0.000 0.000 0.263 293 M C 2.422 178.732 176.300 0.018 0.000 1.065 293 M CA 1.875 57.239 55.300 0.106 0.000 1.122 293 M CB -1.160 31.564 32.600 0.206 0.000 1.365 293 M HN -0.101 nan 8.290 nan 0.000 0.411 294 A N 1.362 124.236 122.820 0.091 0.000 1.873 294 A HA -0.167 4.153 4.320 0.000 0.000 0.218 294 A C 2.175 179.700 177.584 -0.098 0.000 1.193 294 A CA 1.628 53.674 52.037 0.015 0.000 0.629 294 A CB -1.149 17.963 19.000 0.187 0.000 0.826 294 A HN 0.466 nan 8.150 nan 0.000 0.447 295 L N -0.996 120.132 121.223 -0.157 0.000 2.081 295 L HA -0.243 4.097 4.340 0.000 0.000 0.212 295 L C 2.881 179.389 176.870 -0.603 0.000 1.080 295 L CA 1.246 55.834 54.840 -0.420 0.000 0.754 295 L CB -0.448 41.247 42.059 -0.606 0.000 0.893 295 L HN 0.462 nan 8.230 nan 0.000 0.433 296 A N -0.742 121.821 122.820 -0.429 0.000 2.169 296 A HA 0.233 4.553 4.320 0.000 0.000 0.212 296 A C 1.870 179.417 177.584 -0.063 0.000 1.153 296 A CA 0.770 52.721 52.037 -0.144 0.000 0.756 296 A CB -0.449 18.560 19.000 0.015 0.000 0.813 296 A HN 0.535 nan 8.150 nan 0.000 0.471 297 G N -2.334 106.403 108.800 -0.106 0.000 2.175 297 G HA2 0.147 4.107 3.960 0.000 0.000 0.265 297 G HA3 0.147 4.107 3.960 0.000 0.000 0.265 297 G C 0.327 175.170 174.900 -0.094 0.000 0.979 297 G CA 0.891 45.933 45.100 -0.096 0.000 0.663 297 G HN 2.014 nan 8.290 nan 0.000 0.533 298 A N -2.118 120.655 122.820 -0.078 0.000 2.586 298 A HA 1.115 5.435 4.320 0.000 0.000 0.291 298 A C 0.442 178.008 177.584 -0.031 0.000 1.062 298 A CA 0.952 52.949 52.037 -0.067 0.000 0.666 298 A CB 0.883 19.860 19.000 -0.038 0.000 1.281 298 A HN 2.513 nan 8.150 nan 0.000 0.421 299 G N -0.274 108.512 108.800 -0.023 0.000 2.334 299 G HA2 0.623 4.583 3.960 0.000 0.000 0.566 299 G HA3 0.623 4.583 3.960 0.000 0.000 0.566 299 G C -1.223 173.685 174.900 0.012 0.000 1.413 299 G CA 0.268 45.382 45.100 0.023 0.000 0.993 299 G HN 2.088 nan 8.290 nan 0.000 0.642 300 E N -1.383 118.849 120.200 0.053 0.000 2.390 300 E HA 0.794 5.144 4.350 0.000 0.000 0.280 300 E C -1.022 175.657 176.600 0.132 0.000 0.992 300 E CA -1.287 55.112 56.400 -0.001 0.000 0.790 300 E CB 2.053 31.731 29.700 -0.036 0.000 1.248 300 E HN 1.615 nan 8.360 nan 0.000 0.447 301 F N -1.318 118.671 119.950 0.066 0.000 2.662 301 F HA 0.767 5.294 4.527 0.000 0.000 0.312 301 F C -0.856 174.982 175.800 0.062 0.000 1.113 301 F CA -0.900 57.139 58.000 0.065 0.000 0.951 301 F CB 1.674 40.721 39.000 0.078 0.000 1.344 301 F HN 0.470 nan 8.300 nan 0.000 0.462 302 T N 0.061 114.811 114.554 0.327 0.000 2.859 302 T HA 0.734 5.084 4.350 0.000 0.000 0.281 302 T C -1.238 173.673 174.700 0.351 0.000 1.005 302 T CA -0.834 61.404 62.100 0.231 0.000 1.025 302 T CB 1.580 70.518 68.868 0.118 0.000 0.977 302 T HN 1.035 nan 8.240 nan 0.000 0.458 303 V N 2.064 122.155 119.914 0.294 0.000 2.789 303 V HA 0.686 4.806 4.120 0.000 0.000 0.311 303 V C 1.060 177.244 176.094 0.150 0.000 1.073 303 V CA -0.240 62.227 62.300 0.279 0.000 0.921 303 V CB 1.563 33.606 31.823 0.366 0.000 1.009 303 V HN 1.198 nan 8.190 nan 0.000 0.426 304 A N 4.466 127.369 122.820 0.138 0.000 1.883 304 A HA -0.032 4.288 4.320 0.000 0.000 0.217 304 A C 0.766 178.269 177.584 -0.134 0.000 1.186 304 A CA 1.666 53.722 52.037 0.031 0.000 0.624 304 A CB -0.428 18.645 19.000 0.123 0.000 0.822 304 A HN 0.964 nan 8.150 nan 0.000 0.444 305 H N -2.091 117.036 119.070 0.095 0.000 2.974 305 H HA 0.437 4.993 4.556 0.000 0.000 0.366 305 H C -2.810 172.568 175.328 0.084 0.000 1.155 305 H CA -1.551 54.542 56.048 0.074 0.000 1.186 305 H CB 2.013 31.814 29.762 0.064 0.000 1.799 305 H HN 0.120 nan 8.280 nan 0.000 0.541 306 P HA 0.099 nan 4.420 nan 0.000 0.271 306 P C -0.662 176.714 177.300 0.127 0.000 1.218 306 P CA -0.306 62.874 63.100 0.134 0.000 0.780 306 P CB 1.232 32.983 31.700 0.084 0.000 0.901 307 S N 0.547 116.307 115.700 0.101 0.000 2.715 307 S HA 0.292 4.762 4.470 0.000 0.000 0.307 307 S C 1.053 175.663 174.600 0.017 0.000 1.119 307 S CA -0.591 57.654 58.200 0.074 0.000 0.937 307 S CB 0.927 64.204 63.200 0.127 0.000 1.150 307 S HN 0.485 nan 8.310 nan 0.000 0.521 308 C N 0.400 119.666 119.300 -0.057 0.000 2.446 308 C HA 0.011 4.471 4.460 0.000 0.000 0.277 308 C C 2.518 177.403 174.990 -0.174 0.000 1.275 308 C CA 1.199 60.127 59.018 -0.151 0.000 1.727 308 C CB -1.887 25.710 27.740 -0.238 0.000 2.010 308 C HN 1.038 nan 8.230 nan 0.000 0.486 309 H N -0.540 118.527 119.070 -0.005 0.000 2.387 309 H HA -0.123 4.433 4.556 0.000 0.000 0.299 309 H C 1.929 177.235 175.328 -0.036 0.000 1.090 309 H CA 1.673 57.710 56.048 -0.018 0.000 1.332 309 H CB -0.143 29.617 29.762 -0.003 0.000 1.386 309 H HN 0.323 nan 8.280 nan 0.000 0.516 310 L N 0.421 121.692 121.223 0.081 0.000 2.027 310 L HA -0.119 4.221 4.340 0.000 0.000 0.206 310 L C 1.867 178.708 176.870 -0.048 0.000 1.074 310 L CA 1.356 56.212 54.840 0.026 0.000 0.745 310 L CB -0.528 41.571 42.059 0.066 0.000 0.898 310 L HN 0.259 nan 8.230 nan 0.000 0.433 311 L N -1.157 120.041 121.223 -0.041 0.000 2.012 311 L HA -0.258 4.082 4.340 0.000 0.000 0.210 311 L C 2.367 179.192 176.870 -0.075 0.000 1.073 311 L CA 2.014 56.816 54.840 -0.064 0.000 0.748 311 L CB -1.299 40.731 42.059 -0.047 0.000 0.891 311 L HN 0.306 nan 8.230 nan 0.000 0.431 312 T N -0.726 113.791 114.554 -0.062 0.000 2.737 312 T HA -0.135 4.215 4.350 0.000 0.000 0.265 312 T C 1.702 176.366 174.700 -0.061 0.000 1.038 312 T CA 1.386 63.454 62.100 -0.053 0.000 1.144 312 T CB -0.330 68.514 68.868 -0.040 0.000 0.866 312 T HN 0.376 nan 8.240 nan 0.000 0.434 313 N N 0.889 119.550 118.700 -0.065 0.000 2.120 313 N HA -0.033 4.707 4.740 0.000 0.000 0.188 313 N C 1.936 177.352 175.510 -0.156 0.000 1.024 313 N CA 1.121 54.114 53.050 -0.095 0.000 0.852 313 N CB -0.262 38.165 38.487 -0.100 0.000 1.003 313 N HN 0.340 nan 8.380 nan 0.000 0.424 314 I N 1.442 121.864 120.570 -0.246 0.000 2.286 314 I HA -0.242 3.928 4.170 0.000 0.000 0.248 314 I C 2.539 178.573 176.117 -0.139 0.000 1.115 314 I CA 0.762 61.824 61.300 -0.397 0.000 1.392 314 I CB -0.273 37.417 38.000 -0.517 0.000 1.065 314 I HN 0.111 nan 8.210 nan 0.000 0.418 315 A N 0.327 123.101 122.820 -0.077 0.000 1.902 315 A HA -0.136 4.184 4.320 0.000 0.000 0.217 315 A C 2.389 179.984 177.584 0.018 0.000 1.181 315 A CA 1.672 53.699 52.037 -0.017 0.000 0.623 315 A CB -0.884 18.102 19.000 -0.023 0.000 0.818 315 A HN 0.241 nan 8.150 nan 0.000 0.443 316 V N -0.553 119.366 119.914 0.008 0.000 2.427 316 V HA -0.187 3.933 4.120 0.000 0.000 0.248 316 V C 2.516 178.694 176.094 0.140 0.000 1.051 316 V CA 1.717 64.053 62.300 0.059 0.000 1.048 316 V CB -0.659 31.156 31.823 -0.014 0.000 0.666 316 V HN 0.351 nan 8.190 nan 0.000 0.456 317 V N 0.203 120.165 119.914 0.080 0.000 2.295 317 V HA -0.255 3.865 4.120 0.000 0.000 0.246 317 V C 2.397 178.609 176.094 0.197 0.000 1.049 317 V CA 2.110 64.491 62.300 0.135 0.000 1.024 317 V CB -0.567 31.342 31.823 0.143 0.000 0.648 317 V HN 0.629 nan 8.190 nan 0.000 0.447 318 E N -0.618 119.686 120.200 0.173 0.000 2.338 318 E HA -0.153 4.197 4.350 0.000 0.000 0.197 318 E C 2.374 179.021 176.600 0.078 0.000 1.007 318 E CA 0.444 56.929 56.400 0.142 0.000 0.849 318 E CB -0.050 29.729 29.700 0.133 0.000 0.774 318 E HN 0.420 nan 8.360 nan 0.000 0.506 319 R N -0.022 120.519 120.500 0.068 0.000 2.075 319 R HA -0.030 4.310 4.340 0.000 0.000 0.226 319 R C 1.815 178.037 176.300 -0.129 0.000 1.114 319 R CA 1.001 57.066 56.100 -0.059 0.000 0.972 319 R CB -0.448 29.765 30.300 -0.145 0.000 0.869 319 R HN 0.232 nan 8.270 nan 0.000 0.437 320 F N 0.046 119.974 119.950 -0.035 0.000 2.664 320 F HA 0.232 4.759 4.527 0.000 0.000 0.296 320 F C 0.995 176.779 175.800 -0.028 0.000 1.125 320 F CA 0.321 58.299 58.000 -0.037 0.000 1.444 320 F CB 0.266 39.227 39.000 -0.064 0.000 1.114 320 F HN -0.193 nan 8.300 nan 0.000 0.576 321 L N 0.890 122.203 121.223 0.150 0.000 2.370 321 L HA 0.346 4.686 4.340 0.000 0.000 0.266 321 L C -1.694 175.204 176.870 0.048 0.000 1.002 321 L CA -1.737 53.153 54.840 0.083 0.000 0.818 321 L CB 2.537 44.641 42.059 0.075 0.000 1.325 321 L HN -0.326 nan 8.230 nan 0.000 0.418 322 P HA 0.017 nan 4.420 nan 0.000 0.249 322 P C 0.113 177.402 177.300 -0.018 0.000 1.229 322 P CA 0.174 63.275 63.100 0.001 0.000 0.788 322 P CB 0.031 31.728 31.700 -0.005 0.000 1.072 323 V N -0.835 119.060 119.914 -0.032 0.000 2.963 323 V HA 0.268 4.388 4.120 0.000 0.000 0.306 323 V C 0.527 176.572 176.094 -0.081 0.000 1.077 323 V CA -0.471 61.767 62.300 -0.102 0.000 1.124 323 V CB 0.005 31.712 31.823 -0.193 0.000 0.987 323 V HN -0.039 nan 8.190 nan 0.000 0.487 324 R N 1.454 121.861 120.500 -0.155 0.000 2.686 324 R HA 0.659 4.999 4.340 0.000 0.000 0.286 324 R C -1.554 174.634 176.300 -0.187 0.000 0.969 324 R CA -0.460 55.603 56.100 -0.061 0.000 0.898 324 R CB 2.048 32.340 30.300 -0.013 0.000 1.183 324 R HN 0.646 nan 8.270 nan 0.000 0.456 325 F N 0.350 120.287 119.950 -0.021 0.000 2.422 325 F HA 0.418 4.945 4.527 0.000 0.000 0.333 325 F C 0.845 176.621 175.800 -0.040 0.000 1.095 325 F CA -0.414 57.565 58.000 -0.035 0.000 1.038 325 F CB 1.998 40.977 39.000 -0.036 0.000 1.156 325 F HN 0.310 nan 8.300 nan 0.000 0.483 326 S N 3.605 119.375 115.700 0.117 0.000 2.537 326 S HA 0.818 5.288 4.470 0.000 0.000 0.301 326 S C -1.239 173.387 174.600 0.043 0.000 1.092 326 S CA -0.614 57.616 58.200 0.052 0.000 1.048 326 S CB 0.788 63.987 63.200 -0.002 0.000 1.053 326 S HN 0.618 nan 8.310 nan 0.000 0.501 327 L N 4.205 125.440 121.223 0.020 0.000 2.446 327 L HA 0.551 4.891 4.340 0.000 0.000 0.268 327 L C -1.223 175.642 176.870 -0.008 0.000 0.975 327 L CA -0.399 54.439 54.840 -0.003 0.000 0.848 327 L CB 1.610 43.673 42.059 0.007 0.000 1.225 327 L HN 0.679 nan 8.230 nan 0.000 0.410 328 I N 3.169 123.727 120.570 -0.020 0.000 2.464 328 I HA 0.205 4.375 4.170 0.000 0.000 0.277 328 I C -0.030 176.075 176.117 -0.020 0.000 1.040 328 I CA -0.216 61.074 61.300 -0.017 0.000 1.153 328 I CB 1.725 39.713 38.000 -0.019 0.000 1.274 328 I HN 0.584 nan 8.210 nan 0.000 0.469 329 E N 4.858 125.049 120.200 -0.015 0.000 2.081 329 E HA 0.308 4.658 4.350 0.000 0.000 0.281 329 E C 0.298 176.884 176.600 -0.023 0.000 0.986 329 E CA -0.160 56.226 56.400 -0.023 0.000 0.796 329 E CB 0.874 30.567 29.700 -0.011 0.000 1.085 329 E HN 0.706 nan 8.360 nan 0.000 0.398 330 T N 0.198 114.733 114.554 -0.031 0.000 3.051 330 T HA 0.092 4.442 4.350 0.000 0.000 0.254 330 T C 0.322 175.005 174.700 -0.028 0.000 0.916 330 T CA -0.213 61.873 62.100 -0.023 0.000 0.894 330 T CB 0.152 69.010 68.868 -0.017 0.000 1.251 330 T HN 0.355 nan 8.240 nan 0.000 0.517 331 D N 0.891 121.267 120.400 -0.039 0.000 2.879 331 D HA 0.436 5.076 4.640 0.000 0.000 0.351 331 D C 1.078 177.347 176.300 -0.053 0.000 1.239 331 D CA 0.329 54.308 54.000 -0.035 0.000 0.771 331 D CB -0.016 40.769 40.800 -0.025 0.000 1.176 331 D HN 0.518 nan 8.370 nan 0.000 0.496 332 G N 0.383 109.132 108.800 -0.085 0.000 2.225 332 G HA2 -0.180 3.780 3.960 0.000 0.000 0.267 332 G HA3 -0.180 3.780 3.960 0.000 0.000 0.267 332 G C -0.035 174.778 174.900 -0.146 0.000 1.024 332 G CA 0.610 45.627 45.100 -0.139 0.000 0.784 332 G HN 0.612 nan 8.290 nan 0.000 0.507 333 V N -0.720 119.123 119.914 -0.118 0.000 2.817 333 V HA 0.616 4.736 4.120 0.000 0.000 0.303 333 V C -0.146 175.913 176.094 -0.059 0.000 1.151 333 V CA -0.460 61.795 62.300 -0.075 0.000 0.929 333 V CB 2.323 34.125 31.823 -0.035 0.000 1.030 333 V HN 0.305 nan 8.190 nan 0.000 0.427 334 T N 4.321 118.855 114.554 -0.034 0.000 2.772 334 T HA 0.451 4.801 4.350 0.000 0.000 0.288 334 T C -0.209 174.482 174.700 -0.015 0.000 0.994 334 T CA -0.421 61.668 62.100 -0.018 0.000 0.951 334 T CB 0.939 69.811 68.868 0.006 0.000 0.933 334 T HN 0.678 nan 8.240 nan 0.000 0.447 335 R N 3.191 123.665 120.500 -0.043 0.000 2.221 335 R HA 0.552 4.892 4.340 0.000 0.000 0.327 335 R C -1.223 174.985 176.300 -0.153 0.000 1.033 335 R CA -0.382 55.668 56.100 -0.083 0.000 0.887 335 R CB 0.438 30.706 30.300 -0.054 0.000 1.057 335 R HN 0.394 nan 8.270 nan 0.000 0.455 336 V N 4.717 124.424 119.914 -0.344 0.000 2.384 336 V HA 0.469 4.589 4.120 0.000 0.000 0.287 336 V C -0.520 175.353 176.094 -0.368 0.000 1.020 336 V CA -0.366 61.675 62.300 -0.431 0.000 0.850 336 V CB 1.364 32.656 31.823 -0.884 0.000 0.987 336 V HN 1.018 nan 8.190 nan 0.000 0.436 337 S N 5.324 120.950 115.700 -0.124 0.000 2.570 337 S HA 0.714 5.184 4.470 0.000 0.000 0.270 337 S C -0.839 173.678 174.600 -0.138 0.000 1.149 337 S CA -0.875 57.261 58.200 -0.106 0.000 0.837 337 S CB 1.750 64.893 63.200 -0.095 0.000 1.124 337 S HN 0.264 nan 8.310 nan 0.000 0.465 338 I N 0.000 120.442 120.570 -0.214 0.000 2.984 338 I HA 0.000 4.170 4.170 0.000 0.000 0.288 338 I CA 0.000 61.091 61.300 -0.348 0.000 1.566 338 I CB 0.000 37.806 38.000 -0.324 0.000 1.214 338 I HN 0.000 nan 8.210 nan 0.000 0.494