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 3ben_1_B DATA FIRST_RESID 1 DATA SEQUENCE TIKEMPQPKT FGELKNLPLL NTDKPVQALM KIADELGEIF KFEAPGRVTR DATA SEQUENCE YLSSQRLIKE ACDESRFDKN LSQALKFVRD FAGDGLFTSW THEKNWKKAH DATA SEQUENCE NILLPSFSQQ AMKGYHAMMV DIAVQLVQKW ERLNADEHIE VPEDMTRLTL DATA SEQUENCE DTIGLCGFNY RFNSFYRDQP HPFITSMVRA LDEAMNKLQR ANPDDPAYDE DATA SEQUENCE NKRQFQEDIK VMNDLVDKII ADRKASGEQS DDLLTHMLNG KDPETGEPLD DATA SEQUENCE DENIRYQIIT FLIAGHETTS GLLSFALYFL VKNPHVLQKA AEEAARVLVD DATA SEQUENCE PVPSYKQVKQ LKYVGMVLNE ALRLWPTAPA FSLYAKEDTV LGGEYPLEKG DATA SEQUENCE DELMVLIPQL HRDKTIWGDD VEEFRPERFE NPSAIPQHAF KPFGNGQRAC DATA SEQUENCE IGQQFALHEA TLVLGMMLKH FDFEDHTNYE LDIKETLTLK PEGFVVKAKS DATA SEQUENCE KKIPLGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.631 174.700 -0.115 0.000 1.109 1 T CA 0.000 62.057 62.100 -0.072 0.000 1.349 1 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 2 I N 1.999 122.510 120.570 -0.098 0.000 2.752 2 I HA 0.099 4.268 4.170 -0.001 0.000 0.286 2 I C 0.889 176.931 176.117 -0.125 0.000 1.180 2 I CA 0.335 61.562 61.300 -0.121 0.000 1.404 2 I CB 0.177 38.145 38.000 -0.052 0.000 1.389 2 I HN 0.404 nan 8.210 nan 0.000 0.549 3 K N 6.182 126.445 120.400 -0.228 0.000 2.123 3 K HA 0.291 4.610 4.320 -0.001 0.000 0.259 3 K C -0.160 176.479 176.600 0.064 0.000 0.960 3 K CA -0.763 55.452 56.287 -0.120 0.000 0.872 3 K CB 1.429 33.795 32.500 -0.224 0.000 1.079 3 K HN 0.519 nan 8.250 nan 0.000 0.440 4 E N 3.261 123.522 120.200 0.103 0.000 2.259 4 E HA 0.047 4.396 4.350 -0.001 0.000 0.281 4 E C -0.742 175.982 176.600 0.206 0.000 1.037 4 E CA -0.238 56.246 56.400 0.139 0.000 0.854 4 E CB 0.815 30.565 29.700 0.084 0.000 1.051 4 E HN 0.386 nan 8.360 nan 0.000 0.409 5 M N 6.097 125.824 119.600 0.212 0.000 2.200 5 M HA 0.231 4.710 4.480 -0.001 0.000 0.355 5 M C -2.125 174.247 176.300 0.120 0.000 1.283 5 M CA -1.720 53.677 55.300 0.161 0.000 1.124 5 M CB 0.818 33.466 32.600 0.080 0.000 1.625 5 M HN 0.369 nan 8.290 nan 0.000 0.463 6 P HA 0.062 nan 4.420 nan 0.000 0.270 6 P C -1.781 175.599 177.300 0.133 0.000 1.223 6 P CA -0.191 62.972 63.100 0.105 0.000 0.785 6 P CB 0.445 32.206 31.700 0.103 0.000 0.923 7 Q N 1.417 121.264 119.800 0.079 0.000 2.284 7 Q HA 0.384 4.723 4.340 -0.001 0.000 0.269 7 Q C -2.716 173.271 176.000 -0.021 0.000 1.026 7 Q CA -1.889 53.959 55.803 0.076 0.000 0.831 7 Q CB 2.011 30.781 28.738 0.054 0.000 1.322 7 Q HN 0.250 nan 8.270 nan 0.000 0.419 8 P HA 0.060 nan 4.420 nan 0.000 0.275 8 P C -1.071 176.173 177.300 -0.092 0.000 1.270 8 P CA -0.292 62.730 63.100 -0.129 0.000 0.791 8 P CB 0.518 32.109 31.700 -0.181 0.000 1.089 9 K N -0.407 119.937 120.400 -0.094 0.000 2.414 9 K HA 0.231 4.550 4.320 -0.001 0.000 0.272 9 K C 0.111 176.638 176.600 -0.122 0.000 0.993 9 K CA -0.190 56.016 56.287 -0.135 0.000 0.964 9 K CB -0.416 31.970 32.500 -0.191 0.000 0.925 9 K HN 0.547 nan 8.250 nan 0.000 0.487 10 T N -1.170 113.267 114.554 -0.196 0.000 2.950 10 T HA 0.531 4.880 4.350 -0.001 0.000 0.288 10 T C -0.421 174.111 174.700 -0.280 0.000 1.035 10 T CA -0.897 61.148 62.100 -0.091 0.000 1.028 10 T CB 0.573 69.410 68.868 -0.051 0.000 1.109 10 T HN 0.477 nan 8.240 nan 0.000 0.514 11 F N 1.025 120.941 119.950 -0.056 0.000 2.597 11 F HA 0.577 5.103 4.527 -0.002 0.000 0.336 11 F C 1.505 177.289 175.800 -0.027 0.000 1.432 11 F CA -0.245 57.734 58.000 -0.035 0.000 1.120 11 F CB 0.259 39.241 39.000 -0.029 0.000 1.253 11 F HN 1.246 nan 8.300 nan 0.000 0.546 12 G N 0.791 109.633 108.800 0.069 0.000 2.622 12 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.307 12 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.307 12 G C 1.284 176.218 174.900 0.056 0.000 1.226 12 G CA 0.590 45.717 45.100 0.046 0.000 0.997 12 G HN 0.314 nan 8.290 nan 0.000 0.551 13 E N 0.613 120.843 120.200 0.051 0.000 2.338 13 E HA 0.001 4.350 4.350 -0.001 0.000 0.197 13 E C 2.679 179.306 176.600 0.045 0.000 1.007 13 E CA 0.988 57.412 56.400 0.040 0.000 0.849 13 E CB -0.057 29.663 29.700 0.033 0.000 0.774 13 E HN 0.554 nan 8.360 nan 0.000 0.506 14 L N 0.217 121.479 121.223 0.065 0.000 2.554 14 L HA -0.022 4.318 4.340 -0.001 0.000 0.226 14 L C 0.887 177.783 176.870 0.044 0.000 1.137 14 L CA 0.220 55.089 54.840 0.048 0.000 0.863 14 L CB -0.300 41.775 42.059 0.026 0.000 0.985 14 L HN 0.019 nan 8.230 nan 0.000 0.451 15 K N -0.091 120.348 120.400 0.065 0.000 1.791 15 K HA -0.356 3.963 4.320 -0.001 0.000 0.140 15 K C 0.629 177.249 176.600 0.032 0.000 1.312 15 K CA 2.059 58.361 56.287 0.024 0.000 0.382 15 K CB -0.971 31.515 32.500 -0.024 0.000 0.635 15 K HN 0.185 nan 8.250 nan 0.000 0.838 16 N N 0.762 119.354 118.700 -0.179 0.000 2.398 16 N HA 0.062 4.801 4.740 -0.001 0.000 0.188 16 N C 1.270 176.612 175.510 -0.280 0.000 1.122 16 N CA 0.175 53.000 53.050 -0.376 0.000 0.866 16 N CB 0.076 37.850 38.487 -1.188 0.000 0.970 16 N HN 0.238 nan 8.380 nan 0.000 0.462 17 L N 2.008 123.162 121.223 -0.115 0.000 2.021 17 L HA -0.098 4.241 4.340 -0.001 0.000 0.215 17 L C -1.019 175.810 176.870 -0.068 0.000 1.074 17 L CA 2.070 56.928 54.840 0.030 0.000 0.760 17 L CB -1.046 41.028 42.059 0.024 0.000 0.889 17 L HN 0.077 nan 8.230 nan 0.000 0.433 18 P HA -0.123 nan 4.420 nan 0.000 0.225 18 P C 1.904 178.990 177.300 -0.357 0.000 1.148 18 P CA 1.062 63.834 63.100 -0.546 0.000 0.779 18 P CB -0.077 30.854 31.700 -1.282 0.000 0.780 19 L N -1.616 119.522 121.223 -0.142 0.000 2.275 19 L HA -0.099 4.240 4.340 -0.001 0.000 0.215 19 L C 1.926 178.857 176.870 0.102 0.000 1.119 19 L CA 1.034 55.921 54.840 0.079 0.000 0.790 19 L CB -0.651 41.559 42.059 0.252 0.000 0.919 19 L HN 0.028 nan 8.230 nan 0.000 0.443 20 L N -0.703 120.595 121.223 0.125 0.000 2.592 20 L HA 0.044 4.384 4.340 -0.001 0.000 0.227 20 L C 0.739 177.621 176.870 0.020 0.000 1.127 20 L CA -0.108 54.773 54.840 0.069 0.000 0.884 20 L CB -0.291 41.817 42.059 0.082 0.000 1.065 20 L HN 0.167 nan 8.230 nan 0.000 0.457 21 N N 1.264 119.955 118.700 -0.013 0.000 3.124 21 N HA 0.065 4.804 4.740 -0.001 0.000 0.284 21 N C -0.557 174.941 175.510 -0.021 0.000 1.209 21 N CA 0.315 53.347 53.050 -0.030 0.000 1.149 21 N CB 0.074 38.519 38.487 -0.069 0.000 1.434 21 N HN 0.020 nan 8.380 nan 0.000 0.529 22 T N -0.464 114.086 114.554 -0.006 0.000 2.840 22 T HA 0.190 4.539 4.350 -0.001 0.000 0.317 22 T C 0.044 174.744 174.700 -0.001 0.000 1.401 22 T CA -0.626 61.473 62.100 -0.002 0.000 1.028 22 T CB 0.739 69.610 68.868 0.006 0.000 1.317 22 T HN 0.048 nan 8.240 nan 0.000 0.495 23 D N 1.763 122.161 120.400 -0.003 0.000 2.219 23 D HA 0.074 4.714 4.640 -0.001 0.000 0.205 23 D C 0.395 176.692 176.300 -0.004 0.000 0.970 23 D CA 1.170 55.167 54.000 -0.005 0.000 0.851 23 D CB 0.248 41.042 40.800 -0.010 0.000 0.943 23 D HN 0.467 nan 8.370 nan 0.000 0.488 24 K N 0.505 120.903 120.400 -0.002 0.000 2.842 24 K HA 0.167 4.486 4.320 -0.001 0.000 0.176 24 K C -2.024 174.582 176.600 0.010 0.000 1.080 24 K CA -1.108 55.179 56.287 -0.000 0.000 0.954 24 K CB 2.413 34.906 32.500 -0.011 0.000 1.203 24 K HN -0.071 nan 8.250 nan 0.000 0.611 25 P HA -0.138 nan 4.420 nan 0.000 0.217 25 P C 1.381 178.682 177.300 0.002 0.000 1.151 25 P CA 0.822 63.922 63.100 0.001 0.000 0.828 25 P CB 0.313 32.010 31.700 -0.004 0.000 0.788 26 V N 0.656 120.587 119.914 0.029 0.000 2.343 26 V HA -0.240 3.880 4.120 -0.001 0.000 0.247 26 V C 2.832 178.972 176.094 0.078 0.000 1.051 26 V CA 1.927 64.260 62.300 0.055 0.000 1.036 26 V CB -1.429 30.450 31.823 0.092 0.000 0.654 26 V HN 0.119 nan 8.190 nan 0.000 0.451 27 Q N -0.257 119.596 119.800 0.089 0.000 2.124 27 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 27 Q C 2.386 178.423 176.000 0.060 0.000 0.977 27 Q CA 1.669 57.537 55.803 0.107 0.000 0.850 27 Q CB -0.408 28.378 28.738 0.080 0.000 0.901 27 Q HN 0.686 nan 8.270 nan 0.000 0.429 28 A N 0.741 123.579 122.820 0.030 0.000 1.902 28 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 28 A C 2.033 179.611 177.584 -0.010 0.000 1.181 28 A CA 1.083 53.127 52.037 0.012 0.000 0.623 28 A CB -0.604 18.404 19.000 0.013 0.000 0.818 28 A HN 0.293 nan 8.150 nan 0.000 0.443 29 L N -1.144 120.065 121.223 -0.024 0.000 2.141 29 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 29 L C 2.803 179.691 176.870 0.030 0.000 1.094 29 L CA 1.273 56.088 54.840 -0.041 0.000 0.763 29 L CB -0.441 41.532 42.059 -0.144 0.000 0.908 29 L HN 0.410 nan 8.230 nan 0.000 0.437 30 M N -0.665 118.963 119.600 0.045 0.000 2.159 30 M HA -0.235 4.244 4.480 -0.001 0.000 0.263 30 M C 2.236 178.555 176.300 0.032 0.000 1.063 30 M CA 1.772 57.105 55.300 0.057 0.000 1.110 30 M CB -0.322 32.322 32.600 0.073 0.000 1.374 30 M HN 0.095 nan 8.290 nan 0.000 0.411 31 K N 0.480 120.889 120.400 0.014 0.000 2.097 31 K HA -0.071 4.248 4.320 -0.001 0.000 0.205 31 K C 1.790 178.352 176.600 -0.064 0.000 1.050 31 K CA 1.182 57.463 56.287 -0.010 0.000 0.938 31 K CB -0.213 32.285 32.500 -0.004 0.000 0.718 31 K HN 0.326 nan 8.250 nan 0.000 0.442 32 I N 0.949 121.441 120.570 -0.129 0.000 2.226 32 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 32 I C 2.476 178.411 176.117 -0.304 0.000 1.100 32 I CA 1.136 62.249 61.300 -0.312 0.000 1.374 32 I CB -0.357 37.308 38.000 -0.559 0.000 1.057 32 I HN 0.140 nan 8.210 nan 0.000 0.413 33 A N 0.319 123.090 122.820 -0.081 0.000 1.933 33 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 33 A C 1.959 179.575 177.584 0.053 0.000 1.175 33 A CA 1.883 53.995 52.037 0.126 0.000 0.628 33 A CB -0.550 18.604 19.000 0.257 0.000 0.814 33 A HN 0.334 nan 8.150 nan 0.000 0.444 34 D N -0.147 120.264 120.400 0.019 0.000 2.123 34 D HA -0.150 4.489 4.640 -0.001 0.000 0.196 34 D C 1.903 178.201 176.300 -0.002 0.000 0.992 34 D CA 1.627 55.636 54.000 0.014 0.000 0.833 34 D CB -0.272 40.533 40.800 0.009 0.000 0.954 34 D HN 0.683 nan 8.370 nan 0.000 0.455 35 E N -0.415 119.762 120.200 -0.037 0.000 2.112 35 E HA 0.025 4.374 4.350 -0.001 0.000 0.190 35 E C 2.049 178.626 176.600 -0.038 0.000 0.979 35 E CA 0.425 56.798 56.400 -0.046 0.000 0.814 35 E CB 0.235 29.888 29.700 -0.080 0.000 0.762 35 E HN 0.251 nan 8.360 nan 0.000 0.460 36 L N -1.033 120.161 121.223 -0.049 0.000 2.575 36 L HA 0.297 4.636 4.340 -0.001 0.000 0.228 36 L C 1.109 178.023 176.870 0.074 0.000 1.075 36 L CA 0.209 55.045 54.840 -0.006 0.000 0.867 36 L CB 0.374 42.391 42.059 -0.070 0.000 1.097 36 L HN 0.228 nan 8.230 nan 0.000 0.485 37 G N 1.497 110.354 108.800 0.094 0.000 2.428 37 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.202 37 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.202 37 G C 0.427 175.411 174.900 0.139 0.000 1.247 37 G CA 0.065 45.227 45.100 0.104 0.000 1.020 37 G HN 0.360 nan 8.290 nan 0.000 0.529 38 E N -0.437 119.821 120.200 0.098 0.000 2.347 38 E HA 0.198 4.548 4.350 -0.001 0.000 0.196 38 E C 1.139 177.745 176.600 0.009 0.000 1.008 38 E CA 1.243 57.679 56.400 0.060 0.000 0.852 38 E CB 0.670 30.400 29.700 0.050 0.000 0.783 38 E HN 0.926 nan 8.360 nan 0.000 0.505 39 I N 0.268 120.850 120.570 0.021 0.000 2.722 39 I HA 0.394 4.564 4.170 -0.001 0.000 0.292 39 I C -1.816 174.334 176.117 0.056 0.000 1.267 39 I CA -1.257 59.979 61.300 -0.107 0.000 1.036 39 I CB 1.486 39.278 38.000 -0.347 0.000 1.281 39 I HN 0.063 nan 8.210 nan 0.000 0.423 40 F N 5.133 125.071 119.950 -0.019 0.000 2.613 40 F HA 0.582 5.109 4.527 -0.001 0.000 0.310 40 F C -1.267 174.588 175.800 0.091 0.000 1.085 40 F CA -0.994 57.023 58.000 0.028 0.000 0.945 40 F CB 1.158 40.193 39.000 0.058 0.000 1.298 40 F HN 0.336 nan 8.300 nan 0.000 0.455 41 K N 2.126 122.694 120.400 0.279 0.000 2.174 41 K HA 0.472 4.791 4.320 -0.001 0.000 0.275 41 K C -2.103 174.735 176.600 0.398 0.000 1.015 41 K CA -0.430 55.992 56.287 0.226 0.000 0.933 41 K CB 0.944 33.526 32.500 0.136 0.000 1.025 41 K HN 0.767 nan 8.250 nan 0.000 0.463 42 F N 3.448 123.535 119.950 0.228 0.000 2.539 42 F HA 0.297 4.823 4.527 -0.001 0.000 0.328 42 F C -0.984 174.916 175.800 0.166 0.000 1.148 42 F CA -0.482 57.677 58.000 0.266 0.000 0.940 42 F CB 1.468 40.712 39.000 0.407 0.000 1.194 42 F HN 0.553 nan 8.300 nan 0.000 0.438 43 E N 4.275 124.411 120.200 -0.106 0.000 2.195 43 E HA 0.796 5.145 4.350 -0.001 0.000 0.271 43 E C -1.110 175.462 176.600 -0.047 0.000 0.923 43 E CA -1.105 55.294 56.400 -0.002 0.000 0.790 43 E CB 2.094 31.783 29.700 -0.018 0.000 1.155 43 E HN 0.651 nan 8.360 nan 0.000 0.402 44 A N 3.079 125.944 122.820 0.075 0.000 2.485 44 A HA 0.669 4.989 4.320 -0.001 0.000 0.292 44 A C -2.656 174.963 177.584 0.058 0.000 1.147 44 A CA -1.868 50.213 52.037 0.074 0.000 0.750 44 A CB 0.974 20.068 19.000 0.158 0.000 1.331 44 A HN 0.354 nan 8.150 nan 0.000 0.419 45 P HA 0.253 nan 4.420 nan 0.000 0.260 45 P C 0.921 178.249 177.300 0.046 0.000 1.185 45 P CA 2.310 65.436 63.100 0.042 0.000 0.763 45 P CB 0.349 32.072 31.700 0.039 0.000 0.776 46 G N 2.678 111.502 108.800 0.039 0.000 2.179 46 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.260 46 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.260 46 G C 0.026 174.950 174.900 0.040 0.000 0.977 46 G CA 0.248 45.369 45.100 0.035 0.000 0.641 46 G HN 0.805 nan 8.290 nan 0.000 0.533 47 R N -2.071 118.462 120.500 0.055 0.000 2.680 47 R HA 0.831 5.170 4.340 -0.001 0.000 0.269 47 R C -1.683 174.671 176.300 0.091 0.000 1.026 47 R CA -0.644 55.496 56.100 0.066 0.000 0.889 47 R CB 2.094 32.436 30.300 0.070 0.000 1.241 47 R HN 0.923 nan 8.270 nan 0.000 0.463 48 V N 0.492 120.459 119.914 0.088 0.000 2.971 48 V HA 0.758 4.877 4.120 -0.001 0.000 0.309 48 V C -1.497 174.651 176.094 0.090 0.000 1.130 48 V CA -0.128 62.239 62.300 0.110 0.000 0.964 48 V CB 2.484 34.355 31.823 0.080 0.000 1.029 48 V HN 1.002 nan 8.190 nan 0.000 0.427 49 T N 5.010 119.635 114.554 0.118 0.000 2.864 49 T HA 0.717 5.066 4.350 -0.001 0.000 0.299 49 T C -1.314 173.369 174.700 -0.028 0.000 1.166 49 T CA -0.668 61.425 62.100 -0.011 0.000 1.007 49 T CB 1.691 70.478 68.868 -0.134 0.000 1.219 49 T HN 0.796 nan 8.240 nan 0.000 0.506 50 R N 1.568 121.951 120.500 -0.194 0.000 2.439 50 R HA 0.484 4.823 4.340 -0.001 0.000 0.310 50 R C -1.497 174.533 176.300 -0.450 0.000 0.955 50 R CA -0.557 55.408 56.100 -0.225 0.000 0.853 50 R CB 1.133 31.313 30.300 -0.201 0.000 1.171 50 R HN 0.503 nan 8.270 nan 0.000 0.449 51 Y N 3.223 123.144 120.300 -0.633 0.000 2.336 51 Y HA 0.297 4.847 4.550 -0.001 0.000 0.335 51 Y C 0.134 175.658 175.900 -0.626 0.000 1.046 51 Y CA -0.233 57.410 58.100 -0.762 0.000 1.198 51 Y CB 0.863 38.519 38.460 -1.340 0.000 1.182 51 Y HN 0.277 nan 8.280 nan 0.000 0.502 52 L N 2.578 123.592 121.223 -0.348 0.000 2.317 52 L HA 0.426 4.765 4.340 -0.001 0.000 0.281 52 L C 0.453 177.223 176.870 -0.168 0.000 1.024 52 L CA -0.277 54.409 54.840 -0.257 0.000 0.810 52 L CB 1.784 43.665 42.059 -0.297 0.000 1.240 52 L HN 0.626 nan 8.230 nan 0.000 0.427 53 S N -0.586 115.063 115.700 -0.085 0.000 2.728 53 S HA 0.077 4.546 4.470 -0.001 0.000 0.257 53 S C 0.257 174.860 174.600 0.005 0.000 1.060 53 S CA -0.349 57.836 58.200 -0.025 0.000 1.126 53 S CB 0.763 63.988 63.200 0.043 0.000 1.099 53 S HN 0.754 nan 8.310 nan 0.000 0.617 54 S N 1.012 116.711 115.700 -0.000 0.000 2.549 54 S HA 0.423 4.892 4.470 -0.001 0.000 0.297 54 S C 0.683 175.304 174.600 0.034 0.000 1.115 54 S CA -0.567 57.653 58.200 0.034 0.000 1.059 54 S CB 1.575 64.796 63.200 0.036 0.000 1.046 54 S HN 0.095 nan 8.310 nan 0.000 0.506 55 Q N 1.594 121.435 119.800 0.067 0.000 2.170 55 Q HA -0.189 4.151 4.340 -0.001 0.000 0.203 55 Q C 2.054 178.084 176.000 0.050 0.000 0.976 55 Q CA 1.508 57.356 55.803 0.075 0.000 0.858 55 Q CB -0.253 28.528 28.738 0.073 0.000 0.907 55 Q HN 0.907 nan 8.270 nan 0.000 0.433 56 R N -0.130 120.392 120.500 0.037 0.000 2.081 56 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 56 R C 2.270 178.587 176.300 0.029 0.000 1.131 56 R CA 1.244 57.366 56.100 0.036 0.000 0.960 56 R CB -0.155 30.168 30.300 0.038 0.000 0.856 56 R HN 0.320 nan 8.270 nan 0.000 0.436 57 L N 0.052 121.280 121.223 0.009 0.000 2.249 57 L HA 0.033 4.372 4.340 -0.001 0.000 0.207 57 L C 2.336 179.153 176.870 -0.088 0.000 1.090 57 L CA 0.437 55.261 54.840 -0.027 0.000 0.802 57 L CB -0.092 41.939 42.059 -0.048 0.000 0.947 57 L HN 0.193 nan 8.230 nan 0.000 0.453 58 I N 0.701 121.223 120.570 -0.080 0.000 2.394 58 I HA -0.276 3.893 4.170 -0.001 0.000 0.251 58 I C 2.597 178.652 176.117 -0.104 0.000 1.136 58 I CA 1.115 62.342 61.300 -0.122 0.000 1.425 58 I CB -0.200 37.748 38.000 -0.086 0.000 1.079 58 I HN 0.318 nan 8.210 nan 0.000 0.425 59 K N 1.180 121.576 120.400 -0.007 0.000 2.103 59 K HA -0.199 4.121 4.320 -0.001 0.000 0.207 59 K C 1.614 178.190 176.600 -0.041 0.000 1.048 59 K CA 1.570 57.881 56.287 0.041 0.000 0.930 59 K CB -0.313 32.292 32.500 0.175 0.000 0.716 59 K HN 0.367 nan 8.250 nan 0.000 0.444 60 E N 0.774 120.959 120.200 -0.026 0.000 2.076 60 E HA -0.067 4.283 4.350 -0.001 0.000 0.190 60 E C 2.187 178.758 176.600 -0.048 0.000 0.979 60 E CA 0.769 57.181 56.400 0.021 0.000 0.807 60 E CB -0.106 29.630 29.700 0.061 0.000 0.761 60 E HN 0.506 nan 8.360 nan 0.000 0.454 61 A N 0.655 123.282 122.820 -0.321 0.000 2.024 61 A HA -0.191 4.128 4.320 -0.001 0.000 0.220 61 A C 2.147 179.554 177.584 -0.295 0.000 1.164 61 A CA 0.998 52.630 52.037 -0.675 0.000 0.643 61 A CB -0.622 18.005 19.000 -0.622 0.000 0.806 61 A HN 0.338 nan 8.150 nan 0.000 0.451 62 C N 0.407 119.566 119.300 -0.236 0.000 2.626 62 C HA 0.107 4.566 4.460 -0.001 0.000 0.266 62 C C 0.777 175.684 174.990 -0.139 0.000 1.317 62 C CA -0.460 58.399 59.018 -0.265 0.000 1.716 62 C CB -1.462 25.833 27.740 -0.741 0.000 1.819 62 C HN 0.551 nan 8.230 nan 0.000 0.578 63 D N 1.375 121.792 120.400 0.028 0.000 2.344 63 D HA 0.025 4.664 4.640 -0.001 0.000 0.253 63 D C 0.972 177.326 176.300 0.090 0.000 1.255 63 D CA 0.292 54.345 54.000 0.089 0.000 0.894 63 D CB 0.424 41.306 40.800 0.136 0.000 1.067 63 D HN 0.456 nan 8.370 nan 0.000 0.492 64 E N 1.315 121.534 120.200 0.032 0.000 2.409 64 E HA -0.125 4.224 4.350 -0.001 0.000 0.198 64 E C 1.689 178.259 176.600 -0.049 0.000 1.024 64 E CA 0.546 56.939 56.400 -0.012 0.000 0.861 64 E CB 0.194 29.884 29.700 -0.017 0.000 0.788 64 E HN 0.526 nan 8.360 nan 0.000 0.521 65 S N 0.307 115.981 115.700 -0.042 0.000 2.489 65 S HA -0.004 4.465 4.470 -0.001 0.000 0.228 65 S C 1.758 176.263 174.600 -0.159 0.000 0.995 65 S CA 0.286 58.441 58.200 -0.075 0.000 0.934 65 S CB 0.154 63.327 63.200 -0.045 0.000 0.771 65 S HN 0.164 nan 8.310 nan 0.000 0.522 66 R N -0.927 119.434 120.500 -0.231 0.000 2.287 66 R HA 0.398 4.737 4.340 -0.001 0.000 0.197 66 R C -0.841 174.885 176.300 -0.957 0.000 0.900 66 R CA 0.265 56.024 56.100 -0.568 0.000 1.052 66 R CB 0.435 30.342 30.300 -0.655 0.000 1.117 66 R HN 0.408 nan 8.270 nan 0.000 0.568 67 F N -0.004 119.837 119.950 -0.183 0.000 2.578 67 F HA 0.347 4.871 4.527 -0.006 0.000 0.311 67 F C -0.338 175.247 175.800 -0.359 0.000 1.094 67 F CA -1.313 56.515 58.000 -0.288 0.000 0.923 67 F CB 1.918 40.794 39.000 -0.207 0.000 1.230 67 F HN -0.245 nan 8.300 nan 0.000 0.450 68 D N 0.824 120.955 120.400 -0.447 0.000 2.493 68 D HA 0.273 4.912 4.640 -0.001 0.000 0.239 68 D C -1.169 174.974 176.300 -0.261 0.000 1.049 68 D CA -0.868 52.893 54.000 -0.399 0.000 1.008 68 D CB 1.882 42.399 40.800 -0.470 0.000 1.398 68 D HN 0.489 nan 8.370 nan 0.000 0.513 69 K N 1.415 121.740 120.400 -0.126 0.000 2.451 69 K HA 0.126 4.445 4.320 -0.001 0.000 0.280 69 K C -0.495 176.182 176.600 0.128 0.000 1.020 69 K CA -0.178 56.064 56.287 -0.075 0.000 1.008 69 K CB 0.254 32.600 32.500 -0.256 0.000 0.917 69 K HN 0.345 nan 8.250 nan 0.000 0.478 70 N N 3.847 122.621 118.700 0.123 0.000 2.456 70 N HA 0.236 4.975 4.740 -0.001 0.000 0.296 70 N C -1.256 174.086 175.510 -0.279 0.000 1.102 70 N CA -0.635 52.495 53.050 0.132 0.000 0.924 70 N CB 0.813 39.442 38.487 0.237 0.000 1.186 70 N HN 0.504 nan 8.380 nan 0.000 0.492 71 L N 2.627 123.457 121.223 -0.655 0.000 2.268 71 L HA 0.291 4.630 4.340 -0.001 0.000 0.289 71 L C 0.719 177.423 176.870 -0.276 0.000 1.064 71 L CA -0.699 53.775 54.840 -0.610 0.000 0.824 71 L CB 0.467 41.919 42.059 -1.010 0.000 1.202 71 L HN 0.681 nan 8.230 nan 0.000 0.433 72 S N 1.637 117.224 115.700 -0.188 0.000 2.587 72 S HA -0.070 4.399 4.470 -0.001 0.000 0.260 72 S C 0.886 175.382 174.600 -0.173 0.000 1.353 72 S CA -0.293 57.829 58.200 -0.130 0.000 0.995 72 S CB 1.131 64.275 63.200 -0.092 0.000 0.912 72 S HN 0.654 nan 8.310 nan 0.000 0.568 73 Q N 1.360 121.047 119.800 -0.187 0.000 2.181 73 Q HA -0.039 4.300 4.340 -0.001 0.000 0.205 73 Q C 2.141 177.843 176.000 -0.496 0.000 0.980 73 Q CA 2.153 57.730 55.803 -0.377 0.000 0.862 73 Q CB -1.124 27.405 28.738 -0.348 0.000 0.905 73 Q HN 0.905 nan 8.270 nan 0.000 0.429 74 A N 0.094 122.801 122.820 -0.188 0.000 1.902 74 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 74 A C 2.075 179.643 177.584 -0.027 0.000 1.181 74 A CA 1.465 53.497 52.037 -0.008 0.000 0.623 74 A CB -0.744 18.288 19.000 0.052 0.000 0.818 74 A HN 0.457 nan 8.150 nan 0.000 0.443 75 L N -1.008 120.167 121.223 -0.080 0.000 2.141 75 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 75 L C 2.517 179.296 176.870 -0.151 0.000 1.094 75 L CA 1.414 56.204 54.840 -0.084 0.000 0.763 75 L CB -0.439 41.563 42.059 -0.095 0.000 0.908 75 L HN 0.399 nan 8.230 nan 0.000 0.437 76 K N -0.412 119.858 120.400 -0.217 0.000 2.057 76 K HA -0.146 4.174 4.320 -0.001 0.000 0.207 76 K C 2.045 178.574 176.600 -0.117 0.000 1.049 76 K CA 1.292 57.453 56.287 -0.211 0.000 0.931 76 K CB -0.136 32.200 32.500 -0.273 0.000 0.714 76 K HN 0.059 nan 8.250 nan 0.000 0.440 77 F N 0.669 120.592 119.950 -0.045 0.000 2.102 77 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 77 F C 2.288 178.076 175.800 -0.021 0.000 1.105 77 F CA 0.674 58.665 58.000 -0.015 0.000 1.239 77 F CB -0.972 38.014 39.000 -0.023 0.000 0.991 77 F HN -0.244 nan 8.300 nan 0.000 0.474 78 V N -0.026 119.914 119.914 0.044 0.000 2.490 78 V HA -0.255 3.864 4.120 -0.001 0.000 0.250 78 V C 2.508 178.202 176.094 -0.666 0.000 1.061 78 V CA 1.563 63.610 62.300 -0.422 0.000 1.064 78 V CB -0.674 30.963 31.823 -0.310 0.000 0.670 78 V HN 0.239 nan 8.190 nan 0.000 0.461 79 R N 0.107 120.417 120.500 -0.317 0.000 2.211 79 R HA -0.202 4.138 4.340 -0.001 0.000 0.240 79 R C 1.773 177.927 176.300 -0.243 0.000 1.144 79 R CA 1.538 57.464 56.100 -0.289 0.000 0.992 79 R CB -0.273 29.918 30.300 -0.181 0.000 0.869 79 R HN 0.520 nan 8.270 nan 0.000 0.462 80 D N -0.517 119.827 120.400 -0.093 0.000 2.263 80 D HA -0.170 4.469 4.640 -0.001 0.000 0.208 80 D C 1.124 177.473 176.300 0.082 0.000 0.971 80 D CA 1.223 55.266 54.000 0.072 0.000 0.867 80 D CB 0.041 41.046 40.800 0.341 0.000 0.929 80 D HN 0.492 nan 8.370 nan 0.000 0.492 81 F N -2.603 117.326 119.950 -0.034 0.000 2.834 81 F HA 0.554 5.080 4.527 -0.001 0.000 0.332 81 F C 1.676 177.485 175.800 0.015 0.000 1.056 81 F CA -0.343 57.636 58.000 -0.034 0.000 1.178 81 F CB -0.112 38.809 39.000 -0.131 0.000 1.037 81 F HN -0.117 nan 8.300 nan 0.000 0.580 82 A N 1.008 123.600 122.820 -0.379 0.000 2.238 82 A HA 0.580 4.900 4.320 -0.001 0.000 0.210 82 A C 1.873 179.164 177.584 -0.488 0.000 1.179 82 A CA 0.603 52.495 52.037 -0.242 0.000 0.827 82 A CB -1.264 17.562 19.000 -0.289 0.000 0.856 82 A HN 0.799 nan 8.150 nan 0.000 0.488 83 G N 1.303 109.614 108.800 -0.814 0.000 2.614 83 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.303 83 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.303 83 G C 0.138 174.658 174.900 -0.633 0.000 1.270 83 G CA 0.592 44.921 45.100 -1.285 0.000 0.988 83 G HN 0.937 nan 8.290 nan 0.000 0.551 84 D N 1.327 121.432 120.400 -0.491 0.000 2.722 84 D HA 0.468 5.107 4.640 -0.001 0.000 0.239 84 D C 1.118 177.424 176.300 0.010 0.000 1.249 84 D CA 0.684 54.617 54.000 -0.111 0.000 0.830 84 D CB -0.425 40.388 40.800 0.020 0.000 1.025 84 D HN 0.826 nan 8.370 nan 0.000 0.486 85 G N -0.003 108.782 108.800 -0.025 0.000 2.716 85 G HA2 0.133 4.092 3.960 -0.001 0.000 0.251 85 G HA3 0.133 4.092 3.960 -0.001 0.000 0.251 85 G C 1.055 176.016 174.900 0.101 0.000 1.224 85 G CA -0.637 44.495 45.100 0.053 0.000 0.891 85 G HN 0.292 nan 8.290 nan 0.000 0.561 86 L N -0.579 120.730 121.223 0.144 0.000 2.079 86 L HA -0.095 4.244 4.340 -0.001 0.000 0.210 86 L C 2.496 179.527 176.870 0.269 0.000 1.081 86 L CA 1.087 56.086 54.840 0.265 0.000 0.752 86 L CB -0.303 41.921 42.059 0.274 0.000 0.896 86 L HN 0.575 nan 8.230 nan 0.000 0.433 87 F N 0.527 120.515 119.950 0.063 0.000 2.259 87 F HA -0.150 4.377 4.527 -0.001 0.000 0.298 87 F C 2.276 178.014 175.800 -0.103 0.000 1.088 87 F CA 1.566 59.564 58.000 -0.004 0.000 1.358 87 F CB 0.021 39.017 39.000 -0.008 0.000 1.040 87 F HN 0.057 nan 8.300 nan 0.000 0.505 88 T N -2.151 112.448 114.554 0.075 0.000 3.215 88 T HA 0.278 4.627 4.350 -0.001 0.000 0.271 88 T C 0.270 174.838 174.700 -0.220 0.000 1.012 88 T CA 0.071 62.113 62.100 -0.097 0.000 0.899 88 T CB -0.749 68.061 68.868 -0.096 0.000 1.089 88 T HN 0.130 nan 8.240 nan 0.000 0.552 89 S N -0.033 115.571 115.700 -0.160 0.000 2.593 89 S HA 0.687 5.156 4.470 -0.001 0.000 0.297 89 S C -0.675 173.743 174.600 -0.303 0.000 1.112 89 S CA -1.168 56.959 58.200 -0.122 0.000 1.043 89 S CB 0.795 64.072 63.200 0.129 0.000 1.054 89 S HN 0.488 nan 8.310 nan 0.000 0.516 90 W N 0.989 122.139 121.300 -0.250 0.000 2.184 90 W HA 0.321 4.979 4.660 -0.003 0.000 0.338 90 W C 1.619 177.833 176.519 -0.508 0.000 1.257 90 W CA -0.400 56.664 57.345 -0.469 0.000 1.243 90 W CB 0.264 29.206 29.460 -0.863 0.000 1.122 90 W HN 0.723 nan 8.180 nan 0.000 0.585 91 T N 0.598 114.960 114.554 -0.319 0.000 2.881 91 T HA -0.263 4.086 4.350 -0.001 0.000 0.270 91 T C 1.227 175.910 174.700 -0.029 0.000 1.068 91 T CA 2.017 63.842 62.100 -0.458 0.000 1.131 91 T CB -0.386 68.206 68.868 -0.459 0.000 0.871 91 T HN 0.531 nan 8.240 nan 0.000 0.479 92 H N 0.407 119.561 119.070 0.140 0.000 2.539 92 H HA 0.387 4.942 4.556 -0.002 0.000 0.267 92 H C 0.501 175.925 175.328 0.160 0.000 0.982 92 H CA -0.201 55.926 56.048 0.132 0.000 1.146 92 H CB -0.405 29.392 29.762 0.058 0.000 1.382 92 H HN 0.294 nan 8.280 nan 0.000 0.577 93 E N 1.752 122.037 120.200 0.143 0.000 2.316 93 E HA 0.004 4.353 4.350 -0.001 0.000 0.275 93 E C 0.807 177.545 176.600 0.230 0.000 1.029 93 E CA -0.347 56.178 56.400 0.209 0.000 0.871 93 E CB 1.378 31.192 29.700 0.191 0.000 1.022 93 E HN 0.396 nan 8.360 nan 0.000 0.418 94 K N 3.345 123.853 120.400 0.181 0.000 2.074 94 K HA -0.252 4.067 4.320 -0.001 0.000 0.209 94 K C 1.230 177.913 176.600 0.138 0.000 1.048 94 K CA 1.504 57.881 56.287 0.149 0.000 0.926 94 K CB 0.097 32.663 32.500 0.110 0.000 0.713 94 K HN 0.354 nan 8.250 nan 0.000 0.444 95 N N -0.112 118.671 118.700 0.138 0.000 2.453 95 N HA -0.158 4.581 4.740 -0.001 0.000 0.183 95 N C 1.126 176.695 175.510 0.099 0.000 1.041 95 N CA 0.921 54.036 53.050 0.110 0.000 0.900 95 N CB -0.229 38.329 38.487 0.118 0.000 0.961 95 N HN 0.389 nan 8.380 nan 0.000 0.443 96 W N 2.141 123.480 121.300 0.064 0.000 2.352 96 W HA -0.162 4.495 4.660 -0.004 0.000 0.322 96 W C 2.376 178.951 176.519 0.094 0.000 1.208 96 W CA 1.609 58.987 57.345 0.055 0.000 1.286 96 W CB -0.355 29.108 29.460 0.004 0.000 1.167 96 W HN -0.139 nan 8.180 nan 0.000 0.469 97 K N 0.870 121.211 120.400 -0.097 0.000 2.148 97 K HA -0.117 4.202 4.320 -0.001 0.000 0.204 97 K C 2.023 178.494 176.600 -0.216 0.000 1.050 97 K CA 1.653 57.745 56.287 -0.325 0.000 0.942 97 K CB -0.383 32.176 32.500 0.098 0.000 0.724 97 K HN 0.051 nan 8.250 nan 0.000 0.446 98 K N -0.452 119.895 120.400 -0.089 0.000 2.009 98 K HA -0.109 4.210 4.320 -0.001 0.000 0.210 98 K C 2.029 178.581 176.600 -0.080 0.000 1.049 98 K CA 1.502 57.759 56.287 -0.050 0.000 0.929 98 K CB -0.255 32.246 32.500 0.002 0.000 0.714 98 K HN 0.235 nan 8.250 nan 0.000 0.440 99 A N 0.327 123.083 122.820 -0.107 0.000 1.930 99 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 99 A C 1.882 179.398 177.584 -0.113 0.000 1.175 99 A CA 1.741 53.739 52.037 -0.064 0.000 0.627 99 A CB -0.731 18.256 19.000 -0.021 0.000 0.815 99 A HN 0.460 nan 8.150 nan 0.000 0.443 100 H N 0.693 119.498 119.070 -0.442 0.000 2.290 100 H HA -0.130 4.424 4.556 -0.003 0.000 0.298 100 H C 1.916 177.112 175.328 -0.221 0.000 1.087 100 H CA 2.286 58.060 56.048 -0.456 0.000 1.291 100 H CB -0.099 29.022 29.762 -1.068 0.000 1.369 100 H HN 0.399 nan 8.280 nan 0.000 0.492 101 N N 0.149 118.719 118.700 -0.216 0.000 2.188 101 N HA -0.104 4.635 4.740 -0.001 0.000 0.184 101 N C 2.087 177.523 175.510 -0.123 0.000 1.018 101 N CA 1.390 54.340 53.050 -0.166 0.000 0.858 101 N CB -0.162 38.294 38.487 -0.052 0.000 0.989 101 N HN 0.470 nan 8.380 nan 0.000 0.426 102 I N 0.290 120.817 120.570 -0.073 0.000 2.315 102 I HA -0.159 4.011 4.170 -0.001 0.000 0.248 102 I C 1.694 177.812 176.117 0.003 0.000 1.117 102 I CA 0.839 62.127 61.300 -0.021 0.000 1.404 102 I CB 0.026 38.036 38.000 0.018 0.000 1.071 102 I HN 0.041 nan 8.210 nan 0.000 0.419 103 L N -0.755 120.483 121.223 0.026 0.000 2.416 103 L HA -0.034 4.305 4.340 -0.001 0.000 0.216 103 L C 2.203 179.163 176.870 0.149 0.000 1.098 103 L CA -0.014 54.917 54.840 0.151 0.000 0.840 103 L CB -0.062 42.193 42.059 0.326 0.000 0.981 103 L HN 0.180 nan 8.230 nan 0.000 0.462 104 L N 1.236 122.441 121.223 -0.030 0.000 2.043 104 L HA -0.136 4.203 4.340 -0.001 0.000 0.212 104 L C -0.464 176.425 176.870 0.031 0.000 1.075 104 L CA 2.272 57.090 54.840 -0.036 0.000 0.752 104 L CB -1.315 40.603 42.059 -0.236 0.000 0.891 104 L HN 0.121 nan 8.230 nan 0.000 0.432 105 P HA -0.054 nan 4.420 nan 0.000 0.222 105 P C 1.507 178.760 177.300 -0.080 0.000 1.147 105 P CA 1.096 64.157 63.100 -0.065 0.000 0.790 105 P CB 0.036 31.663 31.700 -0.122 0.000 0.780 106 S N -2.011 113.649 115.700 -0.066 0.000 2.562 106 S HA 0.105 4.574 4.470 -0.001 0.000 0.221 106 S C 0.683 175.203 174.600 -0.135 0.000 0.975 106 S CA 0.562 58.695 58.200 -0.111 0.000 0.918 106 S CB -0.583 62.554 63.200 -0.105 0.000 0.772 106 S HN 0.125 nan 8.310 nan 0.000 0.531 107 F N 1.413 121.410 119.950 0.078 0.000 2.724 107 F HA 0.282 4.808 4.527 -0.001 0.000 0.310 107 F C 1.152 177.000 175.800 0.081 0.000 1.107 107 F CA -0.679 57.380 58.000 0.098 0.000 1.218 107 F CB 0.116 39.116 39.000 -0.000 0.000 1.042 107 F HN 0.012 nan 8.300 nan 0.000 0.540 108 S N -0.676 115.132 115.700 0.180 0.000 2.608 108 S HA 0.066 4.535 4.470 -0.001 0.000 0.261 108 S C 1.353 176.014 174.600 0.102 0.000 1.314 108 S CA -0.392 57.873 58.200 0.108 0.000 0.992 108 S CB 1.120 64.342 63.200 0.037 0.000 0.935 108 S HN 0.239 nan 8.310 nan 0.000 0.564 109 Q N 0.538 120.388 119.800 0.082 0.000 2.096 109 Q HA -0.192 4.148 4.340 -0.001 0.000 0.204 109 Q C 2.202 178.227 176.000 0.042 0.000 0.982 109 Q CA 2.285 58.143 55.803 0.092 0.000 0.850 109 Q CB -0.697 28.101 28.738 0.099 0.000 0.901 109 Q HN 0.889 nan 8.270 nan 0.000 0.422 110 Q N -0.519 119.273 119.800 -0.013 0.000 2.124 110 Q HA -0.064 4.275 4.340 -0.001 0.000 0.202 110 Q C 1.790 177.678 176.000 -0.186 0.000 0.977 110 Q CA 1.990 57.727 55.803 -0.109 0.000 0.850 110 Q CB -0.688 27.997 28.738 -0.088 0.000 0.901 110 Q HN 0.456 nan 8.270 nan 0.000 0.429 111 A N -0.200 122.541 122.820 -0.131 0.000 2.019 111 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 111 A C 1.833 179.253 177.584 -0.273 0.000 1.164 111 A CA 1.516 53.424 52.037 -0.215 0.000 0.644 111 A CB -0.488 18.442 19.000 -0.116 0.000 0.805 111 A HN 0.420 nan 8.150 nan 0.000 0.449 112 M N -0.130 119.412 119.600 -0.096 0.000 2.279 112 M HA -0.117 4.362 4.480 -0.001 0.000 0.264 112 M C 1.725 177.880 176.300 -0.242 0.000 1.062 112 M CA 1.312 56.577 55.300 -0.058 0.000 1.099 112 M CB -1.134 31.404 32.600 -0.103 0.000 1.394 112 M HN 0.422 nan 8.290 nan 0.000 0.426 113 K N -0.125 119.966 120.400 -0.515 0.000 2.103 113 K HA -0.104 4.215 4.320 -0.001 0.000 0.207 113 K C 2.107 178.533 176.600 -0.291 0.000 1.048 113 K CA 1.383 57.287 56.287 -0.639 0.000 0.930 113 K CB -0.489 31.560 32.500 -0.751 0.000 0.716 113 K HN 0.483 nan 8.250 nan 0.000 0.444 114 G N -0.123 108.478 108.800 -0.331 0.000 2.421 114 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.217 114 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.217 114 G C 0.974 175.735 174.900 -0.232 0.000 1.143 114 G CA 0.512 45.426 45.100 -0.310 0.000 0.784 114 G HN 0.225 nan 8.290 nan 0.000 0.541 115 Y N -0.583 119.702 120.300 -0.026 0.000 2.519 115 Y HA 0.120 4.668 4.550 -0.002 0.000 0.287 115 Y C 2.347 178.261 175.900 0.022 0.000 1.128 115 Y CA 0.041 58.139 58.100 -0.004 0.000 1.282 115 Y CB -0.738 37.715 38.460 -0.011 0.000 1.027 115 Y HN 0.386 nan 8.280 nan 0.000 0.551 116 H N 0.471 119.604 119.070 0.106 0.000 2.289 116 H HA -0.267 4.288 4.556 -0.001 0.000 0.294 116 H C 2.282 177.682 175.328 0.121 0.000 1.095 116 H CA 2.169 58.316 56.048 0.165 0.000 1.256 116 H CB -0.141 29.749 29.762 0.214 0.000 1.359 116 H HN 0.254 nan 8.280 nan 0.000 0.487 117 A N 0.217 123.102 122.820 0.107 0.000 1.902 117 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 117 A C 2.302 179.880 177.584 -0.011 0.000 1.181 117 A CA 1.917 53.975 52.037 0.035 0.000 0.623 117 A CB -0.395 18.645 19.000 0.067 0.000 0.818 117 A HN 0.449 nan 8.150 nan 0.000 0.443 118 M N -0.929 118.687 119.600 0.027 0.000 2.349 118 M HA 0.055 4.534 4.480 -0.001 0.000 0.266 118 M C 2.142 178.447 176.300 0.008 0.000 1.076 118 M CA 1.015 56.333 55.300 0.030 0.000 1.126 118 M CB -1.156 31.484 32.600 0.067 0.000 1.392 118 M HN 0.468 nan 8.290 nan 0.000 0.440 119 M N -0.804 118.779 119.600 -0.027 0.000 2.117 119 M HA -0.161 4.318 4.480 -0.001 0.000 0.262 119 M C 2.147 178.380 176.300 -0.112 0.000 1.065 119 M CA 1.212 56.468 55.300 -0.073 0.000 1.114 119 M CB -0.653 31.882 32.600 -0.109 0.000 1.361 119 M HN 0.018 nan 8.290 nan 0.000 0.408 120 V N 0.714 120.517 119.914 -0.185 0.000 2.407 120 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 120 V C 2.214 178.256 176.094 -0.087 0.000 1.055 120 V CA 2.011 64.214 62.300 -0.162 0.000 1.049 120 V CB -0.789 30.925 31.823 -0.181 0.000 0.662 120 V HN 0.526 nan 8.190 nan 0.000 0.455 121 D N 0.436 120.805 120.400 -0.052 0.000 2.106 121 D HA -0.197 4.442 4.640 -0.001 0.000 0.191 121 D C 2.041 178.327 176.300 -0.024 0.000 0.997 121 D CA 1.719 55.705 54.000 -0.024 0.000 0.834 121 D CB 0.009 40.812 40.800 0.005 0.000 0.956 121 D HN 0.329 nan 8.370 nan 0.000 0.448 122 I N 1.274 121.847 120.570 0.004 0.000 2.353 122 I HA -0.131 4.038 4.170 -0.001 0.000 0.248 122 I C 2.733 178.817 176.117 -0.054 0.000 1.119 122 I CA 0.787 62.111 61.300 0.040 0.000 1.417 122 I CB -1.652 36.427 38.000 0.131 0.000 1.078 122 I HN -0.026 nan 8.210 nan 0.000 0.421 123 A N 0.853 123.626 122.820 -0.079 0.000 1.933 123 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 123 A C 2.558 180.023 177.584 -0.200 0.000 1.175 123 A CA 1.583 53.542 52.037 -0.129 0.000 0.628 123 A CB -0.894 18.046 19.000 -0.100 0.000 0.814 123 A HN 0.244 nan 8.150 nan 0.000 0.444 124 V N 0.022 119.833 119.914 -0.172 0.000 2.427 124 V HA -0.296 3.823 4.120 -0.001 0.000 0.248 124 V C 2.604 178.527 176.094 -0.284 0.000 1.051 124 V CA 2.125 64.306 62.300 -0.197 0.000 1.048 124 V CB -0.840 30.903 31.823 -0.133 0.000 0.666 124 V HN 0.642 nan 8.190 nan 0.000 0.456 125 Q N -0.511 119.092 119.800 -0.328 0.000 2.096 125 Q HA -0.234 4.105 4.340 -0.001 0.000 0.204 125 Q C 2.323 177.728 176.000 -0.992 0.000 0.982 125 Q CA 1.917 57.389 55.803 -0.551 0.000 0.850 125 Q CB -0.284 28.170 28.738 -0.473 0.000 0.901 125 Q HN 0.617 nan 8.270 nan 0.000 0.422 126 L N 0.245 120.873 121.223 -0.992 0.000 1.994 126 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 126 L C 2.240 178.619 176.870 -0.819 0.000 1.071 126 L CA 1.141 55.360 54.840 -1.035 0.000 0.745 126 L CB -0.251 41.431 42.059 -0.628 0.000 0.892 126 L HN 0.034 nan 8.230 nan 0.000 0.431 127 V N -0.117 119.499 119.914 -0.497 0.000 2.295 127 V HA -0.292 3.828 4.120 -0.001 0.000 0.246 127 V C 2.645 178.682 176.094 -0.095 0.000 1.049 127 V CA 1.746 63.929 62.300 -0.194 0.000 1.024 127 V CB -0.703 31.001 31.823 -0.197 0.000 0.648 127 V HN 0.545 nan 8.190 nan 0.000 0.447 128 Q N 0.003 119.672 119.800 -0.217 0.000 2.124 128 Q HA -0.245 4.094 4.340 -0.001 0.000 0.202 128 Q C 2.275 178.209 176.000 -0.109 0.000 0.977 128 Q CA 1.795 57.511 55.803 -0.145 0.000 0.850 128 Q CB -0.405 28.227 28.738 -0.176 0.000 0.901 128 Q HN 0.675 nan 8.270 nan 0.000 0.429 129 K N -0.229 120.035 120.400 -0.226 0.000 2.009 129 K HA -0.175 4.144 4.320 -0.001 0.000 0.210 129 K C 1.799 178.482 176.600 0.137 0.000 1.049 129 K CA 1.435 57.665 56.287 -0.095 0.000 0.929 129 K CB -0.083 32.329 32.500 -0.146 0.000 0.714 129 K HN 0.155 nan 8.250 nan 0.000 0.440 130 W N 1.865 123.091 121.300 -0.124 0.000 2.388 130 W HA -0.050 4.609 4.660 -0.002 0.000 0.294 130 W C 1.926 178.439 176.519 -0.011 0.000 1.212 130 W CA 0.369 57.596 57.345 -0.197 0.000 1.271 130 W CB -0.658 28.453 29.460 -0.582 0.000 1.126 130 W HN 0.210 nan 8.180 nan 0.000 0.535 131 E N 0.141 120.582 120.200 0.403 0.000 2.204 131 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 131 E C 1.803 178.486 176.600 0.139 0.000 0.990 131 E CA 1.076 57.657 56.400 0.303 0.000 0.821 131 E CB -0.313 29.484 29.700 0.161 0.000 0.750 131 E HN 0.384 nan 8.360 nan 0.000 0.477 132 R N 0.027 120.583 120.500 0.093 0.000 2.317 132 R HA 0.203 4.543 4.340 -0.001 0.000 0.208 132 R C 0.656 176.970 176.300 0.023 0.000 0.914 132 R CA -0.190 55.934 56.100 0.039 0.000 1.060 132 R CB 0.232 30.539 30.300 0.011 0.000 1.015 132 R HN 0.032 nan 8.270 nan 0.000 0.498 133 L N 1.774 123.011 121.223 0.024 0.000 2.439 133 L HA 0.060 4.399 4.340 -0.001 0.000 0.269 133 L C 0.433 177.285 176.870 -0.030 0.000 1.179 133 L CA -0.138 54.687 54.840 -0.025 0.000 0.828 133 L CB 0.254 42.264 42.059 -0.082 0.000 1.106 133 L HN 0.142 nan 8.230 nan 0.000 0.467 134 N N 1.002 119.676 118.700 -0.042 0.000 2.445 134 N HA 0.149 4.888 4.740 -0.001 0.000 0.264 134 N C 0.768 176.247 175.510 -0.051 0.000 1.227 134 N CA 0.116 53.144 53.050 -0.036 0.000 0.963 134 N CB 1.329 39.797 38.487 -0.032 0.000 1.188 134 N HN 0.724 nan 8.380 nan 0.000 0.491 135 A N 0.742 123.538 122.820 -0.040 0.000 1.940 135 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 135 A C 1.271 178.818 177.584 -0.062 0.000 1.176 135 A CA 1.856 53.865 52.037 -0.048 0.000 0.631 135 A CB -0.394 18.587 19.000 -0.033 0.000 0.814 135 A HN 0.813 nan 8.150 nan 0.000 0.446 136 D N -0.349 120.021 120.400 -0.050 0.000 2.319 136 D HA 0.059 4.698 4.640 -0.001 0.000 0.230 136 D C 0.283 176.554 176.300 -0.047 0.000 1.094 136 D CA 0.021 53.995 54.000 -0.043 0.000 0.856 136 D CB -0.181 40.606 40.800 -0.022 0.000 0.915 136 D HN 0.580 nan 8.370 nan 0.000 0.517 137 E N 0.184 120.334 120.200 -0.084 0.000 2.267 137 E HA 0.295 4.644 4.350 -0.001 0.000 0.258 137 E C 0.301 176.810 176.600 -0.151 0.000 1.074 137 E CA -0.710 55.618 56.400 -0.119 0.000 0.915 137 E CB 1.057 30.665 29.700 -0.153 0.000 1.186 137 E HN 0.374 nan 8.360 nan 0.000 0.439 138 H N -1.193 117.743 119.070 -0.223 0.000 2.931 138 H HA 0.526 5.081 4.556 -0.002 0.000 0.331 138 H C -1.022 174.132 175.328 -0.290 0.000 1.273 138 H CA -1.003 54.855 56.048 -0.317 0.000 1.171 138 H CB 0.591 30.170 29.762 -0.305 0.000 1.898 138 H HN 0.306 nan 8.280 nan 0.000 0.562 139 I N 1.114 121.528 120.570 -0.259 0.000 2.377 139 I HA 0.141 4.310 4.170 -0.001 0.000 0.293 139 I C -0.153 175.870 176.117 -0.156 0.000 0.987 139 I CA -0.459 60.627 61.300 -0.357 0.000 1.185 139 I CB 1.768 39.311 38.000 -0.762 0.000 1.341 139 I HN 0.443 nan 8.210 nan 0.000 0.455 140 E N 5.195 125.330 120.200 -0.108 0.000 2.001 140 E HA 0.152 4.501 4.350 -0.001 0.000 0.279 140 E C 0.568 177.107 176.600 -0.101 0.000 1.045 140 E CA -0.291 56.061 56.400 -0.080 0.000 0.833 140 E CB 1.592 31.274 29.700 -0.031 0.000 1.077 140 E HN 0.448 nan 8.360 nan 0.000 0.397 141 V N 5.245 125.019 119.914 -0.233 0.000 2.244 141 V HA -0.165 3.954 4.120 -0.001 0.000 0.244 141 V C -1.001 175.073 176.094 -0.033 0.000 1.042 141 V CA 1.611 63.808 62.300 -0.172 0.000 1.006 141 V CB -1.023 30.520 31.823 -0.467 0.000 0.641 141 V HN 0.552 nan 8.190 nan 0.000 0.446 142 P HA -0.126 nan 4.420 nan 0.000 0.216 142 P C 1.419 178.685 177.300 -0.057 0.000 1.150 142 P CA 1.267 64.330 63.100 -0.063 0.000 0.837 142 P CB 0.029 31.666 31.700 -0.105 0.000 0.786 143 E N -0.512 119.659 120.200 -0.048 0.000 2.077 143 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 143 E C 1.761 178.340 176.600 -0.035 0.000 0.989 143 E CA 1.236 57.607 56.400 -0.047 0.000 0.800 143 E CB -0.884 28.797 29.700 -0.031 0.000 0.746 143 E HN 0.236 nan 8.360 nan 0.000 0.452 144 D N -0.642 119.787 120.400 0.049 0.000 2.183 144 D HA -0.075 4.564 4.640 -0.001 0.000 0.203 144 D C 1.670 178.024 176.300 0.091 0.000 0.969 144 D CA 0.736 54.813 54.000 0.128 0.000 0.842 144 D CB 0.001 41.041 40.800 0.401 0.000 0.957 144 D HN 0.122 nan 8.370 nan 0.000 0.484 145 M N 0.189 119.838 119.600 0.080 0.000 2.229 145 M HA -0.057 4.422 4.480 -0.001 0.000 0.264 145 M C 1.982 178.278 176.300 -0.006 0.000 1.063 145 M CA 1.013 56.347 55.300 0.056 0.000 1.114 145 M CB -1.141 31.496 32.600 0.062 0.000 1.387 145 M HN -0.086 nan 8.290 nan 0.000 0.420 146 T N 0.033 114.542 114.554 -0.074 0.000 2.904 146 T HA -0.030 4.319 4.350 -0.001 0.000 0.267 146 T C 1.986 176.607 174.700 -0.133 0.000 1.059 146 T CA 0.801 62.814 62.100 -0.145 0.000 1.137 146 T CB -0.061 68.648 68.868 -0.264 0.000 0.879 146 T HN 0.361 nan 8.240 nan 0.000 0.467 147 R N 0.451 120.828 120.500 -0.204 0.000 2.083 147 R HA -0.063 4.276 4.340 -0.001 0.000 0.237 147 R C 2.419 178.568 176.300 -0.251 0.000 1.137 147 R CA 1.293 57.145 56.100 -0.413 0.000 0.951 147 R CB -0.615 29.061 30.300 -1.039 0.000 0.851 147 R HN 0.300 nan 8.270 nan 0.000 0.434 148 L N 0.643 121.843 121.223 -0.039 0.000 2.005 148 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 148 L C 2.541 179.481 176.870 0.118 0.000 1.072 148 L CA 2.251 57.189 54.840 0.163 0.000 0.744 148 L CB -0.571 41.589 42.059 0.169 0.000 0.895 148 L HN 0.287 nan 8.230 nan 0.000 0.433 149 T N -2.228 112.376 114.554 0.083 0.000 2.857 149 T HA -0.193 4.156 4.350 -0.001 0.000 0.266 149 T C 1.885 176.671 174.700 0.143 0.000 1.048 149 T CA 1.270 63.445 62.100 0.125 0.000 1.139 149 T CB -0.754 68.183 68.868 0.115 0.000 0.874 149 T HN 0.304 nan 8.240 nan 0.000 0.455 150 L N 1.828 123.102 121.223 0.085 0.000 2.017 150 L HA 0.018 4.357 4.340 -0.001 0.000 0.208 150 L C 1.850 178.806 176.870 0.142 0.000 1.073 150 L CA 2.046 56.924 54.840 0.064 0.000 0.745 150 L CB -0.858 41.176 42.059 -0.042 0.000 0.894 150 L HN 0.070 nan 8.230 nan 0.000 0.432 151 D N -1.144 119.357 120.400 0.169 0.000 2.178 151 D HA -0.141 4.498 4.640 -0.001 0.000 0.201 151 D C 2.072 178.533 176.300 0.268 0.000 0.980 151 D CA 1.563 55.737 54.000 0.289 0.000 0.842 151 D CB -0.122 40.827 40.800 0.248 0.000 0.948 151 D HN 0.383 nan 8.370 nan 0.000 0.472 152 T N 0.393 115.083 114.554 0.226 0.000 2.770 152 T HA -0.101 4.248 4.350 -0.001 0.000 0.263 152 T C 1.881 176.747 174.700 0.277 0.000 1.039 152 T CA 0.385 62.619 62.100 0.223 0.000 1.142 152 T CB -0.177 68.810 68.868 0.199 0.000 0.868 152 T HN 0.066 nan 8.240 nan 0.000 0.435 153 I N 1.675 122.412 120.570 0.278 0.000 2.315 153 I HA 0.032 4.202 4.170 -0.001 0.000 0.248 153 I C 2.385 178.569 176.117 0.112 0.000 1.117 153 I CA 1.010 62.383 61.300 0.121 0.000 1.404 153 I CB -0.880 37.178 38.000 0.096 0.000 1.071 153 I HN 0.239 nan 8.210 nan 0.000 0.419 154 G N 0.283 109.305 108.800 0.369 0.000 2.418 154 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.217 154 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.217 154 G C 1.587 176.625 174.900 0.230 0.000 1.158 154 G CA 1.039 46.459 45.100 0.533 0.000 0.771 154 G HN 0.423 nan 8.290 nan 0.000 0.545 155 L N 0.381 121.697 121.223 0.156 0.000 2.049 155 L HA 0.099 4.439 4.340 -0.001 0.000 0.203 155 L C 2.791 179.664 176.870 0.006 0.000 1.074 155 L CA 1.513 56.397 54.840 0.075 0.000 0.749 155 L CB -0.805 41.308 42.059 0.090 0.000 0.907 155 L HN 0.231 nan 8.230 nan 0.000 0.439 156 C N 0.059 119.365 119.300 0.010 0.000 2.440 156 C HA 0.003 4.462 4.460 -0.001 0.000 0.278 156 C C 2.706 177.571 174.990 -0.207 0.000 1.295 156 C CA 0.656 59.685 59.018 0.019 0.000 1.738 156 C CB -1.811 25.990 27.740 0.103 0.000 1.987 156 C HN 0.761 nan 8.230 nan 0.000 0.492 157 G N -0.627 107.812 108.800 -0.602 0.000 2.396 157 G HA2 0.007 3.966 3.960 -0.001 0.000 0.214 157 G HA3 0.007 3.966 3.960 -0.001 0.000 0.214 157 G C 0.863 175.108 174.900 -1.091 0.000 1.166 157 G CA 0.795 45.135 45.100 -1.266 0.000 0.793 157 G HN 0.538 nan 8.290 nan 0.000 0.533 158 F N -1.245 118.736 119.950 0.051 0.000 2.880 158 F HA 0.369 4.895 4.527 -0.002 0.000 0.328 158 F C 0.661 176.484 175.800 0.038 0.000 1.146 158 F CA -1.193 56.827 58.000 0.033 0.000 1.135 158 F CB -0.576 38.434 39.000 0.016 0.000 1.151 158 F HN 0.063 nan 8.300 nan 0.000 0.523 159 N N 1.163 119.920 118.700 0.094 0.000 2.721 159 N HA -0.317 4.423 4.740 -0.001 0.000 0.249 159 N C -0.979 174.583 175.510 0.087 0.000 1.072 159 N CA 0.507 53.597 53.050 0.067 0.000 0.710 159 N CB -1.490 37.022 38.487 0.041 0.000 0.993 159 N HN 0.557 nan 8.380 nan 0.000 0.547 160 Y N 0.321 120.606 120.300 -0.024 0.000 2.341 160 Y HA 0.526 5.075 4.550 -0.002 0.000 0.338 160 Y C 0.044 175.827 175.900 -0.194 0.000 0.965 160 Y CA -0.990 57.018 58.100 -0.153 0.000 1.108 160 Y CB 0.915 39.209 38.460 -0.277 0.000 1.180 160 Y HN 0.014 nan 8.280 nan 0.000 0.458 161 R N 6.139 126.170 120.500 -0.781 0.000 2.198 161 R HA 0.188 4.528 4.340 -0.001 0.000 0.339 161 R C -0.098 175.848 176.300 -0.591 0.000 1.020 161 R CA -0.286 55.541 56.100 -0.456 0.000 0.864 161 R CB 0.426 30.566 30.300 -0.267 0.000 1.105 161 R HN 0.786 nan 8.270 nan 0.000 0.463 162 F N 1.368 121.263 119.950 -0.092 0.000 2.502 162 F HA -0.060 4.466 4.527 -0.002 0.000 0.298 162 F C 0.791 176.676 175.800 0.143 0.000 1.111 162 F CA 0.357 58.397 58.000 0.066 0.000 1.445 162 F CB 0.033 39.080 39.000 0.078 0.000 1.081 162 F HN 0.534 nan 8.300 nan 0.000 0.558 163 N N 0.197 119.053 118.700 0.262 0.000 2.725 163 N HA -0.201 4.538 4.740 -0.001 0.000 0.251 163 N C 1.030 176.759 175.510 0.365 0.000 1.031 163 N CA 0.837 54.084 53.050 0.329 0.000 0.720 163 N CB -1.362 37.212 38.487 0.145 0.000 0.930 163 N HN 0.156 nan 8.380 nan 0.000 0.543 164 S N -0.953 114.881 115.700 0.224 0.000 2.423 164 S HA -0.005 4.465 4.470 -0.001 0.000 0.231 164 S C 1.291 175.817 174.600 -0.123 0.000 1.014 164 S CA 0.589 58.798 58.200 0.015 0.000 0.965 164 S CB -0.078 63.019 63.200 -0.172 0.000 0.785 164 S HN 0.447 nan 8.310 nan 0.000 0.495 165 F N -0.120 119.880 119.950 0.083 0.000 2.802 165 F HA 0.143 4.669 4.527 -0.002 0.000 0.300 165 F C 0.912 176.559 175.800 -0.255 0.000 1.168 165 F CA 0.233 58.168 58.000 -0.109 0.000 1.433 165 F CB -0.407 38.465 39.000 -0.213 0.000 1.115 165 F HN 0.237 nan 8.300 nan 0.000 0.582 166 Y N -0.660 119.732 120.300 0.153 0.000 2.458 166 Y HA 0.296 4.845 4.550 -0.002 0.000 0.256 166 Y C 0.600 176.542 175.900 0.071 0.000 1.159 166 Y CA -0.286 57.877 58.100 0.105 0.000 1.261 166 Y CB 0.162 38.674 38.460 0.087 0.000 1.119 166 Y HN -0.249 nan 8.280 nan 0.000 0.524 167 R N -0.324 120.269 120.500 0.154 0.000 2.750 167 R HA 0.228 4.567 4.340 -0.001 0.000 0.281 167 R C -0.221 176.113 176.300 0.057 0.000 0.972 167 R CA -0.557 55.608 56.100 0.109 0.000 0.912 167 R CB 1.626 31.997 30.300 0.117 0.000 1.187 167 R HN 0.029 nan 8.270 nan 0.000 0.464 168 D N 1.055 121.484 120.400 0.048 0.000 2.197 168 D HA -0.064 4.575 4.640 -0.001 0.000 0.212 168 D C 0.150 176.466 176.300 0.027 0.000 0.963 168 D CA 1.183 55.200 54.000 0.028 0.000 0.864 168 D CB 0.554 41.368 40.800 0.024 0.000 1.009 168 D HN 0.508 nan 8.370 nan 0.000 0.479 169 Q N 1.733 121.555 119.800 0.035 0.000 2.222 169 Q HA 0.484 4.823 4.340 -0.001 0.000 0.252 169 Q C -2.569 173.465 176.000 0.057 0.000 0.926 169 Q CA -1.869 53.956 55.803 0.036 0.000 0.899 169 Q CB 1.146 29.900 28.738 0.027 0.000 1.250 169 Q HN -0.135 nan 8.270 nan 0.000 0.441 170 P HA -0.107 nan 4.420 nan 0.000 0.270 170 P C -0.478 176.916 177.300 0.155 0.000 1.223 170 P CA -0.044 63.119 63.100 0.105 0.000 0.785 170 P CB 0.419 32.170 31.700 0.086 0.000 0.923 171 H N 3.879 123.028 119.070 0.133 0.000 3.115 171 H HA -0.043 4.512 4.556 -0.001 0.000 0.324 171 H C -1.126 174.307 175.328 0.176 0.000 1.007 171 H CA -0.597 55.577 56.048 0.210 0.000 1.385 171 H CB 0.387 30.381 29.762 0.386 0.000 1.351 171 H HN 0.238 nan 8.280 nan 0.000 0.592 172 P HA -0.242 nan 4.420 nan 0.000 0.217 172 P C 1.649 179.102 177.300 0.255 0.000 1.151 172 P CA 1.328 64.509 63.100 0.134 0.000 0.849 172 P CB -0.261 31.458 31.700 0.032 0.000 0.787 173 F N 0.659 120.855 119.950 0.410 0.000 2.126 173 F HA -0.188 4.338 4.527 -0.002 0.000 0.299 173 F C 2.051 177.878 175.800 0.045 0.000 1.096 173 F CA 1.408 59.534 58.000 0.211 0.000 1.255 173 F CB -0.466 38.676 39.000 0.237 0.000 0.997 173 F HN -0.272 nan 8.300 nan 0.000 0.479 174 I N -0.022 120.664 120.570 0.193 0.000 2.353 174 I HA -0.197 3.972 4.170 -0.001 0.000 0.248 174 I C 2.332 178.360 176.117 -0.147 0.000 1.119 174 I CA 1.313 62.573 61.300 -0.066 0.000 1.417 174 I CB -1.836 36.158 38.000 -0.010 0.000 1.078 174 I HN 0.158 nan 8.210 nan 0.000 0.421 175 T N 0.803 115.326 114.554 -0.051 0.000 2.665 175 T HA -0.159 4.190 4.350 -0.001 0.000 0.268 175 T C 2.189 176.797 174.700 -0.154 0.000 1.035 175 T CA 2.026 64.082 62.100 -0.073 0.000 1.151 175 T CB -0.110 68.742 68.868 -0.025 0.000 0.862 175 T HN 0.256 nan 8.240 nan 0.000 0.438 176 S N 0.590 116.158 115.700 -0.219 0.000 2.371 176 S HA 0.071 4.541 4.470 -0.001 0.000 0.224 176 S C 2.015 176.349 174.600 -0.443 0.000 1.029 176 S CA 0.834 58.851 58.200 -0.306 0.000 0.978 176 S CB -0.317 62.690 63.200 -0.321 0.000 0.833 176 S HN 0.415 nan 8.310 nan 0.000 0.466 177 M N 1.142 120.399 119.600 -0.572 0.000 2.117 177 M HA -0.111 4.368 4.480 -0.001 0.000 0.262 177 M C 1.863 177.937 176.300 -0.376 0.000 1.065 177 M CA 1.495 56.446 55.300 -0.583 0.000 1.114 177 M CB -0.260 31.971 32.600 -0.614 0.000 1.361 177 M HN 0.163 nan 8.290 nan 0.000 0.408 178 V N 0.056 119.801 119.914 -0.281 0.000 2.358 178 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 178 V C 2.372 178.400 176.094 -0.109 0.000 1.047 178 V CA 2.004 64.211 62.300 -0.155 0.000 1.035 178 V CB -0.843 30.921 31.823 -0.099 0.000 0.658 178 V HN 0.515 nan 8.190 nan 0.000 0.452 179 R N -0.151 120.272 120.500 -0.129 0.000 2.115 179 R HA -0.069 4.271 4.340 -0.001 0.000 0.230 179 R C 2.247 178.513 176.300 -0.057 0.000 1.111 179 R CA 1.279 57.330 56.100 -0.081 0.000 0.976 179 R CB -0.314 29.941 30.300 -0.075 0.000 0.870 179 R HN 0.514 nan 8.270 nan 0.000 0.445 180 A N 0.684 123.398 122.820 -0.176 0.000 1.898 180 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 180 A C 2.063 179.701 177.584 0.091 0.000 1.181 180 A CA 0.925 52.866 52.037 -0.159 0.000 0.620 180 A CB -0.429 17.979 19.000 -0.987 0.000 0.819 180 A HN 0.295 nan 8.150 nan 0.000 0.442 181 L N -0.462 120.772 121.223 0.017 0.000 2.046 181 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 181 L C 2.131 179.073 176.870 0.119 0.000 1.077 181 L CA 1.432 56.396 54.840 0.206 0.000 0.747 181 L CB -0.577 41.562 42.059 0.133 0.000 0.896 181 L HN 0.290 nan 8.230 nan 0.000 0.432 182 D N -0.312 120.114 120.400 0.042 0.000 2.097 182 D HA -0.224 4.415 4.640 -0.001 0.000 0.195 182 D C 2.061 178.341 176.300 -0.033 0.000 0.989 182 D CA 1.285 55.288 54.000 0.006 0.000 0.827 182 D CB 0.000 40.793 40.800 -0.012 0.000 0.966 182 D HN 0.263 nan 8.370 nan 0.000 0.456 183 E N 0.824 120.995 120.200 -0.048 0.000 2.077 183 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 183 E C 1.850 178.256 176.600 -0.323 0.000 0.989 183 E CA 1.559 57.836 56.400 -0.205 0.000 0.800 183 E CB -0.346 29.206 29.700 -0.248 0.000 0.746 183 E HN 0.148 nan 8.360 nan 0.000 0.452 184 A N 0.708 123.448 122.820 -0.134 0.000 1.902 184 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 184 A C 2.314 179.870 177.584 -0.046 0.000 1.181 184 A CA 2.064 54.051 52.037 -0.084 0.000 0.623 184 A CB -0.592 18.588 19.000 0.300 0.000 0.818 184 A HN 0.403 nan 8.150 nan 0.000 0.443 185 M N -0.686 118.925 119.600 0.018 0.000 2.200 185 M HA -0.098 4.381 4.480 -0.001 0.000 0.265 185 M C 1.647 177.922 176.300 -0.041 0.000 1.066 185 M CA 1.185 56.507 55.300 0.037 0.000 1.127 185 M CB -0.765 31.860 32.600 0.043 0.000 1.379 185 M HN 0.312 nan 8.290 nan 0.000 0.420 186 N N 1.281 119.910 118.700 -0.118 0.000 2.223 186 N HA -0.098 4.641 4.740 -0.001 0.000 0.185 186 N C 1.455 176.816 175.510 -0.249 0.000 1.016 186 N CA 1.127 54.083 53.050 -0.157 0.000 0.863 186 N CB -0.238 38.147 38.487 -0.171 0.000 0.983 186 N HN 0.388 nan 8.380 nan 0.000 0.429 187 K N 0.468 120.611 120.400 -0.428 0.000 2.280 187 K HA -0.001 4.318 4.320 -0.001 0.000 0.202 187 K C 1.769 178.202 176.600 -0.278 0.000 1.047 187 K CA 0.413 56.320 56.287 -0.633 0.000 0.942 187 K CB -0.102 31.529 32.500 -1.448 0.000 0.739 187 K HN 0.195 nan 8.250 nan 0.000 0.457 188 L N 0.624 121.835 121.223 -0.020 0.000 2.261 188 L HA -0.183 4.156 4.340 -0.001 0.000 0.216 188 L C 1.211 178.130 176.870 0.080 0.000 1.114 188 L CA 0.976 55.929 54.840 0.188 0.000 0.777 188 L CB -0.033 42.125 42.059 0.165 0.000 0.910 188 L HN 0.171 nan 8.230 nan 0.000 0.440 189 Q N 0.128 119.924 119.800 -0.006 0.000 2.324 189 Q HA 0.298 4.637 4.340 -0.001 0.000 0.373 189 Q C -0.648 175.329 176.000 -0.038 0.000 0.909 189 Q CA 0.106 55.904 55.803 -0.008 0.000 1.135 189 Q CB 1.027 29.758 28.738 -0.012 0.000 1.313 189 Q HN 0.290 nan 8.270 nan 0.000 0.417 190 R N -0.592 119.871 120.500 -0.063 0.000 2.480 190 R HA 0.551 4.891 4.340 -0.001 0.000 0.306 190 R C 0.770 177.075 176.300 0.009 0.000 0.958 190 R CA -0.094 55.964 56.100 -0.070 0.000 0.861 190 R CB 1.457 31.569 30.300 -0.313 0.000 1.171 190 R HN 0.215 nan 8.270 nan 0.000 0.445 191 A N 3.406 126.267 122.820 0.069 0.000 1.858 191 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 191 A C 0.477 178.111 177.584 0.084 0.000 1.190 191 A CA 1.185 53.265 52.037 0.070 0.000 0.617 191 A CB 0.045 19.087 19.000 0.069 0.000 0.827 191 A HN 0.660 nan 8.150 nan 0.000 0.443 192 N N -0.362 118.424 118.700 0.143 0.000 2.716 192 N HA 0.228 4.967 4.740 -0.001 0.000 0.253 192 N C -2.605 173.054 175.510 0.250 0.000 1.170 192 N CA -1.037 52.102 53.050 0.148 0.000 0.807 192 N CB 1.601 40.158 38.487 0.116 0.000 1.183 192 N HN 0.228 nan 8.380 nan 0.000 0.524 193 P HA 0.033 nan 4.420 nan 0.000 0.237 193 P C 0.116 177.478 177.300 0.104 0.000 1.178 193 P CA 0.806 63.871 63.100 -0.058 0.000 0.766 193 P CB 0.621 32.206 31.700 -0.192 0.000 0.876 194 D N -0.488 119.991 120.400 0.131 0.000 2.339 194 D HA -0.005 4.634 4.640 -0.001 0.000 0.217 194 D C 0.351 176.726 176.300 0.125 0.000 1.050 194 D CA 0.288 54.355 54.000 0.111 0.000 0.856 194 D CB -0.566 40.276 40.800 0.070 0.000 0.922 194 D HN 0.153 nan 8.370 nan 0.000 0.518 195 D N 0.911 121.413 120.400 0.170 0.000 2.487 195 D HA -0.031 4.608 4.640 -0.001 0.000 0.243 195 D C -1.549 174.755 176.300 0.006 0.000 1.154 195 D CA -1.329 52.704 54.000 0.055 0.000 0.876 195 D CB 1.342 42.130 40.800 -0.019 0.000 1.161 195 D HN -0.112 nan 8.370 nan 0.000 0.478 196 P HA -0.208 nan 4.420 nan 0.000 0.220 196 P C 0.706 177.962 177.300 -0.072 0.000 1.142 196 P CA 1.580 64.665 63.100 -0.026 0.000 0.801 196 P CB 0.052 31.735 31.700 -0.028 0.000 0.764 197 A N -2.478 120.226 122.820 -0.194 0.000 2.168 197 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 197 A C 1.090 178.496 177.584 -0.296 0.000 1.152 197 A CA 1.048 52.898 52.037 -0.310 0.000 0.716 197 A CB -1.154 17.539 19.000 -0.511 0.000 0.794 197 A HN 0.191 nan 8.150 nan 0.000 0.465 198 Y N -0.729 119.554 120.300 -0.029 0.000 2.507 198 Y HA 0.140 4.689 4.550 -0.001 0.000 0.254 198 Y C 1.188 177.068 175.900 -0.033 0.000 1.171 198 Y CA -0.961 57.115 58.100 -0.040 0.000 1.238 198 Y CB -0.019 38.406 38.460 -0.058 0.000 1.148 198 Y HN 0.211 nan 8.280 nan 0.000 0.525 199 D N 0.662 121.125 120.400 0.105 0.000 2.190 199 D HA -0.201 4.438 4.640 -0.001 0.000 0.200 199 D C 1.990 178.326 176.300 0.060 0.000 0.992 199 D CA 1.342 55.383 54.000 0.068 0.000 0.854 199 D CB 0.225 41.047 40.800 0.037 0.000 0.936 199 D HN 0.360 nan 8.370 nan 0.000 0.462 200 E N 0.021 120.255 120.200 0.057 0.000 2.340 200 E HA -0.025 4.325 4.350 -0.001 0.000 0.194 200 E C 1.460 178.090 176.600 0.050 0.000 0.996 200 E CA 0.006 56.433 56.400 0.045 0.000 0.869 200 E CB 0.212 29.930 29.700 0.030 0.000 0.835 200 E HN 0.267 nan 8.360 nan 0.000 0.493 201 N N 1.229 119.966 118.700 0.061 0.000 2.084 201 N HA -0.141 4.598 4.740 -0.001 0.000 0.190 201 N C 1.707 177.237 175.510 0.034 0.000 1.030 201 N CA 0.985 54.051 53.050 0.027 0.000 0.849 201 N CB -0.093 38.390 38.487 -0.007 0.000 1.012 201 N HN 0.163 nan 8.380 nan 0.000 0.423 202 K N 1.064 121.490 120.400 0.044 0.000 2.032 202 K HA -0.043 4.276 4.320 -0.001 0.000 0.209 202 K C 2.231 178.906 176.600 0.124 0.000 1.048 202 K CA 1.053 57.392 56.287 0.087 0.000 0.927 202 K CB -0.058 32.484 32.500 0.069 0.000 0.712 202 K HN 0.155 nan 8.250 nan 0.000 0.441 203 R N 0.470 121.018 120.500 0.080 0.000 2.096 203 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 203 R C 2.448 178.783 176.300 0.057 0.000 1.127 203 R CA 1.427 57.564 56.100 0.061 0.000 0.968 203 R CB -0.164 30.160 30.300 0.040 0.000 0.861 203 R HN 0.164 nan 8.270 nan 0.000 0.440 204 Q N 0.349 120.187 119.800 0.064 0.000 2.079 204 Q HA -0.151 4.188 4.340 -0.001 0.000 0.200 204 Q C 1.668 177.716 176.000 0.080 0.000 0.974 204 Q CA 1.463 57.296 55.803 0.050 0.000 0.840 204 Q CB -0.328 28.435 28.738 0.041 0.000 0.898 204 Q HN 0.220 nan 8.270 nan 0.000 0.430 205 F N 0.578 120.492 119.950 -0.060 0.000 2.102 205 F HA -0.198 4.328 4.527 -0.002 0.000 0.298 205 F C 2.017 177.780 175.800 -0.061 0.000 1.105 205 F CA 1.604 59.559 58.000 -0.075 0.000 1.239 205 F CB -0.258 38.712 39.000 -0.052 0.000 0.991 205 F HN 0.153 nan 8.300 nan 0.000 0.474 206 Q N 0.289 120.111 119.800 0.038 0.000 2.124 206 Q HA -0.235 4.104 4.340 -0.001 0.000 0.202 206 Q C 2.264 178.206 176.000 -0.097 0.000 0.977 206 Q CA 1.808 57.577 55.803 -0.057 0.000 0.850 206 Q CB -0.724 28.026 28.738 0.019 0.000 0.901 206 Q HN 0.676 nan 8.270 nan 0.000 0.429 207 E N 0.425 120.586 120.200 -0.065 0.000 2.106 207 E HA -0.183 4.167 4.350 -0.001 0.000 0.192 207 E C 0.977 177.505 176.600 -0.121 0.000 0.984 207 E CA 1.096 57.454 56.400 -0.070 0.000 0.806 207 E CB 0.159 29.835 29.700 -0.041 0.000 0.750 207 E HN 0.188 nan 8.360 nan 0.000 0.458 208 D N 0.681 120.978 120.400 -0.173 0.000 2.117 208 D HA -0.120 4.519 4.640 -0.001 0.000 0.198 208 D C 2.093 178.187 176.300 -0.342 0.000 0.982 208 D CA 0.962 54.807 54.000 -0.259 0.000 0.828 208 D CB -0.158 40.467 40.800 -0.291 0.000 0.967 208 D HN 0.326 nan 8.370 nan 0.000 0.464 209 I N 0.799 121.135 120.570 -0.389 0.000 2.208 209 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 209 I C 2.444 178.460 176.117 -0.169 0.000 1.097 209 I CA 1.075 62.183 61.300 -0.319 0.000 1.363 209 I CB -0.174 37.635 38.000 -0.319 0.000 1.051 209 I HN -0.044 nan 8.210 nan 0.000 0.413 210 K N 0.935 121.256 120.400 -0.132 0.000 2.057 210 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 210 K C 2.093 178.658 176.600 -0.059 0.000 1.049 210 K CA 1.219 57.462 56.287 -0.074 0.000 0.931 210 K CB 0.032 32.498 32.500 -0.055 0.000 0.714 210 K HN 0.076 nan 8.250 nan 0.000 0.440 211 V N 1.500 121.366 119.914 -0.081 0.000 2.287 211 V HA -0.323 3.796 4.120 -0.001 0.000 0.248 211 V C 2.387 178.486 176.094 0.009 0.000 1.053 211 V CA 2.096 64.372 62.300 -0.041 0.000 1.027 211 V CB -0.367 31.411 31.823 -0.075 0.000 0.646 211 V HN 0.417 nan 8.190 nan 0.000 0.447 212 M N -0.182 119.362 119.600 -0.093 0.000 2.086 212 M HA -0.160 4.320 4.480 -0.001 0.000 0.261 212 M C 2.174 178.553 176.300 0.132 0.000 1.067 212 M CA 1.838 57.151 55.300 0.021 0.000 1.116 212 M CB -0.639 31.833 32.600 -0.214 0.000 1.348 212 M HN 0.364 nan 8.290 nan 0.000 0.407 213 N N 0.703 119.416 118.700 0.021 0.000 2.166 213 N HA -0.147 4.592 4.740 -0.001 0.000 0.186 213 N C 1.195 176.694 175.510 -0.018 0.000 1.019 213 N CA 1.308 54.355 53.050 -0.005 0.000 0.856 213 N CB -0.586 37.886 38.487 -0.025 0.000 0.993 213 N HN 0.279 nan 8.380 nan 0.000 0.426 214 D N 0.464 120.861 120.400 -0.005 0.000 2.104 214 D HA -0.119 4.520 4.640 -0.001 0.000 0.194 214 D C 2.012 178.297 176.300 -0.025 0.000 0.994 214 D CA 0.528 54.520 54.000 -0.013 0.000 0.830 214 D CB -0.380 40.419 40.800 -0.000 0.000 0.959 214 D HN 0.133 nan 8.370 nan 0.000 0.452 215 L N 0.353 121.575 121.223 -0.002 0.000 2.005 215 L HA -0.107 4.233 4.340 -0.001 0.000 0.207 215 L C 2.189 178.942 176.870 -0.195 0.000 1.072 215 L CA 1.351 56.138 54.840 -0.089 0.000 0.744 215 L CB -0.519 41.498 42.059 -0.071 0.000 0.895 215 L HN -0.105 nan 8.230 nan 0.000 0.433 216 V N 0.030 119.844 119.914 -0.165 0.000 2.307 216 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 216 V C 2.287 178.274 176.094 -0.179 0.000 1.045 216 V CA 1.921 64.081 62.300 -0.232 0.000 1.024 216 V CB -0.844 30.869 31.823 -0.183 0.000 0.651 216 V HN 0.442 nan 8.190 nan 0.000 0.449 217 D N -0.163 120.162 120.400 -0.126 0.000 2.144 217 D HA -0.178 4.461 4.640 -0.001 0.000 0.199 217 D C 2.156 178.401 176.300 -0.091 0.000 0.984 217 D CA 1.314 55.250 54.000 -0.107 0.000 0.834 217 D CB -0.193 40.556 40.800 -0.085 0.000 0.955 217 D HN 0.406 nan 8.370 nan 0.000 0.465 218 K N 0.481 120.828 120.400 -0.089 0.000 2.025 218 K HA -0.091 4.228 4.320 -0.001 0.000 0.207 218 K C 2.273 178.825 176.600 -0.080 0.000 1.049 218 K CA 0.641 56.886 56.287 -0.072 0.000 0.933 218 K CB -0.166 32.298 32.500 -0.058 0.000 0.714 218 K HN 0.068 nan 8.250 nan 0.000 0.438 219 I N 1.207 121.699 120.570 -0.131 0.000 2.113 219 I HA -0.370 3.799 4.170 -0.001 0.000 0.242 219 I C 2.290 178.362 176.117 -0.074 0.000 1.064 219 I CA 1.573 62.800 61.300 -0.122 0.000 1.320 219 I CB -0.314 37.547 38.000 -0.231 0.000 1.028 219 I HN 0.214 nan 8.210 nan 0.000 0.406 220 I N 0.516 121.031 120.570 -0.092 0.000 2.179 220 I HA -0.298 3.871 4.170 -0.001 0.000 0.242 220 I C 2.778 178.871 176.117 -0.041 0.000 1.088 220 I CA 1.506 62.769 61.300 -0.061 0.000 1.357 220 I CB -0.547 37.405 38.000 -0.079 0.000 1.051 220 I HN 0.202 nan 8.210 nan 0.000 0.409 221 A N 0.444 123.237 122.820 -0.046 0.000 1.902 221 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 221 A C 1.964 179.535 177.584 -0.022 0.000 1.181 221 A CA 2.145 54.162 52.037 -0.032 0.000 0.623 221 A CB -0.673 18.307 19.000 -0.034 0.000 0.818 221 A HN 0.347 nan 8.150 nan 0.000 0.443 222 D N -0.787 119.600 120.400 -0.022 0.000 2.123 222 D HA -0.163 4.477 4.640 -0.001 0.000 0.196 222 D C 2.106 178.403 176.300 -0.006 0.000 0.992 222 D CA 1.591 55.584 54.000 -0.011 0.000 0.833 222 D CB -0.247 40.550 40.800 -0.006 0.000 0.954 222 D HN 0.375 nan 8.370 nan 0.000 0.455 223 R N 1.252 121.749 120.500 -0.005 0.000 2.075 223 R HA -0.013 4.326 4.340 -0.001 0.000 0.232 223 R C 1.899 178.198 176.300 -0.002 0.000 1.126 223 R CA 1.329 57.430 56.100 0.001 0.000 0.963 223 R CB -0.085 30.220 30.300 0.009 0.000 0.858 223 R HN 0.069 nan 8.270 nan 0.000 0.435 224 K N -0.380 120.017 120.400 -0.005 0.000 2.063 224 K HA -0.083 4.236 4.320 -0.001 0.000 0.208 224 K C 1.979 178.576 176.600 -0.005 0.000 1.048 224 K CA 1.530 57.814 56.287 -0.005 0.000 0.928 224 K CB -0.208 32.287 32.500 -0.008 0.000 0.713 224 K HN 0.257 nan 8.250 nan 0.000 0.442 225 A N 1.249 124.065 122.820 -0.006 0.000 2.066 225 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 225 A C 2.140 179.722 177.584 -0.005 0.000 1.157 225 A CA 1.678 53.711 52.037 -0.006 0.000 0.670 225 A CB -0.354 18.642 19.000 -0.007 0.000 0.804 225 A HN 0.374 nan 8.150 nan 0.000 0.453 226 S N -1.990 113.708 115.700 -0.004 0.000 2.458 226 S HA 0.327 4.796 4.470 -0.001 0.000 0.223 226 S C 1.687 176.285 174.600 -0.003 0.000 1.019 226 S CA 1.252 59.450 58.200 -0.003 0.000 0.937 226 S CB -0.404 62.794 63.200 -0.003 0.000 0.788 226 S HN 1.809 nan 8.310 nan 0.000 0.511 227 G N 1.099 109.897 108.800 -0.003 0.000 2.196 227 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.268 227 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.268 227 G C -0.178 174.720 174.900 -0.004 0.000 0.975 227 G CA 0.487 45.586 45.100 -0.002 0.000 0.648 227 G HN 0.654 nan 8.290 nan 0.000 0.538 228 E N 1.060 121.257 120.200 -0.005 0.000 2.415 228 E HA 0.229 4.578 4.350 -0.001 0.000 0.260 228 E C 0.260 176.854 176.600 -0.010 0.000 1.016 228 E CA 0.058 56.454 56.400 -0.007 0.000 0.924 228 E CB 0.378 30.074 29.700 -0.006 0.000 0.961 228 E HN 0.227 nan 8.360 nan 0.000 0.459 229 Q N 2.453 122.245 119.800 -0.013 0.000 2.490 229 Q HA 0.139 4.478 4.340 -0.001 0.000 0.226 229 Q C -0.127 175.856 176.000 -0.029 0.000 1.132 229 Q CA -0.032 55.760 55.803 -0.019 0.000 0.928 229 Q CB 1.165 29.896 28.738 -0.012 0.000 1.299 229 Q HN 0.359 nan 8.270 nan 0.000 0.528 230 S N 1.007 116.685 115.700 -0.037 0.000 2.634 230 S HA 0.013 4.482 4.470 -0.001 0.000 0.254 230 S C 0.266 174.814 174.600 -0.087 0.000 1.299 230 S CA -0.106 58.064 58.200 -0.050 0.000 0.974 230 S CB 0.393 63.567 63.200 -0.044 0.000 1.001 230 S HN 0.606 nan 8.310 nan 0.000 0.584 231 D N 0.051 120.380 120.400 -0.117 0.000 2.945 231 D HA 0.253 4.893 4.640 -0.001 0.000 0.366 231 D C -1.028 175.074 176.300 -0.330 0.000 1.352 231 D CA -0.470 53.420 54.000 -0.184 0.000 0.810 231 D CB -0.093 40.666 40.800 -0.068 0.000 1.170 231 D HN 0.470 nan 8.370 nan 0.000 0.461 232 D N -1.465 118.728 120.400 -0.345 0.000 2.569 232 D HA 0.183 4.822 4.640 -0.001 0.000 0.266 232 D C 1.673 177.779 176.300 -0.324 0.000 1.164 232 D CA -0.742 53.132 54.000 -0.210 0.000 1.071 232 D CB 0.496 41.245 40.800 -0.085 0.000 1.183 232 D HN 0.008 nan 8.370 nan 0.000 0.613 233 L N -0.901 120.248 121.223 -0.123 0.000 2.079 233 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 233 L C 2.328 179.255 176.870 0.094 0.000 1.081 233 L CA 0.886 55.711 54.840 -0.025 0.000 0.752 233 L CB -0.561 41.456 42.059 -0.069 0.000 0.896 233 L HN 0.338 nan 8.230 nan 0.000 0.433 234 L N -0.444 120.863 121.223 0.141 0.000 2.017 234 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 234 L C 2.473 179.368 176.870 0.042 0.000 1.073 234 L CA 2.090 57.033 54.840 0.172 0.000 0.745 234 L CB -0.839 41.356 42.059 0.226 0.000 0.894 234 L HN 0.127 nan 8.230 nan 0.000 0.432 235 T N -1.148 113.361 114.554 -0.075 0.000 2.720 235 T HA -0.247 4.102 4.350 -0.001 0.000 0.268 235 T C 1.659 176.338 174.700 -0.036 0.000 1.037 235 T CA 2.109 64.145 62.100 -0.106 0.000 1.144 235 T CB -0.588 68.146 68.868 -0.223 0.000 0.864 235 T HN 0.609 nan 8.240 nan 0.000 0.444 236 H N 0.197 119.288 119.070 0.036 0.000 2.423 236 H HA 0.145 4.701 4.556 -0.001 0.000 0.297 236 H C 2.359 177.715 175.328 0.047 0.000 1.075 236 H CA 0.901 56.964 56.048 0.025 0.000 1.342 236 H CB -0.122 29.643 29.762 0.004 0.000 1.395 236 H HN 0.255 nan 8.280 nan 0.000 0.530 237 M N 0.192 119.899 119.600 0.177 0.000 2.229 237 M HA -0.117 4.362 4.480 -0.001 0.000 0.264 237 M C 1.846 178.199 176.300 0.088 0.000 1.063 237 M CA 1.231 56.614 55.300 0.138 0.000 1.114 237 M CB 0.005 32.700 32.600 0.158 0.000 1.387 237 M HN 0.272 nan 8.290 nan 0.000 0.420 238 L N -0.166 121.100 121.223 0.071 0.000 2.156 238 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 238 L C 1.768 178.665 176.870 0.045 0.000 1.095 238 L CA 0.695 55.562 54.840 0.045 0.000 0.770 238 L CB -0.460 41.616 42.059 0.030 0.000 0.914 238 L HN 0.337 nan 8.230 nan 0.000 0.439 239 N N -0.365 118.372 118.700 0.061 0.000 2.415 239 N HA 0.047 4.786 4.740 -0.001 0.000 0.174 239 N C 0.888 176.429 175.510 0.051 0.000 1.048 239 N CA 0.455 53.538 53.050 0.055 0.000 0.895 239 N CB 0.079 38.607 38.487 0.067 0.000 1.036 239 N HN 0.137 nan 8.380 nan 0.000 0.449 240 G N 0.584 109.423 108.800 0.065 0.000 2.483 240 G HA2 0.357 4.316 3.960 -0.001 0.000 0.248 240 G HA3 0.357 4.316 3.960 -0.001 0.000 0.248 240 G C -0.393 174.524 174.900 0.029 0.000 1.248 240 G CA -0.180 44.947 45.100 0.044 0.000 0.838 240 G HN 0.037 nan 8.290 nan 0.000 0.566 241 K N 0.564 120.973 120.400 0.015 0.000 2.259 241 K HA 0.226 4.546 4.320 -0.001 0.000 0.252 241 K C -0.976 175.627 176.600 0.005 0.000 0.936 241 K CA -0.817 55.478 56.287 0.012 0.000 0.810 241 K CB 2.157 34.663 32.500 0.011 0.000 1.143 241 K HN 0.539 nan 8.250 nan 0.000 0.427 242 D N 3.333 123.737 120.400 0.007 0.000 2.401 242 D HA 0.054 4.693 4.640 -0.001 0.000 0.254 242 D C -1.713 174.590 176.300 0.005 0.000 1.192 242 D CA -2.011 51.990 54.000 0.002 0.000 0.885 242 D CB 1.166 41.969 40.800 0.006 0.000 1.147 242 D HN 0.140 nan 8.370 nan 0.000 0.478 243 P HA -0.101 nan 4.420 nan 0.000 0.220 243 P C 0.713 178.022 177.300 0.014 0.000 1.148 243 P CA 1.053 64.157 63.100 0.006 0.000 0.803 243 P CB 0.340 32.042 31.700 0.003 0.000 0.782 244 E N -0.589 119.622 120.200 0.019 0.000 2.008 244 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 244 E C 2.015 178.631 176.600 0.027 0.000 0.986 244 E CA 1.953 58.370 56.400 0.027 0.000 0.807 244 E CB -0.645 29.077 29.700 0.038 0.000 0.766 244 E HN 0.305 nan 8.360 nan 0.000 0.450 245 T N -2.744 111.826 114.554 0.027 0.000 3.023 245 T HA 0.118 4.467 4.350 -0.001 0.000 0.266 245 T C 1.673 176.386 174.700 0.022 0.000 1.093 245 T CA 0.673 62.789 62.100 0.028 0.000 1.129 245 T CB 0.191 69.077 68.868 0.031 0.000 0.899 245 T HN 0.374 nan 8.240 nan 0.000 0.491 246 G N 1.352 110.163 108.800 0.018 0.000 2.184 246 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.264 246 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.264 246 G C -0.219 174.690 174.900 0.016 0.000 0.975 246 G CA 0.294 45.403 45.100 0.015 0.000 0.642 246 G HN 0.690 nan 8.290 nan 0.000 0.536 247 E N 1.433 121.644 120.200 0.019 0.000 2.277 247 E HA 0.500 4.849 4.350 -0.001 0.000 0.274 247 E C -2.207 174.406 176.600 0.021 0.000 1.022 247 E CA -1.883 54.529 56.400 0.021 0.000 0.853 247 E CB 1.862 31.576 29.700 0.025 0.000 1.086 247 E HN 0.263 nan 8.360 nan 0.000 0.397 248 P HA 0.172 nan 4.420 nan 0.000 0.280 248 P C -0.532 176.785 177.300 0.029 0.000 1.272 248 P CA -0.512 62.603 63.100 0.026 0.000 0.819 248 P CB 0.862 32.577 31.700 0.024 0.000 1.122 249 L N 1.060 122.303 121.223 0.034 0.000 2.397 249 L HA 0.181 4.521 4.340 -0.001 0.000 0.271 249 L C 1.137 178.021 176.870 0.024 0.000 1.148 249 L CA -0.362 54.499 54.840 0.035 0.000 0.825 249 L CB -0.166 41.919 42.059 0.044 0.000 1.117 249 L HN 0.467 nan 8.230 nan 0.000 0.456 250 D N 0.193 120.605 120.400 0.020 0.000 2.411 250 D HA 0.027 4.667 4.640 -0.001 0.000 0.251 250 D C 0.324 176.612 176.300 -0.020 0.000 1.201 250 D CA -0.546 53.456 54.000 0.004 0.000 0.996 250 D CB 0.680 41.484 40.800 0.006 0.000 1.101 250 D HN 0.354 nan 8.370 nan 0.000 0.504 251 D N -0.676 119.702 120.400 -0.036 0.000 2.178 251 D HA -0.160 4.480 4.640 -0.001 0.000 0.201 251 D C 1.507 177.732 176.300 -0.126 0.000 0.980 251 D CA 0.983 54.943 54.000 -0.066 0.000 0.842 251 D CB -0.096 40.668 40.800 -0.061 0.000 0.948 251 D HN 0.736 nan 8.370 nan 0.000 0.472 252 E N 0.519 120.634 120.200 -0.141 0.000 2.077 252 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 252 E C 1.907 178.277 176.600 -0.383 0.000 0.989 252 E CA 0.779 57.011 56.400 -0.280 0.000 0.800 252 E CB 0.034 29.625 29.700 -0.183 0.000 0.746 252 E HN 0.130 nan 8.360 nan 0.000 0.452 253 N N 0.577 119.207 118.700 -0.117 0.000 2.216 253 N HA -0.126 4.613 4.740 -0.001 0.000 0.183 253 N C 2.063 177.556 175.510 -0.028 0.000 1.017 253 N CA 0.813 53.879 53.050 0.026 0.000 0.861 253 N CB -0.045 38.503 38.487 0.101 0.000 0.986 253 N HN 0.237 nan 8.380 nan 0.000 0.428 254 I N 1.273 121.806 120.570 -0.062 0.000 2.208 254 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 254 I C 2.819 178.859 176.117 -0.128 0.000 1.097 254 I CA 0.852 62.119 61.300 -0.054 0.000 1.363 254 I CB -0.350 37.630 38.000 -0.032 0.000 1.051 254 I HN 0.193 nan 8.210 nan 0.000 0.413 255 R N 0.714 121.090 120.500 -0.208 0.000 2.083 255 R HA -0.235 4.104 4.340 -0.001 0.000 0.237 255 R C 2.422 178.613 176.300 -0.182 0.000 1.137 255 R CA 2.046 57.996 56.100 -0.250 0.000 0.951 255 R CB -0.495 29.608 30.300 -0.329 0.000 0.851 255 R HN 0.263 nan 8.270 nan 0.000 0.434 256 Y N 1.283 121.531 120.300 -0.087 0.000 2.224 256 Y HA -0.174 4.375 4.550 -0.001 0.000 0.289 256 Y C 2.699 178.487 175.900 -0.187 0.000 1.146 256 Y CA 0.998 59.042 58.100 -0.094 0.000 1.182 256 Y CB -0.521 37.903 38.460 -0.059 0.000 0.983 256 Y HN 0.134 nan 8.280 nan 0.000 0.524 257 Q N 0.033 119.773 119.800 -0.100 0.000 2.050 257 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 257 Q C 2.521 178.070 176.000 -0.752 0.000 0.980 257 Q CA 1.433 56.960 55.803 -0.460 0.000 0.840 257 Q CB -0.730 27.813 28.738 -0.326 0.000 0.898 257 Q HN 0.535 nan 8.270 nan 0.000 0.424 258 I N 0.420 120.743 120.570 -0.412 0.000 2.226 258 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 258 I C 2.290 178.253 176.117 -0.257 0.000 1.100 258 I CA 0.941 61.977 61.300 -0.440 0.000 1.374 258 I CB -0.276 37.331 38.000 -0.655 0.000 1.057 258 I HN 0.116 nan 8.210 nan 0.000 0.413 259 I N 0.258 120.755 120.570 -0.122 0.000 2.226 259 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 259 I C 2.533 178.688 176.117 0.065 0.000 1.100 259 I CA 1.557 62.901 61.300 0.073 0.000 1.374 259 I CB -0.586 37.516 38.000 0.169 0.000 1.057 259 I HN 0.247 nan 8.210 nan 0.000 0.413 260 T N 1.107 115.629 114.554 -0.052 0.000 2.684 260 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 260 T C 1.618 176.372 174.700 0.091 0.000 1.036 260 T CA 1.549 63.622 62.100 -0.046 0.000 1.148 260 T CB -0.333 68.458 68.868 -0.128 0.000 0.863 260 T HN 0.113 nan 8.240 nan 0.000 0.436 261 F N 1.149 121.191 119.950 0.153 0.000 2.186 261 F HA 0.128 4.654 4.527 -0.001 0.000 0.299 261 F C 2.121 178.026 175.800 0.176 0.000 1.090 261 F CA -0.062 58.047 58.000 0.182 0.000 1.307 261 F CB -1.266 37.935 39.000 0.336 0.000 1.019 261 F HN 0.122 nan 8.300 nan 0.000 0.489 262 L N -0.574 120.859 121.223 0.351 0.000 2.093 262 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 262 L C 2.394 179.380 176.870 0.193 0.000 1.085 262 L CA 1.051 56.053 54.840 0.270 0.000 0.755 262 L CB -0.629 41.580 42.059 0.250 0.000 0.904 262 L HN 0.078 nan 8.230 nan 0.000 0.435 263 I N -0.052 120.612 120.570 0.156 0.000 2.179 263 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 263 I C 2.795 178.980 176.117 0.114 0.000 1.088 263 I CA 1.269 62.628 61.300 0.099 0.000 1.357 263 I CB -0.450 37.580 38.000 0.051 0.000 1.051 263 I HN 0.192 nan 8.210 nan 0.000 0.409 264 A N 0.591 123.478 122.820 0.111 0.000 1.933 264 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 264 A C 2.279 179.957 177.584 0.155 0.000 1.175 264 A CA 1.824 53.925 52.037 0.107 0.000 0.628 264 A CB -1.205 17.878 19.000 0.138 0.000 0.814 264 A HN 0.480 nan 8.150 nan 0.000 0.444 265 G N -2.374 106.537 108.800 0.185 0.000 2.985 265 G HA2 0.123 4.083 3.960 -0.001 0.000 0.209 265 G HA3 0.123 4.083 3.960 -0.001 0.000 0.209 265 G C 0.868 175.882 174.900 0.190 0.000 1.165 265 G CA 0.418 45.632 45.100 0.190 0.000 0.776 265 G HN 0.696 nan 8.290 nan 0.000 0.541 266 H N 0.428 119.538 119.070 0.067 0.000 3.014 266 H HA 0.188 4.743 4.556 -0.002 0.000 0.152 266 H C 1.581 176.934 175.328 0.042 0.000 1.504 266 H CA 0.355 56.420 56.048 0.028 0.000 1.589 266 H CB 0.484 30.250 29.762 0.007 0.000 1.313 266 H HN 0.182 nan 8.280 nan 0.000 0.770 267 E N -0.540 119.496 120.200 -0.274 0.000 2.265 267 E HA -0.110 4.239 4.350 -0.001 0.000 0.196 267 E C 1.970 178.573 176.600 0.005 0.000 0.996 267 E CA 1.225 57.514 56.400 -0.185 0.000 0.832 267 E CB 0.064 29.660 29.700 -0.173 0.000 0.756 267 E HN 0.528 nan 8.360 nan 0.000 0.491 268 T N 0.272 114.868 114.554 0.070 0.000 2.720 268 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 268 T C 1.965 176.739 174.700 0.124 0.000 1.037 268 T CA 1.720 63.879 62.100 0.099 0.000 1.144 268 T CB -0.254 68.670 68.868 0.092 0.000 0.864 268 T HN 0.184 nan 8.240 nan 0.000 0.444 269 T N 1.709 116.341 114.554 0.130 0.000 2.937 269 T HA -0.031 4.318 4.350 -0.001 0.000 0.260 269 T C 2.464 177.245 174.700 0.134 0.000 1.051 269 T CA 1.168 63.365 62.100 0.163 0.000 1.141 269 T CB -0.326 68.659 68.868 0.195 0.000 0.879 269 T HN 0.568 nan 8.240 nan 0.000 0.459 270 S N 1.592 117.338 115.700 0.076 0.000 2.419 270 S HA -0.031 4.438 4.470 -0.001 0.000 0.233 270 S C 2.387 177.024 174.600 0.061 0.000 1.016 270 S CA 1.279 59.508 58.200 0.048 0.000 0.974 270 S CB -1.077 62.105 63.200 -0.029 0.000 0.786 270 S HN 0.491 nan 8.310 nan 0.000 0.492 271 G N 1.969 110.817 108.800 0.080 0.000 2.442 271 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.219 271 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.219 271 G C 1.343 176.416 174.900 0.289 0.000 1.141 271 G CA 1.072 46.253 45.100 0.136 0.000 0.763 271 G HN 0.529 nan 8.290 nan 0.000 0.554 272 L N 0.347 121.732 121.223 0.270 0.000 2.017 272 L HA 0.074 4.413 4.340 -0.001 0.000 0.208 272 L C 2.654 179.686 176.870 0.271 0.000 1.073 272 L CA 1.484 56.504 54.840 0.300 0.000 0.745 272 L CB -0.548 41.652 42.059 0.234 0.000 0.894 272 L HN 0.216 nan 8.230 nan 0.000 0.432 273 L N -1.070 120.269 121.223 0.194 0.000 2.093 273 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 273 L C 2.470 179.435 176.870 0.159 0.000 1.085 273 L CA 1.354 56.293 54.840 0.166 0.000 0.755 273 L CB -0.552 41.585 42.059 0.130 0.000 0.904 273 L HN 0.261 nan 8.230 nan 0.000 0.435 274 S N -0.499 115.263 115.700 0.104 0.000 2.355 274 S HA -0.121 4.348 4.470 -0.001 0.000 0.222 274 S C 1.771 176.355 174.600 -0.027 0.000 1.031 274 S CA 1.236 59.459 58.200 0.039 0.000 0.993 274 S CB -0.364 62.757 63.200 -0.130 0.000 0.859 274 S HN 0.213 nan 8.310 nan 0.000 0.453 275 F N 2.026 122.012 119.950 0.060 0.000 2.171 275 F HA -0.019 4.508 4.527 -0.000 0.000 0.300 275 F C 2.557 178.449 175.800 0.153 0.000 1.090 275 F CA 0.585 58.602 58.000 0.029 0.000 1.293 275 F CB -0.946 38.165 39.000 0.185 0.000 1.013 275 F HN 0.170 nan 8.300 nan 0.000 0.486 276 A N -0.187 122.865 122.820 0.387 0.000 1.877 276 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 276 A C 2.135 179.811 177.584 0.154 0.000 1.186 276 A CA 1.624 53.847 52.037 0.310 0.000 0.620 276 A CB -1.123 18.037 19.000 0.266 0.000 0.822 276 A HN 0.332 nan 8.150 nan 0.000 0.443 277 L N -1.544 119.762 121.223 0.138 0.000 2.083 277 L HA -0.128 4.212 4.340 -0.001 0.000 0.209 277 L C 2.301 179.215 176.870 0.075 0.000 1.083 277 L CA 2.306 57.197 54.840 0.086 0.000 0.752 277 L CB -0.894 41.235 42.059 0.116 0.000 0.899 277 L HN 0.554 nan 8.230 nan 0.000 0.433 278 Y N -0.707 119.458 120.300 -0.225 0.000 2.097 278 Y HA -0.331 4.218 4.550 -0.002 0.000 0.282 278 Y C 2.127 177.751 175.900 -0.460 0.000 1.152 278 Y CA 2.135 59.773 58.100 -0.770 0.000 1.136 278 Y CB -0.600 37.142 38.460 -1.196 0.000 0.975 278 Y HN 0.188 nan 8.280 nan 0.000 0.498 279 F N -0.067 119.627 119.950 -0.427 0.000 2.234 279 F HA -0.160 4.367 4.527 0.000 0.000 0.299 279 F C 2.212 177.630 175.800 -0.638 0.000 1.087 279 F CA 1.206 58.736 58.000 -0.783 0.000 1.340 279 F CB -0.783 37.321 39.000 -1.493 0.000 1.031 279 F HN 0.084 nan 8.300 nan 0.000 0.500 280 L N -0.251 120.852 121.223 -0.201 0.000 2.056 280 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 280 L C 2.500 179.345 176.870 -0.042 0.000 1.078 280 L CA 1.287 56.102 54.840 -0.041 0.000 0.749 280 L CB -0.842 41.234 42.059 0.028 0.000 0.901 280 L HN 0.138 nan 8.230 nan 0.000 0.433 281 V N -3.597 116.262 119.914 -0.091 0.000 2.809 281 V HA -0.098 4.021 4.120 -0.001 0.000 0.256 281 V C 2.150 178.185 176.094 -0.098 0.000 1.080 281 V CA 1.139 63.420 62.300 -0.033 0.000 1.102 281 V CB -0.568 31.293 31.823 0.065 0.000 0.705 281 V HN 0.288 nan 8.190 nan 0.000 0.475 282 K N 1.189 121.442 120.400 -0.245 0.000 2.459 282 K HA 0.182 4.501 4.320 -0.001 0.000 0.193 282 K C 0.300 176.857 176.600 -0.072 0.000 1.030 282 K CA 0.294 56.450 56.287 -0.218 0.000 1.026 282 K CB -0.214 32.027 32.500 -0.431 0.000 0.809 282 K HN 0.583 nan 8.250 nan 0.000 0.504 283 N N 1.123 119.809 118.700 -0.022 0.000 2.791 283 N HA 0.138 4.877 4.740 -0.001 0.000 0.265 283 N C -2.408 173.142 175.510 0.067 0.000 1.580 283 N CA -1.078 52.014 53.050 0.071 0.000 0.809 283 N CB 1.717 40.324 38.487 0.201 0.000 1.178 283 N HN -0.160 nan 8.380 nan 0.000 0.499 284 P HA -0.117 nan 4.420 nan 0.000 0.221 284 P C 1.112 178.416 177.300 0.007 0.000 1.145 284 P CA 1.232 64.312 63.100 -0.033 0.000 0.795 284 P CB 0.269 31.897 31.700 -0.119 0.000 0.775 285 H N -1.138 117.999 119.070 0.110 0.000 2.428 285 H HA 0.007 4.562 4.556 -0.002 0.000 0.296 285 H C 1.962 177.373 175.328 0.138 0.000 1.062 285 H CA 0.918 57.028 56.048 0.103 0.000 1.350 285 H CB -0.898 28.916 29.762 0.086 0.000 1.403 285 H HN -0.009 nan 8.280 nan 0.000 0.533 286 V N 1.225 121.326 119.914 0.313 0.000 2.379 286 V HA -0.184 3.936 4.120 -0.001 0.000 0.245 286 V C 2.762 179.069 176.094 0.355 0.000 1.044 286 V CA 1.111 63.637 62.300 0.377 0.000 1.036 286 V CB -0.686 31.407 31.823 0.450 0.000 0.664 286 V HN 0.214 nan 8.190 nan 0.000 0.453 287 L N -0.212 121.168 121.223 0.262 0.000 2.012 287 L HA -0.291 4.048 4.340 -0.001 0.000 0.210 287 L C 2.701 179.700 176.870 0.215 0.000 1.073 287 L CA 2.184 57.161 54.840 0.229 0.000 0.748 287 L CB -0.325 41.841 42.059 0.178 0.000 0.891 287 L HN 0.405 nan 8.230 nan 0.000 0.431 288 Q N -0.105 119.804 119.800 0.181 0.000 2.096 288 Q HA -0.322 4.017 4.340 -0.001 0.000 0.204 288 Q C 2.270 178.336 176.000 0.109 0.000 0.982 288 Q CA 2.253 58.141 55.803 0.143 0.000 0.850 288 Q CB -0.082 28.741 28.738 0.142 0.000 0.901 288 Q HN 0.444 nan 8.270 nan 0.000 0.422 289 K N -0.546 119.909 120.400 0.092 0.000 2.057 289 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 289 K C 1.909 178.512 176.600 0.004 0.000 1.050 289 K CA 1.115 57.363 56.287 -0.065 0.000 0.935 289 K CB -0.179 32.147 32.500 -0.290 0.000 0.715 289 K HN 0.261 nan 8.250 nan 0.000 0.439 290 A N 0.841 123.812 122.820 0.251 0.000 1.930 290 A HA -0.035 4.285 4.320 -0.001 0.000 0.217 290 A C 2.265 179.976 177.584 0.212 0.000 1.175 290 A CA 1.642 53.895 52.037 0.359 0.000 0.627 290 A CB -0.651 18.595 19.000 0.409 0.000 0.815 290 A HN 0.456 nan 8.150 nan 0.000 0.443 291 A N -0.210 122.719 122.820 0.182 0.000 1.969 291 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 291 A C 1.863 179.502 177.584 0.091 0.000 1.169 291 A CA 1.513 53.639 52.037 0.148 0.000 0.635 291 A CB -0.419 18.676 19.000 0.159 0.000 0.810 291 A HN 0.622 nan 8.150 nan 0.000 0.445 292 E N -0.506 119.735 120.200 0.070 0.000 2.106 292 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 292 E C 2.021 178.639 176.600 0.029 0.000 0.984 292 E CA 1.210 57.629 56.400 0.033 0.000 0.806 292 E CB -0.106 29.598 29.700 0.007 0.000 0.750 292 E HN 0.819 nan 8.360 nan 0.000 0.458 293 E N 0.694 120.922 120.200 0.046 0.000 2.051 293 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 293 E C 2.065 178.700 176.600 0.058 0.000 0.991 293 E CA 1.015 57.449 56.400 0.056 0.000 0.799 293 E CB -0.077 29.685 29.700 0.104 0.000 0.748 293 E HN 0.218 nan 8.360 nan 0.000 0.449 294 A N 1.323 124.189 122.820 0.076 0.000 1.883 294 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 294 A C 2.430 180.026 177.584 0.020 0.000 1.186 294 A CA 2.086 54.159 52.037 0.060 0.000 0.624 294 A CB -0.922 18.129 19.000 0.086 0.000 0.822 294 A HN 0.441 nan 8.150 nan 0.000 0.444 295 A N -0.281 122.545 122.820 0.011 0.000 1.902 295 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 295 A C 2.257 179.835 177.584 -0.011 0.000 1.181 295 A CA 1.858 53.885 52.037 -0.017 0.000 0.623 295 A CB -0.487 18.504 19.000 -0.016 0.000 0.818 295 A HN 0.615 nan 8.150 nan 0.000 0.443 296 R N -0.598 119.904 120.500 0.002 0.000 2.092 296 R HA -0.052 4.287 4.340 -0.001 0.000 0.231 296 R C 1.722 178.024 176.300 0.004 0.000 1.119 296 R CA 1.799 57.900 56.100 0.002 0.000 0.970 296 R CB -0.283 30.020 30.300 0.005 0.000 0.864 296 R HN 0.281 nan 8.270 nan 0.000 0.440 297 V N 1.156 121.076 119.914 0.011 0.000 2.379 297 V HA -0.028 4.091 4.120 -0.001 0.000 0.243 297 V C 1.345 177.445 176.094 0.010 0.000 1.035 297 V CA 0.904 63.211 62.300 0.013 0.000 1.035 297 V CB -0.077 31.758 31.823 0.020 0.000 0.673 297 V HN 0.231 nan 8.190 nan 0.000 0.457 298 L N 2.231 123.459 121.223 0.008 0.000 2.423 298 L HA 0.127 4.466 4.340 -0.001 0.000 0.249 298 L C 1.164 178.032 176.870 -0.004 0.000 1.276 298 L CA -0.134 54.712 54.840 0.010 0.000 1.199 298 L CB 0.381 42.448 42.059 0.013 0.000 1.407 298 L HN 0.293 nan 8.230 nan 0.000 0.410 299 V N -3.767 116.149 119.914 0.003 0.000 3.623 299 V HA 0.146 4.265 4.120 -0.001 0.000 0.271 299 V C 0.553 176.650 176.094 0.005 0.000 1.248 299 V CA 0.347 62.646 62.300 -0.002 0.000 1.156 299 V CB -0.408 31.415 31.823 0.000 0.000 0.870 299 V HN 0.410 nan 8.190 nan 0.000 0.453 300 D N 0.806 121.216 120.400 0.018 0.000 2.340 300 D HA 0.413 5.052 4.640 -0.001 0.000 0.243 300 D C -1.942 174.381 176.300 0.038 0.000 0.988 300 D CA -1.818 52.198 54.000 0.027 0.000 0.959 300 D CB 1.779 42.600 40.800 0.035 0.000 1.226 300 D HN -0.018 nan 8.370 nan 0.000 0.509 301 P HA -0.072 nan 4.420 nan 0.000 0.220 301 P C 0.260 177.602 177.300 0.070 0.000 1.148 301 P CA 0.922 64.055 63.100 0.054 0.000 0.803 301 P CB 0.277 31.998 31.700 0.035 0.000 0.782 302 V N -6.589 113.364 119.914 0.065 0.000 2.962 302 V HA 0.682 4.801 4.120 -0.001 0.000 0.313 302 V C -3.083 173.071 176.094 0.100 0.000 1.099 302 V CA -3.162 59.183 62.300 0.075 0.000 0.971 302 V CB 1.610 33.463 31.823 0.051 0.000 1.028 302 V HN -0.323 nan 8.190 nan 0.000 0.430 303 P HA 0.367 nan 4.420 nan 0.000 0.275 303 P C -0.237 177.234 177.300 0.286 0.000 1.228 303 P CA 0.078 63.273 63.100 0.159 0.000 0.786 303 P CB 0.801 32.592 31.700 0.151 0.000 0.927 304 S N 1.671 117.468 115.700 0.162 0.000 2.693 304 S HA 0.195 4.664 4.470 -0.001 0.000 0.276 304 S C 0.885 175.360 174.600 -0.208 0.000 1.192 304 S CA -0.373 57.859 58.200 0.054 0.000 0.994 304 S CB 0.255 63.467 63.200 0.021 0.000 1.012 304 S HN 0.502 nan 8.310 nan 0.000 0.550 305 Y N 1.812 121.668 120.300 -0.741 0.000 2.207 305 Y HA -0.094 4.454 4.550 -0.002 0.000 0.287 305 Y C 1.750 177.570 175.900 -0.134 0.000 1.156 305 Y CA 1.892 59.637 58.100 -0.592 0.000 1.182 305 Y CB -0.299 37.873 38.460 -0.481 0.000 0.979 305 Y HN 0.632 nan 8.280 nan 0.000 0.521 306 K N 0.411 120.768 120.400 -0.071 0.000 2.217 306 K HA -0.078 4.241 4.320 -0.001 0.000 0.202 306 K C 2.020 178.561 176.600 -0.099 0.000 1.051 306 K CA 1.364 57.603 56.287 -0.081 0.000 0.952 306 K CB -0.288 32.233 32.500 0.035 0.000 0.736 306 K HN 0.490 nan 8.250 nan 0.000 0.453 307 Q N -0.119 119.641 119.800 -0.067 0.000 2.083 307 Q HA -0.045 4.294 4.340 -0.001 0.000 0.198 307 Q C 1.926 177.894 176.000 -0.053 0.000 0.969 307 Q CA 1.110 56.892 55.803 -0.034 0.000 0.838 307 Q CB 0.015 28.756 28.738 0.005 0.000 0.900 307 Q HN 0.032 nan 8.270 nan 0.000 0.436 308 V N 1.368 121.231 119.914 -0.084 0.000 2.407 308 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 308 V C 1.921 177.939 176.094 -0.127 0.000 1.055 308 V CA 1.484 63.717 62.300 -0.111 0.000 1.049 308 V CB -0.396 31.315 31.823 -0.187 0.000 0.662 308 V HN 0.239 nan 8.190 nan 0.000 0.455 309 K N -0.215 120.067 120.400 -0.196 0.000 2.362 309 K HA -0.090 4.229 4.320 -0.001 0.000 0.200 309 K C 1.930 178.492 176.600 -0.063 0.000 1.046 309 K CA 0.806 57.003 56.287 -0.150 0.000 0.952 309 K CB -0.248 32.117 32.500 -0.225 0.000 0.753 309 K HN 0.412 nan 8.250 nan 0.000 0.466 310 Q N -0.091 119.680 119.800 -0.048 0.000 2.360 310 Q HA 0.159 4.498 4.340 -0.001 0.000 0.202 310 Q C 0.523 176.531 176.000 0.014 0.000 0.915 310 Q CA 0.147 55.944 55.803 -0.010 0.000 0.943 310 Q CB 0.306 29.040 28.738 -0.007 0.000 1.064 310 Q HN 0.262 nan 8.270 nan 0.000 0.511 311 L N 1.602 122.831 121.223 0.010 0.000 2.437 311 L HA 0.056 4.395 4.340 -0.001 0.000 0.243 311 L C 1.292 178.196 176.870 0.057 0.000 1.346 311 L CA -0.238 54.626 54.840 0.041 0.000 1.233 311 L CB 0.018 42.095 42.059 0.031 0.000 1.436 311 L HN -0.209 nan 8.230 nan 0.000 0.416 312 K N 0.284 120.728 120.400 0.074 0.000 2.025 312 K HA -0.197 4.122 4.320 -0.001 0.000 0.207 312 K C 1.764 178.431 176.600 0.111 0.000 1.049 312 K CA 1.493 57.828 56.287 0.080 0.000 0.933 312 K CB -0.290 32.262 32.500 0.086 0.000 0.714 312 K HN 0.377 nan 8.250 nan 0.000 0.438 313 Y N 1.802 122.122 120.300 0.034 0.000 2.242 313 Y HA -0.181 4.368 4.550 -0.002 0.000 0.291 313 Y C 2.140 178.073 175.900 0.055 0.000 1.137 313 Y CA 0.810 58.936 58.100 0.044 0.000 1.181 313 Y CB -0.187 38.303 38.460 0.051 0.000 0.989 313 Y HN -0.245 nan 8.280 nan 0.000 0.527 314 V N -0.258 119.718 119.914 0.102 0.000 2.332 314 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 314 V C 2.588 178.669 176.094 -0.021 0.000 1.055 314 V CA 1.947 64.273 62.300 0.043 0.000 1.038 314 V CB -1.548 30.326 31.823 0.085 0.000 0.651 314 V HN 0.606 nan 8.190 nan 0.000 0.450 315 G N -0.706 108.084 108.800 -0.017 0.000 2.422 315 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.218 315 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.218 315 G C 1.610 176.438 174.900 -0.120 0.000 1.146 315 G CA 1.111 46.190 45.100 -0.034 0.000 0.769 315 G HN 0.450 nan 8.290 nan 0.000 0.547 316 M N -0.043 119.451 119.600 -0.177 0.000 2.132 316 M HA -0.030 4.450 4.480 -0.001 0.000 0.263 316 M C 2.668 178.757 176.300 -0.353 0.000 1.065 316 M CA 0.764 55.898 55.300 -0.277 0.000 1.122 316 M CB -0.317 32.147 32.600 -0.227 0.000 1.365 316 M HN 0.088 nan 8.290 nan 0.000 0.411 317 V N 0.986 120.696 119.914 -0.341 0.000 2.332 317 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 317 V C 2.279 178.398 176.094 0.041 0.000 1.055 317 V CA 1.749 63.974 62.300 -0.126 0.000 1.038 317 V CB -0.601 31.225 31.823 0.006 0.000 0.651 317 V HN 0.454 nan 8.190 nan 0.000 0.450 318 L N -0.116 121.111 121.223 0.006 0.000 2.056 318 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 318 L C 2.431 179.299 176.870 -0.003 0.000 1.078 318 L CA 1.385 56.269 54.840 0.073 0.000 0.749 318 L CB -0.718 41.394 42.059 0.087 0.000 0.901 318 L HN 0.353 nan 8.230 nan 0.000 0.433 319 N N -0.086 118.481 118.700 -0.222 0.000 2.166 319 N HA -0.213 4.526 4.740 -0.001 0.000 0.186 319 N C 1.845 177.038 175.510 -0.527 0.000 1.019 319 N CA 1.160 53.922 53.050 -0.480 0.000 0.856 319 N CB -0.058 37.679 38.487 -1.249 0.000 0.993 319 N HN 0.302 nan 8.380 nan 0.000 0.426 320 E N 0.888 120.832 120.200 -0.428 0.000 2.152 320 E HA 0.067 4.416 4.350 -0.001 0.000 0.192 320 E C 1.722 178.298 176.600 -0.040 0.000 0.983 320 E CA 0.942 57.176 56.400 -0.277 0.000 0.818 320 E CB -0.202 29.098 29.700 -0.667 0.000 0.758 320 E HN 0.284 nan 8.360 nan 0.000 0.467 321 A N 0.404 123.371 122.820 0.246 0.000 1.930 321 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 321 A C 2.200 179.918 177.584 0.223 0.000 1.175 321 A CA 1.188 53.466 52.037 0.401 0.000 0.627 321 A CB -0.653 18.660 19.000 0.522 0.000 0.815 321 A HN 0.341 nan 8.150 nan 0.000 0.443 322 L N -1.062 120.248 121.223 0.146 0.000 2.191 322 L HA -0.156 4.184 4.340 -0.001 0.000 0.212 322 L C 2.739 179.683 176.870 0.122 0.000 1.103 322 L CA 1.471 56.368 54.840 0.094 0.000 0.769 322 L CB -0.407 41.685 42.059 0.055 0.000 0.908 322 L HN 0.465 nan 8.230 nan 0.000 0.438 323 R N 0.560 121.121 120.500 0.101 0.000 2.062 323 R HA -0.141 4.199 4.340 -0.001 0.000 0.231 323 R C 2.318 178.556 176.300 -0.102 0.000 1.136 323 R CA 1.437 57.489 56.100 -0.080 0.000 0.948 323 R CB -0.172 29.938 30.300 -0.318 0.000 0.845 323 R HN 0.268 nan 8.270 nan 0.000 0.430 324 L N -1.339 119.751 121.223 -0.223 0.000 2.072 324 L HA -0.067 4.273 4.340 -0.001 0.000 0.205 324 L C 0.525 176.901 176.870 -0.823 0.000 1.079 324 L CA 0.978 55.524 54.840 -0.491 0.000 0.752 324 L CB -0.017 41.803 42.059 -0.398 0.000 0.906 324 L HN 0.277 nan 8.230 nan 0.000 0.436 325 W N 0.164 121.388 121.300 -0.127 0.000 1.809 325 W HA 0.275 4.936 4.660 0.001 0.000 0.298 325 W C -2.244 174.101 176.519 -0.291 0.000 0.905 325 W CA -1.766 55.336 57.345 -0.404 0.000 1.872 325 W CB 0.481 29.198 29.460 -1.239 0.000 2.092 325 W HN -0.191 nan 8.180 nan 0.000 0.403 326 P HA 0.003 nan 4.420 nan 0.000 0.267 326 P C 0.941 178.273 177.300 0.053 0.000 1.209 326 P CA 0.681 63.788 63.100 0.013 0.000 0.763 326 P CB 1.339 33.023 31.700 -0.027 0.000 0.816 327 T N -0.512 114.082 114.554 0.067 0.000 3.129 327 T HA 0.267 4.616 4.350 -0.001 0.000 0.251 327 T C 0.907 175.667 174.700 0.101 0.000 1.117 327 T CA 0.006 62.186 62.100 0.133 0.000 1.034 327 T CB -0.015 68.967 68.868 0.191 0.000 0.968 327 T HN 0.453 nan 8.240 nan 0.000 0.526 328 A N 2.948 125.807 122.820 0.065 0.000 2.938 328 A HA 0.593 4.912 4.320 -0.001 0.000 0.344 328 A C -1.689 175.952 177.584 0.095 0.000 1.142 328 A CA -1.383 50.712 52.037 0.096 0.000 0.841 328 A CB 0.880 19.954 19.000 0.123 0.000 1.083 328 A HN 0.189 nan 8.150 nan 0.000 0.479 329 P HA 0.200 nan 4.420 nan 0.000 0.245 329 P C 0.296 177.615 177.300 0.032 0.000 1.212 329 P CA 0.959 64.092 63.100 0.054 0.000 0.774 329 P CB 0.395 32.145 31.700 0.083 0.000 0.999 330 A N 0.096 122.959 122.820 0.072 0.000 2.549 330 A HA 0.701 5.020 4.320 -0.001 0.000 0.297 330 A C -1.264 176.386 177.584 0.110 0.000 1.061 330 A CA -0.648 51.389 52.037 0.000 0.000 0.690 330 A CB 1.060 20.052 19.000 -0.013 0.000 1.287 330 A HN 0.076 nan 8.150 nan 0.000 0.402 331 F N -0.332 119.553 119.950 -0.108 0.000 2.613 331 F HA 0.867 5.391 4.527 -0.005 0.000 0.310 331 F C -0.244 175.446 175.800 -0.183 0.000 1.085 331 F CA -0.866 57.055 58.000 -0.132 0.000 0.945 331 F CB 1.604 40.523 39.000 -0.135 0.000 1.298 331 F HN 0.505 nan 8.300 nan 0.000 0.455 332 S N 2.105 117.806 115.700 0.002 0.000 2.501 332 S HA 0.880 5.349 4.470 -0.001 0.000 0.301 332 S C -1.071 173.519 174.600 -0.017 0.000 1.096 332 S CA -0.506 57.631 58.200 -0.106 0.000 1.063 332 S CB 0.917 64.058 63.200 -0.100 0.000 1.042 332 S HN 0.681 nan 8.310 nan 0.000 0.494 333 L N 3.516 124.708 121.223 -0.052 0.000 2.327 333 L HA 0.683 5.022 4.340 -0.001 0.000 0.258 333 L C -1.311 175.640 176.870 0.134 0.000 1.024 333 L CA -1.143 53.707 54.840 0.017 0.000 0.825 333 L CB 1.948 43.958 42.059 -0.082 0.000 1.386 333 L HN 0.812 nan 8.230 nan 0.000 0.417 334 Y N -0.240 120.146 120.300 0.144 0.000 2.545 334 Y HA 0.872 5.423 4.550 0.002 0.000 0.348 334 Y C -0.365 175.684 175.900 0.248 0.000 1.002 334 Y CA -1.474 56.725 58.100 0.164 0.000 1.039 334 Y CB 1.391 39.930 38.460 0.131 0.000 1.271 334 Y HN 0.573 nan 8.280 nan 0.000 0.467 335 A N 3.210 126.209 122.820 0.298 0.000 2.409 335 A HA 0.295 4.614 4.320 -0.001 0.000 0.267 335 A C 0.567 178.137 177.584 -0.022 0.000 1.127 335 A CA -0.616 51.427 52.037 0.010 0.000 0.795 335 A CB 0.312 19.351 19.000 0.064 0.000 1.061 335 A HN 0.978 nan 8.150 nan 0.000 0.502 336 K N 0.661 120.906 120.400 -0.260 0.000 2.217 336 K HA 0.007 4.326 4.320 -0.001 0.000 0.202 336 K C 0.105 176.671 176.600 -0.057 0.000 1.051 336 K CA 1.011 57.241 56.287 -0.096 0.000 0.952 336 K CB 0.135 32.523 32.500 -0.186 0.000 0.736 336 K HN 0.748 nan 8.250 nan 0.000 0.453 337 E N 0.082 120.205 120.200 -0.128 0.000 2.445 337 E HA 0.145 4.494 4.350 -0.001 0.000 0.279 337 E C -1.470 175.076 176.600 -0.090 0.000 1.018 337 E CA -0.726 55.621 56.400 -0.088 0.000 0.816 337 E CB 1.005 30.647 29.700 -0.096 0.000 1.356 337 E HN -0.078 nan 8.360 nan 0.000 0.462 338 D N 0.894 121.264 120.400 -0.050 0.000 2.472 338 D HA 0.296 4.935 4.640 -0.001 0.000 0.237 338 D C 0.007 176.276 176.300 -0.051 0.000 1.141 338 D CA 0.988 54.970 54.000 -0.031 0.000 0.875 338 D CB 0.726 41.516 40.800 -0.016 0.000 1.192 338 D HN 0.238 nan 8.370 nan 0.000 0.450 339 T N -0.159 114.380 114.554 -0.025 0.000 2.733 339 T HA 0.397 4.746 4.350 -0.001 0.000 0.312 339 T C -1.749 172.979 174.700 0.046 0.000 1.590 339 T CA -0.656 61.431 62.100 -0.022 0.000 1.005 339 T CB 0.930 69.732 68.868 -0.109 0.000 1.528 339 T HN -0.007 nan 8.240 nan 0.000 0.496 340 V N 3.110 123.059 119.914 0.059 0.000 2.448 340 V HA 0.624 4.743 4.120 -0.001 0.000 0.295 340 V C -0.359 175.813 176.094 0.130 0.000 1.025 340 V CA -0.804 61.547 62.300 0.085 0.000 0.859 340 V CB 1.348 33.197 31.823 0.043 0.000 0.988 340 V HN 0.781 nan 8.190 nan 0.000 0.431 341 L N 4.840 126.174 121.223 0.185 0.000 2.265 341 L HA 0.734 5.073 4.340 -0.001 0.000 0.288 341 L C 1.069 178.054 176.870 0.191 0.000 1.058 341 L CA 1.298 56.261 54.840 0.206 0.000 0.809 341 L CB 0.813 42.997 42.059 0.209 0.000 1.179 341 L HN 0.963 nan 8.230 nan 0.000 0.429 342 G N 3.326 112.205 108.800 0.132 0.000 2.225 342 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.267 342 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.267 342 G C 1.021 175.943 174.900 0.037 0.000 1.024 342 G CA 0.555 45.715 45.100 0.101 0.000 0.784 342 G HN 1.972 nan 8.290 nan 0.000 0.507 343 G N -1.288 107.525 108.800 0.022 0.000 2.175 343 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.265 343 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.265 343 G C 0.681 175.528 174.900 -0.089 0.000 0.979 343 G CA 1.564 46.652 45.100 -0.021 0.000 0.663 343 G HN 0.954 nan 8.290 nan 0.000 0.533 344 E N -2.204 117.897 120.200 -0.166 0.000 2.555 344 E HA 0.197 4.546 4.350 -0.001 0.000 0.209 344 E C -0.518 175.752 176.600 -0.550 0.000 0.847 344 E CA -0.075 56.066 56.400 -0.431 0.000 1.438 344 E CB 0.754 30.016 29.700 -0.730 0.000 1.420 344 E HN 0.444 nan 8.360 nan 0.000 0.755 345 Y N 1.916 122.233 120.300 0.028 0.000 2.575 345 Y HA 0.346 4.894 4.550 -0.003 0.000 0.326 345 Y C -2.523 173.401 175.900 0.039 0.000 0.979 345 Y CA -3.164 54.955 58.100 0.031 0.000 1.286 345 Y CB 0.864 39.340 38.460 0.026 0.000 1.093 345 Y HN -0.091 nan 8.280 nan 0.000 0.501 346 P HA 0.218 nan 4.420 nan 0.000 0.276 346 P C -0.652 176.717 177.300 0.116 0.000 1.230 346 P CA 0.064 63.224 63.100 0.101 0.000 0.776 346 P CB 1.002 32.738 31.700 0.060 0.000 0.888 347 L N 2.229 123.515 121.223 0.106 0.000 2.354 347 L HA 0.467 4.806 4.340 -0.001 0.000 0.269 347 L C 0.569 177.479 176.870 0.068 0.000 1.005 347 L CA -0.821 54.082 54.840 0.105 0.000 0.819 347 L CB 2.074 44.229 42.059 0.160 0.000 1.311 347 L HN 0.274 nan 8.230 nan 0.000 0.423 348 E N 1.231 121.468 120.200 0.061 0.000 2.248 348 E HA 0.227 4.576 4.350 -0.001 0.000 0.272 348 E C -0.748 175.878 176.600 0.043 0.000 1.008 348 E CA -0.950 55.474 56.400 0.039 0.000 0.856 348 E CB 1.846 31.566 29.700 0.034 0.000 1.120 348 E HN 0.311 nan 8.360 nan 0.000 0.397 349 K N 0.563 120.976 120.400 0.023 0.000 2.511 349 K HA -0.116 4.203 4.320 -0.001 0.000 0.277 349 K C 0.721 177.357 176.600 0.059 0.000 1.025 349 K CA 1.342 57.648 56.287 0.032 0.000 1.112 349 K CB -0.193 32.310 32.500 0.006 0.000 0.859 349 K HN 0.764 nan 8.250 nan 0.000 0.485 350 G N 3.044 111.922 108.800 0.131 0.000 2.217 350 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.246 350 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.246 350 G C -0.368 174.622 174.900 0.149 0.000 0.990 350 G CA 0.165 45.344 45.100 0.132 0.000 0.627 350 G HN 0.744 nan 8.290 nan 0.000 0.522 351 D N 1.755 122.237 120.400 0.138 0.000 2.455 351 D HA 0.413 5.052 4.640 -0.001 0.000 0.241 351 D C 0.788 177.176 176.300 0.147 0.000 1.138 351 D CA 0.555 54.626 54.000 0.118 0.000 0.877 351 D CB 0.589 41.452 40.800 0.105 0.000 1.187 351 D HN 0.581 nan 8.370 nan 0.000 0.451 352 E N 1.095 121.345 120.200 0.083 0.000 2.242 352 E HA 0.543 4.892 4.350 -0.001 0.000 0.275 352 E C -0.372 176.187 176.600 -0.068 0.000 1.002 352 E CA -0.659 55.767 56.400 0.044 0.000 0.841 352 E CB 1.417 31.126 29.700 0.015 0.000 1.109 352 E HN 0.258 nan 8.360 nan 0.000 0.394 353 L N 2.115 123.250 121.223 -0.147 0.000 2.354 353 L HA 0.554 4.893 4.340 -0.001 0.000 0.264 353 L C -0.556 176.062 176.870 -0.420 0.000 1.008 353 L CA -1.037 53.616 54.840 -0.311 0.000 0.819 353 L CB 1.484 43.317 42.059 -0.377 0.000 1.339 353 L HN 0.355 nan 8.230 nan 0.000 0.420 354 M N 2.205 121.435 119.600 -0.616 0.000 2.393 354 M HA 0.429 4.909 4.480 -0.001 0.000 0.316 354 M C -0.842 175.065 176.300 -0.654 0.000 1.087 354 M CA -0.674 54.197 55.300 -0.715 0.000 0.937 354 M CB 2.276 34.145 32.600 -1.218 0.000 1.668 354 M HN 0.172 nan 8.290 nan 0.000 0.438 355 V N 4.572 124.055 119.914 -0.718 0.000 2.350 355 V HA 0.271 4.390 4.120 -0.001 0.000 0.276 355 V C -0.327 175.466 176.094 -0.501 0.000 1.028 355 V CA -0.694 61.172 62.300 -0.725 0.000 0.860 355 V CB 1.401 32.470 31.823 -1.257 0.000 0.990 355 V HN 0.626 nan 8.190 nan 0.000 0.453 356 L N 6.828 127.883 121.223 -0.280 0.000 2.315 356 L HA 0.445 4.784 4.340 -0.001 0.000 0.278 356 L C 0.922 177.684 176.870 -0.181 0.000 1.088 356 L CA 0.572 55.332 54.840 -0.133 0.000 0.899 356 L CB 0.308 42.369 42.059 0.003 0.000 1.277 356 L HN 0.584 nan 8.230 nan 0.000 0.431 357 I N 4.993 125.429 120.570 -0.223 0.000 2.226 357 I HA -0.117 4.052 4.170 -0.001 0.000 0.245 357 I C -0.605 175.235 176.117 -0.460 0.000 1.100 357 I CA 0.890 61.968 61.300 -0.370 0.000 1.374 357 I CB -1.082 36.727 38.000 -0.320 0.000 1.057 357 I HN 0.510 nan 8.210 nan 0.000 0.413 358 P HA -0.172 nan 4.420 nan 0.000 0.220 358 P C 1.541 178.723 177.300 -0.196 0.000 1.148 358 P CA 1.207 64.149 63.100 -0.262 0.000 0.803 358 P CB 0.072 31.636 31.700 -0.227 0.000 0.782 359 Q N -0.604 119.121 119.800 -0.125 0.000 2.137 359 Q HA -0.065 4.274 4.340 -0.001 0.000 0.198 359 Q C 1.929 177.924 176.000 -0.007 0.000 0.960 359 Q CA 0.779 56.551 55.803 -0.053 0.000 0.847 359 Q CB -1.235 27.500 28.738 -0.004 0.000 0.915 359 Q HN 0.051 nan 8.270 nan 0.000 0.448 360 L N 0.058 121.260 121.223 -0.035 0.000 2.043 360 L HA -0.223 4.116 4.340 -0.001 0.000 0.212 360 L C 1.461 178.499 176.870 0.279 0.000 1.075 360 L CA 2.093 56.977 54.840 0.073 0.000 0.752 360 L CB -0.549 41.509 42.059 -0.002 0.000 0.891 360 L HN 0.424 nan 8.230 nan 0.000 0.432 361 H N -1.404 117.705 119.070 0.066 0.000 2.556 361 H HA 0.124 4.678 4.556 -0.003 0.000 0.268 361 H C 1.003 176.166 175.328 -0.276 0.000 0.996 361 H CA -0.012 56.003 56.048 -0.055 0.000 1.157 361 H CB 0.241 29.910 29.762 -0.156 0.000 1.355 361 H HN 0.338 nan 8.280 nan 0.000 0.597 362 R N 0.596 121.116 120.500 0.033 0.000 2.546 362 R HA 0.015 4.355 4.340 -0.001 0.000 0.320 362 R C -0.358 176.030 176.300 0.147 0.000 1.021 362 R CA -0.212 55.891 56.100 0.005 0.000 1.088 362 R CB 0.596 30.863 30.300 -0.055 0.000 1.278 362 R HN 0.108 nan 8.270 nan 0.000 0.557 363 D N 1.684 122.264 120.400 0.299 0.000 2.342 363 D HA -0.010 4.629 4.640 -0.001 0.000 0.260 363 D C 0.483 176.934 176.300 0.252 0.000 1.278 363 D CA 0.426 54.573 54.000 0.245 0.000 0.910 363 D CB 0.899 41.836 40.800 0.229 0.000 1.079 363 D HN 0.020 nan 8.370 nan 0.000 0.496 364 K N 1.362 121.850 120.400 0.146 0.000 2.362 364 K HA -0.095 4.224 4.320 -0.001 0.000 0.200 364 K C 1.873 178.509 176.600 0.059 0.000 1.046 364 K CA 1.158 57.513 56.287 0.113 0.000 0.952 364 K CB 0.089 32.632 32.500 0.072 0.000 0.753 364 K HN 0.516 nan 8.250 nan 0.000 0.466 365 T N -0.832 113.743 114.554 0.035 0.000 2.995 365 T HA -0.023 4.326 4.350 -0.001 0.000 0.269 365 T C 1.702 176.354 174.700 -0.080 0.000 1.091 365 T CA 0.595 62.687 62.100 -0.013 0.000 1.128 365 T CB 0.010 68.875 68.868 -0.006 0.000 0.891 365 T HN -0.054 nan 8.240 nan 0.000 0.492 366 I N -1.108 119.384 120.570 -0.130 0.000 2.729 366 I HA 0.244 4.413 4.170 -0.001 0.000 0.256 366 I C 1.694 177.521 176.117 -0.483 0.000 1.115 366 I CA 0.475 61.539 61.300 -0.393 0.000 1.446 366 I CB -0.936 36.688 38.000 -0.626 0.000 1.176 366 I HN 0.338 nan 8.210 nan 0.000 0.446 367 W N 1.416 122.674 121.300 -0.071 0.000 2.996 367 W HA 0.447 5.113 4.660 0.009 0.000 0.270 367 W C 1.270 177.732 176.519 -0.096 0.000 1.280 367 W CA 0.887 58.164 57.345 -0.113 0.000 1.549 367 W CB 0.063 29.452 29.460 -0.118 0.000 1.079 367 W HN 0.247 nan 8.180 nan 0.000 0.629 368 G N 0.927 109.784 108.800 0.094 0.000 2.710 368 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.668 368 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.668 368 G C -0.007 174.933 174.900 0.067 0.000 1.320 368 G CA -0.214 44.917 45.100 0.051 0.000 0.860 368 G HN 0.001 nan 8.290 nan 0.000 0.538 369 D N 0.353 120.777 120.400 0.040 0.000 2.312 369 D HA 0.017 4.656 4.640 -0.001 0.000 0.211 369 D C 1.685 178.005 176.300 0.034 0.000 0.964 369 D CA 1.413 55.435 54.000 0.037 0.000 0.877 369 D CB -0.062 40.753 40.800 0.026 0.000 0.924 369 D HN 0.621 nan 8.370 nan 0.000 0.515 370 D N 0.600 121.017 120.400 0.030 0.000 2.676 370 D HA -0.067 4.572 4.640 -0.001 0.000 0.239 370 D C 1.660 177.959 176.300 -0.003 0.000 1.213 370 D CA -0.097 53.913 54.000 0.017 0.000 0.835 370 D CB -0.440 40.367 40.800 0.011 0.000 1.009 370 D HN 0.107 nan 8.370 nan 0.000 0.479 371 V N -2.517 117.397 119.914 -0.001 0.000 2.913 371 V HA -0.100 4.019 4.120 -0.001 0.000 0.260 371 V C 1.595 177.631 176.094 -0.097 0.000 1.098 371 V CA 1.035 63.299 62.300 -0.059 0.000 1.121 371 V CB -0.413 31.387 31.823 -0.038 0.000 0.714 371 V HN 0.042 nan 8.190 nan 0.000 0.487 372 E N 0.178 120.357 120.200 -0.035 0.000 2.478 372 E HA 0.113 4.462 4.350 -0.001 0.000 0.194 372 E C 0.494 177.110 176.600 0.027 0.000 1.045 372 E CA 0.046 56.442 56.400 -0.006 0.000 0.868 372 E CB 0.071 29.798 29.700 0.045 0.000 0.885 372 E HN 0.692 nan 8.360 nan 0.000 0.505 373 E N 0.417 120.620 120.200 0.005 0.000 2.354 373 E HA 0.083 4.432 4.350 -0.001 0.000 0.269 373 E C -0.492 176.098 176.600 -0.016 0.000 1.036 373 E CA -0.429 55.992 56.400 0.035 0.000 0.876 373 E CB 0.537 30.252 29.700 0.025 0.000 1.009 373 E HN -0.048 nan 8.360 nan 0.000 0.416 374 F N 3.055 122.931 119.950 -0.123 0.000 2.368 374 F HA 0.214 4.741 4.527 0.001 0.000 0.362 374 F C 0.415 176.158 175.800 -0.095 0.000 1.137 374 F CA -0.300 57.560 58.000 -0.233 0.000 1.161 374 F CB 0.314 39.138 39.000 -0.293 0.000 1.265 374 F HN 0.197 nan 8.300 nan 0.000 0.530 375 R N 7.776 127.983 120.500 -0.489 0.000 2.607 375 R HA 0.332 4.671 4.340 -0.001 0.000 0.278 375 R C -2.413 173.682 176.300 -0.342 0.000 1.637 375 R CA -1.551 54.383 56.100 -0.278 0.000 1.325 375 R CB 1.004 31.228 30.300 -0.127 0.000 1.211 375 R HN 0.293 nan 8.270 nan 0.000 0.565 376 P HA -0.142 nan 4.420 nan 0.000 0.219 376 P C 0.154 177.418 177.300 -0.060 0.000 1.146 376 P CA 1.053 63.959 63.100 -0.323 0.000 0.808 376 P CB 0.387 31.768 31.700 -0.532 0.000 0.779 377 E N -0.868 119.338 120.200 0.010 0.000 2.333 377 E HA -0.120 4.229 4.350 -0.001 0.000 0.198 377 E C 1.842 178.435 176.600 -0.012 0.000 1.007 377 E CA 0.541 56.981 56.400 0.066 0.000 0.845 377 E CB -0.568 29.183 29.700 0.084 0.000 0.766 377 E HN 0.221 nan 8.360 nan 0.000 0.507 378 R N -0.588 119.853 120.500 -0.098 0.000 2.170 378 R HA -0.137 4.202 4.340 -0.001 0.000 0.242 378 R C 0.845 176.935 176.300 -0.350 0.000 1.145 378 R CA 1.065 57.024 56.100 -0.235 0.000 0.984 378 R CB -0.229 29.816 30.300 -0.425 0.000 0.869 378 R HN 0.233 nan 8.270 nan 0.000 0.455 379 F N 0.102 119.992 119.950 -0.099 0.000 2.660 379 F HA 0.118 4.643 4.527 -0.004 0.000 0.302 379 F C 1.597 177.363 175.800 -0.058 0.000 1.103 379 F CA -0.004 57.933 58.000 -0.105 0.000 1.340 379 F CB 0.274 39.168 39.000 -0.177 0.000 1.048 379 F HN -0.023 nan 8.300 nan 0.000 0.551 380 E N 0.467 120.709 120.200 0.070 0.000 2.153 380 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 380 E C 0.051 176.676 176.600 0.040 0.000 0.988 380 E CA 0.959 57.398 56.400 0.065 0.000 0.811 380 E CB -0.117 29.612 29.700 0.048 0.000 0.746 380 E HN 0.410 nan 8.360 nan 0.000 0.466 381 N N 0.544 119.248 118.700 0.006 0.000 2.841 381 N HA 0.083 4.822 4.740 -0.001 0.000 0.257 381 N C -2.171 173.328 175.510 -0.019 0.000 1.396 381 N CA -0.831 52.215 53.050 -0.005 0.000 0.823 381 N CB 1.476 39.948 38.487 -0.025 0.000 1.162 381 N HN -0.005 nan 8.380 nan 0.000 0.503 382 P HA -0.147 nan 4.420 nan 0.000 0.225 382 P C 1.138 178.438 177.300 -0.001 0.000 1.148 382 P CA 0.963 64.081 63.100 0.030 0.000 0.779 382 P CB 0.268 32.028 31.700 0.100 0.000 0.780 383 S N -0.008 115.689 115.700 -0.006 0.000 2.469 383 S HA -0.017 4.452 4.470 -0.001 0.000 0.238 383 S C 2.035 176.606 174.600 -0.048 0.000 0.998 383 S CA 0.846 59.036 58.200 -0.017 0.000 0.957 383 S CB -1.054 62.140 63.200 -0.010 0.000 0.764 383 S HN 0.152 nan 8.310 nan 0.000 0.514 384 A N 0.993 123.769 122.820 -0.073 0.000 2.167 384 A HA 0.387 4.706 4.320 -0.001 0.000 0.214 384 A C 0.897 178.382 177.584 -0.164 0.000 1.151 384 A CA -0.015 51.957 52.037 -0.108 0.000 0.735 384 A CB -0.539 18.391 19.000 -0.116 0.000 0.802 384 A HN 0.615 nan 8.150 nan 0.000 0.467 385 I N 1.747 122.213 120.570 -0.173 0.000 2.452 385 I HA 0.160 4.329 4.170 -0.001 0.000 0.287 385 I C -2.069 173.949 176.117 -0.164 0.000 1.079 385 I CA -1.834 59.316 61.300 -0.249 0.000 1.387 385 I CB 0.810 38.683 38.000 -0.212 0.000 1.404 385 I HN 0.075 nan 8.210 nan 0.000 0.522 386 P HA 0.041 nan 4.420 nan 0.000 0.271 386 P C -0.729 176.525 177.300 -0.077 0.000 1.233 386 P CA -0.409 62.621 63.100 -0.116 0.000 0.789 386 P CB 0.376 32.003 31.700 -0.120 0.000 0.951 387 Q N 0.866 120.622 119.800 -0.074 0.000 2.361 387 Q HA -0.037 4.302 4.340 -0.001 0.000 0.276 387 Q C 0.144 176.113 176.000 -0.051 0.000 1.022 387 Q CA 0.377 56.083 55.803 -0.161 0.000 0.898 387 Q CB -0.027 28.591 28.738 -0.200 0.000 1.246 387 Q HN 0.552 nan 8.270 nan 0.000 0.410 388 H N -0.406 118.729 119.070 0.109 0.000 2.899 388 H HA -0.220 4.342 4.556 0.011 0.000 0.282 388 H C 0.576 176.010 175.328 0.177 0.000 1.198 388 H CA 0.825 56.956 56.048 0.139 0.000 1.140 388 H CB -1.600 28.223 29.762 0.101 0.000 1.317 388 H HN 0.756 nan 8.280 nan 0.000 0.375 389 A N -0.326 122.651 122.820 0.262 0.000 2.081 389 A HA 0.211 4.530 4.320 -0.001 0.000 0.214 389 A C 0.589 178.552 177.584 0.632 0.000 1.158 389 A CA 0.538 52.761 52.037 0.309 0.000 0.724 389 A CB 0.365 19.387 19.000 0.037 0.000 0.826 389 A HN 0.178 nan 8.150 nan 0.000 0.463 390 F N 0.385 120.588 119.950 0.421 0.000 2.577 390 F HA 0.541 5.063 4.527 -0.007 0.000 0.344 390 F C -0.530 175.551 175.800 0.469 0.000 1.145 390 F CA -1.172 57.120 58.000 0.486 0.000 0.996 390 F CB 1.496 40.762 39.000 0.444 0.000 1.248 390 F HN -0.189 nan 8.300 nan 0.000 0.447 391 K N 7.243 127.826 120.400 0.305 0.000 3.123 391 K HA 0.247 4.566 4.320 -0.001 0.000 0.209 391 K C -2.247 174.334 176.600 -0.032 0.000 1.132 391 K CA -1.057 55.309 56.287 0.132 0.000 0.992 391 K CB 0.628 33.294 32.500 0.278 0.000 0.773 391 K HN 0.361 nan 8.250 nan 0.000 0.458 392 P HA -0.047 nan 4.420 nan 0.000 0.226 392 P C 0.380 177.363 177.300 -0.528 0.000 1.153 392 P CA 0.700 63.557 63.100 -0.405 0.000 0.777 392 P CB 0.041 31.345 31.700 -0.660 0.000 0.794 393 F N -0.156 119.740 119.950 -0.090 0.000 2.684 393 F HA 0.456 4.981 4.527 -0.004 0.000 0.298 393 F C 1.724 177.431 175.800 -0.154 0.000 1.120 393 F CA 0.382 58.342 58.000 -0.067 0.000 1.332 393 F CB -0.091 38.890 39.000 -0.032 0.000 0.986 393 F HN 0.040 nan 8.300 nan 0.000 0.524 394 G N 1.465 110.171 108.800 -0.156 0.000 2.584 394 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.229 394 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.229 394 G C -0.974 173.690 174.900 -0.394 0.000 1.320 394 G CA -0.419 44.292 45.100 -0.648 0.000 0.891 394 G HN 0.459 nan 8.290 nan 0.000 0.573 395 N N -0.019 118.395 118.700 -0.478 0.000 2.260 395 N HA 0.680 5.419 4.740 -0.001 0.000 0.293 395 N C 0.657 176.104 175.510 -0.105 0.000 1.058 395 N CA 1.709 54.651 53.050 -0.180 0.000 0.824 395 N CB 1.530 39.940 38.487 -0.129 0.000 1.551 395 N HN 2.424 nan 8.380 nan 0.000 0.475 396 G N 2.215 111.020 108.800 0.008 0.000 2.564 396 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.273 396 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.273 396 G C 0.646 175.559 174.900 0.021 0.000 1.242 396 G CA 0.708 45.822 45.100 0.024 0.000 0.951 396 G HN 0.835 nan 8.290 nan 0.000 0.564 397 Q N -0.275 119.529 119.800 0.006 0.000 2.364 397 Q HA 0.062 4.401 4.340 -0.001 0.000 0.207 397 Q C 1.822 177.849 176.000 0.045 0.000 0.970 397 Q CA 1.357 57.190 55.803 0.050 0.000 0.888 397 Q CB 0.055 28.812 28.738 0.031 0.000 0.951 397 Q HN 0.438 nan 8.270 nan 0.000 0.469 398 R N 0.717 121.155 120.500 -0.104 0.000 2.426 398 R HA 0.397 4.736 4.340 -0.001 0.000 0.263 398 R C 0.182 176.393 176.300 -0.148 0.000 0.961 398 R CA 0.380 56.381 56.100 -0.164 0.000 1.086 398 R CB -0.011 30.078 30.300 -0.351 0.000 1.186 398 R HN 0.318 nan 8.270 nan 0.000 0.537 399 A N 0.421 123.201 122.820 -0.067 0.000 2.310 399 A HA 0.088 4.407 4.320 -0.001 0.000 0.260 399 A C 0.232 177.825 177.584 0.015 0.000 1.112 399 A CA -0.411 51.589 52.037 -0.062 0.000 0.804 399 A CB 0.341 19.343 19.000 0.002 0.000 1.081 399 A HN 0.437 nan 8.150 nan 0.000 0.499 400 C N 1.323 120.660 119.300 0.063 0.000 2.592 400 C HA 0.103 4.563 4.460 -0.001 0.000 0.408 400 C C 1.742 176.722 174.990 -0.016 0.000 1.436 400 C CA 0.200 59.276 59.018 0.097 0.000 1.595 400 C CB -2.047 25.856 27.740 0.271 0.000 2.487 400 C HN 0.727 nan 8.230 nan 0.000 0.610 401 I N 4.512 125.030 120.570 -0.086 0.000 2.830 401 I HA 0.066 4.235 4.170 -0.001 0.000 0.263 401 I C 2.019 177.811 176.117 -0.543 0.000 1.230 401 I CA 1.479 62.609 61.300 -0.284 0.000 1.480 401 I CB -0.038 37.743 38.000 -0.365 0.000 1.095 401 I HN 0.927 nan 8.210 nan 0.000 0.455 402 G N -0.184 108.371 108.800 -0.408 0.000 3.141 402 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.218 402 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.218 402 G C 1.259 176.146 174.900 -0.022 0.000 1.170 402 G CA -0.037 44.909 45.100 -0.257 0.000 0.769 402 G HN 0.440 nan 8.290 nan 0.000 0.546 403 Q N 0.092 119.775 119.800 -0.194 0.000 2.077 403 Q HA -0.219 4.120 4.340 -0.001 0.000 0.206 403 Q C 2.286 178.136 176.000 -0.251 0.000 0.989 403 Q CA 1.623 57.084 55.803 -0.571 0.000 0.853 403 Q CB -0.013 28.185 28.738 -0.899 0.000 0.907 403 Q HN 0.379 nan 8.270 nan 0.000 0.418 404 Q N -0.540 119.237 119.800 -0.038 0.000 2.172 404 Q HA -0.123 4.216 4.340 -0.001 0.000 0.200 404 Q C 1.833 177.952 176.000 0.199 0.000 0.964 404 Q CA 0.972 56.824 55.803 0.082 0.000 0.855 404 Q CB -0.447 28.369 28.738 0.129 0.000 0.918 404 Q HN 0.415 nan 8.270 nan 0.000 0.444 405 F N 1.613 121.642 119.950 0.131 0.000 2.102 405 F HA -0.139 4.386 4.527 -0.003 0.000 0.298 405 F C 2.242 178.130 175.800 0.146 0.000 1.105 405 F CA 1.410 59.501 58.000 0.151 0.000 1.239 405 F CB -0.298 38.788 39.000 0.143 0.000 0.991 405 F HN 0.066 nan 8.300 nan 0.000 0.474 406 A N 0.408 123.467 122.820 0.397 0.000 1.902 406 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 406 A C 2.267 179.980 177.584 0.216 0.000 1.181 406 A CA 1.882 54.114 52.037 0.325 0.000 0.623 406 A CB -1.175 18.046 19.000 0.369 0.000 0.818 406 A HN 0.491 nan 8.150 nan 0.000 0.443 407 L N -2.026 119.302 121.223 0.175 0.000 2.109 407 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 407 L C 2.598 179.536 176.870 0.113 0.000 1.086 407 L CA 1.511 56.439 54.840 0.147 0.000 0.760 407 L CB -0.569 41.557 42.059 0.113 0.000 0.910 407 L HN 0.580 nan 8.230 nan 0.000 0.437 408 H N 0.612 119.697 119.070 0.024 0.000 2.326 408 H HA -0.202 4.353 4.556 -0.002 0.000 0.301 408 H C 2.226 177.537 175.328 -0.028 0.000 1.081 408 H CA 2.061 58.110 56.048 0.002 0.000 1.334 408 H CB 0.178 29.950 29.762 0.016 0.000 1.385 408 H HN 0.450 nan 8.280 nan 0.000 0.504 409 E N -0.256 119.916 120.200 -0.047 0.000 2.077 409 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 409 E C 2.296 178.875 176.600 -0.035 0.000 0.989 409 E CA 1.049 57.393 56.400 -0.093 0.000 0.800 409 E CB -0.329 29.307 29.700 -0.107 0.000 0.746 409 E HN 0.461 nan 8.360 nan 0.000 0.452 410 A N 1.210 124.048 122.820 0.030 0.000 1.930 410 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 410 A C 2.404 180.007 177.584 0.031 0.000 1.175 410 A CA 1.831 53.904 52.037 0.061 0.000 0.627 410 A CB -0.926 18.147 19.000 0.121 0.000 0.815 410 A HN 0.334 nan 8.150 nan 0.000 0.443 411 T N 0.211 114.759 114.554 -0.010 0.000 2.777 411 T HA -0.119 4.230 4.350 -0.001 0.000 0.266 411 T C 1.851 176.515 174.700 -0.061 0.000 1.040 411 T CA 1.439 63.521 62.100 -0.030 0.000 1.141 411 T CB -0.396 68.438 68.868 -0.056 0.000 0.868 411 T HN 0.341 nan 8.240 nan 0.000 0.444 412 L N 2.414 123.547 121.223 -0.149 0.000 1.989 412 L HA -0.110 4.229 4.340 -0.001 0.000 0.211 412 L C 2.587 179.436 176.870 -0.034 0.000 1.071 412 L CA 1.876 56.642 54.840 -0.122 0.000 0.749 412 L CB -0.873 41.064 42.059 -0.202 0.000 0.890 412 L HN 0.277 nan 8.230 nan 0.000 0.431 413 V N -3.037 116.863 119.914 -0.024 0.000 2.453 413 V HA -0.147 3.972 4.120 -0.001 0.000 0.247 413 V C 2.446 178.579 176.094 0.065 0.000 1.048 413 V CA 1.449 63.753 62.300 0.007 0.000 1.049 413 V CB -1.181 30.638 31.823 -0.008 0.000 0.672 413 V HN 0.458 nan 8.190 nan 0.000 0.457 414 L N 2.556 123.825 121.223 0.077 0.000 2.083 414 L HA 0.177 4.516 4.340 -0.001 0.000 0.209 414 L C 2.443 179.400 176.870 0.145 0.000 1.083 414 L CA 2.228 57.140 54.840 0.120 0.000 0.752 414 L CB -1.399 40.726 42.059 0.109 0.000 0.899 414 L HN 0.346 nan 8.230 nan 0.000 0.433 415 G N -0.776 108.087 108.800 0.105 0.000 2.421 415 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.216 415 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.216 415 G C 1.547 176.534 174.900 0.144 0.000 1.171 415 G CA 1.086 46.252 45.100 0.110 0.000 0.775 415 G HN 0.406 nan 8.290 nan 0.000 0.543 416 M N -0.295 119.394 119.600 0.150 0.000 2.132 416 M HA 0.057 4.536 4.480 -0.001 0.000 0.263 416 M C 2.741 179.255 176.300 0.357 0.000 1.065 416 M CA 1.255 56.695 55.300 0.233 0.000 1.122 416 M CB -0.325 32.375 32.600 0.166 0.000 1.365 416 M HN 0.198 nan 8.290 nan 0.000 0.411 417 M N 0.126 119.946 119.600 0.367 0.000 2.080 417 M HA -0.218 4.261 4.480 -0.001 0.000 0.260 417 M C 2.047 178.765 176.300 0.695 0.000 1.068 417 M CA 1.685 57.370 55.300 0.642 0.000 1.109 417 M CB -0.463 32.480 32.600 0.571 0.000 1.342 417 M HN 0.256 nan 8.290 nan 0.000 0.405 418 L N -0.371 121.129 121.223 0.462 0.000 2.201 418 L HA -0.180 4.160 4.340 -0.001 0.000 0.212 418 L C 2.504 179.505 176.870 0.218 0.000 1.105 418 L CA 1.026 56.099 54.840 0.387 0.000 0.775 418 L CB -0.590 41.632 42.059 0.272 0.000 0.913 418 L HN 0.310 nan 8.230 nan 0.000 0.440 419 K N -0.791 119.679 120.400 0.116 0.000 2.103 419 K HA -0.152 4.167 4.320 -0.001 0.000 0.204 419 K C 2.012 178.449 176.600 -0.272 0.000 1.052 419 K CA 1.118 57.343 56.287 -0.103 0.000 0.945 419 K CB 0.061 32.436 32.500 -0.208 0.000 0.722 419 K HN 0.385 nan 8.250 nan 0.000 0.443 420 H N -1.552 117.459 119.070 -0.098 0.000 2.547 420 H HA 0.127 4.682 4.556 -0.002 0.000 0.272 420 H C -0.281 174.557 175.328 -0.817 0.000 0.971 420 H CA 0.523 56.273 56.048 -0.498 0.000 1.245 420 H CB 0.440 29.787 29.762 -0.691 0.000 1.440 420 H HN 0.009 nan 8.280 nan 0.000 0.540 421 F N 0.449 120.423 119.950 0.040 0.000 2.588 421 F HA 0.270 4.796 4.527 -0.002 0.000 0.310 421 F C -0.097 175.509 175.800 -0.323 0.000 1.082 421 F CA -1.219 56.647 58.000 -0.224 0.000 0.929 421 F CB 1.617 40.303 39.000 -0.524 0.000 1.254 421 F HN -0.235 nan 8.300 nan 0.000 0.455 422 D N 1.199 121.514 120.400 -0.143 0.000 2.253 422 D HA 0.412 5.051 4.640 -0.001 0.000 0.249 422 D C -0.992 175.077 176.300 -0.386 0.000 1.049 422 D CA 0.122 54.045 54.000 -0.128 0.000 0.929 422 D CB 1.524 42.307 40.800 -0.027 0.000 1.176 422 D HN 0.151 nan 8.370 nan 0.000 0.437 423 F N 0.411 120.409 119.950 0.081 0.000 2.508 423 F HA 0.281 4.808 4.527 -0.001 0.000 0.325 423 F C 0.647 176.457 175.800 0.017 0.000 1.090 423 F CA -0.823 57.191 58.000 0.023 0.000 0.945 423 F CB 1.916 40.936 39.000 0.034 0.000 1.156 423 F HN 0.115 nan 8.300 nan 0.000 0.463 424 E N 1.517 121.820 120.200 0.171 0.000 2.224 424 E HA 0.154 4.504 4.350 -0.001 0.000 0.265 424 E C -1.600 175.107 176.600 0.178 0.000 0.878 424 E CA -0.713 55.766 56.400 0.131 0.000 0.759 424 E CB 1.441 31.180 29.700 0.066 0.000 1.164 424 E HN 0.557 nan 8.360 nan 0.000 0.414 425 D N 3.770 124.265 120.400 0.158 0.000 2.558 425 D HA -0.031 4.608 4.640 -0.001 0.000 0.221 425 D C 0.994 177.355 176.300 0.102 0.000 1.143 425 D CA -0.045 54.046 54.000 0.152 0.000 1.010 425 D CB 0.023 40.895 40.800 0.121 0.000 1.068 425 D HN 0.577 nan 8.370 nan 0.000 0.511 426 H N 0.767 119.840 119.070 0.006 0.000 2.524 426 H HA -0.058 4.497 4.556 -0.002 0.000 0.282 426 H C 1.052 176.374 175.328 -0.009 0.000 1.016 426 H CA 1.376 57.417 56.048 -0.012 0.000 1.270 426 H CB -0.568 29.169 29.762 -0.042 0.000 1.394 426 H HN 0.314 nan 8.280 nan 0.000 0.568 427 T N -2.394 111.861 114.554 -0.498 0.000 3.069 427 T HA 0.028 4.377 4.350 -0.001 0.000 0.252 427 T C 0.594 175.236 174.700 -0.097 0.000 1.053 427 T CA 0.080 61.996 62.100 -0.307 0.000 0.964 427 T CB -0.538 68.121 68.868 -0.348 0.000 1.005 427 T HN 0.311 nan 8.240 nan 0.000 0.532 428 N N 1.364 120.044 118.700 -0.034 0.000 2.688 428 N HA -0.234 4.505 4.740 -0.001 0.000 0.258 428 N C -0.581 174.957 175.510 0.047 0.000 1.016 428 N CA 0.155 53.215 53.050 0.017 0.000 0.747 428 N CB -2.283 36.200 38.487 -0.007 0.000 0.895 428 N HN 0.782 nan 8.380 nan 0.000 0.543 429 Y N 0.771 121.068 120.300 -0.004 0.000 2.805 429 Y HA 0.068 4.617 4.550 -0.002 0.000 0.331 429 Y C 0.773 176.699 175.900 0.044 0.000 1.241 429 Y CA 0.256 58.377 58.100 0.035 0.000 1.546 429 Y CB 0.401 38.967 38.460 0.176 0.000 1.248 429 Y HN 0.350 nan 8.280 nan 0.000 0.559 430 E N 6.858 126.647 120.200 -0.685 0.000 2.115 430 E HA 0.242 4.591 4.350 -0.001 0.000 0.282 430 E C -1.167 174.798 176.600 -1.057 0.000 0.987 430 E CA -1.063 54.971 56.400 -0.611 0.000 0.797 430 E CB 0.581 30.083 29.700 -0.331 0.000 1.086 430 E HN 0.742 nan 8.360 nan 0.000 0.397 431 L N 5.007 125.781 121.223 -0.749 0.000 2.601 431 L HA 0.058 4.397 4.340 -0.001 0.000 0.277 431 L C -0.774 175.826 176.870 -0.450 0.000 1.219 431 L CA 1.088 55.522 54.840 -0.678 0.000 0.915 431 L CB 0.503 42.228 42.059 -0.556 0.000 1.160 431 L HN 0.522 nan 8.230 nan 0.000 0.494 432 D N 5.631 125.833 120.400 -0.329 0.000 2.476 432 D HA 0.276 4.915 4.640 -0.001 0.000 0.251 432 D C -0.823 175.364 176.300 -0.187 0.000 1.291 432 D CA -0.241 53.635 54.000 -0.207 0.000 0.939 432 D CB 0.671 41.391 40.800 -0.135 0.000 1.221 432 D HN 0.466 nan 8.370 nan 0.000 0.567 433 I N 3.507 123.937 120.570 -0.233 0.000 2.301 433 I HA 0.180 4.349 4.170 -0.001 0.000 0.292 433 I C 0.745 176.780 176.117 -0.137 0.000 1.046 433 I CA -0.581 60.580 61.300 -0.231 0.000 1.282 433 I CB 0.885 38.650 38.000 -0.392 0.000 1.409 433 I HN 0.095 nan 8.210 nan 0.000 0.484 434 K N 7.040 127.380 120.400 -0.099 0.000 2.249 434 K HA 0.284 4.603 4.320 -0.001 0.000 0.280 434 K C -0.485 176.097 176.600 -0.030 0.000 1.033 434 K CA -0.341 55.912 56.287 -0.057 0.000 0.946 434 K CB 0.816 33.287 32.500 -0.049 0.000 1.005 434 K HN 0.517 nan 8.250 nan 0.000 0.469 435 E N 2.813 123.004 120.200 -0.014 0.000 2.158 435 E HA 0.166 4.516 4.350 -0.001 0.000 0.271 435 E C -0.299 176.312 176.600 0.018 0.000 0.911 435 E CA -0.551 55.855 56.400 0.011 0.000 0.767 435 E CB 1.988 31.697 29.700 0.014 0.000 1.120 435 E HN 0.846 nan 8.360 nan 0.000 0.405 436 T N -0.944 113.629 114.554 0.033 0.000 2.101 436 T HA 0.183 4.532 4.350 -0.001 0.000 0.186 436 T C 1.391 176.121 174.700 0.050 0.000 0.743 436 T CA -0.577 61.546 62.100 0.038 0.000 1.232 436 T CB -0.511 68.382 68.868 0.043 0.000 2.686 436 T HN 0.439 nan 8.240 nan 0.000 0.449 437 L N -0.453 120.805 121.223 0.058 0.000 2.395 437 L HA 0.380 4.719 4.340 -0.001 0.000 0.218 437 L C 1.123 178.032 176.870 0.064 0.000 1.130 437 L CA 0.677 55.552 54.840 0.058 0.000 0.826 437 L CB -0.633 41.455 42.059 0.048 0.000 0.941 437 L HN 0.633 nan 8.230 nan 0.000 0.451 438 T N -0.518 114.077 114.554 0.069 0.000 2.724 438 T HA 0.630 4.980 4.350 -0.001 0.000 0.274 438 T C -0.924 173.833 174.700 0.094 0.000 0.984 438 T CA -0.705 61.447 62.100 0.087 0.000 1.024 438 T CB 1.213 70.134 68.868 0.088 0.000 1.320 438 T HN 0.108 nan 8.240 nan 0.000 0.555 439 L N 1.653 122.962 121.223 0.144 0.000 2.362 439 L HA 0.701 5.041 4.340 -0.001 0.000 0.271 439 L C -0.540 176.450 176.870 0.199 0.000 1.002 439 L CA -0.901 54.045 54.840 0.176 0.000 0.818 439 L CB 2.044 44.252 42.059 0.247 0.000 1.298 439 L HN 0.584 nan 8.230 nan 0.000 0.420 440 K N 3.668 124.086 120.400 0.030 0.000 2.501 440 K HA 0.472 4.791 4.320 -0.001 0.000 0.252 440 K C -2.744 173.615 176.600 -0.403 0.000 0.934 440 K CA -1.595 54.558 56.287 -0.223 0.000 0.797 440 K CB 2.948 35.365 32.500 -0.138 0.000 1.270 440 K HN 0.145 nan 8.250 nan 0.000 0.431 441 P HA 0.061 nan 4.420 nan 0.000 0.268 441 P C -0.942 176.222 177.300 -0.227 0.000 1.541 441 P CA -0.029 62.738 63.100 -0.556 0.000 1.093 441 P CB 0.379 31.550 31.700 -0.882 0.000 1.551 442 E N 2.615 122.750 120.200 -0.108 0.000 2.415 442 E HA 0.242 4.591 4.350 -0.001 0.000 0.263 442 E C 1.179 177.814 176.600 0.058 0.000 0.995 442 E CA 0.469 56.845 56.400 -0.041 0.000 0.915 442 E CB -0.289 29.393 29.700 -0.030 0.000 0.951 442 E HN 0.678 nan 8.360 nan 0.000 0.449 443 G N 4.040 112.837 108.800 -0.004 0.000 2.162 443 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.260 443 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.260 443 G C -0.082 174.726 174.900 -0.154 0.000 0.976 443 G CA 0.119 45.227 45.100 0.014 0.000 0.655 443 G HN 0.556 nan 8.290 nan 0.000 0.533 444 F N 2.272 121.832 119.950 -0.649 0.000 2.541 444 F HA 0.499 5.025 4.527 -0.001 0.000 0.378 444 F C 0.577 176.071 175.800 -0.509 0.000 1.068 444 F CA -0.735 56.594 58.000 -1.119 0.000 1.199 444 F CB 0.721 39.119 39.000 -1.004 0.000 1.091 444 F HN 0.593 nan 8.300 nan 0.000 0.555 445 V N 5.871 125.390 119.914 -0.659 0.000 2.962 445 V HA 0.913 5.032 4.120 -0.001 0.000 0.313 445 V C -0.817 175.029 176.094 -0.412 0.000 1.099 445 V CA -0.567 61.457 62.300 -0.460 0.000 0.971 445 V CB 1.022 32.749 31.823 -0.159 0.000 1.028 445 V HN 0.927 nan 8.190 nan 0.000 0.430 446 V N 0.108 119.866 119.914 -0.260 0.000 3.181 446 V HA 0.744 4.863 4.120 -0.001 0.000 0.308 446 V C -0.852 175.146 176.094 -0.159 0.000 1.214 446 V CA -1.060 61.195 62.300 -0.075 0.000 1.053 446 V CB 2.154 33.861 31.823 -0.193 0.000 1.069 446 V HN 1.009 nan 8.190 nan 0.000 0.441 447 K N 1.094 121.386 120.400 -0.181 0.000 2.221 447 K HA 0.868 5.187 4.320 -0.001 0.000 0.258 447 K C -0.614 175.825 176.600 -0.269 0.000 0.944 447 K CA -0.308 55.784 56.287 -0.324 0.000 0.823 447 K CB 2.128 34.407 32.500 -0.369 0.000 1.113 447 K HN 1.166 nan 8.250 nan 0.000 0.431 448 A N 2.781 125.353 122.820 -0.414 0.000 2.331 448 A HA 0.390 4.709 4.320 -0.001 0.000 0.320 448 A C -0.977 176.449 177.584 -0.264 0.000 1.138 448 A CA -0.642 51.070 52.037 -0.541 0.000 0.790 448 A CB 0.782 19.210 19.000 -0.954 0.000 1.206 448 A HN 0.695 nan 8.150 nan 0.000 0.470 449 K N 2.122 122.430 120.400 -0.153 0.000 2.265 449 K HA 0.422 4.741 4.320 -0.001 0.000 0.267 449 K C -0.035 176.625 176.600 0.100 0.000 0.994 449 K CA -0.202 56.075 56.287 -0.018 0.000 0.860 449 K CB 1.071 33.543 32.500 -0.046 0.000 1.099 449 K HN 0.662 nan 8.250 nan 0.000 0.448 450 S N 3.323 119.119 115.700 0.159 0.000 2.549 450 S HA 0.072 4.541 4.470 -0.001 0.000 0.283 450 S C 0.520 175.085 174.600 -0.058 0.000 1.320 450 S CA -0.088 58.145 58.200 0.056 0.000 1.058 450 S CB 0.527 63.764 63.200 0.061 0.000 0.882 450 S HN 0.697 nan 8.310 nan 0.000 0.498 451 K N 2.660 122.971 120.400 -0.149 0.000 2.487 451 K HA 0.097 4.416 4.320 -0.001 0.000 0.192 451 K C -0.054 176.491 176.600 -0.092 0.000 1.027 451 K CA -0.069 56.153 56.287 -0.110 0.000 1.054 451 K CB -0.001 32.419 32.500 -0.133 0.000 0.824 451 K HN 0.551 nan 8.250 nan 0.000 0.510 452 K N 0.709 121.056 120.400 -0.088 0.000 3.148 452 K HA -0.192 4.127 4.320 -0.001 0.000 0.267 452 K C -0.626 175.951 176.600 -0.038 0.000 0.996 452 K CA 0.845 57.102 56.287 -0.049 0.000 0.737 452 K CB -2.100 30.382 32.500 -0.031 0.000 1.308 452 K HN 0.324 nan 8.250 nan 0.000 0.470 453 I N 2.203 122.756 120.570 -0.028 0.000 2.339 453 I HA 0.196 4.365 4.170 -0.001 0.000 0.290 453 I C -1.527 174.642 176.117 0.088 0.000 0.994 453 I CA -2.222 59.071 61.300 -0.012 0.000 1.191 453 I CB 1.282 39.196 38.000 -0.142 0.000 1.343 453 I HN -0.083 nan 8.210 nan 0.000 0.458 454 P HA 0.133 nan 4.420 nan 0.000 0.269 454 P C -0.907 176.444 177.300 0.086 0.000 1.215 454 P CA -0.359 62.766 63.100 0.042 0.000 0.780 454 P CB 1.146 32.856 31.700 0.016 0.000 0.898 455 L N 1.469 122.703 121.223 0.018 0.000 2.334 455 L HA 0.737 5.076 4.340 -0.001 0.000 0.273 455 L C 0.415 177.279 176.870 -0.009 0.000 1.013 455 L CA -0.366 54.468 54.840 -0.010 0.000 0.816 455 L CB 1.574 43.544 42.059 -0.150 0.000 1.278 455 L HN 0.554 nan 8.230 nan 0.000 0.431 456 G N 1.417 110.218 108.800 0.002 0.000 2.511 456 G HA2 0.523 4.483 3.960 -0.001 0.000 0.316 456 G HA3 0.523 4.483 3.960 -0.001 0.000 0.316 456 G C -0.054 174.841 174.900 -0.009 0.000 1.210 456 G CA -0.336 44.766 45.100 0.003 0.000 0.969 456 G HN 0.955 nan 8.290 nan 0.000 0.492 457 G N 0.000 108.798 108.800 -0.003 0.000 5.446 457 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 457 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 457 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 457 G HN 0.000 nan 8.290 nan 0.000 0.925