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 2p53_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYALTQGRIF TGHEFLDDHA VVIADGLIKS VCPVAELPPE IEQRSLNGAI DATA SEQUENCE LSPGFIDVQL NGCGGVQFND TAEAVSVETL EIMQKANEKS GCTNYLPTLI DATA SEQUENCE TTSDELMKQG VRVMREYLAK HPNQALGLHL EGPWLNLVKK GTHNPNFVRK DATA SEQUENCE PDAALVDFLC ENADVITKVT LAPEMVPAEV ISKLANAGIV VSAGHSNATL DATA SEQUENCE KEAKAGFRAG ITFATHLYNA MPYITGREPG LAGAILDEAD IYCGIIADGL DATA SEQUENCE HVDYANIRNA KRLKGDKLCL VTNATAPAGA NIEQFIFAGK TIYYRNGLCV DATA SEQUENCE DENGTLSGSS LTMIEGVRNL VEHCGIALDE VLRMATLYPA RAIGVEKRLG DATA SEQUENCE TLAAGKVANL TAFTPDFKIT KTIVNGNEVV TQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.377 176.300 0.128 0.000 1.140 1 M CA 0.000 55.316 55.300 0.028 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 2 Y N 0.076 120.374 120.300 -0.003 0.000 2.750 2 Y HA 0.928 5.479 4.550 0.001 0.000 0.335 2 Y C -1.962 173.937 175.900 -0.001 0.000 1.252 2 Y CA -0.643 57.456 58.100 -0.003 0.000 1.064 2 Y CB 0.946 39.404 38.460 -0.003 0.000 1.321 2 Y HN 0.882 nan 8.280 nan 0.000 0.451 3 A N 1.867 124.840 122.820 0.255 0.000 2.398 3 A HA 0.731 5.052 4.320 0.001 0.000 0.301 3 A C -1.817 175.893 177.584 0.209 0.000 1.041 3 A CA -0.859 51.263 52.037 0.142 0.000 0.711 3 A CB 1.056 20.094 19.000 0.063 0.000 1.240 3 A HN 0.779 nan 8.150 nan 0.000 0.420 4 L N 2.639 123.967 121.223 0.175 0.000 2.276 4 L HA 0.613 4.954 4.340 0.001 0.000 0.286 4 L C 0.729 177.647 176.870 0.080 0.000 1.061 4 L CA -0.147 54.775 54.840 0.136 0.000 0.807 4 L CB 1.418 43.557 42.059 0.134 0.000 1.177 4 L HN 0.948 nan 8.230 nan 0.000 0.429 5 T N -1.041 113.548 114.554 0.058 0.000 2.804 5 T HA 0.369 4.720 4.350 0.001 0.000 0.290 5 T C -0.462 174.254 174.700 0.028 0.000 1.099 5 T CA -0.856 61.270 62.100 0.043 0.000 1.011 5 T CB 1.569 70.457 68.868 0.034 0.000 1.291 5 T HN 0.572 nan 8.240 nan 0.000 0.523 6 Q N -0.349 119.466 119.800 0.025 0.000 2.453 6 Q HA -0.066 4.275 4.340 0.001 0.000 0.330 6 Q C 0.068 176.071 176.000 0.006 0.000 1.417 6 Q CA 0.770 56.581 55.803 0.013 0.000 0.902 6 Q CB -1.961 26.779 28.738 0.004 0.000 1.154 6 Q HN 1.276 nan 8.270 nan 0.000 0.395 7 G N 0.031 108.840 108.800 0.016 0.000 2.632 7 G HA2 0.457 4.417 3.960 0.001 0.000 0.292 7 G HA3 0.457 4.417 3.960 0.001 0.000 0.292 7 G C -1.169 173.748 174.900 0.029 0.000 1.465 7 G CA -1.163 43.937 45.100 0.000 0.000 0.824 7 G HN 0.100 nan 8.290 nan 0.000 0.509 8 R N 0.482 120.994 120.500 0.020 0.000 2.296 8 R HA 0.257 4.597 4.340 0.001 0.000 0.323 8 R C -0.251 176.155 176.300 0.177 0.000 1.067 8 R CA -0.034 56.127 56.100 0.103 0.000 0.946 8 R CB 0.752 31.085 30.300 0.056 0.000 0.991 8 R HN 0.358 nan 8.270 nan 0.000 0.448 9 I N 4.379 125.057 120.570 0.180 0.000 2.304 9 I HA 0.154 4.324 4.170 0.001 0.000 0.291 9 I C -0.174 176.006 176.117 0.103 0.000 1.018 9 I CA -0.490 60.882 61.300 0.120 0.000 1.260 9 I CB 0.644 38.672 38.000 0.047 0.000 1.390 9 I HN 0.442 nan 8.210 nan 0.000 0.475 10 F N 6.347 126.218 119.950 -0.131 0.000 2.371 10 F HA 0.196 4.724 4.527 0.002 0.000 0.363 10 F C 1.517 177.164 175.800 -0.256 0.000 1.122 10 F CA -0.455 57.291 58.000 -0.424 0.000 1.129 10 F CB 1.185 39.803 39.000 -0.637 0.000 1.173 10 F HN 0.600 nan 8.300 nan 0.000 0.489 11 T N 1.276 115.358 114.554 -0.787 0.000 3.088 11 T HA 0.269 4.620 4.350 0.001 0.000 0.259 11 T C 1.481 175.675 174.700 -0.842 0.000 1.122 11 T CA 0.779 62.518 62.100 -0.601 0.000 1.095 11 T CB 0.025 68.675 68.868 -0.363 0.000 0.930 11 T HN 1.192 nan 8.240 nan 0.000 0.508 12 G N 0.448 108.215 108.800 -1.722 0.000 2.278 12 G HA2 -0.187 3.774 3.960 0.001 0.000 0.210 12 G HA3 -0.187 3.774 3.960 0.001 0.000 0.210 12 G C 0.776 175.079 174.900 -0.994 0.000 1.000 12 G CA 0.263 44.584 45.100 -1.298 0.000 0.635 12 G HN 0.567 nan 8.290 nan 0.000 0.495 13 H N 1.191 119.912 119.070 -0.581 0.000 3.058 13 H HA 0.300 4.857 4.556 0.001 0.000 0.258 13 H C 0.974 176.185 175.328 -0.195 0.000 1.015 13 H CA 1.388 57.285 56.048 -0.252 0.000 1.210 13 H CB 1.149 30.813 29.762 -0.163 0.000 1.481 13 H HN 0.805 nan 8.280 nan 0.000 0.492 14 E N -0.661 119.382 120.200 -0.261 0.000 2.417 14 E HA 0.209 4.560 4.350 0.001 0.000 0.280 14 E C -1.701 174.810 176.600 -0.149 0.000 1.112 14 E CA -0.762 55.592 56.400 -0.077 0.000 0.863 14 E CB 0.829 30.526 29.700 -0.005 0.000 1.346 14 E HN -0.146 nan 8.360 nan 0.000 0.443 15 F N 1.021 121.044 119.950 0.121 0.000 2.415 15 F HA 0.440 4.968 4.527 0.001 0.000 0.348 15 F C -0.182 175.626 175.800 0.012 0.000 1.119 15 F CA -0.599 57.474 58.000 0.122 0.000 1.069 15 F CB 1.183 40.267 39.000 0.140 0.000 1.124 15 F HN 0.179 nan 8.300 nan 0.000 0.472 16 L N 4.193 125.501 121.223 0.141 0.000 2.329 16 L HA 0.472 4.812 4.340 0.001 0.000 0.279 16 L C -0.690 176.252 176.870 0.120 0.000 1.014 16 L CA -0.795 54.043 54.840 -0.003 0.000 0.814 16 L CB 1.497 43.347 42.059 -0.349 0.000 1.257 16 L HN 0.494 nan 8.230 nan 0.000 0.424 17 D N 2.159 122.663 120.400 0.175 0.000 2.252 17 D HA 0.180 4.821 4.640 0.001 0.000 0.245 17 D C -0.494 175.946 176.300 0.233 0.000 1.009 17 D CA -0.214 53.885 54.000 0.166 0.000 0.870 17 D CB 2.009 42.872 40.800 0.105 0.000 1.251 17 D HN 0.553 nan 8.370 nan 0.000 0.460 18 D N 1.126 121.606 120.400 0.134 0.000 2.800 18 D HA -0.171 4.470 4.640 0.001 0.000 0.232 18 D C -0.048 176.257 176.300 0.008 0.000 1.137 18 D CA 1.124 55.160 54.000 0.060 0.000 0.718 18 D CB -0.974 39.836 40.800 0.017 0.000 1.084 18 D HN 0.509 nan 8.370 nan 0.000 0.432 19 H N -0.942 118.140 119.070 0.020 0.000 2.812 19 H HA 0.799 5.355 4.556 0.001 0.000 0.355 19 H C -0.093 175.244 175.328 0.016 0.000 1.207 19 H CA -0.422 55.636 56.048 0.016 0.000 1.217 19 H CB 2.301 32.074 29.762 0.019 0.000 1.874 19 H HN 0.129 nan 8.280 nan 0.000 0.581 20 A N 1.080 123.987 122.820 0.145 0.000 2.520 20 A HA 0.480 4.801 4.320 0.001 0.000 0.298 20 A C -1.354 176.272 177.584 0.070 0.000 1.051 20 A CA -0.532 51.556 52.037 0.084 0.000 0.690 20 A CB 1.446 20.474 19.000 0.047 0.000 1.281 20 A HN 0.289 nan 8.150 nan 0.000 0.402 21 V N 2.015 121.959 119.914 0.050 0.000 2.347 21 V HA 0.457 4.578 4.120 0.001 0.000 0.280 21 V C 0.003 176.087 176.094 -0.017 0.000 1.021 21 V CA -0.567 61.742 62.300 0.016 0.000 0.847 21 V CB 1.289 33.120 31.823 0.013 0.000 0.990 21 V HN 0.847 nan 8.190 nan 0.000 0.444 22 V N 7.787 127.671 119.914 -0.051 0.000 2.383 22 V HA 0.535 4.655 4.120 0.001 0.000 0.275 22 V C -0.174 175.798 176.094 -0.202 0.000 1.036 22 V CA -0.147 62.085 62.300 -0.113 0.000 0.889 22 V CB 1.119 32.897 31.823 -0.075 0.000 0.985 22 V HN 0.736 nan 8.190 nan 0.000 0.459 23 I N 7.040 127.360 120.570 -0.418 0.000 2.354 23 I HA 0.752 4.923 4.170 0.001 0.000 0.292 23 I C 0.152 176.010 176.117 -0.431 0.000 0.989 23 I CA -0.340 60.681 61.300 -0.464 0.000 1.188 23 I CB 1.631 39.237 38.000 -0.656 0.000 1.342 23 I HN 0.754 nan 8.210 nan 0.000 0.457 24 A N 3.650 126.332 122.820 -0.229 0.000 2.455 24 A HA 0.576 4.897 4.320 0.001 0.000 0.300 24 A C -0.583 176.948 177.584 -0.089 0.000 1.040 24 A CA -0.548 51.401 52.037 -0.146 0.000 0.697 24 A CB 0.870 19.807 19.000 -0.104 0.000 1.265 24 A HN 0.844 nan 8.150 nan 0.000 0.407 25 D N 1.452 121.817 120.400 -0.058 0.000 2.697 25 D HA -0.090 4.551 4.640 0.001 0.000 0.238 25 D C 1.194 177.474 176.300 -0.032 0.000 1.152 25 D CA 2.679 56.658 54.000 -0.035 0.000 0.666 25 D CB -1.215 39.566 40.800 -0.031 0.000 1.037 25 D HN 2.098 nan 8.370 nan 0.000 0.423 26 G N -1.417 107.366 108.800 -0.029 0.000 2.205 26 G HA2 -0.329 3.632 3.960 0.001 0.000 0.269 26 G HA3 -0.329 3.632 3.960 0.001 0.000 0.269 26 G C 0.323 175.205 174.900 -0.030 0.000 0.977 26 G CA 0.869 45.958 45.100 -0.018 0.000 0.652 26 G HN 0.572 nan 8.290 nan 0.000 0.539 27 L N -0.518 120.676 121.223 -0.049 0.000 2.301 27 L HA 0.635 4.976 4.340 0.001 0.000 0.264 27 L C 0.614 177.440 176.870 -0.073 0.000 1.016 27 L CA -1.427 53.384 54.840 -0.049 0.000 0.821 27 L CB 1.836 43.871 42.059 -0.040 0.000 1.346 27 L HN -0.064 nan 8.230 nan 0.000 0.429 28 I N 1.662 122.196 120.570 -0.060 0.000 2.322 28 I HA 0.065 4.236 4.170 0.001 0.000 0.292 28 I C 1.080 177.159 176.117 -0.063 0.000 1.060 28 I CA 0.071 61.329 61.300 -0.070 0.000 1.309 28 I CB 1.205 39.174 38.000 -0.051 0.000 1.415 28 I HN 0.688 nan 8.210 nan 0.000 0.492 29 K N 4.552 124.905 120.400 -0.077 0.000 2.007 29 K HA -0.057 4.264 4.320 0.001 0.000 0.206 29 K C 0.454 177.029 176.600 -0.041 0.000 1.047 29 K CA 1.135 57.386 56.287 -0.060 0.000 0.937 29 K CB 0.298 32.755 32.500 -0.071 0.000 0.718 29 K HN 0.770 nan 8.250 nan 0.000 0.438 30 S N -1.586 114.090 115.700 -0.039 0.000 2.567 30 S HA 0.420 4.891 4.470 0.001 0.000 0.270 30 S C -1.222 173.375 174.600 -0.005 0.000 1.152 30 S CA -1.187 57.002 58.200 -0.018 0.000 0.835 30 S CB 2.229 65.423 63.200 -0.010 0.000 1.115 30 S HN -0.135 nan 8.310 nan 0.000 0.459 31 V N 1.080 121.002 119.914 0.014 0.000 2.419 31 V HA 0.675 4.796 4.120 0.001 0.000 0.287 31 V C -0.466 175.699 176.094 0.119 0.000 1.017 31 V CA -0.290 62.036 62.300 0.044 0.000 0.844 31 V CB 0.097 31.917 31.823 -0.005 0.000 1.011 31 V HN 1.223 nan 8.190 nan 0.000 0.429 32 C N 4.261 123.678 119.300 0.194 0.000 3.332 32 C HA 0.538 4.999 4.460 0.001 0.000 0.329 32 C C -2.828 172.184 174.990 0.037 0.000 1.434 32 C CA -1.344 57.817 59.018 0.237 0.000 1.314 32 C CB 2.781 30.567 27.740 0.076 0.000 1.664 32 C HN 0.548 nan 8.230 nan 0.000 0.457 33 P HA -0.012 nan 4.420 nan 0.000 0.261 33 P C 0.673 177.830 177.300 -0.238 0.000 1.173 33 P CA 0.733 63.484 63.100 -0.581 0.000 0.760 33 P CB 0.433 31.915 31.700 -0.363 0.000 0.783 34 V N 4.259 124.057 119.914 -0.194 0.000 2.568 34 V HA -0.275 3.845 4.120 0.001 0.000 0.253 34 V C 1.846 177.901 176.094 -0.065 0.000 1.072 34 V CA 2.607 64.860 62.300 -0.079 0.000 1.084 34 V CB -1.148 30.648 31.823 -0.045 0.000 0.676 34 V HN 0.655 nan 8.190 nan 0.000 0.469 35 A N 0.160 122.929 122.820 -0.084 0.000 2.172 35 A HA -0.128 4.192 4.320 0.001 0.000 0.216 35 A C 1.992 179.548 177.584 -0.047 0.000 1.154 35 A CA 1.289 53.291 52.037 -0.058 0.000 0.701 35 A CB -0.393 18.572 19.000 -0.060 0.000 0.789 35 A HN 0.880 nan 8.150 nan 0.000 0.465 36 E N -0.408 119.761 120.200 -0.053 0.000 2.465 36 E HA 0.250 4.601 4.350 0.001 0.000 0.195 36 E C -0.331 176.254 176.600 -0.025 0.000 1.028 36 E CA -0.428 55.950 56.400 -0.036 0.000 0.899 36 E CB -0.143 29.535 29.700 -0.037 0.000 1.032 36 E HN 0.476 nan 8.360 nan 0.000 0.468 37 L N 2.823 124.032 121.223 -0.023 0.000 2.360 37 L HA 0.320 4.661 4.340 0.001 0.000 0.276 37 L C -1.911 174.954 176.870 -0.009 0.000 1.121 37 L CA -1.967 52.865 54.840 -0.013 0.000 0.845 37 L CB 0.490 42.544 42.059 -0.008 0.000 1.143 37 L HN 0.053 nan 8.230 nan 0.000 0.452 38 P HA 0.090 nan 4.420 nan 0.000 0.269 38 P C -2.458 174.841 177.300 -0.001 0.000 1.217 38 P CA -0.649 62.448 63.100 -0.005 0.000 0.783 38 P CB -0.014 31.683 31.700 -0.005 0.000 0.898 39 P HA 0.138 nan 4.420 nan 0.000 0.277 39 P C -0.179 177.124 177.300 0.005 0.000 1.240 39 P CA 0.027 63.127 63.100 0.001 0.000 0.798 39 P CB 0.391 32.091 31.700 -0.001 0.000 0.979 40 E N -0.875 119.329 120.200 0.007 0.000 3.916 40 E HA -0.186 4.165 4.350 0.001 0.000 0.331 40 E C 0.486 177.096 176.600 0.017 0.000 0.729 40 E CA 0.441 56.847 56.400 0.010 0.000 1.222 40 E CB -1.400 28.305 29.700 0.007 0.000 1.633 40 E HN 0.451 nan 8.360 nan 0.000 0.437 41 I N 1.270 121.852 120.570 0.020 0.000 2.598 41 I HA 0.077 4.248 4.170 0.001 0.000 0.284 41 I C 0.749 176.894 176.117 0.047 0.000 1.140 41 I CA -0.077 61.243 61.300 0.033 0.000 1.420 41 I CB -0.035 37.983 38.000 0.029 0.000 1.387 41 I HN 0.131 nan 8.210 nan 0.000 0.553 42 E N 6.324 126.561 120.200 0.062 0.000 2.493 42 E HA 0.056 4.407 4.350 0.001 0.000 0.255 42 E C -0.899 175.752 176.600 0.086 0.000 0.999 42 E CA -0.192 56.244 56.400 0.059 0.000 0.934 42 E CB 0.142 29.874 29.700 0.055 0.000 0.940 42 E HN 0.704 nan 8.360 nan 0.000 0.473 43 Q N 3.067 122.899 119.800 0.053 0.000 2.271 43 Q HA 0.314 4.654 4.340 0.001 0.000 0.258 43 Q C -0.566 175.453 176.000 0.032 0.000 0.936 43 Q CA -0.976 54.863 55.803 0.061 0.000 0.909 43 Q CB 1.470 30.231 28.738 0.038 0.000 1.253 43 Q HN 0.376 nan 8.270 nan 0.000 0.440 44 R N 1.560 122.086 120.500 0.044 0.000 2.215 44 R HA 0.256 4.597 4.340 0.001 0.000 0.336 44 R C -0.337 175.967 176.300 0.006 0.000 0.996 44 R CA -0.387 55.703 56.100 -0.017 0.000 0.847 44 R CB 1.382 31.631 30.300 -0.085 0.000 1.127 44 R HN 0.480 nan 8.270 nan 0.000 0.465 45 S N 2.688 118.383 115.700 -0.007 0.000 2.528 45 S HA 0.168 4.638 4.470 0.001 0.000 0.277 45 S C 1.369 175.963 174.600 -0.009 0.000 1.297 45 S CA -0.499 57.699 58.200 -0.003 0.000 1.052 45 S CB 0.443 63.638 63.200 -0.008 0.000 0.917 45 S HN 0.600 nan 8.310 nan 0.000 0.492 46 L N 4.007 125.227 121.223 -0.006 0.000 2.509 46 L HA 0.230 4.570 4.340 0.001 0.000 0.222 46 L C 0.973 177.827 176.870 -0.027 0.000 1.123 46 L CA 0.063 54.893 54.840 -0.017 0.000 0.856 46 L CB -0.723 41.327 42.059 -0.016 0.000 0.985 46 L HN 0.847 nan 8.230 nan 0.000 0.456 47 N N 0.920 119.608 118.700 -0.021 0.000 2.714 47 N HA -0.224 4.517 4.740 0.001 0.000 0.253 47 N C 0.904 176.393 175.510 -0.034 0.000 1.024 47 N CA 0.879 53.915 53.050 -0.023 0.000 0.726 47 N CB -0.905 37.569 38.487 -0.022 0.000 0.908 47 N HN 0.553 nan 8.380 nan 0.000 0.542 48 G N -2.160 106.618 108.800 -0.036 0.000 2.212 48 G HA2 -0.177 3.784 3.960 0.001 0.000 0.266 48 G HA3 -0.177 3.784 3.960 0.001 0.000 0.266 48 G C 0.470 175.320 174.900 -0.084 0.000 0.978 48 G CA 0.756 45.825 45.100 -0.052 0.000 0.632 48 G HN 1.366 nan 8.290 nan 0.000 0.537 49 A N -0.026 122.740 122.820 -0.090 0.000 2.425 49 A HA 0.633 4.954 4.320 0.001 0.000 0.242 49 A C 0.694 178.155 177.584 -0.205 0.000 1.077 49 A CA 0.144 52.090 52.037 -0.152 0.000 0.781 49 A CB 0.259 19.189 19.000 -0.117 0.000 1.020 49 A HN 0.796 nan 8.150 nan 0.000 0.494 50 I N 1.749 122.077 120.570 -0.402 0.000 2.441 50 I HA 0.125 4.296 4.170 0.001 0.000 0.287 50 I C 0.018 175.919 176.117 -0.360 0.000 1.049 50 I CA -0.055 60.994 61.300 -0.419 0.000 1.381 50 I CB 0.795 38.345 38.000 -0.750 0.000 1.409 50 I HN 0.448 nan 8.210 nan 0.000 0.523 51 L N 6.782 127.945 121.223 -0.099 0.000 2.313 51 L HA 0.547 4.888 4.340 0.001 0.000 0.283 51 L C -0.406 176.508 176.870 0.074 0.000 1.013 51 L CA 0.250 55.076 54.840 -0.023 0.000 0.816 51 L CB 1.474 43.541 42.059 0.013 0.000 1.236 51 L HN 0.700 nan 8.230 nan 0.000 0.419 52 S N 6.990 122.751 115.700 0.102 0.000 2.588 52 S HA 0.764 5.235 4.470 0.001 0.000 0.275 52 S C -2.874 171.788 174.600 0.103 0.000 1.130 52 S CA -1.210 57.112 58.200 0.203 0.000 0.855 52 S CB 2.396 65.817 63.200 0.369 0.000 1.116 52 S HN 0.491 nan 8.310 nan 0.000 0.472 53 P HA 0.211 nan 4.420 nan 0.000 0.270 53 P C 0.310 177.609 177.300 -0.001 0.000 1.223 53 P CA 0.104 63.232 63.100 0.047 0.000 0.785 53 P CB -0.166 31.567 31.700 0.054 0.000 0.923 54 G N 1.584 110.356 108.800 -0.046 0.000 2.432 54 G HA2 0.201 4.162 3.960 0.001 0.000 0.239 54 G HA3 0.201 4.162 3.960 0.001 0.000 0.239 54 G C -0.301 174.598 174.900 -0.002 0.000 1.291 54 G CA -0.334 44.687 45.100 -0.132 0.000 0.863 54 G HN 0.203 nan 8.290 nan 0.000 0.560 55 F N 0.459 120.450 119.950 0.068 0.000 2.553 55 F HA 0.296 4.824 4.527 0.001 0.000 0.356 55 F C 1.031 176.864 175.800 0.055 0.000 1.142 55 F CA -0.730 57.301 58.000 0.052 0.000 1.322 55 F CB 0.480 39.499 39.000 0.032 0.000 1.126 55 F HN 0.165 nan 8.300 nan 0.000 0.599 56 I N 2.498 123.222 120.570 0.258 0.000 2.411 56 I HA 0.180 4.351 4.170 0.001 0.000 0.284 56 I C -0.725 175.480 176.117 0.147 0.000 1.012 56 I CA -0.678 60.721 61.300 0.166 0.000 1.119 56 I CB 1.511 39.579 38.000 0.114 0.000 1.261 56 I HN 0.360 nan 8.210 nan 0.000 0.448 57 D N 6.117 126.610 120.400 0.155 0.000 2.412 57 D HA 0.188 4.829 4.640 0.001 0.000 0.224 57 D C 0.779 177.160 176.300 0.136 0.000 1.093 57 D CA -0.373 53.709 54.000 0.138 0.000 0.850 57 D CB 1.839 42.715 40.800 0.126 0.000 1.046 57 D HN 0.382 nan 8.370 nan 0.000 0.507 58 V N 1.865 121.840 119.914 0.102 0.000 3.646 58 V HA 0.198 4.319 4.120 0.001 0.000 0.277 58 V C 0.355 176.531 176.094 0.138 0.000 1.274 58 V CA 0.100 62.426 62.300 0.043 0.000 1.164 58 V CB -0.842 30.930 31.823 -0.084 0.000 0.926 58 V HN 0.534 nan 8.190 nan 0.000 0.442 59 Q N 0.793 120.713 119.800 0.201 0.000 2.709 59 Q HA 0.582 4.922 4.340 0.001 0.000 0.232 59 Q C -2.028 174.071 176.000 0.165 0.000 0.856 59 Q CA -0.506 55.457 55.803 0.267 0.000 0.788 59 Q CB 1.801 30.715 28.738 0.292 0.000 1.386 59 Q HN 0.435 nan 8.270 nan 0.000 0.453 60 L N 4.250 125.558 121.223 0.142 0.000 2.491 60 L HA 0.508 4.849 4.340 0.001 0.000 0.267 60 L C -0.468 176.427 176.870 0.041 0.000 0.971 60 L CA -0.066 54.814 54.840 0.067 0.000 0.857 60 L CB 1.539 43.621 42.059 0.040 0.000 1.226 60 L HN 0.652 nan 8.230 nan 0.000 0.408 61 N N 2.936 121.636 118.700 -0.001 0.000 2.333 61 N HA 0.232 4.973 4.740 0.001 0.000 0.178 61 N C 0.562 175.985 175.510 -0.146 0.000 1.018 61 N CA 0.893 53.915 53.050 -0.047 0.000 0.882 61 N CB 0.784 39.216 38.487 -0.092 0.000 0.984 61 N HN 0.688 nan 8.380 nan 0.000 0.434 62 G N -0.343 108.338 108.800 -0.198 0.000 2.451 62 G HA2 0.470 4.431 3.960 0.001 0.000 0.292 62 G HA3 0.470 4.431 3.960 0.001 0.000 0.292 62 G C -1.599 173.137 174.900 -0.274 0.000 1.427 62 G CA -0.327 44.629 45.100 -0.241 0.000 0.792 62 G HN 0.370 nan 8.290 nan 0.000 0.498 63 C N -2.827 116.307 119.300 -0.277 0.000 3.034 63 C HA 0.766 5.226 4.460 0.001 0.000 0.336 63 C C 1.161 176.012 174.990 -0.231 0.000 1.304 63 C CA 0.186 59.044 59.018 -0.266 0.000 1.197 63 C CB 1.084 28.675 27.740 -0.249 0.000 1.373 63 C HN 2.991 nan 8.230 nan 0.000 0.459 64 G N 0.108 108.784 108.800 -0.205 0.000 2.225 64 G HA2 0.332 4.293 3.960 0.001 0.000 0.267 64 G HA3 0.332 4.293 3.960 0.001 0.000 0.267 64 G C 1.777 176.583 174.900 -0.156 0.000 1.024 64 G CA 1.586 46.589 45.100 -0.161 0.000 0.784 64 G HN 3.399 nan 8.290 nan 0.000 0.507 65 G N -3.149 105.529 108.800 -0.202 0.000 2.179 65 G HA2 0.099 4.059 3.960 0.001 0.000 0.260 65 G HA3 0.099 4.059 3.960 0.001 0.000 0.260 65 G C 0.894 175.697 174.900 -0.162 0.000 0.977 65 G CA 1.480 46.470 45.100 -0.183 0.000 0.641 65 G HN 2.383 nan 8.290 nan 0.000 0.533 66 V N -4.075 115.736 119.914 -0.171 0.000 3.074 66 V HA 0.942 5.063 4.120 0.001 0.000 0.314 66 V C -0.575 175.423 176.094 -0.159 0.000 1.117 66 V CA -1.209 61.016 62.300 -0.125 0.000 1.014 66 V CB 2.139 33.921 31.823 -0.069 0.000 1.057 66 V HN 0.247 nan 8.190 nan 0.000 0.438 67 Q N 1.325 121.062 119.800 -0.106 0.000 2.375 67 Q HA 0.470 4.810 4.340 0.001 0.000 0.271 67 Q C -1.634 174.366 176.000 -0.000 0.000 1.074 67 Q CA -0.317 55.415 55.803 -0.118 0.000 0.808 67 Q CB 2.885 31.525 28.738 -0.163 0.000 1.327 67 Q HN 0.921 nan 8.270 nan 0.000 0.441 68 F N 3.429 123.306 119.950 -0.123 0.000 2.640 68 F HA 0.341 4.868 4.527 0.001 0.000 0.331 68 F C -0.637 175.128 175.800 -0.058 0.000 1.200 68 F CA -0.013 57.943 58.000 -0.073 0.000 1.278 68 F CB -0.033 38.935 39.000 -0.054 0.000 1.571 68 F HN 0.343 nan 8.300 nan 0.000 0.576 69 N N 0.753 119.366 118.700 -0.144 0.000 3.020 69 N HA 0.167 4.908 4.740 0.001 0.000 0.248 69 N C -0.281 175.177 175.510 -0.088 0.000 1.480 69 N CA -0.097 52.895 53.050 -0.097 0.000 0.874 69 N CB 1.734 40.284 38.487 0.106 0.000 1.433 69 N HN 0.129 nan 8.380 nan 0.000 0.530 70 D N -0.795 119.557 120.400 -0.079 0.000 3.737 70 D HA -0.206 4.435 4.640 0.001 0.000 0.202 70 D C 0.196 176.419 176.300 -0.128 0.000 1.425 70 D CA 2.672 56.618 54.000 -0.090 0.000 2.310 70 D CB -0.852 39.950 40.800 0.004 0.000 1.268 70 D HN 0.727 nan 8.370 nan 0.000 0.410 71 T N -3.508 110.974 114.554 -0.121 0.000 2.916 71 T HA 0.777 5.128 4.350 0.001 0.000 0.292 71 T C 0.977 175.595 174.700 -0.136 0.000 1.055 71 T CA -0.159 61.874 62.100 -0.111 0.000 1.009 71 T CB 2.053 70.880 68.868 -0.068 0.000 1.118 71 T HN 0.227 nan 8.240 nan 0.000 0.497 72 A N 0.680 123.435 122.820 -0.109 0.000 2.015 72 A HA 0.024 4.345 4.320 0.001 0.000 0.219 72 A C 1.919 179.451 177.584 -0.086 0.000 1.163 72 A CA 1.463 53.437 52.037 -0.104 0.000 0.646 72 A CB -0.917 18.041 19.000 -0.070 0.000 0.806 72 A HN 0.899 nan 8.150 nan 0.000 0.448 73 E N 0.137 120.297 120.200 -0.067 0.000 2.072 73 E HA 0.035 4.385 4.350 0.001 0.000 0.191 73 E C 2.110 178.679 176.600 -0.051 0.000 0.985 73 E CA 1.339 57.712 56.400 -0.045 0.000 0.801 73 E CB -0.414 29.267 29.700 -0.031 0.000 0.750 73 E HN 0.568 nan 8.360 nan 0.000 0.452 74 A N 0.498 123.270 122.820 -0.080 0.000 2.021 74 A HA 0.035 4.356 4.320 0.001 0.000 0.216 74 A C 1.169 178.661 177.584 -0.153 0.000 1.163 74 A CA 0.174 52.162 52.037 -0.082 0.000 0.676 74 A CB 0.139 19.090 19.000 -0.082 0.000 0.818 74 A HN 0.088 nan 8.150 nan 0.000 0.453 75 V N 2.727 122.461 119.914 -0.300 0.000 2.149 75 V HA 0.271 4.392 4.120 0.001 0.000 0.245 75 V C 0.245 176.218 176.094 -0.201 0.000 1.349 75 V CA 0.484 62.411 62.300 -0.621 0.000 1.289 75 V CB -1.247 30.192 31.823 -0.639 0.000 1.401 75 V HN 0.586 nan 8.190 nan 0.000 0.501 76 S N 2.007 117.755 115.700 0.080 0.000 2.661 76 S HA 0.507 4.978 4.470 0.001 0.000 0.285 76 S C 0.535 175.312 174.600 0.295 0.000 1.138 76 S CA -0.064 58.242 58.200 0.176 0.000 0.855 76 S CB 1.818 65.075 63.200 0.094 0.000 1.136 76 S HN 0.126 nan 8.310 nan 0.000 0.484 77 V N 0.908 120.956 119.914 0.223 0.000 2.343 77 V HA -0.125 3.996 4.120 0.001 0.000 0.247 77 V C 2.347 178.557 176.094 0.193 0.000 1.051 77 V CA 2.693 65.139 62.300 0.243 0.000 1.036 77 V CB -0.947 31.020 31.823 0.241 0.000 0.654 77 V HN 1.063 nan 8.190 nan 0.000 0.451 78 E N -0.606 119.682 120.200 0.145 0.000 2.118 78 E HA -0.232 4.119 4.350 0.001 0.000 0.195 78 E C 2.104 178.755 176.600 0.084 0.000 0.992 78 E CA 1.958 58.419 56.400 0.102 0.000 0.804 78 E CB -0.258 29.487 29.700 0.075 0.000 0.741 78 E HN 0.697 nan 8.360 nan 0.000 0.458 79 T N 1.214 115.836 114.554 0.113 0.000 2.708 79 T HA -0.142 4.208 4.350 0.001 0.000 0.266 79 T C 1.690 176.420 174.700 0.050 0.000 1.037 79 T CA 0.961 63.125 62.100 0.107 0.000 1.146 79 T CB -0.177 68.828 68.868 0.228 0.000 0.865 79 T HN 0.069 nan 8.240 nan 0.000 0.435 80 L N 1.443 122.675 121.223 0.014 0.000 2.012 80 L HA -0.090 4.250 4.340 0.001 0.000 0.210 80 L C 2.425 179.269 176.870 -0.043 0.000 1.073 80 L CA 1.698 56.434 54.840 -0.173 0.000 0.748 80 L CB -1.060 40.703 42.059 -0.493 0.000 0.891 80 L HN 0.393 nan 8.230 nan 0.000 0.431 81 E N -0.818 119.407 120.200 0.042 0.000 2.110 81 E HA -0.207 4.144 4.350 0.001 0.000 0.193 81 E C 2.320 178.920 176.600 0.000 0.000 0.988 81 E CA 1.153 57.569 56.400 0.027 0.000 0.804 81 E CB -0.148 29.559 29.700 0.012 0.000 0.745 81 E HN 0.474 nan 8.360 nan 0.000 0.458 82 I N 0.714 121.278 120.570 -0.009 0.000 2.202 82 I HA -0.273 3.898 4.170 0.001 0.000 0.242 82 I C 2.500 178.566 176.117 -0.085 0.000 1.091 82 I CA 1.108 62.387 61.300 -0.036 0.000 1.368 82 I CB -0.193 37.789 38.000 -0.030 0.000 1.058 82 I HN 0.131 nan 8.210 nan 0.000 0.410 83 M N -0.128 119.398 119.600 -0.124 0.000 2.213 83 M HA -0.249 4.232 4.480 0.001 0.000 0.263 83 M C 2.340 178.451 176.300 -0.315 0.000 1.062 83 M CA 1.660 56.805 55.300 -0.258 0.000 1.105 83 M CB -0.328 32.060 32.600 -0.352 0.000 1.385 83 M HN 0.204 nan 8.290 nan 0.000 0.417 84 Q N 0.989 120.695 119.800 -0.157 0.000 2.046 84 Q HA -0.148 4.193 4.340 0.001 0.000 0.200 84 Q C 1.814 177.782 176.000 -0.053 0.000 0.975 84 Q CA 1.619 57.393 55.803 -0.049 0.000 0.836 84 Q CB 0.006 28.812 28.738 0.113 0.000 0.896 84 Q HN 0.182 nan 8.270 nan 0.000 0.428 85 K N 0.243 120.619 120.400 -0.041 0.000 2.147 85 K HA -0.053 4.268 4.320 0.001 0.000 0.205 85 K C 1.979 178.547 176.600 -0.054 0.000 1.049 85 K CA 1.233 57.502 56.287 -0.032 0.000 0.936 85 K CB -0.661 31.826 32.500 -0.022 0.000 0.722 85 K HN 0.348 nan 8.250 nan 0.000 0.446 86 A N 2.131 124.896 122.820 -0.091 0.000 1.873 86 A HA -0.160 4.160 4.320 0.001 0.000 0.215 86 A C 1.981 179.505 177.584 -0.101 0.000 1.186 86 A CA 1.412 53.387 52.037 -0.103 0.000 0.616 86 A CB -0.411 18.505 19.000 -0.140 0.000 0.823 86 A HN 0.247 nan 8.150 nan 0.000 0.442 87 N N 0.292 118.908 118.700 -0.140 0.000 2.069 87 N HA -0.163 4.578 4.740 0.001 0.000 0.191 87 N C 1.580 177.068 175.510 -0.036 0.000 1.031 87 N CA 1.680 54.663 53.050 -0.110 0.000 0.852 87 N CB -0.544 37.840 38.487 -0.171 0.000 1.018 87 N HN 0.662 nan 8.380 nan 0.000 0.423 88 E N 0.626 120.808 120.200 -0.030 0.000 2.171 88 E HA -0.162 4.188 4.350 0.001 0.000 0.197 88 E C 1.487 178.082 176.600 -0.008 0.000 0.997 88 E CA 0.888 57.281 56.400 -0.012 0.000 0.810 88 E CB 0.042 29.740 29.700 -0.004 0.000 0.738 88 E HN 0.273 nan 8.360 nan 0.000 0.467 89 K N 0.145 120.539 120.400 -0.011 0.000 2.283 89 K HA 0.003 4.324 4.320 0.001 0.000 0.202 89 K C 1.474 178.087 176.600 0.021 0.000 1.048 89 K CA 0.587 56.874 56.287 -0.000 0.000 0.948 89 K CB 0.107 32.599 32.500 -0.013 0.000 0.742 89 K HN -0.076 nan 8.250 nan 0.000 0.458 90 S N -0.600 115.118 115.700 0.029 0.000 2.575 90 S HA 0.250 4.721 4.470 0.001 0.000 0.237 90 S C 0.961 175.650 174.600 0.147 0.000 0.975 90 S CA 0.370 58.618 58.200 0.079 0.000 0.960 90 S CB 0.663 63.900 63.200 0.062 0.000 0.822 90 S HN 0.529 nan 8.310 nan 0.000 0.472 91 G N 0.877 109.698 108.800 0.036 0.000 2.179 91 G HA2 -0.289 3.672 3.960 0.001 0.000 0.260 91 G HA3 -0.289 3.672 3.960 0.001 0.000 0.260 91 G C 0.370 175.150 174.900 -0.199 0.000 0.977 91 G CA 0.181 45.183 45.100 -0.163 0.000 0.641 91 G HN 0.627 nan 8.290 nan 0.000 0.533 92 C N 2.819 122.156 119.300 0.061 0.000 2.322 92 C HA 0.671 5.131 4.460 0.001 0.000 0.343 92 C C 2.134 177.159 174.990 0.058 0.000 1.190 92 C CA 0.861 59.951 59.018 0.120 0.000 1.704 92 C CB -0.550 27.273 27.740 0.138 0.000 2.293 92 C HN 0.736 nan 8.230 nan 0.000 0.523 93 T N 1.969 116.555 114.554 0.054 0.000 3.057 93 T HA 0.203 4.554 4.350 0.001 0.000 0.254 93 T C 0.276 175.050 174.700 0.123 0.000 1.094 93 T CA 0.246 62.384 62.100 0.064 0.000 1.088 93 T CB -0.218 68.667 68.868 0.028 0.000 0.934 93 T HN 0.732 nan 8.240 nan 0.000 0.497 94 N N 0.627 119.420 118.700 0.154 0.000 2.284 94 N HA 0.640 5.380 4.740 0.001 0.000 0.289 94 N C -1.662 174.003 175.510 0.258 0.000 1.179 94 N CA -0.996 52.154 53.050 0.168 0.000 0.774 94 N CB 1.990 40.525 38.487 0.080 0.000 1.548 94 N HN 0.449 nan 8.380 nan 0.000 0.473 95 Y N -1.352 118.930 120.300 -0.030 0.000 2.779 95 Y HA 0.665 5.216 4.550 0.001 0.000 0.340 95 Y C -2.399 173.452 175.900 -0.082 0.000 1.252 95 Y CA -1.275 56.798 58.100 -0.045 0.000 1.072 95 Y CB 0.663 39.087 38.460 -0.059 0.000 1.343 95 Y HN 0.294 nan 8.280 nan 0.000 0.450 96 L N 4.368 125.549 121.223 -0.069 0.000 2.324 96 L HA 0.544 4.885 4.340 0.001 0.000 0.274 96 L C -2.530 174.309 176.870 -0.051 0.000 1.012 96 L CA -2.526 52.213 54.840 -0.169 0.000 0.859 96 L CB 1.352 43.383 42.059 -0.046 0.000 1.224 96 L HN 0.457 nan 8.230 nan 0.000 0.429 97 P HA 0.036 nan 4.420 nan 0.000 0.264 97 P C -0.657 176.645 177.300 0.004 0.000 1.193 97 P CA 0.014 63.043 63.100 -0.118 0.000 0.763 97 P CB 0.381 31.698 31.700 -0.638 0.000 0.810 98 T N 4.731 119.335 114.554 0.083 0.000 2.788 98 T HA 0.315 4.666 4.350 0.001 0.000 0.296 98 T C -0.049 174.699 174.700 0.079 0.000 1.009 98 T CA -0.409 61.696 62.100 0.009 0.000 0.949 98 T CB 0.423 69.202 68.868 -0.147 0.000 0.946 98 T HN 0.214 nan 8.240 nan 0.000 0.453 99 L N 6.690 127.962 121.223 0.081 0.000 2.257 99 L HA 0.595 4.936 4.340 0.001 0.000 0.290 99 L C -0.069 176.767 176.870 -0.057 0.000 1.044 99 L CA -0.674 54.194 54.840 0.048 0.000 0.810 99 L CB -0.033 42.056 42.059 0.049 0.000 1.193 99 L HN 0.667 nan 8.230 nan 0.000 0.425 100 I N 0.734 121.255 120.570 -0.082 0.000 3.078 100 I HA 0.401 4.572 4.170 0.001 0.000 0.318 100 I C 0.334 176.296 176.117 -0.259 0.000 1.016 100 I CA -0.669 60.508 61.300 -0.205 0.000 1.130 100 I CB 0.853 38.575 38.000 -0.464 0.000 1.397 100 I HN 0.571 nan 8.210 nan 0.000 0.570 101 T N 2.508 116.919 114.554 -0.239 0.000 2.308 101 T HA -0.036 4.314 4.350 0.001 0.000 0.204 101 T C 0.031 174.580 174.700 -0.251 0.000 1.089 101 T CA 1.003 63.020 62.100 -0.139 0.000 1.419 101 T CB -0.938 67.965 68.868 0.059 0.000 1.041 101 T HN 0.852 nan 8.240 nan 0.000 0.458 102 T N 1.411 115.785 114.554 -0.300 0.000 2.645 102 T HA 0.595 4.946 4.350 0.001 0.000 0.300 102 T C -0.031 174.389 174.700 -0.467 0.000 1.210 102 T CA -0.260 61.450 62.100 -0.650 0.000 1.034 102 T CB 1.125 69.688 68.868 -0.508 0.000 1.537 102 T HN 0.618 nan 8.240 nan 0.000 0.492 103 S N 0.939 116.294 115.700 -0.574 0.000 2.589 103 S HA 0.193 4.664 4.470 0.001 0.000 0.265 103 S C 0.608 175.178 174.600 -0.051 0.000 1.342 103 S CA -0.006 58.165 58.200 -0.049 0.000 1.005 103 S CB 0.302 63.525 63.200 0.039 0.000 0.909 103 S HN 0.676 nan 8.310 nan 0.000 0.555 104 D N 0.846 121.254 120.400 0.013 0.000 2.117 104 D HA -0.078 4.562 4.640 0.001 0.000 0.197 104 D C 1.974 178.210 176.300 -0.107 0.000 0.987 104 D CA 1.311 55.285 54.000 -0.043 0.000 0.829 104 D CB -0.196 40.588 40.800 -0.028 0.000 0.961 104 D HN 0.629 nan 8.370 nan 0.000 0.460 105 E N 0.378 120.527 120.200 -0.084 0.000 2.051 105 E HA -0.130 4.221 4.350 0.001 0.000 0.192 105 E C 2.145 178.681 176.600 -0.106 0.000 0.991 105 E CA 0.202 56.543 56.400 -0.099 0.000 0.799 105 E CB -0.386 29.276 29.700 -0.063 0.000 0.748 105 E HN 0.236 nan 8.360 nan 0.000 0.449 106 L N 0.537 121.689 121.223 -0.119 0.000 2.131 106 L HA -0.106 4.235 4.340 0.001 0.000 0.210 106 L C 2.160 178.955 176.870 -0.125 0.000 1.092 106 L CA 1.313 56.067 54.840 -0.144 0.000 0.759 106 L CB -0.539 41.398 42.059 -0.204 0.000 0.903 106 L HN 0.191 nan 8.230 nan 0.000 0.435 107 M N -0.601 118.935 119.600 -0.106 0.000 2.175 107 M HA -0.221 4.259 4.480 0.001 0.000 0.264 107 M C 2.084 178.406 176.300 0.037 0.000 1.063 107 M CA 1.605 56.879 55.300 -0.044 0.000 1.119 107 M CB -0.193 32.383 32.600 -0.039 0.000 1.377 107 M HN 0.142 nan 8.290 nan 0.000 0.415 108 K N -0.088 120.285 120.400 -0.046 0.000 2.097 108 K HA -0.179 4.142 4.320 0.001 0.000 0.205 108 K C 2.051 178.698 176.600 0.077 0.000 1.050 108 K CA 1.107 57.385 56.287 -0.015 0.000 0.938 108 K CB -0.182 32.143 32.500 -0.291 0.000 0.718 108 K HN 0.394 nan 8.250 nan 0.000 0.442 109 Q N 0.462 120.265 119.800 0.004 0.000 2.046 109 Q HA -0.123 4.217 4.340 0.001 0.000 0.200 109 Q C 2.137 178.166 176.000 0.047 0.000 0.975 109 Q CA 1.678 57.488 55.803 0.011 0.000 0.836 109 Q CB -0.211 28.499 28.738 -0.046 0.000 0.896 109 Q HN 0.389 nan 8.270 nan 0.000 0.428 110 G N 0.131 108.944 108.800 0.021 0.000 2.469 110 G HA2 -0.252 3.709 3.960 0.001 0.000 0.219 110 G HA3 -0.252 3.709 3.960 0.001 0.000 0.219 110 G C 1.402 176.417 174.900 0.192 0.000 1.150 110 G CA 1.129 46.288 45.100 0.098 0.000 0.763 110 G HN 0.310 nan 8.290 nan 0.000 0.561 111 V N 0.490 120.509 119.914 0.175 0.000 2.358 111 V HA -0.134 3.987 4.120 0.001 0.000 0.246 111 V C 2.925 179.106 176.094 0.145 0.000 1.047 111 V CA 1.918 64.318 62.300 0.167 0.000 1.035 111 V CB -0.428 31.535 31.823 0.234 0.000 0.658 111 V HN 0.326 nan 8.190 nan 0.000 0.452 112 R N -0.437 120.157 120.500 0.156 0.000 2.075 112 R HA -0.099 4.242 4.340 0.001 0.000 0.232 112 R C 2.246 178.623 176.300 0.129 0.000 1.126 112 R CA 1.320 57.496 56.100 0.127 0.000 0.963 112 R CB -0.533 29.834 30.300 0.111 0.000 0.858 112 R HN 0.398 nan 8.270 nan 0.000 0.435 113 V N 1.212 121.219 119.914 0.155 0.000 2.343 113 V HA -0.264 3.857 4.120 0.001 0.000 0.247 113 V C 2.290 178.505 176.094 0.202 0.000 1.051 113 V CA 1.670 64.088 62.300 0.197 0.000 1.036 113 V CB -0.359 31.629 31.823 0.275 0.000 0.654 113 V HN 0.249 nan 8.190 nan 0.000 0.451 114 M N 0.177 119.879 119.600 0.171 0.000 2.065 114 M HA -0.173 4.308 4.480 0.001 0.000 0.259 114 M C 2.251 178.629 176.300 0.131 0.000 1.069 114 M CA 1.960 57.314 55.300 0.091 0.000 1.110 114 M CB -0.665 31.958 32.600 0.039 0.000 1.328 114 M HN 0.156 nan 8.290 nan 0.000 0.405 115 R N -0.204 120.358 120.500 0.104 0.000 2.083 115 R HA -0.190 4.150 4.340 0.001 0.000 0.237 115 R C 2.015 178.374 176.300 0.098 0.000 1.137 115 R CA 2.200 58.350 56.100 0.083 0.000 0.951 115 R CB -0.351 29.985 30.300 0.060 0.000 0.851 115 R HN 0.562 nan 8.270 nan 0.000 0.434 116 E N -0.736 119.534 120.200 0.117 0.000 2.051 116 E HA -0.265 4.086 4.350 0.001 0.000 0.192 116 E C 1.821 178.499 176.600 0.130 0.000 0.991 116 E CA 1.568 58.032 56.400 0.106 0.000 0.799 116 E CB -0.342 29.427 29.700 0.115 0.000 0.748 116 E HN 0.415 nan 8.360 nan 0.000 0.449 117 Y N 1.618 121.964 120.300 0.077 0.000 2.128 117 Y HA -0.264 4.287 4.550 0.001 0.000 0.284 117 Y C 2.088 178.061 175.900 0.122 0.000 1.154 117 Y CA 1.261 59.434 58.100 0.122 0.000 1.149 117 Y CB -0.198 38.282 38.460 0.033 0.000 0.976 117 Y HN -0.017 nan 8.280 nan 0.000 0.505 118 L N 0.224 121.575 121.223 0.213 0.000 2.043 118 L HA -0.252 4.089 4.340 0.001 0.000 0.212 118 L C 2.670 179.524 176.870 -0.027 0.000 1.075 118 L CA 2.083 56.981 54.840 0.095 0.000 0.752 118 L CB -2.155 39.956 42.059 0.087 0.000 0.891 118 L HN 0.470 nan 8.230 nan 0.000 0.432 119 A N -0.968 121.835 122.820 -0.029 0.000 2.015 119 A HA -0.214 4.106 4.320 0.001 0.000 0.219 119 A C 2.475 179.975 177.584 -0.139 0.000 1.163 119 A CA 1.718 53.718 52.037 -0.062 0.000 0.646 119 A CB -0.275 18.704 19.000 -0.035 0.000 0.806 119 A HN 0.412 nan 8.150 nan 0.000 0.448 120 K N -1.292 118.974 120.400 -0.225 0.000 2.244 120 K HA 0.024 4.345 4.320 0.001 0.000 0.200 120 K C -0.577 175.599 176.600 -0.707 0.000 1.052 120 K CA 0.428 56.442 56.287 -0.455 0.000 0.980 120 K CB 0.194 32.383 32.500 -0.518 0.000 0.838 120 K HN 0.616 nan 8.250 nan 0.000 0.481 121 H N 1.350 120.153 119.070 -0.446 0.000 2.887 121 H HA 0.308 4.865 4.556 0.001 0.000 0.300 121 H C -2.571 172.615 175.328 -0.236 0.000 1.038 121 H CA -2.223 53.583 56.048 -0.403 0.000 1.352 121 H CB 1.293 30.662 29.762 -0.654 0.000 1.473 121 H HN 0.121 nan 8.280 nan 0.000 0.503 122 P HA 0.066 nan 4.420 nan 0.000 0.279 122 P C -0.280 177.043 177.300 0.039 0.000 1.252 122 P CA -0.487 62.615 63.100 0.003 0.000 0.811 122 P CB 0.941 32.630 31.700 -0.019 0.000 1.035 123 N N -0.610 118.113 118.700 0.039 0.000 2.727 123 N HA -0.188 4.553 4.740 0.001 0.000 0.249 123 N C 0.337 175.888 175.510 0.067 0.000 1.048 123 N CA 0.987 54.061 53.050 0.040 0.000 0.714 123 N CB -1.293 37.210 38.487 0.026 0.000 0.959 123 N HN 0.608 nan 8.380 nan 0.000 0.544 124 Q N -0.406 119.456 119.800 0.103 0.000 3.047 124 Q HA 0.625 4.966 4.340 0.001 0.000 0.211 124 Q C -0.210 175.814 176.000 0.039 0.000 1.151 124 Q CA -0.094 55.795 55.803 0.143 0.000 0.364 124 Q CB 0.169 29.055 28.738 0.246 0.000 5.593 124 Q HN 0.290 nan 8.270 nan 0.000 0.295 125 A N 1.485 124.279 122.820 -0.043 0.000 2.515 125 A HA 0.125 4.446 4.320 0.001 0.000 0.263 125 A C 0.573 177.983 177.584 -0.289 0.000 1.096 125 A CA 0.319 51.959 52.037 -0.661 0.000 0.769 125 A CB -0.385 17.880 19.000 -1.226 0.000 1.040 125 A HN 0.553 nan 8.150 nan 0.000 0.505 126 L N 2.643 123.686 121.223 -0.301 0.000 2.209 126 L HA 0.297 4.638 4.340 0.001 0.000 0.207 126 L C 1.328 178.112 176.870 -0.143 0.000 1.094 126 L CA 0.904 55.654 54.840 -0.151 0.000 0.790 126 L CB -0.337 41.649 42.059 -0.122 0.000 0.932 126 L HN 0.879 nan 8.230 nan 0.000 0.447 127 G N -0.947 107.724 108.800 -0.215 0.000 2.338 127 G HA2 0.291 4.252 3.960 0.001 0.000 0.295 127 G HA3 0.291 4.252 3.960 0.001 0.000 0.295 127 G C -1.518 173.281 174.900 -0.168 0.000 1.461 127 G CA -0.914 44.093 45.100 -0.155 0.000 0.817 127 G HN -0.152 nan 8.290 nan 0.000 0.556 128 L N 0.879 122.044 121.223 -0.097 0.000 2.439 128 L HA 0.394 4.735 4.340 0.001 0.000 0.269 128 L C 0.039 176.927 176.870 0.030 0.000 1.179 128 L CA -0.676 54.142 54.840 -0.035 0.000 0.828 128 L CB 0.949 43.024 42.059 0.027 0.000 1.106 128 L HN 0.687 nan 8.230 nan 0.000 0.467 129 H N 4.365 123.400 119.070 -0.058 0.000 2.762 129 H HA 0.383 4.940 4.556 0.001 0.000 0.310 129 H C -1.154 174.170 175.328 -0.006 0.000 1.004 129 H CA -0.823 55.196 56.048 -0.048 0.000 1.267 129 H CB 0.665 30.398 29.762 -0.048 0.000 1.437 129 H HN 0.383 nan 8.280 nan 0.000 0.498 130 L N 4.787 126.157 121.223 0.244 0.000 2.270 130 L HA 0.265 4.606 4.340 0.001 0.000 0.286 130 L C 0.670 177.563 176.870 0.039 0.000 1.059 130 L CA -0.226 54.643 54.840 0.048 0.000 0.839 130 L CB 0.695 42.740 42.059 -0.023 0.000 1.221 130 L HN 0.554 nan 8.230 nan 0.000 0.431 131 E N 3.873 124.020 120.200 -0.090 0.000 1.936 131 E HA 0.478 4.829 4.350 0.001 0.000 0.267 131 E C 0.218 176.833 176.600 0.025 0.000 1.076 131 E CA -0.016 56.383 56.400 -0.002 0.000 0.870 131 E CB 0.613 30.288 29.700 -0.041 0.000 1.093 131 E HN 0.801 nan 8.360 nan 0.000 0.411 132 G N 4.437 113.213 108.800 -0.039 0.000 2.384 132 G HA2 -0.149 3.812 3.960 0.001 0.000 0.668 132 G HA3 -0.149 3.812 3.960 0.001 0.000 0.668 132 G C -2.571 172.111 174.900 -0.363 0.000 1.280 132 G CA -0.455 44.584 45.100 -0.102 0.000 0.992 132 G HN 0.381 nan 8.290 nan 0.000 0.512 133 P HA 0.203 nan 4.420 nan 0.000 0.261 133 P C 0.034 177.346 177.300 0.019 0.000 1.268 133 P CA 0.160 63.173 63.100 -0.144 0.000 0.833 133 P CB 0.142 31.805 31.700 -0.060 0.000 1.231 134 W N 1.860 123.200 121.300 0.067 0.000 1.303 134 W HA 0.293 4.953 4.660 0.001 0.000 0.478 134 W C 0.330 176.875 176.519 0.044 0.000 0.604 134 W CA -0.403 56.974 57.345 0.052 0.000 2.319 134 W CB -1.333 28.158 29.460 0.052 0.000 1.443 134 W HN -0.066 nan 8.180 nan 0.000 0.249 135 L N 1.159 122.499 121.223 0.195 0.000 2.347 135 L HA 0.482 4.822 4.340 0.001 0.000 0.268 135 L C 0.652 177.580 176.870 0.098 0.000 1.019 135 L CA -1.091 53.823 54.840 0.122 0.000 0.806 135 L CB 0.734 42.810 42.059 0.029 0.000 1.339 135 L HN -0.126 nan 8.230 nan 0.000 0.463 136 N N 0.519 119.264 118.700 0.076 0.000 2.425 136 N HA 0.266 5.007 4.740 0.001 0.000 0.268 136 N C 0.629 176.163 175.510 0.040 0.000 0.991 136 N CA -0.185 52.896 53.050 0.051 0.000 0.931 136 N CB 1.609 40.118 38.487 0.037 0.000 1.130 136 N HN 0.598 nan 8.380 nan 0.000 0.493 137 L N 2.996 124.239 121.223 0.033 0.000 2.081 137 L HA -0.203 4.137 4.340 0.001 0.000 0.212 137 L C 2.008 178.890 176.870 0.020 0.000 1.080 137 L CA 1.040 55.896 54.840 0.026 0.000 0.754 137 L CB -0.212 41.860 42.059 0.021 0.000 0.893 137 L HN 0.417 nan 8.230 nan 0.000 0.433 138 V N -0.873 119.048 119.914 0.012 0.000 2.688 138 V HA -0.221 3.900 4.120 0.001 0.000 0.256 138 V C 1.570 177.664 176.094 0.000 0.000 1.084 138 V CA 1.495 63.794 62.300 -0.001 0.000 1.103 138 V CB -0.457 31.357 31.823 -0.015 0.000 0.688 138 V HN 0.360 nan 8.190 nan 0.000 0.480 139 K N 0.088 120.499 120.400 0.019 0.000 2.792 139 K HA 0.182 4.502 4.320 0.001 0.000 0.207 139 K C 1.392 178.060 176.600 0.112 0.000 1.103 139 K CA -0.107 56.202 56.287 0.037 0.000 1.048 139 K CB 0.572 33.082 32.500 0.017 0.000 0.777 139 K HN 0.614 nan 8.250 nan 0.000 0.468 140 K N -0.033 120.411 120.400 0.073 0.000 2.362 140 K HA -0.056 4.264 4.320 0.001 0.000 0.200 140 K C 1.138 177.786 176.600 0.080 0.000 1.046 140 K CA 1.106 57.411 56.287 0.031 0.000 0.952 140 K CB -0.129 32.383 32.500 0.019 0.000 0.753 140 K HN 0.127 nan 8.250 nan 0.000 0.466 141 G N 0.851 109.726 108.800 0.125 0.000 2.591 141 G HA2 -0.423 3.538 3.960 0.001 0.000 0.298 141 G HA3 -0.423 3.538 3.960 0.001 0.000 0.298 141 G C 0.766 175.732 174.900 0.110 0.000 1.195 141 G CA 0.842 46.025 45.100 0.138 0.000 0.989 141 G HN 0.287 nan 8.290 nan 0.000 0.551 142 T N 1.400 116.041 114.554 0.145 0.000 3.129 142 T HA 0.222 4.572 4.350 0.001 0.000 0.251 142 T C 1.061 175.761 174.700 0.000 0.000 1.117 142 T CA 0.886 63.014 62.100 0.047 0.000 1.034 142 T CB -0.456 68.404 68.868 -0.013 0.000 0.968 142 T HN 0.502 nan 8.240 nan 0.000 0.526 143 H N 1.935 120.915 119.070 -0.149 0.000 2.771 143 H HA 0.065 4.622 4.556 0.001 0.000 0.364 143 H C 0.498 175.769 175.328 -0.096 0.000 1.133 143 H CA -0.074 55.864 56.048 -0.183 0.000 1.423 143 H CB 0.419 30.061 29.762 -0.200 0.000 1.425 143 H HN 0.282 nan 8.280 nan 0.000 0.606 144 N N 3.708 122.421 118.700 0.021 0.000 2.405 144 N HA -0.007 4.734 4.740 0.001 0.000 0.260 144 N C -1.444 174.139 175.510 0.121 0.000 1.152 144 N CA -1.597 51.499 53.050 0.078 0.000 0.948 144 N CB 0.845 39.421 38.487 0.148 0.000 1.111 144 N HN 0.433 nan 8.380 nan 0.000 0.485 145 P HA -0.157 nan 4.420 nan 0.000 0.219 145 P C -0.036 177.267 177.300 0.005 0.000 1.146 145 P CA 1.360 64.486 63.100 0.043 0.000 0.808 145 P CB 0.085 31.797 31.700 0.019 0.000 0.779 146 N N -1.338 117.338 118.700 -0.041 0.000 2.520 146 N HA -0.050 4.691 4.740 0.001 0.000 0.185 146 N C 0.781 176.032 175.510 -0.431 0.000 1.068 146 N CA 0.541 53.452 53.050 -0.231 0.000 0.911 146 N CB -0.387 37.916 38.487 -0.306 0.000 0.961 146 N HN 0.193 nan 8.380 nan 0.000 0.446 147 F N -0.295 119.651 119.950 -0.006 0.000 2.728 147 F HA 0.234 4.762 4.527 0.001 0.000 0.314 147 F C 0.362 176.171 175.800 0.016 0.000 1.094 147 F CA -0.353 57.644 58.000 -0.005 0.000 1.217 147 F CB 0.474 39.455 39.000 -0.032 0.000 1.056 147 F HN -0.258 nan 8.300 nan 0.000 0.577 148 V N 4.221 124.229 119.914 0.157 0.000 2.446 148 V HA 0.205 4.326 4.120 0.001 0.000 0.276 148 V C 0.216 176.385 176.094 0.124 0.000 1.030 148 V CA 0.091 62.469 62.300 0.131 0.000 1.033 148 V CB -0.249 31.630 31.823 0.092 0.000 0.993 148 V HN 0.303 nan 8.190 nan 0.000 0.477 149 R N 3.946 124.556 120.500 0.183 0.000 2.795 149 R HA 0.680 5.020 4.340 0.001 0.000 0.268 149 R C -1.145 175.323 176.300 0.280 0.000 1.041 149 R CA -1.255 54.958 56.100 0.188 0.000 0.927 149 R CB 1.866 32.273 30.300 0.178 0.000 1.235 149 R HN 0.355 nan 8.270 nan 0.000 0.463 150 K N 1.124 121.624 120.400 0.167 0.000 2.098 150 K HA 0.359 4.679 4.320 0.001 0.000 0.257 150 K C -2.170 174.415 176.600 -0.025 0.000 0.999 150 K CA -1.834 54.489 56.287 0.059 0.000 0.924 150 K CB 0.900 33.393 32.500 -0.011 0.000 1.028 150 K HN 0.437 nan 8.250 nan 0.000 0.466 151 P HA 0.062 nan 4.420 nan 0.000 0.275 151 P C -1.137 176.013 177.300 -0.249 0.000 1.227 151 P CA -0.002 62.647 63.100 -0.752 0.000 0.781 151 P CB 0.764 31.504 31.700 -1.600 0.000 0.906 152 D N 1.319 121.696 120.400 -0.039 0.000 2.228 152 D HA 0.286 4.927 4.640 0.001 0.000 0.247 152 D C 1.236 177.540 176.300 0.008 0.000 0.995 152 D CA -0.639 53.365 54.000 0.006 0.000 0.903 152 D CB 1.942 42.787 40.800 0.076 0.000 1.205 152 D HN 0.252 nan 8.370 nan 0.000 0.459 153 A N 1.287 124.109 122.820 0.003 0.000 1.940 153 A HA -0.119 4.202 4.320 0.001 0.000 0.219 153 A C 1.973 179.598 177.584 0.068 0.000 1.176 153 A CA 2.221 54.268 52.037 0.017 0.000 0.631 153 A CB -0.603 18.403 19.000 0.011 0.000 0.814 153 A HN 0.621 nan 8.150 nan 0.000 0.446 154 A N -0.390 122.478 122.820 0.080 0.000 1.858 154 A HA -0.083 4.238 4.320 0.001 0.000 0.216 154 A C 2.248 179.938 177.584 0.177 0.000 1.190 154 A CA 1.547 53.649 52.037 0.108 0.000 0.617 154 A CB -0.659 18.386 19.000 0.075 0.000 0.827 154 A HN 0.552 nan 8.150 nan 0.000 0.443 155 L N -0.212 121.134 121.223 0.206 0.000 2.056 155 L HA -0.134 4.207 4.340 0.001 0.000 0.207 155 L C 2.479 179.586 176.870 0.396 0.000 1.078 155 L CA 1.397 56.424 54.840 0.311 0.000 0.749 155 L CB -0.265 42.023 42.059 0.382 0.000 0.901 155 L HN 0.259 nan 8.230 nan 0.000 0.433 156 V N 0.260 120.373 119.914 0.331 0.000 2.287 156 V HA -0.341 3.780 4.120 0.001 0.000 0.248 156 V C 2.185 178.404 176.094 0.210 0.000 1.053 156 V CA 2.192 64.659 62.300 0.279 0.000 1.027 156 V CB -0.670 31.194 31.823 0.068 0.000 0.646 156 V HN 0.507 nan 8.190 nan 0.000 0.447 157 D N -0.639 119.862 120.400 0.169 0.000 2.117 157 D HA -0.181 4.460 4.640 0.001 0.000 0.197 157 D C 1.883 178.275 176.300 0.153 0.000 0.987 157 D CA 1.303 55.383 54.000 0.132 0.000 0.829 157 D CB -0.377 40.492 40.800 0.115 0.000 0.961 157 D HN 0.457 nan 8.370 nan 0.000 0.460 158 F N 1.453 121.452 119.950 0.082 0.000 2.126 158 F HA -0.143 4.384 4.527 0.001 0.000 0.299 158 F C 2.095 177.938 175.800 0.072 0.000 1.096 158 F CA 1.135 59.177 58.000 0.070 0.000 1.255 158 F CB -0.247 38.795 39.000 0.071 0.000 0.997 158 F HN -0.105 nan 8.300 nan 0.000 0.479 159 L N -0.998 120.283 121.223 0.096 0.000 2.027 159 L HA -0.277 4.063 4.340 0.001 0.000 0.206 159 L C 2.652 179.485 176.870 -0.061 0.000 1.074 159 L CA 1.424 56.263 54.840 -0.000 0.000 0.745 159 L CB -1.294 40.861 42.059 0.161 0.000 0.898 159 L HN 0.228 nan 8.230 nan 0.000 0.433 160 C N 0.195 119.499 119.300 0.008 0.000 2.413 160 C HA -0.148 4.313 4.460 0.001 0.000 0.277 160 C C 2.581 177.537 174.990 -0.058 0.000 1.265 160 C CA 0.728 59.742 59.018 -0.005 0.000 1.752 160 C CB -0.861 26.896 27.740 0.028 0.000 1.998 160 C HN 0.510 nan 8.230 nan 0.000 0.489 161 E N 0.359 120.499 120.200 -0.100 0.000 2.274 161 E HA -0.072 4.279 4.350 0.001 0.000 0.194 161 E C 0.989 177.475 176.600 -0.189 0.000 0.996 161 E CA 0.558 56.885 56.400 -0.123 0.000 0.840 161 E CB -0.102 29.532 29.700 -0.111 0.000 0.772 161 E HN 0.651 nan 8.360 nan 0.000 0.491 162 N N 0.019 118.548 118.700 -0.285 0.000 2.275 162 N HA 0.152 4.893 4.740 0.001 0.000 0.236 162 N C 0.768 176.185 175.510 -0.155 0.000 1.154 162 N CA 0.105 52.990 53.050 -0.275 0.000 0.866 162 N CB 1.048 39.237 38.487 -0.497 0.000 1.093 162 N HN 0.036 nan 8.380 nan 0.000 0.515 163 A N 1.413 124.169 122.820 -0.107 0.000 2.076 163 A HA -0.198 4.122 4.320 0.001 0.000 0.220 163 A C 1.827 179.378 177.584 -0.054 0.000 1.160 163 A CA 1.529 53.529 52.037 -0.063 0.000 0.653 163 A CB -0.233 18.743 19.000 -0.039 0.000 0.801 163 A HN 0.355 nan 8.150 nan 0.000 0.455 164 D N 0.002 120.368 120.400 -0.057 0.000 2.310 164 D HA -0.109 4.532 4.640 0.001 0.000 0.212 164 D C 1.246 177.523 176.300 -0.039 0.000 0.965 164 D CA 1.704 55.679 54.000 -0.043 0.000 0.879 164 D CB -0.568 40.210 40.800 -0.037 0.000 0.921 164 D HN 0.681 nan 8.370 nan 0.000 0.510 165 V N -2.881 117.006 119.914 -0.045 0.000 3.330 165 V HA 0.391 4.512 4.120 0.001 0.000 0.309 165 V C 0.502 176.572 176.094 -0.040 0.000 1.481 165 V CA -0.675 61.605 62.300 -0.034 0.000 1.068 165 V CB -0.332 31.482 31.823 -0.014 0.000 0.935 165 V HN -0.036 nan 8.190 nan 0.000 0.453 166 I N 1.483 122.026 120.570 -0.046 0.000 2.371 166 I HA 0.333 4.503 4.170 0.001 0.000 0.282 166 I C 1.300 177.385 176.117 -0.052 0.000 1.031 166 I CA -0.106 61.171 61.300 -0.038 0.000 1.180 166 I CB 1.731 39.714 38.000 -0.029 0.000 1.336 166 I HN -0.010 nan 8.210 nan 0.000 0.467 167 T N 4.034 118.544 114.554 -0.072 0.000 2.857 167 T HA -0.036 4.315 4.350 0.001 0.000 0.266 167 T C 0.714 175.333 174.700 -0.136 0.000 1.048 167 T CA 1.139 63.175 62.100 -0.107 0.000 1.139 167 T CB 0.087 68.872 68.868 -0.138 0.000 0.874 167 T HN 0.483 nan 8.240 nan 0.000 0.455 168 K N 0.833 121.150 120.400 -0.138 0.000 2.562 168 K HA 0.475 4.796 4.320 0.001 0.000 0.267 168 K C -2.031 174.532 176.600 -0.062 0.000 0.938 168 K CA -0.730 55.446 56.287 -0.185 0.000 0.840 168 K CB 2.298 34.525 32.500 -0.455 0.000 1.390 168 K HN 0.005 nan 8.250 nan 0.000 0.428 169 V N -0.386 119.518 119.914 -0.017 0.000 2.531 169 V HA 0.554 4.675 4.120 0.001 0.000 0.301 169 V C -0.654 175.501 176.094 0.102 0.000 1.034 169 V CA -0.492 61.848 62.300 0.067 0.000 0.865 169 V CB 1.400 33.260 31.823 0.062 0.000 0.995 169 V HN 0.703 nan 8.190 nan 0.000 0.424 170 T N 7.445 122.106 114.554 0.178 0.000 2.799 170 T HA 0.812 5.163 4.350 0.001 0.000 0.286 170 T C -0.391 174.410 174.700 0.169 0.000 0.973 170 T CA -0.169 62.050 62.100 0.198 0.000 1.035 170 T CB 0.965 70.013 68.868 0.300 0.000 0.932 170 T HN 1.122 nan 8.240 nan 0.000 0.469 171 L N 0.474 121.810 121.223 0.188 0.000 2.491 171 L HA 0.986 5.327 4.340 0.001 0.000 0.254 171 L C -0.757 176.217 176.870 0.174 0.000 1.048 171 L CA -1.581 53.392 54.840 0.220 0.000 0.855 171 L CB 1.145 43.413 42.059 0.347 0.000 1.466 171 L HN 0.525 nan 8.230 nan 0.000 0.409 172 A N 1.274 124.193 122.820 0.165 0.000 2.279 172 A HA 0.705 5.026 4.320 0.001 0.000 0.306 172 A C -1.647 175.982 177.584 0.075 0.000 1.300 172 A CA -1.317 50.781 52.037 0.102 0.000 0.925 172 A CB -0.120 18.936 19.000 0.094 0.000 1.152 172 A HN 0.744 nan 8.150 nan 0.000 0.544 173 P HA -0.241 nan 4.420 nan 0.000 0.216 173 P C 0.939 178.228 177.300 -0.019 0.000 1.150 173 P CA 1.524 64.621 63.100 -0.005 0.000 0.843 173 P CB 0.234 31.892 31.700 -0.070 0.000 0.787 174 E N -0.785 119.403 120.200 -0.021 0.000 2.511 174 E HA -0.061 4.290 4.350 0.001 0.000 0.196 174 E C 1.267 177.862 176.600 -0.009 0.000 1.066 174 E CA 0.636 57.022 56.400 -0.023 0.000 0.871 174 E CB -0.472 29.212 29.700 -0.027 0.000 0.863 174 E HN 0.219 nan 8.360 nan 0.000 0.520 175 M N 0.936 120.543 119.600 0.011 0.000 2.333 175 M HA 0.267 4.748 4.480 0.001 0.000 0.257 175 M C 0.301 176.596 176.300 -0.009 0.000 1.078 175 M CA -0.237 55.074 55.300 0.019 0.000 1.005 175 M CB 0.867 33.505 32.600 0.063 0.000 1.444 175 M HN -0.045 nan 8.290 nan 0.000 0.496 176 V N 1.017 120.914 119.914 -0.028 0.000 2.925 176 V HA 0.602 4.723 4.120 0.001 0.000 0.311 176 V C -2.538 173.507 176.094 -0.082 0.000 1.104 176 V CA -1.922 60.324 62.300 -0.091 0.000 0.954 176 V CB 2.839 34.606 31.823 -0.094 0.000 1.022 176 V HN 0.043 nan 8.190 nan 0.000 0.427 177 P HA 0.304 nan 4.420 nan 0.000 0.271 177 P C 0.433 177.697 177.300 -0.060 0.000 1.218 177 P CA 0.340 63.393 63.100 -0.078 0.000 0.780 177 P CB 1.036 32.683 31.700 -0.089 0.000 0.901 178 A N 2.671 125.468 122.820 -0.039 0.000 1.908 178 A HA -0.243 4.077 4.320 0.001 0.000 0.218 178 A C 1.831 179.404 177.584 -0.018 0.000 1.181 178 A CA 1.790 53.814 52.037 -0.022 0.000 0.627 178 A CB -1.115 17.876 19.000 -0.014 0.000 0.818 178 A HN 0.585 nan 8.150 nan 0.000 0.445 179 E N -0.210 119.973 120.200 -0.028 0.000 2.130 179 E HA -0.151 4.200 4.350 0.001 0.000 0.196 179 E C 1.879 178.462 176.600 -0.028 0.000 0.998 179 E CA 1.342 57.727 56.400 -0.024 0.000 0.806 179 E CB -0.596 29.085 29.700 -0.031 0.000 0.738 179 E HN 0.387 nan 8.360 nan 0.000 0.459 180 V N 0.711 120.589 119.914 -0.059 0.000 2.343 180 V HA -0.245 3.876 4.120 0.001 0.000 0.247 180 V C 2.147 178.238 176.094 -0.005 0.000 1.051 180 V CA 1.628 63.882 62.300 -0.076 0.000 1.036 180 V CB -0.423 31.280 31.823 -0.200 0.000 0.654 180 V HN 0.253 nan 8.190 nan 0.000 0.451 181 I N -0.089 120.489 120.570 0.013 0.000 2.179 181 I HA -0.209 3.962 4.170 0.001 0.000 0.242 181 I C 2.593 178.742 176.117 0.054 0.000 1.088 181 I CA 1.624 62.959 61.300 0.058 0.000 1.357 181 I CB -0.416 37.618 38.000 0.057 0.000 1.051 181 I HN 0.239 nan 8.210 nan 0.000 0.409 182 S N 0.380 116.101 115.700 0.035 0.000 2.370 182 S HA -0.245 4.225 4.470 0.001 0.000 0.226 182 S C 1.976 176.596 174.600 0.033 0.000 1.033 182 S CA 1.476 59.696 58.200 0.034 0.000 1.011 182 S CB -0.254 62.959 63.200 0.023 0.000 0.852 182 S HN 0.319 nan 8.310 nan 0.000 0.457 183 K N 1.093 121.509 120.400 0.027 0.000 2.009 183 K HA -0.028 4.293 4.320 0.001 0.000 0.210 183 K C 2.020 178.646 176.600 0.043 0.000 1.049 183 K CA 1.116 57.420 56.287 0.029 0.000 0.929 183 K CB -0.299 32.214 32.500 0.021 0.000 0.714 183 K HN 0.244 nan 8.250 nan 0.000 0.440 184 L N 0.204 121.466 121.223 0.064 0.000 2.012 184 L HA -0.214 4.127 4.340 0.001 0.000 0.210 184 L C 2.581 179.485 176.870 0.057 0.000 1.073 184 L CA 1.455 56.344 54.840 0.081 0.000 0.748 184 L CB -0.565 41.572 42.059 0.130 0.000 0.891 184 L HN 0.334 nan 8.230 nan 0.000 0.431 185 A N -0.041 122.813 122.820 0.057 0.000 1.930 185 A HA -0.221 4.100 4.320 0.001 0.000 0.217 185 A C 1.955 179.559 177.584 0.033 0.000 1.175 185 A CA 2.036 54.101 52.037 0.047 0.000 0.627 185 A CB -0.806 18.228 19.000 0.057 0.000 0.815 185 A HN 0.540 nan 8.150 nan 0.000 0.443 186 N N -0.080 118.639 118.700 0.031 0.000 2.309 186 N HA 0.009 4.750 4.740 0.001 0.000 0.182 186 N C 1.627 177.147 175.510 0.016 0.000 1.018 186 N CA 0.740 53.804 53.050 0.022 0.000 0.876 186 N CB -0.162 38.337 38.487 0.021 0.000 0.972 186 N HN 0.497 nan 8.380 nan 0.000 0.434 187 A N 0.115 122.945 122.820 0.017 0.000 2.167 187 A HA 0.280 4.600 4.320 0.001 0.000 0.214 187 A C 1.678 179.262 177.584 0.001 0.000 1.151 187 A CA 1.078 53.120 52.037 0.008 0.000 0.735 187 A CB -0.179 18.827 19.000 0.010 0.000 0.802 187 A HN 0.355 nan 8.150 nan 0.000 0.467 188 G N -1.459 107.343 108.800 0.004 0.000 2.184 188 G HA2 -0.158 3.803 3.960 0.001 0.000 0.206 188 G HA3 -0.158 3.803 3.960 0.001 0.000 0.206 188 G C 0.110 175.004 174.900 -0.011 0.000 0.995 188 G CA -0.032 45.066 45.100 -0.004 0.000 0.651 188 G HN 0.383 nan 8.290 nan 0.000 0.511 189 I N 1.663 122.232 120.570 -0.002 0.000 2.474 189 I HA 0.349 4.520 4.170 0.001 0.000 0.287 189 I C 0.878 176.991 176.117 -0.006 0.000 1.048 189 I CA -0.835 60.459 61.300 -0.009 0.000 1.383 189 I CB 1.619 39.626 38.000 0.012 0.000 1.412 189 I HN -0.132 nan 8.210 nan 0.000 0.531 190 V N 7.437 127.325 119.914 -0.043 0.000 2.427 190 V HA 0.080 4.200 4.120 0.001 0.000 0.268 190 V C 0.233 176.318 176.094 -0.016 0.000 1.046 190 V CA -0.362 61.913 62.300 -0.042 0.000 0.970 190 V CB 1.012 32.753 31.823 -0.136 0.000 1.001 190 V HN 0.367 nan 8.190 nan 0.000 0.476 191 V N 4.992 124.940 119.914 0.056 0.000 2.383 191 V HA 0.440 4.561 4.120 0.001 0.000 0.275 191 V C 0.351 176.529 176.094 0.141 0.000 1.036 191 V CA 0.032 62.391 62.300 0.097 0.000 0.889 191 V CB 1.492 33.389 31.823 0.124 0.000 0.985 191 V HN 0.861 nan 8.190 nan 0.000 0.459 192 S N 3.800 119.583 115.700 0.139 0.000 2.503 192 S HA 0.815 5.286 4.470 0.001 0.000 0.301 192 S C -0.147 174.568 174.600 0.192 0.000 1.087 192 S CA -0.295 58.034 58.200 0.215 0.000 1.042 192 S CB 1.605 64.934 63.200 0.216 0.000 1.043 192 S HN 1.102 nan 8.310 nan 0.000 0.489 193 A N 2.694 125.632 122.820 0.198 0.000 2.328 193 A HA 0.792 5.113 4.320 0.001 0.000 0.284 193 A C 0.516 178.160 177.584 0.100 0.000 1.160 193 A CA 0.023 52.140 52.037 0.133 0.000 0.818 193 A CB -0.024 19.040 19.000 0.107 0.000 1.087 193 A HN 1.305 nan 8.150 nan 0.000 0.504 194 G N 0.424 109.277 108.800 0.089 0.000 2.601 194 G HA2 0.500 4.461 3.960 0.001 0.000 0.291 194 G HA3 0.500 4.461 3.960 0.001 0.000 0.291 194 G C -0.532 174.435 174.900 0.111 0.000 1.456 194 G CA -0.580 44.543 45.100 0.039 0.000 0.804 194 G HN 1.015 nan 8.290 nan 0.000 0.499 195 H N -1.449 117.646 119.070 0.042 0.000 2.604 195 H HA -0.160 4.396 4.556 0.001 0.000 0.321 195 H C 0.403 175.730 175.328 -0.000 0.000 1.132 195 H CA 1.518 57.569 56.048 0.004 0.000 1.129 195 H CB -1.096 28.606 29.762 -0.100 0.000 1.526 195 H HN 0.694 nan 8.280 nan 0.000 0.415 196 S N -0.142 115.586 115.700 0.047 0.000 2.542 196 S HA 0.326 4.797 4.470 0.001 0.000 0.293 196 S C 0.619 175.213 174.600 -0.010 0.000 1.089 196 S CA -0.738 57.478 58.200 0.026 0.000 0.961 196 S CB 1.934 65.144 63.200 0.017 0.000 1.062 196 S HN 0.576 nan 8.310 nan 0.000 0.483 197 N N 1.988 120.677 118.700 -0.018 0.000 2.275 197 N HA 0.248 4.989 4.740 0.001 0.000 0.236 197 N C 0.245 175.730 175.510 -0.042 0.000 1.154 197 N CA -0.342 52.681 53.050 -0.044 0.000 0.866 197 N CB 0.305 38.765 38.487 -0.045 0.000 1.093 197 N HN 0.743 nan 8.380 nan 0.000 0.515 198 A N 1.054 123.851 122.820 -0.039 0.000 2.531 198 A HA 0.143 4.464 4.320 0.001 0.000 0.236 198 A C 0.962 178.517 177.584 -0.048 0.000 1.062 198 A CA 0.108 52.115 52.037 -0.050 0.000 0.760 198 A CB 0.067 19.023 19.000 -0.074 0.000 0.995 198 A HN 0.434 nan 8.150 nan 0.000 0.501 199 T N 0.687 115.215 114.554 -0.043 0.000 2.754 199 T HA 0.308 4.659 4.350 0.001 0.000 0.286 199 T C 1.258 175.934 174.700 -0.040 0.000 0.997 199 T CA 0.108 62.191 62.100 -0.028 0.000 0.982 199 T CB 0.411 69.267 68.868 -0.019 0.000 1.027 199 T HN 0.771 nan 8.240 nan 0.000 0.529 200 L N 0.255 121.467 121.223 -0.018 0.000 2.083 200 L HA 0.005 4.346 4.340 0.001 0.000 0.209 200 L C 2.807 179.654 176.870 -0.039 0.000 1.083 200 L CA 1.815 56.646 54.840 -0.015 0.000 0.752 200 L CB -0.542 41.527 42.059 0.016 0.000 0.899 200 L HN 0.898 nan 8.230 nan 0.000 0.433 201 K N -0.184 120.197 120.400 -0.031 0.000 2.026 201 K HA -0.233 4.088 4.320 0.001 0.000 0.208 201 K C 1.916 178.473 176.600 -0.072 0.000 1.048 201 K CA 2.002 58.267 56.287 -0.036 0.000 0.929 201 K CB -0.182 32.305 32.500 -0.021 0.000 0.713 201 K HN 0.460 nan 8.250 nan 0.000 0.439 202 E N 0.013 120.165 120.200 -0.081 0.000 2.077 202 E HA -0.178 4.172 4.350 0.001 0.000 0.193 202 E C 1.992 178.476 176.600 -0.193 0.000 0.989 202 E CA 1.050 57.387 56.400 -0.105 0.000 0.800 202 E CB -0.136 29.516 29.700 -0.079 0.000 0.746 202 E HN 0.479 nan 8.360 nan 0.000 0.452 203 A N 1.576 124.245 122.820 -0.251 0.000 1.902 203 A HA -0.241 4.080 4.320 0.001 0.000 0.217 203 A C 1.934 178.996 177.584 -0.870 0.000 1.181 203 A CA 1.575 53.298 52.037 -0.523 0.000 0.623 203 A CB -0.297 18.459 19.000 -0.406 0.000 0.818 203 A HN 0.052 nan 8.150 nan 0.000 0.443 204 K N -0.302 119.845 120.400 -0.421 0.000 2.097 204 K HA -0.003 4.317 4.320 0.001 0.000 0.205 204 K C 2.241 178.767 176.600 -0.124 0.000 1.050 204 K CA 0.997 57.181 56.287 -0.172 0.000 0.938 204 K CB -0.296 32.221 32.500 0.029 0.000 0.718 204 K HN 0.446 nan 8.250 nan 0.000 0.442 205 A N 1.158 123.894 122.820 -0.140 0.000 1.933 205 A HA -0.086 4.235 4.320 0.001 0.000 0.218 205 A C 2.399 179.932 177.584 -0.085 0.000 1.175 205 A CA 1.859 53.850 52.037 -0.076 0.000 0.628 205 A CB -1.115 17.844 19.000 -0.069 0.000 0.814 205 A HN 0.420 nan 8.150 nan 0.000 0.444 206 G N -1.114 107.570 108.800 -0.194 0.000 2.422 206 G HA2 -0.104 3.856 3.960 0.001 0.000 0.218 206 G HA3 -0.104 3.856 3.960 0.001 0.000 0.218 206 G C 1.281 176.172 174.900 -0.014 0.000 1.146 206 G CA 1.071 46.084 45.100 -0.145 0.000 0.769 206 G HN 0.392 nan 8.290 nan 0.000 0.547 207 F N 1.130 121.093 119.950 0.021 0.000 2.113 207 F HA 0.102 4.629 4.527 0.001 0.000 0.297 207 F C 2.812 178.624 175.800 0.020 0.000 1.103 207 F CA 0.751 58.764 58.000 0.021 0.000 1.248 207 F CB -0.719 38.286 39.000 0.008 0.000 0.999 207 F HN 0.021 nan 8.300 nan 0.000 0.475 208 R N 0.075 120.691 120.500 0.195 0.000 2.152 208 R HA -0.066 4.274 4.340 0.001 0.000 0.232 208 R C 2.202 178.550 176.300 0.080 0.000 1.117 208 R CA 1.078 57.245 56.100 0.112 0.000 0.981 208 R CB -0.683 29.660 30.300 0.072 0.000 0.870 208 R HN 0.273 nan 8.270 nan 0.000 0.451 209 A N -0.237 122.626 122.820 0.071 0.000 2.067 209 A HA 0.142 4.462 4.320 0.001 0.000 0.217 209 A C 1.536 179.161 177.584 0.068 0.000 1.156 209 A CA 1.319 53.388 52.037 0.052 0.000 0.683 209 A CB 0.233 19.252 19.000 0.031 0.000 0.808 209 A HN 0.463 nan 8.150 nan 0.000 0.455 210 G N -1.631 107.230 108.800 0.100 0.000 2.870 210 G HA2 -0.010 3.950 3.960 0.001 0.000 0.216 210 G HA3 -0.010 3.950 3.960 0.001 0.000 0.216 210 G C 0.039 175.020 174.900 0.135 0.000 0.973 210 G CA -0.217 44.944 45.100 0.102 0.000 0.807 210 G HN 0.241 nan 8.290 nan 0.000 0.573 211 I N 2.727 123.409 120.570 0.186 0.000 2.533 211 I HA 0.308 4.479 4.170 0.001 0.000 0.284 211 I C 1.582 177.853 176.117 0.255 0.000 1.109 211 I CA 1.278 62.723 61.300 0.241 0.000 1.412 211 I CB 1.377 39.557 38.000 0.299 0.000 1.396 211 I HN 0.232 nan 8.210 nan 0.000 0.543 212 T N 2.534 117.218 114.554 0.217 0.000 3.170 212 T HA 0.310 4.661 4.350 0.001 0.000 0.288 212 T C -0.264 174.593 174.700 0.261 0.000 0.992 212 T CA -0.278 61.929 62.100 0.179 0.000 0.909 212 T CB -0.004 68.967 68.868 0.172 0.000 1.133 212 T HN 0.325 nan 8.240 nan 0.000 0.530 213 F N 0.896 120.905 119.950 0.099 0.000 2.662 213 F HA 0.744 5.272 4.527 0.001 0.000 0.312 213 F C -1.728 174.127 175.800 0.093 0.000 1.113 213 F CA -0.970 57.081 58.000 0.086 0.000 0.951 213 F CB 1.706 40.727 39.000 0.035 0.000 1.344 213 F HN 0.188 nan 8.300 nan 0.000 0.462 214 A N 1.778 124.635 122.820 0.063 0.000 2.422 214 A HA 0.652 4.973 4.320 0.001 0.000 0.302 214 A C -1.253 176.428 177.584 0.162 0.000 1.041 214 A CA -0.601 51.510 52.037 0.124 0.000 0.708 214 A CB 1.222 20.228 19.000 0.011 0.000 1.257 214 A HN 0.609 nan 8.150 nan 0.000 0.414 215 T N 2.810 117.439 114.554 0.125 0.000 2.832 215 T HA 0.464 4.815 4.350 0.001 0.000 0.296 215 T C -0.076 174.440 174.700 -0.308 0.000 0.968 215 T CA 0.638 62.718 62.100 -0.033 0.000 1.107 215 T CB -0.089 68.688 68.868 -0.151 0.000 0.916 215 T HN 1.392 nan 8.240 nan 0.000 0.517 216 H N 0.116 119.289 119.070 0.171 0.000 2.097 216 H HA -0.167 4.390 4.556 0.001 0.000 0.304 216 H C -0.186 175.180 175.328 0.063 0.000 0.833 216 H CA -0.452 55.658 56.048 0.105 0.000 1.006 216 H CB -2.105 27.709 29.762 0.086 0.000 1.562 216 H HN 0.416 nan 8.280 nan 0.000 0.290 217 L N 3.161 124.467 121.223 0.138 0.000 2.653 217 L HA -0.023 4.318 4.340 0.001 0.000 0.288 217 L C 0.802 177.738 176.870 0.110 0.000 1.243 217 L CA 1.466 56.293 54.840 -0.023 0.000 0.906 217 L CB -0.685 41.267 42.059 -0.179 0.000 1.154 217 L HN 0.839 nan 8.230 nan 0.000 0.498 218 Y N 0.224 120.579 120.300 0.092 0.000 2.750 218 Y HA -0.369 4.182 4.550 0.002 0.000 0.478 218 Y C 0.959 176.895 175.900 0.060 0.000 1.307 218 Y CA 1.322 59.464 58.100 0.069 0.000 2.514 218 Y CB -1.433 37.062 38.460 0.058 0.000 0.989 218 Y HN 0.718 nan 8.280 nan 0.000 0.526 219 N N 1.630 120.473 118.700 0.240 0.000 2.497 219 N HA 0.417 5.157 4.740 0.001 0.000 0.268 219 N C 0.585 176.118 175.510 0.039 0.000 1.171 219 N CA 0.744 53.834 53.050 0.066 0.000 0.948 219 N CB 0.880 39.272 38.487 -0.157 0.000 1.069 219 N HN 0.582 nan 8.380 nan 0.000 0.460 220 A N 1.535 124.327 122.820 -0.046 0.000 2.869 220 A HA -0.244 4.076 4.320 0.001 0.000 0.280 220 A C -0.159 177.393 177.584 -0.054 0.000 1.458 220 A CA 1.079 53.053 52.037 -0.105 0.000 0.776 220 A CB -1.898 16.840 19.000 -0.437 0.000 1.028 220 A HN 0.665 nan 8.150 nan 0.000 0.547 221 M N -1.671 117.922 119.600 -0.011 0.000 2.631 221 M HA 0.525 5.006 4.480 0.001 0.000 0.288 221 M C -2.739 173.535 176.300 -0.044 0.000 1.260 221 M CA -2.269 53.023 55.300 -0.013 0.000 0.842 221 M CB 2.034 34.643 32.600 0.016 0.000 1.743 221 M HN 0.019 nan 8.290 nan 0.000 0.461 222 P HA 0.116 nan 4.420 nan 0.000 0.272 222 P C -1.399 175.864 177.300 -0.061 0.000 1.230 222 P CA -0.123 62.866 63.100 -0.186 0.000 0.788 222 P CB 0.142 31.760 31.700 -0.137 0.000 0.949 223 Y N -0.141 120.191 120.300 0.054 0.000 2.260 223 Y HA 0.439 4.990 4.550 0.001 0.000 0.339 223 Y C 0.343 176.281 175.900 0.064 0.000 1.317 223 Y CA -1.505 56.636 58.100 0.069 0.000 1.514 223 Y CB -0.709 37.779 38.460 0.045 0.000 1.382 223 Y HN 0.122 nan 8.280 nan 0.000 0.581 224 I N 1.958 122.727 120.570 0.332 0.000 2.321 224 I HA 0.315 4.486 4.170 0.001 0.000 0.291 224 I C 0.167 176.363 176.117 0.133 0.000 0.998 224 I CA -0.497 60.927 61.300 0.207 0.000 1.227 224 I CB 1.234 39.328 38.000 0.158 0.000 1.368 224 I HN 0.844 nan 8.210 nan 0.000 0.466 225 T N 1.288 115.915 114.554 0.122 0.000 2.949 225 T HA 0.430 4.780 4.350 0.001 0.000 0.287 225 T C 1.209 175.933 174.700 0.040 0.000 1.034 225 T CA -0.289 61.838 62.100 0.045 0.000 1.018 225 T CB 1.791 70.692 68.868 0.056 0.000 1.135 225 T HN 0.640 nan 8.240 nan 0.000 0.532 226 G N 0.398 109.208 108.800 0.017 0.000 2.446 226 G HA2 -0.164 3.797 3.960 0.001 0.000 0.217 226 G HA3 -0.164 3.797 3.960 0.001 0.000 0.217 226 G C 1.501 176.415 174.900 0.024 0.000 1.168 226 G CA 0.295 45.406 45.100 0.018 0.000 0.771 226 G HN 0.769 nan 8.290 nan 0.000 0.551 227 R N -0.489 120.027 120.500 0.027 0.000 2.290 227 R HA 0.177 4.518 4.340 0.001 0.000 0.197 227 R C 0.047 176.369 176.300 0.036 0.000 0.913 227 R CA 0.181 56.297 56.100 0.028 0.000 1.040 227 R CB 0.521 30.834 30.300 0.022 0.000 0.992 227 R HN 0.202 nan 8.270 nan 0.000 0.500 228 E N 0.441 120.671 120.200 0.051 0.000 2.518 228 E HA 0.216 4.566 4.350 0.001 0.000 0.240 228 E C -2.286 174.357 176.600 0.073 0.000 0.996 228 E CA -2.669 53.766 56.400 0.059 0.000 0.768 228 E CB 1.372 31.115 29.700 0.071 0.000 1.329 228 E HN -0.183 nan 8.360 nan 0.000 0.408 229 P HA 0.031 nan 4.420 nan 0.000 0.218 229 P C 0.333 177.671 177.300 0.062 0.000 1.148 229 P CA 1.350 64.487 63.100 0.062 0.000 0.822 229 P CB 0.138 31.867 31.700 0.048 0.000 0.784 230 G N -0.776 108.050 108.800 0.043 0.000 2.804 230 G HA2 -0.286 3.675 3.960 0.001 0.000 0.230 230 G HA3 -0.286 3.675 3.960 0.001 0.000 0.230 230 G C 0.421 175.328 174.900 0.011 0.000 1.386 230 G CA -0.183 44.930 45.100 0.022 0.000 0.875 230 G HN 0.348 nan 8.290 nan 0.000 0.557 231 L N 0.278 121.495 121.223 -0.011 0.000 2.079 231 L HA 0.156 4.497 4.340 0.001 0.000 0.210 231 L C 3.115 179.992 176.870 0.012 0.000 1.081 231 L CA 3.440 58.273 54.840 -0.012 0.000 0.752 231 L CB -1.061 40.980 42.059 -0.029 0.000 0.896 231 L HN 1.553 nan 8.230 nan 0.000 0.433 232 A N -0.487 122.325 122.820 -0.013 0.000 1.877 232 A HA -0.049 4.271 4.320 0.001 0.000 0.216 232 A C 2.361 179.916 177.584 -0.049 0.000 1.186 232 A CA 1.540 53.530 52.037 -0.078 0.000 0.620 232 A CB -1.607 17.342 19.000 -0.085 0.000 0.822 232 A HN 0.528 nan 8.150 nan 0.000 0.443 233 G N -0.619 108.189 108.800 0.013 0.000 2.422 233 G HA2 0.025 3.986 3.960 0.001 0.000 0.218 233 G HA3 0.025 3.986 3.960 0.001 0.000 0.218 233 G C 1.723 176.646 174.900 0.038 0.000 1.146 233 G CA 1.430 46.548 45.100 0.029 0.000 0.769 233 G HN 0.788 nan 8.290 nan 0.000 0.547 234 A N 0.832 123.694 122.820 0.070 0.000 1.902 234 A HA 0.042 4.362 4.320 0.001 0.000 0.217 234 A C 2.391 180.079 177.584 0.173 0.000 1.181 234 A CA 1.289 53.415 52.037 0.149 0.000 0.623 234 A CB -0.365 18.748 19.000 0.188 0.000 0.818 234 A HN 0.371 nan 8.150 nan 0.000 0.443 235 I N -0.408 120.249 120.570 0.145 0.000 2.226 235 I HA -0.264 3.907 4.170 0.001 0.000 0.245 235 I C 2.344 178.407 176.117 -0.091 0.000 1.100 235 I CA 1.113 62.426 61.300 0.022 0.000 1.374 235 I CB -0.302 37.692 38.000 -0.011 0.000 1.057 235 I HN 0.286 nan 8.210 nan 0.000 0.413 236 L N 0.183 121.364 121.223 -0.069 0.000 2.093 236 L HA -0.227 4.114 4.340 0.001 0.000 0.208 236 L C 1.996 178.830 176.870 -0.060 0.000 1.085 236 L CA 1.400 56.196 54.840 -0.073 0.000 0.755 236 L CB -0.470 41.562 42.059 -0.044 0.000 0.904 236 L HN 0.265 nan 8.230 nan 0.000 0.435 237 D N -0.446 119.935 120.400 -0.033 0.000 2.355 237 D HA -0.111 4.530 4.640 0.001 0.000 0.218 237 D C 0.616 176.882 176.300 -0.058 0.000 1.004 237 D CA 0.235 54.218 54.000 -0.027 0.000 0.880 237 D CB 0.287 41.092 40.800 0.009 0.000 0.911 237 D HN 0.016 nan 8.370 nan 0.000 0.528 238 E N -0.504 119.630 120.200 -0.110 0.000 2.070 238 E HA 0.478 4.829 4.350 0.001 0.000 0.261 238 E C 0.677 177.130 176.600 -0.244 0.000 0.926 238 E CA -0.356 55.927 56.400 -0.195 0.000 0.760 238 E CB 0.769 30.254 29.700 -0.358 0.000 1.133 238 E HN 0.076 nan 8.360 nan 0.000 0.420 239 A N 4.233 126.937 122.820 -0.192 0.000 2.024 239 A HA -0.184 4.137 4.320 0.001 0.000 0.220 239 A C 1.257 178.676 177.584 -0.275 0.000 1.164 239 A CA 1.738 53.650 52.037 -0.209 0.000 0.643 239 A CB -0.217 18.691 19.000 -0.154 0.000 0.806 239 A HN 0.594 nan 8.150 nan 0.000 0.451 240 D N -0.280 119.958 120.400 -0.269 0.000 2.317 240 D HA 0.031 4.671 4.640 0.001 0.000 0.211 240 D C 0.410 176.512 176.300 -0.331 0.000 0.966 240 D CA 0.329 54.165 54.000 -0.272 0.000 0.876 240 D CB -0.094 40.594 40.800 -0.187 0.000 0.927 240 D HN 0.288 nan 8.370 nan 0.000 0.519 241 I N 1.871 122.200 120.570 -0.402 0.000 2.379 241 I HA 0.057 4.227 4.170 0.001 0.000 0.290 241 I C 0.373 176.266 176.117 -0.374 0.000 1.063 241 I CA -0.723 60.348 61.300 -0.382 0.000 1.351 241 I CB -0.728 36.931 38.000 -0.567 0.000 1.410 241 I HN -0.144 nan 8.210 nan 0.000 0.505 242 Y N 5.371 125.486 120.300 -0.307 0.000 2.314 242 Y HA 0.349 4.899 4.550 0.001 0.000 0.334 242 Y C 0.876 176.269 175.900 -0.846 0.000 1.266 242 Y CA 0.159 57.997 58.100 -0.438 0.000 1.391 242 Y CB 1.090 39.386 38.460 -0.274 0.000 1.306 242 Y HN 0.760 nan 8.280 nan 0.000 0.558 243 C N -0.337 118.535 119.300 -0.713 0.000 3.284 243 C HA 0.828 5.288 4.460 0.001 0.000 0.338 243 C C -0.065 174.686 174.990 -0.398 0.000 1.237 243 C CA -0.893 57.629 59.018 -0.827 0.000 1.276 243 C CB 0.820 28.323 27.740 -0.394 0.000 1.601 243 C HN 1.106 nan 8.230 nan 0.000 0.494 244 G N 0.510 109.227 108.800 -0.138 0.000 2.437 244 G HA2 0.753 4.714 3.960 0.001 0.000 0.319 244 G HA3 0.753 4.714 3.960 0.001 0.000 0.319 244 G C -1.352 173.620 174.900 0.120 0.000 1.158 244 G CA -0.682 44.504 45.100 0.144 0.000 0.899 244 G HN 1.392 nan 8.290 nan 0.000 0.502 245 I N 0.214 120.868 120.570 0.140 0.000 2.644 245 I HA 0.389 4.559 4.170 0.001 0.000 0.291 245 I C -0.872 175.321 176.117 0.126 0.000 1.180 245 I CA -1.073 60.318 61.300 0.150 0.000 1.040 245 I CB 1.994 40.083 38.000 0.149 0.000 1.255 245 I HN 0.355 nan 8.210 nan 0.000 0.422 246 I N 7.626 128.260 120.570 0.107 0.000 2.363 246 I HA 0.280 4.450 4.170 0.001 0.000 0.292 246 I C 0.749 176.900 176.117 0.056 0.000 1.075 246 I CA 0.014 61.332 61.300 0.029 0.000 1.333 246 I CB 1.266 39.186 38.000 -0.133 0.000 1.415 246 I HN 0.666 nan 8.210 nan 0.000 0.502 247 A N 5.130 127.987 122.820 0.062 0.000 3.260 247 A HA 0.181 4.501 4.320 0.001 0.000 0.268 247 A C 0.724 178.373 177.584 0.108 0.000 1.491 247 A CA -0.482 51.618 52.037 0.105 0.000 1.181 247 A CB -0.622 18.447 19.000 0.114 0.000 1.137 247 A HN 0.785 nan 8.150 nan 0.000 0.642 248 D N -1.164 119.272 120.400 0.061 0.000 2.369 248 D HA 0.196 4.836 4.640 0.001 0.000 0.211 248 D C 1.169 177.450 176.300 -0.030 0.000 1.077 248 D CA 0.641 54.679 54.000 0.064 0.000 0.842 248 D CB -0.230 40.631 40.800 0.102 0.000 0.947 248 D HN 0.753 nan 8.370 nan 0.000 0.509 249 G N 0.169 108.801 108.800 -0.281 0.000 2.184 249 G HA2 -0.305 3.656 3.960 0.001 0.000 0.264 249 G HA3 -0.305 3.656 3.960 0.001 0.000 0.264 249 G C 0.673 175.316 174.900 -0.428 0.000 0.975 249 G CA 0.772 45.381 45.100 -0.818 0.000 0.642 249 G HN 0.353 nan 8.290 nan 0.000 0.536 250 L N -1.565 119.541 121.223 -0.194 0.000 2.526 250 L HA 0.413 4.754 4.340 0.001 0.000 0.210 250 L C 2.132 178.908 176.870 -0.157 0.000 1.048 250 L CA 1.709 56.461 54.840 -0.147 0.000 0.852 250 L CB -0.683 41.330 42.059 -0.077 0.000 1.128 250 L HN 0.252 nan 8.230 nan 0.000 0.482 251 H N -1.462 117.543 119.070 -0.108 0.000 2.428 251 H HA 0.233 4.790 4.556 0.001 0.000 0.296 251 H C -0.267 175.002 175.328 -0.098 0.000 1.062 251 H CA 0.711 56.713 56.048 -0.077 0.000 1.350 251 H CB 0.422 30.161 29.762 -0.038 0.000 1.403 251 H HN -0.075 nan 8.280 nan 0.000 0.533 252 V N 0.834 120.727 119.914 -0.035 0.000 2.733 252 V HA 0.046 4.167 4.120 0.001 0.000 0.306 252 V C -0.520 175.424 176.094 -0.250 0.000 1.084 252 V CA -1.358 60.865 62.300 -0.128 0.000 0.905 252 V CB 2.322 34.120 31.823 -0.043 0.000 1.010 252 V HN 0.256 nan 8.190 nan 0.000 0.424 253 D N 2.513 122.758 120.400 -0.259 0.000 2.488 253 D HA -0.031 4.610 4.640 0.001 0.000 0.238 253 D C 0.494 176.685 176.300 -0.181 0.000 1.138 253 D CA 0.274 54.124 54.000 -0.250 0.000 0.873 253 D CB 0.844 41.540 40.800 -0.173 0.000 1.183 253 D HN 0.535 nan 8.370 nan 0.000 0.458 254 Y N 2.533 122.792 120.300 -0.068 0.000 2.298 254 Y HA -0.212 4.338 4.550 0.000 0.000 0.287 254 Y C 2.377 178.265 175.900 -0.021 0.000 1.164 254 Y CA 1.180 59.261 58.100 -0.033 0.000 1.229 254 Y CB -0.681 37.767 38.460 -0.021 0.000 0.977 254 Y HN 0.572 nan 8.280 nan 0.000 0.538 255 A N 0.131 123.012 122.820 0.102 0.000 1.930 255 A HA -0.181 4.139 4.320 0.001 0.000 0.217 255 A C 2.143 179.743 177.584 0.027 0.000 1.175 255 A CA 1.712 53.783 52.037 0.056 0.000 0.627 255 A CB -0.519 18.493 19.000 0.021 0.000 0.815 255 A HN 0.406 nan 8.150 nan 0.000 0.443 256 N N 0.062 118.730 118.700 -0.053 0.000 2.270 256 N HA -0.022 4.719 4.740 0.001 0.000 0.181 256 N C 1.615 177.178 175.510 0.088 0.000 1.016 256 N CA 1.149 54.137 53.050 -0.103 0.000 0.870 256 N CB -0.318 37.810 38.487 -0.598 0.000 0.979 256 N HN 0.563 nan 8.380 nan 0.000 0.431 257 I N 1.002 121.631 120.570 0.099 0.000 2.252 257 I HA -0.193 3.978 4.170 0.001 0.000 0.245 257 I C 2.322 178.527 176.117 0.148 0.000 1.102 257 I CA 0.855 62.260 61.300 0.176 0.000 1.385 257 I CB -0.115 38.005 38.000 0.201 0.000 1.064 257 I HN 0.061 nan 8.210 nan 0.000 0.414 258 R N 0.749 121.322 120.500 0.122 0.000 2.073 258 R HA -0.141 4.199 4.340 0.001 0.000 0.234 258 R C 2.132 178.483 176.300 0.085 0.000 1.134 258 R CA 1.511 57.666 56.100 0.091 0.000 0.952 258 R CB -0.457 29.887 30.300 0.074 0.000 0.850 258 R HN 0.395 nan 8.270 nan 0.000 0.433 259 N N 0.829 119.584 118.700 0.093 0.000 2.166 259 N HA -0.143 4.598 4.740 0.001 0.000 0.186 259 N C 1.659 177.229 175.510 0.100 0.000 1.019 259 N CA 1.522 54.626 53.050 0.090 0.000 0.856 259 N CB -0.351 38.197 38.487 0.101 0.000 0.993 259 N HN 0.233 nan 8.380 nan 0.000 0.426 260 A N 0.979 123.886 122.820 0.145 0.000 1.902 260 A HA -0.143 4.177 4.320 0.001 0.000 0.217 260 A C 2.223 179.840 177.584 0.056 0.000 1.181 260 A CA 1.645 53.749 52.037 0.112 0.000 0.623 260 A CB -0.397 18.709 19.000 0.177 0.000 0.818 260 A HN 0.183 nan 8.150 nan 0.000 0.443 261 K N 0.214 120.656 120.400 0.071 0.000 2.057 261 K HA -0.086 4.235 4.320 0.001 0.000 0.207 261 K C 2.094 178.712 176.600 0.030 0.000 1.049 261 K CA 1.648 57.966 56.287 0.052 0.000 0.931 261 K CB -0.302 32.239 32.500 0.069 0.000 0.714 261 K HN 0.489 nan 8.250 nan 0.000 0.440 262 R N -0.175 120.345 120.500 0.034 0.000 2.096 262 R HA -0.039 4.302 4.340 0.001 0.000 0.235 262 R C 2.267 178.567 176.300 0.000 0.000 1.127 262 R CA 1.569 57.681 56.100 0.021 0.000 0.968 262 R CB -0.349 29.968 30.300 0.027 0.000 0.861 262 R HN 0.195 nan 8.270 nan 0.000 0.440 263 L N 0.220 121.441 121.223 -0.002 0.000 2.270 263 L HA -0.033 4.308 4.340 0.001 0.000 0.210 263 L C 1.882 178.712 176.870 -0.065 0.000 1.104 263 L CA 0.769 55.593 54.840 -0.026 0.000 0.804 263 L CB -0.035 42.014 42.059 -0.016 0.000 0.937 263 L HN 0.014 nan 8.230 nan 0.000 0.450 264 K N -0.045 120.311 120.400 -0.073 0.000 2.352 264 K HA 0.222 4.543 4.320 0.001 0.000 0.194 264 K C 1.321 177.825 176.600 -0.160 0.000 1.038 264 K CA 0.745 56.952 56.287 -0.134 0.000 1.023 264 K CB 0.164 32.583 32.500 -0.135 0.000 0.840 264 K HN 0.243 nan 8.250 nan 0.000 0.519 265 G N 3.110 111.851 108.800 -0.099 0.000 2.629 265 G HA2 -0.396 3.565 3.960 0.001 0.000 0.313 265 G HA3 -0.396 3.565 3.960 0.001 0.000 0.313 265 G C 0.349 175.140 174.900 -0.181 0.000 1.217 265 G CA 0.973 46.013 45.100 -0.100 0.000 0.994 265 G HN 0.421 nan 8.290 nan 0.000 0.549 266 D N 0.706 120.907 120.400 -0.332 0.000 2.323 266 D HA 0.162 4.803 4.640 0.001 0.000 0.239 266 D C 1.503 177.233 176.300 -0.950 0.000 1.129 266 D CA 0.785 54.289 54.000 -0.826 0.000 0.865 266 D CB 0.211 40.625 40.800 -0.643 0.000 0.913 266 D HN 0.360 nan 8.370 nan 0.000 0.517 267 K N -0.241 119.815 120.400 -0.573 0.000 2.358 267 K HA 0.175 4.496 4.320 0.001 0.000 0.200 267 K C 0.175 176.656 176.600 -0.198 0.000 1.030 267 K CA -0.493 55.450 56.287 -0.573 0.000 1.097 267 K CB 0.671 32.739 32.500 -0.722 0.000 0.862 267 K HN 0.190 nan 8.250 nan 0.000 0.534 268 L N 1.618 122.781 121.223 -0.101 0.000 2.281 268 L HA 0.185 4.526 4.340 0.001 0.000 0.285 268 L C -0.773 176.210 176.870 0.189 0.000 1.074 268 L CA -0.175 54.680 54.840 0.025 0.000 0.817 268 L CB 0.494 42.575 42.059 0.036 0.000 1.168 268 L HN 0.045 nan 8.230 nan 0.000 0.434 269 C N 5.192 124.593 119.300 0.169 0.000 2.411 269 C HA 0.438 4.899 4.460 0.001 0.000 0.330 269 C C 0.076 175.165 174.990 0.165 0.000 1.224 269 C CA -1.393 57.764 59.018 0.232 0.000 1.770 269 C CB 1.228 29.147 27.740 0.299 0.000 2.297 269 C HN 0.728 nan 8.230 nan 0.000 0.507 270 L N 4.621 125.919 121.223 0.124 0.000 2.290 270 L HA 0.695 5.035 4.340 0.001 0.000 0.284 270 L C -0.329 176.591 176.870 0.082 0.000 1.078 270 L CA 0.245 55.126 54.840 0.068 0.000 0.815 270 L CB 0.798 42.846 42.059 -0.020 0.000 1.162 270 L HN 0.766 nan 8.230 nan 0.000 0.435 271 V N 1.444 121.412 119.914 0.090 0.000 3.040 271 V HA 0.551 4.671 4.120 0.001 0.000 0.312 271 V C 0.537 176.665 176.094 0.057 0.000 1.115 271 V CA 0.057 62.418 62.300 0.101 0.000 0.998 271 V CB 1.491 33.413 31.823 0.164 0.000 1.042 271 V HN 0.825 nan 8.190 nan 0.000 0.433 272 T N -1.458 113.123 114.554 0.045 0.000 3.021 272 T HA 0.099 4.449 4.350 0.001 0.000 0.245 272 T C 1.125 175.826 174.700 0.002 0.000 1.028 272 T CA 1.079 63.184 62.100 0.009 0.000 1.139 272 T CB -0.565 68.299 68.868 -0.007 0.000 0.884 272 T HN 1.527 nan 8.240 nan 0.000 0.457 273 N N 1.502 120.231 118.700 0.049 0.000 2.725 273 N HA -0.161 4.580 4.740 0.001 0.000 0.249 273 N C 0.021 175.554 175.510 0.039 0.000 1.103 273 N CA 0.592 53.688 53.050 0.077 0.000 0.707 273 N CB -1.594 36.938 38.487 0.075 0.000 1.043 273 N HN 0.971 nan 8.380 nan 0.000 0.553 274 A N -0.739 122.080 122.820 -0.001 0.000 2.346 274 A HA 0.592 4.912 4.320 0.001 0.000 0.255 274 A C 0.973 178.503 177.584 -0.091 0.000 1.113 274 A CA 0.743 52.757 52.037 -0.039 0.000 0.798 274 A CB 0.247 19.200 19.000 -0.079 0.000 1.073 274 A HN 0.840 nan 8.150 nan 0.000 0.502 275 T N -3.961 110.489 114.554 -0.174 0.000 2.838 275 T HA 0.614 4.965 4.350 0.001 0.000 0.292 275 T C 1.129 175.508 174.700 -0.536 0.000 1.113 275 T CA 0.005 61.881 62.100 -0.374 0.000 1.008 275 T CB 0.988 69.651 68.868 -0.341 0.000 1.259 275 T HN 1.708 nan 8.240 nan 0.000 0.520 276 A N 0.657 123.011 122.820 -0.777 0.000 1.944 276 A HA -0.099 4.222 4.320 0.001 0.000 0.222 276 A C -0.353 176.895 177.584 -0.561 0.000 1.237 276 A CA 2.439 54.071 52.037 -0.676 0.000 0.668 276 A CB -2.362 16.163 19.000 -0.790 0.000 0.830 276 A HN 0.753 nan 8.150 nan 0.000 0.471 277 P HA 0.035 nan 4.420 nan 0.000 0.219 277 P C 0.600 177.664 177.300 -0.393 0.000 1.146 277 P CA 1.257 64.053 63.100 -0.506 0.000 0.808 277 P CB -0.216 31.140 31.700 -0.574 0.000 0.779 278 A N 0.238 122.872 122.820 -0.311 0.000 2.520 278 A HA 0.426 4.747 4.320 0.001 0.000 0.245 278 A C 1.375 178.845 177.584 -0.190 0.000 1.072 278 A CA 0.466 52.378 52.037 -0.209 0.000 0.761 278 A CB -1.250 17.653 19.000 -0.162 0.000 1.004 278 A HN 0.345 nan 8.150 nan 0.000 0.499 279 G N 0.479 109.193 108.800 -0.143 0.000 2.295 279 G HA2 0.276 4.236 3.960 0.001 0.000 0.287 279 G HA3 0.276 4.236 3.960 0.001 0.000 0.287 279 G C 0.321 175.143 174.900 -0.129 0.000 1.055 279 G CA 0.954 45.985 45.100 -0.115 0.000 0.922 279 G HN 2.573 nan 8.290 nan 0.000 0.503 280 A N -0.898 121.832 122.820 -0.150 0.000 2.483 280 A HA 0.781 5.102 4.320 0.001 0.000 0.294 280 A C -0.444 177.045 177.584 -0.159 0.000 1.077 280 A CA 0.071 52.021 52.037 -0.146 0.000 0.633 280 A CB 0.615 19.512 19.000 -0.171 0.000 1.318 280 A HN 1.135 nan 8.150 nan 0.000 0.455 281 N N 0.313 118.937 118.700 -0.127 0.000 2.804 281 N HA 0.554 5.294 4.740 0.001 0.000 0.251 281 N C -0.879 174.580 175.510 -0.086 0.000 1.250 281 N CA -0.334 52.653 53.050 -0.104 0.000 0.820 281 N CB 0.206 38.663 38.487 -0.050 0.000 1.156 281 N HN 0.740 nan 8.380 nan 0.000 0.512 282 I N -0.944 119.551 120.570 -0.124 0.000 2.828 282 I HA 0.480 4.650 4.170 0.001 0.000 0.302 282 I C 0.220 176.356 176.117 0.032 0.000 1.101 282 I CA -0.888 60.383 61.300 -0.048 0.000 1.031 282 I CB 2.317 40.280 38.000 -0.062 0.000 1.231 282 I HN 0.179 nan 8.210 nan 0.000 0.427 283 E N 2.038 122.300 120.200 0.104 0.000 2.276 283 E HA 0.047 4.397 4.350 0.001 0.000 0.193 283 E C -0.178 176.556 176.600 0.223 0.000 0.983 283 E CA 0.395 56.909 56.400 0.190 0.000 0.861 283 E CB 0.328 30.115 29.700 0.145 0.000 0.817 283 E HN 0.737 nan 8.360 nan 0.000 0.485 284 Q N -0.299 119.601 119.800 0.166 0.000 2.687 284 Q HA 0.507 4.848 4.340 0.001 0.000 0.295 284 Q C -1.260 174.872 176.000 0.221 0.000 0.920 284 Q CA -1.094 54.777 55.803 0.114 0.000 0.766 284 Q CB 1.437 30.068 28.738 -0.178 0.000 1.467 284 Q HN 0.041 nan 8.270 nan 0.000 0.415 285 F N -1.866 118.009 119.950 -0.125 0.000 2.807 285 F HA 0.725 5.252 4.527 0.001 0.000 0.316 285 F C -2.139 173.617 175.800 -0.074 0.000 1.162 285 F CA -1.359 56.586 58.000 -0.092 0.000 0.910 285 F CB 0.490 39.440 39.000 -0.084 0.000 1.314 285 F HN 0.430 nan 8.300 nan 0.000 0.454 286 I N 2.557 123.107 120.570 -0.033 0.000 2.428 286 I HA 0.654 4.824 4.170 0.001 0.000 0.296 286 I C -1.051 175.118 176.117 0.088 0.000 0.985 286 I CA -0.481 60.773 61.300 -0.076 0.000 1.260 286 I CB 1.369 39.366 38.000 -0.005 0.000 1.389 286 I HN 0.576 nan 8.210 nan 0.000 0.484 287 F N 5.056 124.902 119.950 -0.174 0.000 2.639 287 F HA 0.550 5.077 4.527 0.001 0.000 0.320 287 F C 0.191 175.934 175.800 -0.095 0.000 1.128 287 F CA -0.958 56.993 58.000 -0.082 0.000 1.037 287 F CB 1.409 40.390 39.000 -0.033 0.000 1.288 287 F HN 0.661 nan 8.300 nan 0.000 0.463 288 A N 3.197 125.947 122.820 -0.116 0.000 2.822 288 A HA 0.207 4.528 4.320 0.001 0.000 0.287 288 A C 1.675 179.200 177.584 -0.099 0.000 1.479 288 A CA 1.732 53.611 52.037 -0.264 0.000 0.779 288 A CB -2.143 16.579 19.000 -0.463 0.000 1.022 288 A HN 2.782 nan 8.150 nan 0.000 0.532 289 G N -2.131 106.648 108.800 -0.035 0.000 2.153 289 G HA2 -0.266 3.695 3.960 0.001 0.000 0.252 289 G HA3 -0.266 3.695 3.960 0.001 0.000 0.252 289 G C 0.039 174.929 174.900 -0.016 0.000 0.994 289 G CA 1.458 46.554 45.100 -0.007 0.000 0.698 289 G HN 1.349 nan 8.290 nan 0.000 0.521 290 K N -0.970 119.407 120.400 -0.039 0.000 2.433 290 K HA 0.653 4.974 4.320 0.001 0.000 0.252 290 K C -0.605 175.933 176.600 -0.103 0.000 1.015 290 K CA -0.808 55.450 56.287 -0.049 0.000 0.860 290 K CB 1.453 33.926 32.500 -0.045 0.000 1.359 290 K HN 0.004 nan 8.250 nan 0.000 0.452 291 T N 1.924 116.406 114.554 -0.121 0.000 2.743 291 T HA 0.364 4.715 4.350 0.001 0.000 0.293 291 T C -0.212 174.251 174.700 -0.394 0.000 0.945 291 T CA -0.506 61.425 62.100 -0.283 0.000 1.030 291 T CB 0.155 68.853 68.868 -0.283 0.000 0.912 291 T HN 0.209 nan 8.240 nan 0.000 0.483 292 I N 3.833 124.033 120.570 -0.617 0.000 2.412 292 I HA 0.379 4.549 4.170 0.001 0.000 0.296 292 I C -0.566 175.228 176.117 -0.538 0.000 0.987 292 I CA -1.077 59.893 61.300 -0.549 0.000 1.180 292 I CB 1.118 38.575 38.000 -0.905 0.000 1.340 292 I HN 0.590 nan 8.210 nan 0.000 0.455 293 Y N 4.661 124.932 120.300 -0.048 0.000 2.360 293 Y HA 0.278 4.829 4.550 0.001 0.000 0.337 293 Y C -0.180 175.825 175.900 0.175 0.000 1.039 293 Y CA -0.804 57.337 58.100 0.067 0.000 1.109 293 Y CB 1.175 39.652 38.460 0.027 0.000 1.201 293 Y HN 0.396 nan 8.280 nan 0.000 0.458 294 Y N 4.479 124.928 120.300 0.248 0.000 2.751 294 Y HA 0.496 5.047 4.550 0.001 0.000 0.333 294 Y C -0.628 175.363 175.900 0.152 0.000 1.122 294 Y CA -0.952 57.270 58.100 0.204 0.000 1.367 294 Y CB 0.025 38.593 38.460 0.181 0.000 1.242 294 Y HN 0.518 nan 8.280 nan 0.000 0.505 295 R N 4.507 124.902 120.500 -0.176 0.000 2.409 295 R HA 0.310 4.651 4.340 0.001 0.000 0.313 295 R C -0.573 175.555 176.300 -0.286 0.000 0.953 295 R CA -0.748 55.241 56.100 -0.185 0.000 0.849 295 R CB 0.653 30.919 30.300 -0.056 0.000 1.171 295 R HN 0.848 nan 8.270 nan 0.000 0.458 296 N N 1.932 120.442 118.700 -0.318 0.000 2.726 296 N HA -0.216 4.525 4.740 0.001 0.000 0.253 296 N C 0.615 175.959 175.510 -0.277 0.000 1.059 296 N CA 0.224 53.132 53.050 -0.236 0.000 0.701 296 N CB -0.542 37.863 38.487 -0.136 0.000 0.899 296 N HN 1.115 nan 8.380 nan 0.000 0.548 297 G N -0.935 107.589 108.800 -0.460 0.000 2.205 297 G HA2 -0.346 3.615 3.960 0.001 0.000 0.269 297 G HA3 -0.346 3.615 3.960 0.001 0.000 0.269 297 G C 0.179 174.995 174.900 -0.139 0.000 0.977 297 G CA 1.015 45.978 45.100 -0.228 0.000 0.652 297 G HN 0.436 nan 8.290 nan 0.000 0.539 298 L N -0.383 120.698 121.223 -0.238 0.000 2.344 298 L HA 0.614 4.954 4.340 0.001 0.000 0.272 298 L C 0.168 177.067 176.870 0.049 0.000 1.035 298 L CA -1.111 53.692 54.840 -0.061 0.000 0.807 298 L CB 2.074 44.086 42.059 -0.079 0.000 1.237 298 L HN 0.105 nan 8.230 nan 0.000 0.442 299 C N 3.128 122.541 119.300 0.188 0.000 2.301 299 C HA 0.549 5.009 4.460 0.001 0.000 0.313 299 C C 0.090 175.206 174.990 0.210 0.000 1.121 299 C CA -0.761 58.447 59.018 0.317 0.000 1.507 299 C CB 0.009 28.027 27.740 0.462 0.000 1.975 299 C HN 0.507 nan 8.230 nan 0.000 0.425 300 V N 0.865 120.877 119.914 0.163 0.000 2.914 300 V HA 0.815 4.935 4.120 0.001 0.000 0.314 300 V C -0.438 175.751 176.094 0.158 0.000 1.084 300 V CA -0.662 61.708 62.300 0.116 0.000 0.963 300 V CB 1.895 33.751 31.823 0.055 0.000 1.025 300 V HN 0.654 nan 8.190 nan 0.000 0.432 301 D N 1.446 121.914 120.400 0.113 0.000 2.447 301 D HA 0.136 4.776 4.640 0.001 0.000 0.265 301 D C 1.116 177.505 176.300 0.150 0.000 1.250 301 D CA 0.105 54.194 54.000 0.147 0.000 1.046 301 D CB 0.447 41.283 40.800 0.060 0.000 1.095 301 D HN 0.856 nan 8.370 nan 0.000 0.555 302 E N -0.478 119.820 120.200 0.163 0.000 2.267 302 E HA -0.249 4.101 4.350 0.001 0.000 0.197 302 E C 0.530 177.113 176.600 -0.029 0.000 0.998 302 E CA 0.849 57.254 56.400 0.008 0.000 0.830 302 E CB -0.423 29.305 29.700 0.047 0.000 0.751 302 E HN 0.325 nan 8.360 nan 0.000 0.491 303 N N 0.498 119.200 118.700 0.002 0.000 2.398 303 N HA 0.037 4.778 4.740 0.001 0.000 0.188 303 N C 0.974 176.475 175.510 -0.016 0.000 1.122 303 N CA 0.921 53.965 53.050 -0.010 0.000 0.866 303 N CB 1.093 39.580 38.487 0.000 0.000 0.970 303 N HN 0.461 nan 8.380 nan 0.000 0.462 304 G N 0.624 109.416 108.800 -0.013 0.000 2.141 304 G HA2 -0.245 3.716 3.960 0.001 0.000 0.242 304 G HA3 -0.245 3.716 3.960 0.001 0.000 0.242 304 G C -0.006 174.889 174.900 -0.008 0.000 0.982 304 G CA 0.204 45.293 45.100 -0.018 0.000 0.662 304 G HN 0.283 nan 8.290 nan 0.000 0.527 305 T N 1.804 116.363 114.554 0.009 0.000 2.794 305 T HA 0.502 4.852 4.350 0.001 0.000 0.296 305 T C 1.003 175.720 174.700 0.028 0.000 0.949 305 T CA -0.344 61.764 62.100 0.013 0.000 1.101 305 T CB 1.274 70.154 68.868 0.020 0.000 0.905 305 T HN 0.326 nan 8.240 nan 0.000 0.516 306 L N 3.229 124.457 121.223 0.009 0.000 2.540 306 L HA 0.095 4.436 4.340 0.001 0.000 0.276 306 L C 0.525 177.466 176.870 0.119 0.000 1.212 306 L CA 0.242 55.095 54.840 0.021 0.000 0.893 306 L CB 0.441 42.437 42.059 -0.105 0.000 1.138 306 L HN 0.687 nan 8.230 nan 0.000 0.491 307 S N 2.709 118.531 115.700 0.203 0.000 2.204 307 S HA 0.565 5.036 4.470 0.001 0.000 0.178 307 S C 0.246 175.133 174.600 0.478 0.000 1.493 307 S CA -0.034 58.337 58.200 0.284 0.000 1.266 307 S CB 1.026 64.359 63.200 0.223 0.000 1.232 307 S HN 1.104 nan 8.310 nan 0.000 0.406 308 G N 1.862 110.936 108.800 0.458 0.000 2.710 308 G HA2 0.004 3.964 3.960 0.001 0.000 0.668 308 G HA3 0.004 3.964 3.960 0.001 0.000 0.668 308 G C -0.294 174.848 174.900 0.402 0.000 1.320 308 G CA -0.411 44.939 45.100 0.416 0.000 0.860 308 G HN 1.164 nan 8.290 nan 0.000 0.538 309 S N -2.099 113.746 115.700 0.242 0.000 2.806 309 S HA 0.860 5.330 4.470 0.001 0.000 0.315 309 S C 0.906 175.595 174.600 0.148 0.000 1.127 309 S CA 0.766 59.121 58.200 0.258 0.000 0.918 309 S CB 1.814 65.086 63.200 0.119 0.000 1.240 309 S HN 2.400 nan 8.310 nan 0.000 0.552 310 S N 0.193 115.980 115.700 0.146 0.000 2.846 310 S HA 0.312 4.782 4.470 0.001 0.000 0.249 310 S C 0.098 174.715 174.600 0.028 0.000 1.028 310 S CA -0.594 57.640 58.200 0.057 0.000 1.043 310 S CB -0.208 63.078 63.200 0.144 0.000 0.990 310 S HN 0.708 nan 8.310 nan 0.000 0.564 311 L N 4.024 125.268 121.223 0.036 0.000 2.417 311 L HA 0.537 4.878 4.340 0.001 0.000 0.268 311 L C 0.042 176.901 176.870 -0.018 0.000 1.158 311 L CA 0.779 55.628 54.840 0.016 0.000 0.819 311 L CB 1.160 43.232 42.059 0.021 0.000 1.112 311 L HN 0.553 nan 8.230 nan 0.000 0.458 312 T N 1.590 116.132 114.554 -0.021 0.000 2.912 312 T HA 0.322 4.672 4.350 0.001 0.000 0.288 312 T C 1.291 175.971 174.700 -0.034 0.000 1.030 312 T CA -0.900 61.186 62.100 -0.024 0.000 1.020 312 T CB 1.442 70.303 68.868 -0.012 0.000 1.056 312 T HN 0.525 nan 8.240 nan 0.000 0.480 313 M N 1.140 120.732 119.600 -0.014 0.000 2.108 313 M HA -0.026 4.455 4.480 0.001 0.000 0.261 313 M C 2.070 178.217 176.300 -0.256 0.000 1.066 313 M CA 1.328 56.565 55.300 -0.104 0.000 1.107 313 M CB -1.475 31.135 32.600 0.016 0.000 1.356 313 M HN 0.769 nan 8.290 nan 0.000 0.406 314 I N 0.801 121.338 120.570 -0.056 0.000 2.394 314 I HA -0.214 3.957 4.170 0.001 0.000 0.251 314 I C 2.053 178.057 176.117 -0.188 0.000 1.136 314 I CA 1.625 62.877 61.300 -0.082 0.000 1.425 314 I CB -0.316 37.763 38.000 0.131 0.000 1.079 314 I HN 0.342 nan 8.210 nan 0.000 0.425 315 E N -0.078 120.051 120.200 -0.119 0.000 2.152 315 E HA -0.105 4.246 4.350 0.001 0.000 0.192 315 E C 2.216 178.718 176.600 -0.163 0.000 0.983 315 E CA 0.921 57.248 56.400 -0.122 0.000 0.818 315 E CB -0.461 29.214 29.700 -0.042 0.000 0.758 315 E HN 0.652 nan 8.360 nan 0.000 0.467 316 G N 1.072 109.775 108.800 -0.161 0.000 2.402 316 G HA2 -0.208 3.753 3.960 0.001 0.000 0.216 316 G HA3 -0.208 3.753 3.960 0.001 0.000 0.216 316 G C 1.753 176.513 174.900 -0.233 0.000 1.162 316 G CA 0.459 45.473 45.100 -0.143 0.000 0.777 316 G HN 0.096 nan 8.290 nan 0.000 0.539 317 V N 0.778 120.469 119.914 -0.372 0.000 2.255 317 V HA -0.198 3.922 4.120 0.001 0.000 0.247 317 V C 2.819 178.592 176.094 -0.535 0.000 1.051 317 V CA 2.267 64.306 62.300 -0.434 0.000 1.018 317 V CB -0.483 31.006 31.823 -0.558 0.000 0.641 317 V HN 0.411 nan 8.190 nan 0.000 0.445 318 R N 0.250 120.275 120.500 -0.792 0.000 2.096 318 R HA -0.214 4.126 4.340 0.001 0.000 0.240 318 R C 2.185 178.136 176.300 -0.581 0.000 1.139 318 R CA 2.202 57.599 56.100 -1.172 0.000 0.952 318 R CB -0.370 29.338 30.300 -0.987 0.000 0.854 318 R HN 0.561 nan 8.270 nan 0.000 0.436 319 N N 0.815 119.336 118.700 -0.297 0.000 2.120 319 N HA -0.160 4.581 4.740 0.001 0.000 0.188 319 N C 1.938 177.348 175.510 -0.168 0.000 1.024 319 N CA 1.175 54.169 53.050 -0.093 0.000 0.852 319 N CB -0.317 38.247 38.487 0.129 0.000 1.003 319 N HN 0.279 nan 8.380 nan 0.000 0.424 320 L N 0.343 121.477 121.223 -0.148 0.000 2.083 320 L HA -0.112 4.229 4.340 0.001 0.000 0.209 320 L C 2.197 178.981 176.870 -0.143 0.000 1.083 320 L CA 0.723 55.499 54.840 -0.107 0.000 0.752 320 L CB -0.311 41.704 42.059 -0.074 0.000 0.899 320 L HN -0.016 nan 8.230 nan 0.000 0.433 321 V N -0.255 119.543 119.914 -0.193 0.000 2.283 321 V HA -0.221 3.900 4.120 0.001 0.000 0.243 321 V C 2.281 178.269 176.094 -0.177 0.000 1.039 321 V CA 1.740 63.959 62.300 -0.134 0.000 1.016 321 V CB -0.374 31.410 31.823 -0.065 0.000 0.650 321 V HN 0.456 nan 8.190 nan 0.000 0.449 322 E N -1.004 119.016 120.200 -0.300 0.000 2.208 322 E HA -0.133 4.217 4.350 0.001 0.000 0.193 322 E C 1.873 178.119 176.600 -0.591 0.000 0.988 322 E CA 1.025 57.170 56.400 -0.425 0.000 0.828 322 E CB -0.032 29.336 29.700 -0.552 0.000 0.763 322 E HN 0.689 nan 8.360 nan 0.000 0.478 323 H N -1.620 117.229 119.070 -0.369 0.000 2.885 323 H HA 0.206 4.762 4.556 0.000 0.000 0.260 323 H C 1.259 176.338 175.328 -0.415 0.000 0.985 323 H CA 0.189 55.914 56.048 -0.538 0.000 1.210 323 H CB 0.544 29.536 29.762 -1.284 0.000 1.466 323 H HN 0.151 nan 8.280 nan 0.000 0.493 324 C N 0.410 119.597 119.300 -0.189 0.000 2.974 324 C HA 0.363 4.824 4.460 0.001 0.000 0.282 324 C C 1.665 176.638 174.990 -0.030 0.000 1.292 324 C CA 0.322 59.301 59.018 -0.064 0.000 1.710 324 C CB -0.455 27.281 27.740 -0.007 0.000 2.036 324 C HN 0.757 nan 8.230 nan 0.000 0.629 325 G N 2.018 110.787 108.800 -0.052 0.000 2.283 325 G HA2 -0.267 3.694 3.960 0.001 0.000 0.280 325 G HA3 -0.267 3.694 3.960 0.001 0.000 0.280 325 G C -0.167 174.732 174.900 -0.001 0.000 1.029 325 G CA 0.180 45.266 45.100 -0.024 0.000 0.840 325 G HN 0.640 nan 8.290 nan 0.000 0.505 326 I N 0.670 121.237 120.570 -0.005 0.000 2.377 326 I HA 0.575 4.746 4.170 0.001 0.000 0.293 326 I C 1.023 177.155 176.117 0.024 0.000 0.987 326 I CA -0.734 60.578 61.300 0.019 0.000 1.185 326 I CB 1.688 39.702 38.000 0.023 0.000 1.341 326 I HN 0.278 nan 8.210 nan 0.000 0.455 327 A N 4.978 127.826 122.820 0.047 0.000 2.520 327 A HA 0.042 4.363 4.320 0.001 0.000 0.235 327 A C 1.025 178.650 177.584 0.069 0.000 1.065 327 A CA -0.226 51.849 52.037 0.065 0.000 0.764 327 A CB 0.250 19.303 19.000 0.089 0.000 1.002 327 A HN 0.824 nan 8.150 nan 0.000 0.502 328 L N 1.567 122.850 121.223 0.100 0.000 2.013 328 L HA -0.205 4.136 4.340 0.001 0.000 0.212 328 L C 2.266 179.153 176.870 0.028 0.000 1.073 328 L CA 3.001 57.917 54.840 0.126 0.000 0.753 328 L CB -0.744 41.439 42.059 0.206 0.000 0.890 328 L HN 0.926 nan 8.230 nan 0.000 0.432 329 D N -1.227 119.226 120.400 0.089 0.000 2.144 329 D HA -0.287 4.353 4.640 0.001 0.000 0.199 329 D C 1.887 178.101 176.300 -0.144 0.000 0.984 329 D CA 1.524 55.393 54.000 -0.218 0.000 0.834 329 D CB -0.260 40.658 40.800 0.196 0.000 0.955 329 D HN 0.538 nan 8.370 nan 0.000 0.465 330 E N 0.669 120.875 120.200 0.009 0.000 2.107 330 E HA -0.073 4.277 4.350 0.001 0.000 0.191 330 E C 2.207 178.779 176.600 -0.047 0.000 0.982 330 E CA 0.651 57.071 56.400 0.033 0.000 0.809 330 E CB -0.230 29.531 29.700 0.101 0.000 0.756 330 E HN 0.162 nan 8.360 nan 0.000 0.459 331 V N 0.468 120.349 119.914 -0.056 0.000 2.358 331 V HA -0.216 3.904 4.120 0.001 0.000 0.246 331 V C 2.208 178.210 176.094 -0.154 0.000 1.047 331 V CA 1.298 63.548 62.300 -0.083 0.000 1.035 331 V CB -0.462 31.317 31.823 -0.074 0.000 0.658 331 V HN 0.269 nan 8.190 nan 0.000 0.452 332 L N -0.230 120.871 121.223 -0.203 0.000 2.079 332 L HA -0.136 4.205 4.340 0.001 0.000 0.210 332 L C 2.544 179.338 176.870 -0.127 0.000 1.081 332 L CA 1.828 56.553 54.840 -0.191 0.000 0.752 332 L CB -0.927 40.817 42.059 -0.525 0.000 0.896 332 L HN 0.241 nan 8.230 nan 0.000 0.433 333 R N -1.396 118.969 120.500 -0.225 0.000 2.092 333 R HA -0.100 4.241 4.340 0.001 0.000 0.231 333 R C 2.159 178.042 176.300 -0.695 0.000 1.119 333 R CA 1.254 57.058 56.100 -0.492 0.000 0.970 333 R CB -0.292 29.526 30.300 -0.804 0.000 0.864 333 R HN 0.351 nan 8.270 nan 0.000 0.440 334 M N -0.490 118.865 119.600 -0.408 0.000 2.358 334 M HA -0.073 4.408 4.480 0.001 0.000 0.264 334 M C 1.870 178.169 176.300 -0.002 0.000 1.064 334 M CA 1.286 56.560 55.300 -0.044 0.000 1.093 334 M CB 0.129 32.770 32.600 0.067 0.000 1.401 334 M HN 0.158 nan 8.290 nan 0.000 0.440 335 A N -0.674 122.102 122.820 -0.074 0.000 2.390 335 A HA 0.126 4.446 4.320 0.001 0.000 0.232 335 A C 1.675 179.318 177.584 0.098 0.000 1.233 335 A CA 0.838 52.852 52.037 -0.039 0.000 0.907 335 A CB -0.214 18.617 19.000 -0.282 0.000 0.967 335 A HN 0.490 nan 8.150 nan 0.000 0.512 336 T N -3.710 110.886 114.554 0.070 0.000 3.413 336 T HA 0.130 4.481 4.350 0.001 0.000 0.187 336 T C 1.528 176.265 174.700 0.062 0.000 0.961 336 T CA 0.600 62.766 62.100 0.110 0.000 1.085 336 T CB -0.843 68.121 68.868 0.160 0.000 1.345 336 T HN 0.132 nan 8.240 nan 0.000 0.326 337 L N 0.779 122.004 121.223 0.003 0.000 2.012 337 L HA 0.010 4.351 4.340 0.001 0.000 0.210 337 L C 2.469 179.465 176.870 0.211 0.000 1.073 337 L CA 1.978 56.842 54.840 0.041 0.000 0.748 337 L CB -1.158 40.881 42.059 -0.033 0.000 0.891 337 L HN 0.399 nan 8.230 nan 0.000 0.431 338 Y N 0.490 120.856 120.300 0.110 0.000 2.089 338 Y HA -0.059 4.492 4.550 0.001 0.000 0.282 338 Y C -0.121 175.824 175.900 0.074 0.000 1.139 338 Y CA 0.779 58.975 58.100 0.159 0.000 1.123 338 Y CB -2.866 35.715 38.460 0.201 0.000 0.980 338 Y HN 0.304 nan 8.280 nan 0.000 0.493 339 P HA -0.106 nan 4.420 nan 0.000 0.220 339 P C 1.290 178.608 177.300 0.031 0.000 1.148 339 P CA 2.033 65.217 63.100 0.140 0.000 0.803 339 P CB -0.071 31.717 31.700 0.146 0.000 0.782 340 A N 0.898 123.748 122.820 0.049 0.000 1.898 340 A HA -0.151 4.169 4.320 0.001 0.000 0.216 340 A C 2.406 179.971 177.584 -0.031 0.000 1.181 340 A CA 1.190 53.233 52.037 0.011 0.000 0.620 340 A CB -0.992 18.028 19.000 0.034 0.000 0.819 340 A HN 0.087 nan 8.150 nan 0.000 0.442 341 R N -0.559 119.926 120.500 -0.026 0.000 2.115 341 R HA 0.019 4.360 4.340 0.001 0.000 0.226 341 R C 2.430 178.553 176.300 -0.295 0.000 1.100 341 R CA 0.985 57.038 56.100 -0.078 0.000 0.980 341 R CB -0.449 29.881 30.300 0.051 0.000 0.875 341 R HN 0.493 nan 8.270 nan 0.000 0.445 342 A N 2.079 124.577 122.820 -0.538 0.000 1.940 342 A HA -0.134 4.187 4.320 0.001 0.000 0.219 342 A C 2.048 179.472 177.584 -0.267 0.000 1.176 342 A CA 1.423 53.061 52.037 -0.664 0.000 0.631 342 A CB -0.495 18.290 19.000 -0.359 0.000 0.814 342 A HN 0.474 nan 8.150 nan 0.000 0.446 343 I N -5.000 115.451 120.570 -0.198 0.000 3.904 343 I HA 0.515 4.686 4.170 0.001 0.000 0.333 343 I C 1.030 177.084 176.117 -0.105 0.000 1.361 343 I CA 0.405 61.608 61.300 -0.161 0.000 1.116 343 I CB -0.163 37.731 38.000 -0.176 0.000 1.028 343 I HN 0.324 nan 8.210 nan 0.000 0.398 344 G N 2.475 111.222 108.800 -0.089 0.000 2.176 344 G HA2 -0.254 3.707 3.960 0.001 0.000 0.252 344 G HA3 -0.254 3.707 3.960 0.001 0.000 0.252 344 G C 0.535 175.413 174.900 -0.037 0.000 1.024 344 G CA 0.411 45.481 45.100 -0.051 0.000 0.755 344 G HN 0.899 nan 8.290 nan 0.000 0.507 345 V N -1.968 117.925 119.914 -0.036 0.000 3.319 345 V HA 0.424 4.545 4.120 0.001 0.000 0.317 345 V C 1.808 177.897 176.094 -0.008 0.000 1.411 345 V CA 0.986 63.273 62.300 -0.023 0.000 1.112 345 V CB 0.733 32.540 31.823 -0.027 0.000 1.031 345 V HN 0.469 nan 8.190 nan 0.000 0.448 346 E N 1.867 122.067 120.200 -0.001 0.000 2.338 346 E HA -0.266 4.085 4.350 0.001 0.000 0.197 346 E C 1.700 178.308 176.600 0.012 0.000 1.007 346 E CA 1.388 57.796 56.400 0.014 0.000 0.849 346 E CB -0.093 29.626 29.700 0.031 0.000 0.774 346 E HN 0.744 nan 8.360 nan 0.000 0.506 347 K N 1.359 121.763 120.400 0.007 0.000 2.365 347 K HA -0.068 4.253 4.320 0.001 0.000 0.199 347 K C 2.076 178.676 176.600 0.001 0.000 1.045 347 K CA 0.975 57.265 56.287 0.006 0.000 0.962 347 K CB 0.141 32.642 32.500 0.003 0.000 0.759 347 K HN 0.242 nan 8.250 nan 0.000 0.469 348 R N -1.129 119.370 120.500 -0.001 0.000 2.513 348 R HA 0.260 4.601 4.340 0.001 0.000 0.245 348 R C 0.096 176.394 176.300 -0.002 0.000 0.908 348 R CA -0.258 55.840 56.100 -0.004 0.000 1.023 348 R CB 0.369 30.666 30.300 -0.005 0.000 1.338 348 R HN -0.040 nan 8.270 nan 0.000 0.575 349 L N -1.054 120.170 121.223 0.001 0.000 2.403 349 L HA 0.629 4.969 4.340 0.001 0.000 0.253 349 L C 0.348 177.223 176.870 0.009 0.000 1.045 349 L CA -0.378 54.465 54.840 0.006 0.000 0.845 349 L CB 2.358 44.425 42.059 0.013 0.000 1.447 349 L HN 0.245 nan 8.230 nan 0.000 0.411 350 G N 0.063 108.871 108.800 0.014 0.000 2.259 350 G HA2 -0.196 3.765 3.960 0.001 0.000 0.217 350 G HA3 -0.196 3.765 3.960 0.001 0.000 0.217 350 G C 0.115 174.998 174.900 -0.027 0.000 1.001 350 G CA 0.150 45.258 45.100 0.014 0.000 0.627 350 G HN 0.882 nan 8.290 nan 0.000 0.501 351 T N -1.794 112.728 114.554 -0.053 0.000 2.841 351 T HA 0.715 5.065 4.350 0.001 0.000 0.296 351 T C -1.153 173.491 174.700 -0.092 0.000 1.166 351 T CA -0.842 61.185 62.100 -0.121 0.000 1.007 351 T CB 2.364 71.141 68.868 -0.152 0.000 1.253 351 T HN 0.596 nan 8.240 nan 0.000 0.511 352 L N 1.852 122.995 121.223 -0.133 0.000 2.314 352 L HA 0.807 5.147 4.340 0.001 0.000 0.275 352 L C 0.145 176.964 176.870 -0.084 0.000 1.068 352 L CA -0.133 54.650 54.840 -0.095 0.000 0.894 352 L CB -0.266 41.729 42.059 -0.106 0.000 1.275 352 L HN 1.138 nan 8.230 nan 0.000 0.432 353 A N 2.319 125.106 122.820 -0.055 0.000 2.594 353 A HA 0.913 5.233 4.320 0.001 0.000 0.291 353 A C -0.617 176.949 177.584 -0.029 0.000 1.105 353 A CA -0.390 51.624 52.037 -0.037 0.000 0.694 353 A CB 1.022 20.008 19.000 -0.023 0.000 1.291 353 A HN 0.574 nan 8.150 nan 0.000 0.410 354 A N -0.338 122.468 122.820 -0.023 0.000 2.524 354 A HA 0.507 4.827 4.320 0.001 0.000 0.250 354 A C 1.513 179.084 177.584 -0.021 0.000 1.078 354 A CA 1.179 53.202 52.037 -0.023 0.000 0.761 354 A CB -0.771 18.218 19.000 -0.018 0.000 1.012 354 A HN 2.819 nan 8.150 nan 0.000 0.500 355 G N 2.018 110.804 108.800 -0.024 0.000 2.308 355 G HA2 -0.197 3.763 3.960 0.001 0.000 0.221 355 G HA3 -0.197 3.763 3.960 0.001 0.000 0.221 355 G C 0.443 175.332 174.900 -0.020 0.000 1.032 355 G CA 0.220 45.307 45.100 -0.020 0.000 0.623 355 G HN 0.753 nan 8.290 nan 0.000 0.506 356 K N 1.251 121.639 120.400 -0.020 0.000 2.336 356 K HA 0.472 4.793 4.320 0.001 0.000 0.262 356 K C 1.103 177.692 176.600 -0.019 0.000 0.992 356 K CA -0.256 56.020 56.287 -0.018 0.000 0.927 356 K CB 0.884 33.372 32.500 -0.020 0.000 0.956 356 K HN 0.291 nan 8.250 nan 0.000 0.495 357 V N 1.334 121.240 119.914 -0.013 0.000 2.872 357 V HA -0.017 4.104 4.120 0.001 0.000 0.307 357 V C 0.883 176.970 176.094 -0.011 0.000 1.072 357 V CA -0.106 62.188 62.300 -0.010 0.000 1.148 357 V CB 0.777 32.599 31.823 -0.001 0.000 0.954 357 V HN 0.798 nan 8.190 nan 0.000 0.490 358 A N 4.042 126.855 122.820 -0.011 0.000 3.056 358 A HA 0.389 4.710 4.320 0.001 0.000 0.274 358 A C 0.170 177.761 177.584 0.011 0.000 1.661 358 A CA -0.259 51.772 52.037 -0.010 0.000 1.363 358 A CB -1.071 17.915 19.000 -0.024 0.000 1.139 358 A HN 0.774 nan 8.150 nan 0.000 0.598 359 N N 0.794 119.499 118.700 0.008 0.000 2.443 359 N HA 0.717 5.458 4.740 0.001 0.000 0.269 359 N C -1.019 174.490 175.510 -0.001 0.000 0.985 359 N CA -0.144 52.913 53.050 0.011 0.000 0.921 359 N CB 1.444 39.941 38.487 0.016 0.000 1.195 359 N HN 0.352 nan 8.380 nan 0.000 0.492 360 L N -0.170 121.048 121.223 -0.008 0.000 2.491 360 L HA 0.749 5.090 4.340 0.001 0.000 0.254 360 L C 0.069 176.902 176.870 -0.063 0.000 1.048 360 L CA -0.751 54.073 54.840 -0.026 0.000 0.855 360 L CB 1.887 43.951 42.059 0.007 0.000 1.466 360 L HN 0.274 nan 8.230 nan 0.000 0.409 361 T N -0.355 114.144 114.554 -0.091 0.000 2.923 361 T HA 0.891 5.241 4.350 0.001 0.000 0.311 361 T C -1.868 172.833 174.700 0.002 0.000 1.183 361 T CA -0.134 61.907 62.100 -0.098 0.000 1.020 361 T CB 1.591 70.273 68.868 -0.309 0.000 1.165 361 T HN 0.973 nan 8.240 nan 0.000 0.482 362 A N 3.400 126.246 122.820 0.043 0.000 2.371 362 A HA 0.940 5.261 4.320 0.001 0.000 0.311 362 A C -1.169 176.487 177.584 0.119 0.000 1.068 362 A CA -0.760 51.283 52.037 0.010 0.000 0.744 362 A CB 0.676 19.659 19.000 -0.029 0.000 1.239 362 A HN 0.992 nan 8.150 nan 0.000 0.435 363 F N -0.450 119.515 119.950 0.024 0.000 2.626 363 F HA 0.806 5.333 4.527 0.001 0.000 0.311 363 F C 0.142 175.919 175.800 -0.039 0.000 1.088 363 F CA -0.538 57.474 58.000 0.020 0.000 0.949 363 F CB 1.090 40.145 39.000 0.091 0.000 1.322 363 F HN 0.591 nan 8.300 nan 0.000 0.461 364 T N -1.950 112.661 114.554 0.095 0.000 2.881 364 T HA 0.416 4.766 4.350 0.001 0.000 0.278 364 T C -2.230 172.425 174.700 -0.076 0.000 0.982 364 T CA -2.002 60.074 62.100 -0.039 0.000 0.989 364 T CB 1.385 70.247 68.868 -0.010 0.000 1.058 364 T HN 0.448 nan 8.240 nan 0.000 0.529 365 P HA -0.125 nan 4.420 nan 0.000 0.219 365 P C 0.806 177.928 177.300 -0.297 0.000 1.144 365 P CA 1.180 64.127 63.100 -0.255 0.000 0.806 365 P CB -0.124 31.482 31.700 -0.156 0.000 0.771 366 D N -2.236 118.098 120.400 -0.110 0.000 2.319 366 D HA -0.055 4.585 4.640 0.001 0.000 0.230 366 D C 0.040 176.446 176.300 0.178 0.000 1.094 366 D CA -0.602 53.419 54.000 0.035 0.000 0.856 366 D CB -1.198 39.639 40.800 0.061 0.000 0.915 366 D HN 0.105 nan 8.370 nan 0.000 0.517 367 F N -0.213 119.834 119.950 0.162 0.000 3.071 367 F HA -0.229 4.298 4.527 0.001 0.000 0.295 367 F C -0.075 175.779 175.800 0.091 0.000 0.919 367 F CA 0.355 58.416 58.000 0.100 0.000 1.050 367 F CB -1.616 37.357 39.000 -0.045 0.000 1.040 367 F HN -0.027 nan 8.300 nan 0.000 0.692 368 K N 1.171 121.714 120.400 0.239 0.000 2.235 368 K HA 0.511 4.832 4.320 0.001 0.000 0.266 368 K C 0.204 176.926 176.600 0.204 0.000 0.980 368 K CA -0.795 55.599 56.287 0.178 0.000 0.849 368 K CB 1.679 34.249 32.500 0.117 0.000 1.098 368 K HN -0.029 nan 8.250 nan 0.000 0.445 369 I N 3.088 123.763 120.570 0.175 0.000 2.618 369 I HA -0.040 4.131 4.170 0.001 0.000 0.284 369 I C 1.634 177.813 176.117 0.104 0.000 1.146 369 I CA 0.527 61.926 61.300 0.166 0.000 1.425 369 I CB 0.129 38.199 38.000 0.115 0.000 1.383 369 I HN 0.706 nan 8.210 nan 0.000 0.562 370 T N 2.649 117.256 114.554 0.088 0.000 2.978 370 T HA 0.274 4.624 4.350 0.001 0.000 0.248 370 T C 0.648 175.361 174.700 0.022 0.000 1.018 370 T CA -0.031 62.094 62.100 0.042 0.000 1.026 370 T CB 0.683 69.566 68.868 0.024 0.000 1.032 370 T HN 0.537 nan 8.240 nan 0.000 0.485 371 K N 0.396 120.812 120.400 0.026 0.000 2.551 371 K HA 0.620 4.941 4.320 0.001 0.000 0.269 371 K C -1.714 174.888 176.600 0.005 0.000 0.949 371 K CA -0.675 55.616 56.287 0.007 0.000 0.849 371 K CB 2.560 35.059 32.500 -0.002 0.000 1.411 371 K HN -0.037 nan 8.250 nan 0.000 0.432 372 T N 1.818 116.370 114.554 -0.003 0.000 3.071 372 T HA 0.478 4.828 4.350 0.001 0.000 0.311 372 T C -0.920 173.781 174.700 0.002 0.000 1.042 372 T CA -0.574 61.517 62.100 -0.015 0.000 1.028 372 T CB 0.736 69.594 68.868 -0.018 0.000 1.068 372 T HN 0.356 nan 8.240 nan 0.000 0.451 373 I N 2.935 123.511 120.570 0.010 0.000 2.418 373 I HA 0.566 4.736 4.170 0.001 0.000 0.287 373 I C -0.686 175.452 176.117 0.035 0.000 1.008 373 I CA -1.111 60.212 61.300 0.039 0.000 1.104 373 I CB 1.985 40.032 38.000 0.078 0.000 1.264 373 I HN 0.266 nan 8.210 nan 0.000 0.438 374 V N 6.055 125.994 119.914 0.043 0.000 2.409 374 V HA 0.337 4.457 4.120 0.001 0.000 0.291 374 V C 0.302 176.423 176.094 0.046 0.000 1.020 374 V CA -0.728 61.598 62.300 0.043 0.000 0.848 374 V CB 1.404 33.256 31.823 0.049 0.000 0.990 374 V HN 0.869 nan 8.190 nan 0.000 0.430 375 N N 4.072 122.793 118.700 0.036 0.000 2.727 375 N HA -0.230 4.510 4.740 0.001 0.000 0.249 375 N C 1.260 176.792 175.510 0.037 0.000 1.048 375 N CA 1.353 54.420 53.050 0.028 0.000 0.714 375 N CB -0.846 37.655 38.487 0.024 0.000 0.959 375 N HN 1.518 nan 8.380 nan 0.000 0.544 376 G N -0.986 107.845 108.800 0.051 0.000 2.212 376 G HA2 -0.357 3.604 3.960 0.001 0.000 0.266 376 G HA3 -0.357 3.604 3.960 0.001 0.000 0.266 376 G C -0.002 175.009 174.900 0.185 0.000 0.978 376 G CA 0.654 45.809 45.100 0.092 0.000 0.632 376 G HN 0.653 nan 8.290 nan 0.000 0.537 377 N N 0.634 119.403 118.700 0.114 0.000 2.438 377 N HA 0.445 5.186 4.740 0.001 0.000 0.282 377 N C -0.342 175.204 175.510 0.061 0.000 1.037 377 N CA -0.437 52.666 53.050 0.090 0.000 0.942 377 N CB 1.366 39.886 38.487 0.055 0.000 1.136 377 N HN 0.335 nan 8.380 nan 0.000 0.481 378 E N 2.441 122.655 120.200 0.023 0.000 1.865 378 E HA 0.034 4.385 4.350 0.001 0.000 0.269 378 E C 0.926 177.523 176.600 -0.006 0.000 1.177 378 E CA -0.474 55.922 56.400 -0.007 0.000 0.932 378 E CB 0.338 29.997 29.700 -0.069 0.000 1.066 378 E HN 0.602 nan 8.360 nan 0.000 0.405 379 V N 1.911 121.829 119.914 0.007 0.000 3.129 379 V HA 0.095 4.216 4.120 0.001 0.000 0.259 379 V C 0.609 176.702 176.094 -0.001 0.000 1.116 379 V CA 0.109 62.413 62.300 0.006 0.000 1.127 379 V CB 0.141 31.973 31.823 0.016 0.000 0.742 379 V HN 0.250 nan 8.190 nan 0.000 0.474 380 V N 0.519 120.431 119.914 -0.003 0.000 2.588 380 V HA 0.634 4.754 4.120 0.001 0.000 0.304 380 V C -0.422 175.667 176.094 -0.008 0.000 1.042 380 V CA -0.034 62.264 62.300 -0.004 0.000 0.877 380 V CB 1.852 33.675 31.823 0.001 0.000 0.996 380 V HN 0.421 nan 8.190 nan 0.000 0.425 381 T N 4.840 119.389 114.554 -0.008 0.000 3.066 381 T HA 0.511 4.862 4.350 0.001 0.000 0.318 381 T C -0.761 173.936 174.700 -0.005 0.000 0.979 381 T CA -0.583 61.509 62.100 -0.013 0.000 1.025 381 T CB 1.234 70.088 68.868 -0.024 0.000 1.002 381 T HN 0.571 nan 8.240 nan 0.000 0.453 382 Q N 0.000 119.802 119.800 0.003 0.000 2.315 382 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 382 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 382 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 382 Q HN 0.000 nan 8.270 nan 0.000 0.481