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 2gjw_1_A DATA FIRST_RESID 1 DATA SEQUENCE HHHHIGGDFA VVKAKKSLER RGFGVKRGDK IYLHPLEVVY LQIKGIESFG DATA SEQUENCE ELEDVLSWAE SRMEDFSTYY FVYEDLRDRG NKVKIQGEFL LTKKPYLPIS DATA SEQUENCE ERKTIRMEEI AEKARNFDEL RLAVVDEESE ITYFRVYEPD MMGEQKEELP DATA SEQUENCE EIAGVLSDEY VITKQTEIFS RYFYGSEKGD LVTLSLIESL YLLDLGKLNL DATA SEQUENCE LNADREELVK RAREVERNFD RRYEVYRNLK ERGFVVKTGF KFGSEFRVYR DATA SEQUENCE KVESVDDLPH SEYLVDIADS REIRLIDLAR AVRLAQNVRK RMVFAYGKNY DATA SEQUENCE LCFERVKV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.053 175.328 -0.459 0.000 0.993 1 H CA 0.000 55.936 56.048 -0.187 0.000 1.023 1 H CB 0.000 29.691 29.762 -0.118 0.000 1.292 2 H N 2.606 121.358 119.070 -0.531 0.000 2.390 2 H HA -0.181 4.376 4.556 0.001 0.000 0.298 2 H C 1.738 176.722 175.328 -0.573 0.000 1.106 2 H CA 2.029 57.679 56.048 -0.663 0.000 1.297 2 H CB -0.912 28.688 29.762 -0.270 0.000 1.375 2 H HN 0.760 nan 8.280 nan 0.000 0.509 3 H N 0.417 118.764 119.070 -1.206 0.000 2.568 3 H HA -0.040 4.517 4.556 0.001 0.000 0.281 3 H C 1.104 176.174 175.328 -0.431 0.000 1.028 3 H CA 0.502 55.997 56.048 -0.923 0.000 1.199 3 H CB -0.685 28.696 29.762 -0.635 0.000 1.352 3 H HN 0.618 nan 8.280 nan 0.000 0.605 4 H N 0.525 119.167 119.070 -0.714 0.000 2.174 4 H HA 0.356 4.913 4.556 0.001 0.000 0.336 4 H C -0.190 174.952 175.328 -0.310 0.000 1.810 4 H CA -1.112 54.683 56.048 -0.422 0.000 1.416 4 H CB 0.262 29.857 29.762 -0.279 0.000 1.688 4 H HN 0.371 nan 8.280 nan 0.000 0.576 5 I N -0.333 120.195 120.570 -0.070 0.000 2.776 5 I HA 0.151 4.322 4.170 0.001 0.000 0.285 5 I C 0.412 176.368 176.117 -0.268 0.000 1.535 5 I CA 0.193 61.389 61.300 -0.174 0.000 1.303 5 I CB -0.288 37.689 38.000 -0.039 0.000 1.628 5 I HN 1.093 nan 8.210 nan 0.000 0.412 6 G N 3.467 112.020 108.800 -0.412 0.000 2.479 6 G HA2 0.747 4.708 3.960 0.001 0.000 0.275 6 G HA3 0.747 4.708 3.960 0.001 0.000 0.275 6 G C 0.483 175.335 174.900 -0.080 0.000 1.421 6 G CA 0.559 45.402 45.100 -0.429 0.000 1.059 6 G HN 1.479 nan 8.290 nan 0.000 0.535 7 G N -1.820 107.055 108.800 0.125 0.000 2.270 7 G HA2 -0.026 3.935 3.960 0.001 0.000 0.268 7 G HA3 -0.026 3.935 3.960 0.001 0.000 0.268 7 G C 0.388 175.486 174.900 0.329 0.000 1.312 7 G CA 0.653 45.885 45.100 0.219 0.000 1.050 7 G HN 0.483 nan 8.290 nan 0.000 0.474 8 D N -0.532 120.005 120.400 0.229 0.000 2.104 8 D HA 0.070 4.711 4.640 0.001 0.000 0.194 8 D C 0.872 177.222 176.300 0.084 0.000 0.994 8 D CA 1.390 55.461 54.000 0.118 0.000 0.830 8 D CB -0.080 40.818 40.800 0.163 0.000 0.959 8 D HN 0.154 nan 8.370 nan 0.000 0.452 9 F N -0.792 119.306 119.950 0.247 0.000 2.557 9 F HA 0.581 5.109 4.527 0.001 0.000 0.336 9 F C 0.432 176.389 175.800 0.262 0.000 1.058 9 F CA -1.295 56.890 58.000 0.308 0.000 0.988 9 F CB 1.231 40.441 39.000 0.352 0.000 1.275 9 F HN -0.275 nan 8.300 nan 0.000 0.488 10 A N 1.110 124.116 122.820 0.310 0.000 2.328 10 A HA 0.654 4.975 4.320 0.001 0.000 0.284 10 A C -1.024 176.588 177.584 0.045 0.000 1.160 10 A CA -0.528 51.489 52.037 -0.034 0.000 0.818 10 A CB 0.148 18.956 19.000 -0.321 0.000 1.087 10 A HN 0.498 nan 8.150 nan 0.000 0.504 11 V N 2.769 122.640 119.914 -0.072 0.000 2.427 11 V HA 0.585 4.705 4.120 0.001 0.000 0.286 11 V C -0.005 175.998 176.094 -0.152 0.000 1.034 11 V CA -0.536 61.620 62.300 -0.240 0.000 0.893 11 V CB 1.091 32.727 31.823 -0.312 0.000 0.982 11 V HN 0.624 nan 8.190 nan 0.000 0.452 12 V N 3.248 123.076 119.914 -0.144 0.000 2.876 12 V HA 0.482 4.602 4.120 0.001 0.000 0.312 12 V C -0.217 175.844 176.094 -0.055 0.000 1.085 12 V CA -1.140 61.132 62.300 -0.046 0.000 0.945 12 V CB 2.415 34.283 31.823 0.076 0.000 1.017 12 V HN 0.950 nan 8.190 nan 0.000 0.428 13 K N 3.900 124.285 120.400 -0.026 0.000 2.379 13 K HA 0.542 4.863 4.320 0.001 0.000 0.284 13 K C 0.240 176.838 176.600 -0.004 0.000 1.044 13 K CA 0.503 56.776 56.287 -0.024 0.000 0.974 13 K CB 0.694 33.183 32.500 -0.018 0.000 0.962 13 K HN 0.933 nan 8.250 nan 0.000 0.474 14 A N 5.268 128.087 122.820 -0.002 0.000 2.603 14 A HA 0.093 4.414 4.320 0.001 0.000 0.235 14 A C -0.503 177.089 177.584 0.014 0.000 1.035 14 A CA 0.614 52.661 52.037 0.017 0.000 0.755 14 A CB -0.268 18.745 19.000 0.021 0.000 0.954 14 A HN 0.807 nan 8.150 nan 0.000 0.511 15 K N 2.083 122.499 120.400 0.027 0.000 2.527 15 K HA 0.410 4.731 4.320 0.001 0.000 0.260 15 K C -0.307 176.318 176.600 0.040 0.000 0.937 15 K CA -1.104 55.193 56.287 0.017 0.000 0.826 15 K CB 1.635 34.128 32.500 -0.012 0.000 1.359 15 K HN 0.409 nan 8.250 nan 0.000 0.434 16 K N 0.622 121.042 120.400 0.034 0.000 2.147 16 K HA -0.132 4.188 4.320 0.001 0.000 0.205 16 K C 1.825 178.464 176.600 0.066 0.000 1.049 16 K CA 1.365 57.681 56.287 0.049 0.000 0.936 16 K CB -0.169 32.353 32.500 0.037 0.000 0.722 16 K HN 0.712 nan 8.250 nan 0.000 0.446 17 S N 1.257 116.986 115.700 0.048 0.000 2.378 17 S HA -0.186 4.284 4.470 0.001 0.000 0.229 17 S C 1.883 176.550 174.600 0.111 0.000 1.052 17 S CA 1.317 59.550 58.200 0.056 0.000 1.084 17 S CB -0.027 63.179 63.200 0.009 0.000 0.950 17 S HN 0.133 nan 8.310 nan 0.000 0.440 18 L N 1.229 122.524 121.223 0.119 0.000 2.162 18 L HA 0.253 4.594 4.340 0.001 0.000 0.205 18 L C 2.475 179.517 176.870 0.286 0.000 1.086 18 L CA 1.450 56.424 54.840 0.223 0.000 0.778 18 L CB -0.946 41.215 42.059 0.170 0.000 0.928 18 L HN 0.351 nan 8.230 nan 0.000 0.446 19 E N -0.658 119.651 120.200 0.181 0.000 2.110 19 E HA -0.202 4.149 4.350 0.001 0.000 0.193 19 E C 2.309 178.993 176.600 0.141 0.000 0.988 19 E CA 0.931 57.422 56.400 0.152 0.000 0.804 19 E CB -0.044 29.718 29.700 0.103 0.000 0.745 19 E HN 0.369 nan 8.360 nan 0.000 0.458 20 R N 0.316 120.897 120.500 0.135 0.000 2.066 20 R HA 0.033 4.373 4.340 0.001 0.000 0.232 20 R C 1.971 178.347 176.300 0.128 0.000 1.131 20 R CA 0.619 56.786 56.100 0.111 0.000 0.955 20 R CB 0.037 30.394 30.300 0.095 0.000 0.851 20 R HN -0.066 nan 8.270 nan 0.000 0.432 21 R N 0.403 121.029 120.500 0.210 0.000 2.328 21 R HA 0.010 4.351 4.340 0.001 0.000 0.206 21 R C 0.387 176.722 176.300 0.058 0.000 0.990 21 R CA 0.599 56.831 56.100 0.220 0.000 1.085 21 R CB -0.237 30.347 30.300 0.473 0.000 0.998 21 R HN 0.487 nan 8.270 nan 0.000 0.484 22 G N 1.103 109.957 108.800 0.090 0.000 2.323 22 G HA2 -0.304 3.657 3.960 0.001 0.000 0.292 22 G HA3 -0.304 3.657 3.960 0.001 0.000 0.292 22 G C 0.447 175.331 174.900 -0.026 0.000 1.040 22 G CA 0.280 45.392 45.100 0.020 0.000 0.942 22 G HN 0.293 nan 8.290 nan 0.000 0.506 23 F N 0.702 120.749 119.950 0.160 0.000 2.100 23 F HA 0.401 4.928 4.527 0.001 0.000 0.280 23 F C 2.371 178.301 175.800 0.216 0.000 1.276 23 F CA 1.622 59.749 58.000 0.213 0.000 1.109 23 F CB -0.778 38.366 39.000 0.240 0.000 0.982 23 F HN 0.329 nan 8.300 nan 0.000 0.506 24 G N -0.194 108.870 108.800 0.440 0.000 2.486 24 G HA2 0.374 4.334 3.960 0.001 0.000 0.272 24 G HA3 0.374 4.334 3.960 0.001 0.000 0.272 24 G C -1.166 173.874 174.900 0.233 0.000 1.426 24 G CA -0.426 44.877 45.100 0.339 0.000 1.058 24 G HN 0.143 nan 8.290 nan 0.000 0.531 25 V N 0.167 120.195 119.914 0.189 0.000 2.472 25 V HA 0.314 4.434 4.120 0.001 0.000 0.290 25 V C -0.520 175.660 176.094 0.145 0.000 1.037 25 V CA -0.815 61.560 62.300 0.125 0.000 0.908 25 V CB 1.587 33.431 31.823 0.036 0.000 0.985 25 V HN 0.581 nan 8.190 nan 0.000 0.454 26 K N 4.610 125.078 120.400 0.113 0.000 2.297 26 K HA 0.568 4.889 4.320 0.001 0.000 0.286 26 K C -0.270 176.397 176.600 0.112 0.000 1.053 26 K CA -0.065 56.285 56.287 0.104 0.000 0.940 26 K CB 0.487 33.034 32.500 0.079 0.000 1.019 26 K HN 0.489 nan 8.250 nan 0.000 0.475 27 R N 2.292 122.878 120.500 0.143 0.000 2.518 27 R HA 0.355 4.695 4.340 0.001 0.000 0.296 27 R C 0.152 176.520 176.300 0.113 0.000 1.080 27 R CA -0.190 56.001 56.100 0.151 0.000 0.922 27 R CB 1.733 32.208 30.300 0.292 0.000 1.184 27 R HN 0.854 nan 8.270 nan 0.000 0.445 28 G N 3.168 112.012 108.800 0.073 0.000 2.611 28 G HA2 -0.395 3.566 3.960 0.001 0.000 0.301 28 G HA3 -0.395 3.566 3.960 0.001 0.000 0.301 28 G C 0.259 175.185 174.900 0.042 0.000 1.233 28 G CA 0.686 45.818 45.100 0.052 0.000 0.993 28 G HN 0.780 nan 8.290 nan 0.000 0.553 29 D N 1.050 121.467 120.400 0.029 0.000 2.395 29 D HA 0.339 4.980 4.640 0.001 0.000 0.226 29 D C 0.625 176.924 176.300 -0.001 0.000 1.146 29 D CA 0.384 54.394 54.000 0.017 0.000 0.830 29 D CB 0.359 41.166 40.800 0.012 0.000 0.958 29 D HN 0.375 nan 8.370 nan 0.000 0.501 30 K N -0.052 120.342 120.400 -0.009 0.000 2.385 30 K HA 0.600 4.920 4.320 0.001 0.000 0.248 30 K C -0.773 175.776 176.600 -0.084 0.000 0.955 30 K CA -0.551 55.686 56.287 -0.083 0.000 0.816 30 K CB 2.684 35.082 32.500 -0.171 0.000 1.250 30 K HN -0.042 nan 8.250 nan 0.000 0.434 31 I N 2.810 123.303 120.570 -0.129 0.000 2.433 31 I HA 0.294 4.464 4.170 0.001 0.000 0.292 31 I C -0.969 175.052 176.117 -0.161 0.000 1.001 31 I CA -0.850 60.426 61.300 -0.041 0.000 1.119 31 I CB 1.134 39.172 38.000 0.063 0.000 1.289 31 I HN 0.500 nan 8.210 nan 0.000 0.438 32 Y N 6.509 126.820 120.300 0.019 0.000 2.518 32 Y HA 0.390 4.941 4.550 0.001 0.000 0.344 32 Y C -0.011 175.998 175.900 0.181 0.000 0.982 32 Y CA -0.461 57.635 58.100 -0.008 0.000 1.234 32 Y CB 0.638 38.877 38.460 -0.367 0.000 1.114 32 Y HN 0.317 nan 8.280 nan 0.000 0.515 33 L N 4.010 125.484 121.223 0.417 0.000 2.331 33 L HA 0.194 4.535 4.340 0.001 0.000 0.278 33 L C 0.421 177.726 176.870 0.724 0.000 1.106 33 L CA -0.369 54.768 54.840 0.494 0.000 0.824 33 L CB 0.386 42.638 42.059 0.321 0.000 1.142 33 L HN 0.633 nan 8.230 nan 0.000 0.443 34 H N 5.380 124.785 119.070 0.558 0.000 2.771 34 H HA 0.066 4.623 4.556 0.001 0.000 0.364 34 H C -1.732 173.642 175.328 0.077 0.000 1.133 34 H CA -0.788 55.367 56.048 0.179 0.000 1.423 34 H CB 1.162 31.010 29.762 0.144 0.000 1.425 34 H HN 0.323 nan 8.280 nan 0.000 0.606 35 P HA -0.214 nan 4.420 nan 0.000 0.216 35 P C 1.507 178.863 177.300 0.094 0.000 1.153 35 P CA 1.428 64.416 63.100 -0.187 0.000 0.858 35 P CB 0.135 31.425 31.700 -0.682 0.000 0.789 36 L N -0.758 120.622 121.223 0.261 0.000 2.079 36 L HA -0.222 4.119 4.340 0.001 0.000 0.210 36 L C 2.374 179.208 176.870 -0.061 0.000 1.081 36 L CA 1.702 56.590 54.840 0.080 0.000 0.752 36 L CB -0.887 41.001 42.059 -0.284 0.000 0.896 36 L HN 0.064 nan 8.230 nan 0.000 0.433 37 E N -0.496 119.740 120.200 0.060 0.000 2.028 37 E HA -0.151 4.200 4.350 0.001 0.000 0.190 37 E C 2.216 179.022 176.600 0.344 0.000 0.984 37 E CA 1.156 57.770 56.400 0.358 0.000 0.800 37 E CB -0.064 29.938 29.700 0.503 0.000 0.758 37 E HN 0.189 nan 8.360 nan 0.000 0.448 38 V N 1.169 121.174 119.914 0.152 0.000 2.218 38 V HA -0.344 3.777 4.120 0.001 0.000 0.251 38 V C 2.380 178.461 176.094 -0.021 0.000 1.057 38 V CA 2.033 64.231 62.300 -0.171 0.000 1.022 38 V CB -0.939 30.669 31.823 -0.359 0.000 0.645 38 V HN 0.148 nan 8.190 nan 0.000 0.451 39 V N -0.825 119.135 119.914 0.076 0.000 2.278 39 V HA -0.362 3.759 4.120 0.001 0.000 0.251 39 V C 2.197 178.428 176.094 0.229 0.000 1.062 39 V CA 2.795 65.151 62.300 0.093 0.000 1.038 39 V CB -1.022 30.823 31.823 0.038 0.000 0.646 39 V HN 0.630 nan 8.190 nan 0.000 0.447 40 Y N 0.609 121.126 120.300 0.362 0.000 2.070 40 Y HA -0.261 4.290 4.550 0.001 0.000 0.280 40 Y C 2.265 178.372 175.900 0.345 0.000 1.148 40 Y CA 1.876 60.291 58.100 0.524 0.000 1.125 40 Y CB -0.502 38.372 38.460 0.691 0.000 0.975 40 Y HN 0.147 nan 8.280 nan 0.000 0.492 41 L N -0.145 121.206 121.223 0.214 0.000 2.042 41 L HA -0.275 4.066 4.340 0.001 0.000 0.210 41 L C 2.605 179.534 176.870 0.098 0.000 1.076 41 L CA 1.865 56.746 54.840 0.068 0.000 0.749 41 L CB -0.796 41.357 42.059 0.157 0.000 0.893 41 L HN 0.277 nan 8.230 nan 0.000 0.432 42 Q N 0.467 120.402 119.800 0.224 0.000 1.975 42 Q HA -0.227 4.114 4.340 0.001 0.000 0.205 42 Q C 2.207 178.254 176.000 0.078 0.000 0.990 42 Q CA 1.946 57.868 55.803 0.198 0.000 0.845 42 Q CB -0.118 28.755 28.738 0.225 0.000 0.913 42 Q HN 0.291 nan 8.270 nan 0.000 0.420 43 I N 0.696 121.298 120.570 0.053 0.000 2.163 43 I HA -0.269 3.901 4.170 0.001 0.000 0.243 43 I C 2.013 178.131 176.117 0.001 0.000 1.085 43 I CA 1.547 62.872 61.300 0.042 0.000 1.347 43 I CB -1.183 36.877 38.000 0.099 0.000 1.044 43 I HN 0.272 nan 8.210 nan 0.000 0.408 44 K N 0.651 120.989 120.400 -0.103 0.000 2.362 44 K HA -0.014 4.306 4.320 0.001 0.000 0.200 44 K C 1.237 177.804 176.600 -0.054 0.000 1.046 44 K CA 0.834 57.046 56.287 -0.126 0.000 0.952 44 K CB -0.589 31.716 32.500 -0.325 0.000 0.753 44 K HN 0.530 nan 8.250 nan 0.000 0.466 45 G N 2.223 111.005 108.800 -0.030 0.000 2.225 45 G HA2 -0.262 3.699 3.960 0.001 0.000 0.264 45 G HA3 -0.262 3.699 3.960 0.001 0.000 0.264 45 G C 0.622 175.509 174.900 -0.023 0.000 1.060 45 G CA 0.545 45.640 45.100 -0.008 0.000 0.833 45 G HN 0.408 nan 8.290 nan 0.000 0.498 46 I N -2.231 118.316 120.570 -0.039 0.000 2.628 46 I HA 0.420 4.590 4.170 0.001 0.000 0.255 46 I C 0.793 176.877 176.117 -0.056 0.000 1.119 46 I CA 0.881 62.151 61.300 -0.049 0.000 1.448 46 I CB 0.108 38.068 38.000 -0.068 0.000 1.133 46 I HN 0.159 nan 8.210 nan 0.000 0.438 47 E N 0.194 120.377 120.200 -0.029 0.000 2.412 47 E HA 0.574 4.925 4.350 0.001 0.000 0.255 47 E C -1.090 175.452 176.600 -0.097 0.000 0.933 47 E CA -0.747 55.608 56.400 -0.075 0.000 0.823 47 E CB 1.544 31.204 29.700 -0.066 0.000 1.352 47 E HN 0.045 nan 8.360 nan 0.000 0.406 48 S N -0.523 114.954 115.700 -0.372 0.000 2.535 48 S HA 0.579 5.050 4.470 0.001 0.000 0.272 48 S C -1.568 172.673 174.600 -0.598 0.000 1.149 48 S CA -0.529 57.527 58.200 -0.241 0.000 0.888 48 S CB 0.282 63.446 63.200 -0.061 0.000 1.110 48 S HN 0.442 nan 8.310 nan 0.000 0.463 49 F N 2.289 122.267 119.950 0.046 0.000 2.802 49 F HA 0.552 5.080 4.527 0.001 0.000 0.346 49 F C 1.050 177.013 175.800 0.273 0.000 1.229 49 F CA 0.118 58.169 58.000 0.085 0.000 1.142 49 F CB 1.001 39.956 39.000 -0.075 0.000 1.146 49 F HN 0.962 nan 8.300 nan 0.000 0.510 50 G N 1.392 110.405 108.800 0.355 0.000 2.384 50 G HA2 -0.093 3.868 3.960 0.001 0.000 0.200 50 G HA3 -0.093 3.868 3.960 0.001 0.000 0.200 50 G C -0.950 173.984 174.900 0.056 0.000 1.205 50 G CA -0.715 44.462 45.100 0.128 0.000 1.116 50 G HN 0.306 nan 8.290 nan 0.000 0.547 51 E N 0.642 120.847 120.200 0.008 0.000 2.313 51 E HA 0.538 4.889 4.350 0.001 0.000 0.276 51 E C 1.368 177.988 176.600 0.034 0.000 1.031 51 E CA -0.509 55.897 56.400 0.010 0.000 0.857 51 E CB 2.059 31.750 29.700 -0.015 0.000 1.040 51 E HN 0.642 nan 8.360 nan 0.000 0.408 52 L N 2.940 124.183 121.223 0.033 0.000 1.989 52 L HA -0.268 4.073 4.340 0.001 0.000 0.211 52 L C 2.517 179.397 176.870 0.017 0.000 1.071 52 L CA 2.696 57.556 54.840 0.034 0.000 0.749 52 L CB -0.675 41.402 42.059 0.030 0.000 0.890 52 L HN 0.946 nan 8.230 nan 0.000 0.431 53 E N -1.046 119.160 120.200 0.011 0.000 2.136 53 E HA -0.336 4.015 4.350 0.001 0.000 0.202 53 E C 1.878 178.476 176.600 -0.002 0.000 1.019 53 E CA 2.136 58.538 56.400 0.002 0.000 0.819 53 E CB -0.396 29.305 29.700 0.002 0.000 0.739 53 E HN 0.614 nan 8.360 nan 0.000 0.458 54 D N -0.696 119.709 120.400 0.009 0.000 2.194 54 D HA -0.062 4.578 4.640 0.001 0.000 0.204 54 D C 2.016 178.339 176.300 0.038 0.000 0.964 54 D CA 0.897 54.907 54.000 0.018 0.000 0.846 54 D CB 0.288 41.099 40.800 0.019 0.000 0.962 54 D HN 0.177 nan 8.370 nan 0.000 0.490 55 V N 1.437 121.373 119.914 0.037 0.000 2.261 55 V HA -0.232 3.889 4.120 0.001 0.000 0.246 55 V C 2.686 178.796 176.094 0.026 0.000 1.047 55 V CA 1.183 63.513 62.300 0.050 0.000 1.015 55 V CB -0.537 31.308 31.823 0.037 0.000 0.642 55 V HN 0.212 nan 8.190 nan 0.000 0.446 56 L N -0.200 120.983 121.223 -0.066 0.000 2.141 56 L HA -0.110 4.231 4.340 0.001 0.000 0.209 56 L C 2.582 179.265 176.870 -0.312 0.000 1.094 56 L CA 1.379 56.084 54.840 -0.225 0.000 0.763 56 L CB -0.844 41.150 42.059 -0.108 0.000 0.908 56 L HN 0.265 nan 8.230 nan 0.000 0.437 57 S N -0.446 115.164 115.700 -0.150 0.000 2.356 57 S HA -0.222 4.249 4.470 0.001 0.000 0.223 57 S C 1.573 176.069 174.600 -0.172 0.000 1.032 57 S CA 1.575 59.691 58.200 -0.141 0.000 1.005 57 S CB -0.445 62.723 63.200 -0.054 0.000 0.867 57 S HN 0.624 nan 8.310 nan 0.000 0.449 58 W N 2.623 123.771 121.300 -0.252 0.000 2.379 58 W HA -0.074 4.587 4.660 0.001 0.000 0.307 58 W C 2.389 178.698 176.519 -0.349 0.000 1.200 58 W CA 1.241 58.433 57.345 -0.255 0.000 1.297 58 W CB -0.857 28.468 29.460 -0.226 0.000 1.140 58 W HN 0.235 nan 8.180 nan 0.000 0.507 59 A N 1.333 123.821 122.820 -0.552 0.000 1.849 59 A HA -0.346 3.975 4.320 0.001 0.000 0.217 59 A C 1.968 178.876 177.584 -1.127 0.000 1.202 59 A CA 2.679 54.111 52.037 -1.008 0.000 0.629 59 A CB -1.579 16.942 19.000 -0.799 0.000 0.834 59 A HN 0.640 nan 8.150 nan 0.000 0.447 60 E N 0.376 119.893 120.200 -1.138 0.000 2.268 60 E HA -0.145 4.206 4.350 0.001 0.000 0.195 60 E C 1.746 178.044 176.600 -0.503 0.000 0.995 60 E CA 1.539 57.422 56.400 -0.862 0.000 0.836 60 E CB -0.373 28.939 29.700 -0.646 0.000 0.763 60 E HN 0.652 nan 8.360 nan 0.000 0.491 61 S N 0.217 115.608 115.700 -0.517 0.000 2.489 61 S HA 0.051 4.521 4.470 0.001 0.000 0.228 61 S C 1.881 176.206 174.600 -0.458 0.000 0.995 61 S CA -0.100 57.865 58.200 -0.393 0.000 0.934 61 S CB 0.011 63.019 63.200 -0.320 0.000 0.771 61 S HN 0.186 nan 8.310 nan 0.000 0.522 62 R N 0.253 120.344 120.500 -0.680 0.000 2.100 62 R HA 0.342 4.682 4.340 0.001 0.000 0.220 62 R C 0.985 176.994 176.300 -0.486 0.000 1.091 62 R CA 0.527 56.225 56.100 -0.670 0.000 0.986 62 R CB -0.328 29.344 30.300 -1.048 0.000 0.888 62 R HN 0.461 nan 8.270 nan 0.000 0.444 63 M N 0.367 119.701 119.600 -0.442 0.000 2.513 63 M HA 0.272 4.753 4.480 0.001 0.000 0.291 63 M C -0.201 175.989 176.300 -0.182 0.000 1.190 63 M CA -0.346 54.786 55.300 -0.281 0.000 0.960 63 M CB 1.601 34.113 32.600 -0.146 0.000 1.517 63 M HN -0.132 nan 8.290 nan 0.000 0.499 64 E N 0.585 120.693 120.200 -0.154 0.000 2.234 64 E HA 0.173 4.524 4.350 0.001 0.000 0.266 64 E C -1.352 175.224 176.600 -0.040 0.000 0.877 64 E CA -0.320 56.026 56.400 -0.089 0.000 0.758 64 E CB 1.098 30.738 29.700 -0.100 0.000 1.170 64 E HN 0.622 nan 8.360 nan 0.000 0.415 65 D N 2.937 123.370 120.400 0.054 0.000 2.746 65 D HA -0.238 4.403 4.640 0.001 0.000 0.236 65 D C 0.450 176.870 176.300 0.201 0.000 1.129 65 D CA 0.615 54.701 54.000 0.143 0.000 0.691 65 D CB -1.442 39.494 40.800 0.226 0.000 1.077 65 D HN 0.468 nan 8.370 nan 0.000 0.432 66 F N 2.164 122.120 119.950 0.011 0.000 2.011 66 F HA -0.319 4.209 4.527 0.001 0.000 0.296 66 F C 2.479 178.326 175.800 0.078 0.000 1.144 66 F CA 2.829 60.826 58.000 -0.005 0.000 1.185 66 F CB -0.796 38.145 39.000 -0.098 0.000 0.961 66 F HN 0.124 nan 8.300 nan 0.000 0.485 67 S N -0.451 115.018 115.700 -0.386 0.000 2.400 67 S HA -0.225 4.245 4.470 0.001 0.000 0.232 67 S C 1.890 176.369 174.600 -0.202 0.000 1.025 67 S CA 1.652 59.523 58.200 -0.550 0.000 0.993 67 S CB -1.662 61.439 63.200 -0.165 0.000 0.808 67 S HN 0.609 nan 8.310 nan 0.000 0.478 68 T N 0.708 115.263 114.554 0.001 0.000 2.684 68 T HA -0.116 4.235 4.350 0.001 0.000 0.267 68 T C 1.515 176.209 174.700 -0.010 0.000 1.036 68 T CA 1.605 63.738 62.100 0.055 0.000 1.148 68 T CB -0.739 68.164 68.868 0.059 0.000 0.863 68 T HN 0.473 nan 8.240 nan 0.000 0.436 69 Y N -0.022 120.233 120.300 -0.075 0.000 2.314 69 Y HA 0.018 4.568 4.550 0.001 0.000 0.293 69 Y C 2.377 178.233 175.900 -0.074 0.000 1.129 69 Y CA 0.412 58.484 58.100 -0.046 0.000 1.201 69 Y CB -0.478 37.972 38.460 -0.016 0.000 0.999 69 Y HN 0.251 nan 8.280 nan 0.000 0.541 70 Y N -0.709 119.455 120.300 -0.226 0.000 2.114 70 Y HA -0.273 4.278 4.550 0.001 0.000 0.284 70 Y C 1.888 177.718 175.900 -0.117 0.000 1.143 70 Y CA 1.440 59.346 58.100 -0.323 0.000 1.135 70 Y CB -0.932 37.009 38.460 -0.865 0.000 0.980 70 Y HN 0.027 nan 8.280 nan 0.000 0.499 71 F N -0.537 119.274 119.950 -0.231 0.000 2.171 71 F HA -0.179 4.349 4.527 0.001 0.000 0.300 71 F C 2.410 178.055 175.800 -0.258 0.000 1.090 71 F CA 1.343 59.186 58.000 -0.261 0.000 1.293 71 F CB -1.123 37.821 39.000 -0.094 0.000 1.013 71 F HN -0.062 nan 8.300 nan 0.000 0.486 72 V N -0.922 118.973 119.914 -0.031 0.000 2.270 72 V HA -0.331 3.789 4.120 0.001 0.000 0.245 72 V C 2.116 178.127 176.094 -0.139 0.000 1.043 72 V CA 1.935 64.174 62.300 -0.102 0.000 1.014 72 V CB -1.174 30.564 31.823 -0.142 0.000 0.645 72 V HN 0.352 nan 8.190 nan 0.000 0.447 73 Y N 1.214 121.375 120.300 -0.231 0.000 2.114 73 Y HA -0.326 4.225 4.550 0.001 0.000 0.282 73 Y C 2.738 178.410 175.900 -0.378 0.000 1.165 73 Y CA 2.483 60.431 58.100 -0.253 0.000 1.148 73 Y CB -0.164 38.202 38.460 -0.157 0.000 0.972 73 Y HN 0.361 nan 8.280 nan 0.000 0.504 74 E N -0.439 119.553 120.200 -0.347 0.000 2.204 74 E HA -0.253 4.098 4.350 0.001 0.000 0.194 74 E C 1.591 178.069 176.600 -0.204 0.000 0.989 74 E CA 1.404 57.603 56.400 -0.335 0.000 0.824 74 E CB -0.243 29.192 29.700 -0.442 0.000 0.756 74 E HN 0.673 nan 8.360 nan 0.000 0.477 75 D N -0.076 120.220 120.400 -0.174 0.000 2.103 75 D HA -0.114 4.527 4.640 0.001 0.000 0.199 75 D C 2.105 178.297 176.300 -0.179 0.000 0.978 75 D CA 1.024 54.964 54.000 -0.101 0.000 0.829 75 D CB -0.006 40.779 40.800 -0.025 0.000 0.981 75 D HN 0.189 nan 8.370 nan 0.000 0.464 76 L N -0.130 120.910 121.223 -0.305 0.000 2.131 76 L HA -0.074 4.267 4.340 0.001 0.000 0.210 76 L C 2.672 179.313 176.870 -0.381 0.000 1.092 76 L CA 0.650 55.258 54.840 -0.386 0.000 0.759 76 L CB -0.444 41.308 42.059 -0.512 0.000 0.903 76 L HN 0.018 nan 8.230 nan 0.000 0.435 77 R N 0.509 120.704 120.500 -0.509 0.000 2.062 77 R HA -0.119 4.222 4.340 0.001 0.000 0.231 77 R C 1.591 177.797 176.300 -0.157 0.000 1.136 77 R CA 1.442 57.257 56.100 -0.475 0.000 0.948 77 R CB -0.713 29.025 30.300 -0.938 0.000 0.845 77 R HN 0.317 nan 8.270 nan 0.000 0.430 78 D N 0.110 120.478 120.400 -0.054 0.000 2.403 78 D HA -0.077 4.563 4.640 0.001 0.000 0.227 78 D C 1.288 177.588 176.300 -0.000 0.000 0.995 78 D CA 0.658 54.693 54.000 0.058 0.000 0.928 78 D CB -0.108 40.753 40.800 0.102 0.000 0.887 78 D HN 0.110 nan 8.370 nan 0.000 0.529 79 R N -0.910 119.551 120.500 -0.065 0.000 2.334 79 R HA 0.232 4.572 4.340 0.001 0.000 0.216 79 R C 1.175 177.440 176.300 -0.059 0.000 0.905 79 R CA 0.435 56.496 56.100 -0.066 0.000 1.064 79 R CB 0.596 30.831 30.300 -0.107 0.000 1.046 79 R HN 0.153 nan 8.270 nan 0.000 0.508 80 G N 0.576 109.345 108.800 -0.051 0.000 2.175 80 G HA2 -0.245 3.715 3.960 0.001 0.000 0.244 80 G HA3 -0.245 3.715 3.960 0.001 0.000 0.244 80 G C -0.214 174.642 174.900 -0.072 0.000 0.982 80 G CA -0.412 44.667 45.100 -0.036 0.000 0.641 80 G HN 0.297 nan 8.290 nan 0.000 0.527 81 N N 1.162 119.786 118.700 -0.127 0.000 2.520 81 N HA 0.269 5.010 4.740 0.001 0.000 0.273 81 N C 0.212 175.602 175.510 -0.200 0.000 1.155 81 N CA 0.112 53.073 53.050 -0.149 0.000 0.967 81 N CB 0.709 39.089 38.487 -0.180 0.000 1.092 81 N HN 0.368 nan 8.380 nan 0.000 0.457 82 K N 0.967 121.268 120.400 -0.165 0.000 2.350 82 K HA 0.235 4.555 4.320 0.001 0.000 0.279 82 K C -0.485 175.986 176.600 -0.215 0.000 1.027 82 K CA -0.171 55.987 56.287 -0.216 0.000 0.969 82 K CB 0.821 33.240 32.500 -0.135 0.000 0.954 82 K HN 0.203 nan 8.250 nan 0.000 0.474 83 V N 3.869 123.616 119.914 -0.277 0.000 2.409 83 V HA 0.224 4.345 4.120 0.001 0.000 0.291 83 V C -0.351 175.742 176.094 -0.003 0.000 1.020 83 V CA -0.846 61.337 62.300 -0.195 0.000 0.848 83 V CB 1.439 32.979 31.823 -0.472 0.000 0.990 83 V HN 0.645 nan 8.190 nan 0.000 0.430 84 K N 4.511 124.937 120.400 0.042 0.000 2.265 84 K HA 0.597 4.918 4.320 0.001 0.000 0.267 84 K C -0.965 175.707 176.600 0.120 0.000 0.994 84 K CA -0.615 55.726 56.287 0.091 0.000 0.860 84 K CB 1.620 34.168 32.500 0.080 0.000 1.099 84 K HN 0.473 nan 8.250 nan 0.000 0.448 85 I N 2.682 123.314 120.570 0.104 0.000 2.441 85 I HA 0.093 4.264 4.170 0.001 0.000 0.287 85 I C 0.070 176.252 176.117 0.109 0.000 1.049 85 I CA 0.289 61.623 61.300 0.056 0.000 1.381 85 I CB 0.844 38.725 38.000 -0.199 0.000 1.409 85 I HN 0.463 nan 8.210 nan 0.000 0.523 86 Q N 4.862 124.754 119.800 0.152 0.000 2.406 86 Q HA 0.414 4.755 4.340 0.001 0.000 0.244 86 Q C 0.315 176.455 176.000 0.232 0.000 0.884 86 Q CA 0.169 56.092 55.803 0.200 0.000 0.813 86 Q CB 1.338 30.223 28.738 0.244 0.000 1.368 86 Q HN 0.944 nan 8.270 nan 0.000 0.439 87 G N 3.804 112.701 108.800 0.162 0.000 2.634 87 G HA2 -0.426 3.534 3.960 0.001 0.000 0.318 87 G HA3 -0.426 3.534 3.960 0.001 0.000 0.318 87 G C 0.423 175.321 174.900 -0.002 0.000 1.207 87 G CA 0.868 46.031 45.100 0.104 0.000 0.987 87 G HN 0.798 nan 8.290 nan 0.000 0.547 88 E N 0.329 120.430 120.200 -0.164 0.000 2.474 88 E HA 0.395 4.746 4.350 0.001 0.000 0.195 88 E C 0.187 176.548 176.600 -0.400 0.000 1.039 88 E CA -0.227 55.987 56.400 -0.310 0.000 0.881 88 E CB 0.076 29.516 29.700 -0.433 0.000 0.970 88 E HN 0.405 nan 8.360 nan 0.000 0.486 89 F N 1.000 120.959 119.950 0.014 0.000 2.450 89 F HA 0.493 5.020 4.527 0.001 0.000 0.328 89 F C 0.165 176.020 175.800 0.091 0.000 1.068 89 F CA -1.247 56.743 58.000 -0.016 0.000 1.007 89 F CB 0.936 39.770 39.000 -0.277 0.000 1.251 89 F HN -0.194 nan 8.300 nan 0.000 0.492 90 L N 2.753 124.162 121.223 0.309 0.000 2.333 90 L HA 0.522 4.862 4.340 0.001 0.000 0.280 90 L C -1.205 175.822 176.870 0.262 0.000 1.004 90 L CA -0.785 54.200 54.840 0.242 0.000 0.820 90 L CB 1.498 43.666 42.059 0.181 0.000 1.247 90 L HN 0.330 nan 8.230 nan 0.000 0.416 91 L N 2.417 123.752 121.223 0.185 0.000 2.334 91 L HA 0.727 5.068 4.340 0.001 0.000 0.273 91 L C 0.624 177.560 176.870 0.110 0.000 1.013 91 L CA -0.042 54.900 54.840 0.170 0.000 0.816 91 L CB 1.991 44.125 42.059 0.125 0.000 1.278 91 L HN 0.794 nan 8.230 nan 0.000 0.431 92 T N -2.417 112.213 114.554 0.127 0.000 2.405 92 T HA 0.356 4.707 4.350 0.001 0.000 0.197 92 T C 1.082 175.808 174.700 0.044 0.000 0.784 92 T CA -0.469 61.661 62.100 0.051 0.000 1.262 92 T CB 0.400 69.304 68.868 0.061 0.000 2.105 92 T HN 0.334 nan 8.240 nan 0.000 0.474 93 K N 0.909 121.324 120.400 0.027 0.000 2.103 93 K HA 0.039 4.360 4.320 0.001 0.000 0.207 93 K C 0.472 177.071 176.600 -0.002 0.000 1.048 93 K CA 1.004 57.295 56.287 0.006 0.000 0.930 93 K CB -0.048 32.446 32.500 -0.010 0.000 0.716 93 K HN 0.239 nan 8.250 nan 0.000 0.444 94 K N 0.738 121.144 120.400 0.009 0.000 2.156 94 K HA 0.333 4.653 4.320 0.001 0.000 0.250 94 K C -2.692 173.806 176.600 -0.171 0.000 0.955 94 K CA -2.592 53.620 56.287 -0.125 0.000 0.855 94 K CB 1.220 33.562 32.500 -0.264 0.000 1.101 94 K HN -0.190 nan 8.250 nan 0.000 0.434 95 P HA 0.290 nan 4.420 nan 0.000 0.286 95 P C -1.242 175.841 177.300 -0.361 0.000 1.269 95 P CA -0.206 62.767 63.100 -0.213 0.000 0.787 95 P CB 0.281 31.857 31.700 -0.206 0.000 0.920 96 Y N 2.107 122.457 120.300 0.082 0.000 2.391 96 Y HA 0.505 5.055 4.550 0.001 0.000 0.341 96 Y C -0.262 175.745 175.900 0.178 0.000 0.965 96 Y CA -1.093 57.088 58.100 0.135 0.000 1.067 96 Y CB 2.057 40.583 38.460 0.110 0.000 1.199 96 Y HN 0.169 nan 8.280 nan 0.000 0.450 97 L N 6.725 128.112 121.223 0.274 0.000 2.294 97 L HA 0.684 5.025 4.340 0.001 0.000 0.283 97 L C -2.973 173.874 176.870 -0.037 0.000 1.015 97 L CA -2.716 52.167 54.840 0.073 0.000 0.831 97 L CB 1.233 43.334 42.059 0.070 0.000 1.217 97 L HN 0.270 nan 8.230 nan 0.000 0.420 98 P HA 0.470 nan 4.420 nan 0.000 0.280 98 P C -1.225 175.911 177.300 -0.274 0.000 1.244 98 P CA -0.186 62.687 63.100 -0.378 0.000 0.784 98 P CB 1.282 32.448 31.700 -0.889 0.000 0.913 99 I N 1.628 122.111 120.570 -0.144 0.000 2.841 99 I HA 0.380 4.551 4.170 0.001 0.000 0.298 99 I C -0.828 175.256 176.117 -0.055 0.000 1.304 99 I CA -0.668 60.586 61.300 -0.077 0.000 1.019 99 I CB 2.054 40.026 38.000 -0.047 0.000 1.282 99 I HN 0.357 nan 8.210 nan 0.000 0.432 100 S N 4.439 120.119 115.700 -0.033 0.000 2.610 100 S HA 0.337 4.808 4.470 0.001 0.000 0.273 100 S C 1.078 175.659 174.600 -0.031 0.000 1.274 100 S CA 0.325 58.511 58.200 -0.023 0.000 1.023 100 S CB 1.195 64.394 63.200 -0.002 0.000 0.962 100 S HN 0.837 nan 8.310 nan 0.000 0.523 101 E N 1.815 121.997 120.200 -0.029 0.000 2.197 101 E HA -0.291 4.060 4.350 0.001 0.000 0.205 101 E C 1.614 178.189 176.600 -0.041 0.000 1.029 101 E CA 1.524 57.905 56.400 -0.032 0.000 0.828 101 E CB -0.054 29.629 29.700 -0.027 0.000 0.737 101 E HN 0.656 nan 8.360 nan 0.000 0.464 102 R N 0.450 120.931 120.500 -0.033 0.000 2.193 102 R HA 0.054 4.395 4.340 0.001 0.000 0.213 102 R C 0.658 176.932 176.300 -0.044 0.000 1.055 102 R CA 0.387 56.467 56.100 -0.034 0.000 0.995 102 R CB -0.097 30.191 30.300 -0.020 0.000 0.893 102 R HN 0.035 nan 8.270 nan 0.000 0.459 103 K N 1.505 121.877 120.400 -0.048 0.000 2.149 103 K HA 0.082 4.403 4.320 0.001 0.000 0.245 103 K C 0.675 177.227 176.600 -0.080 0.000 1.024 103 K CA 0.104 56.358 56.287 -0.054 0.000 0.899 103 K CB 0.521 32.994 32.500 -0.045 0.000 1.038 103 K HN 0.096 nan 8.250 nan 0.000 0.496 104 T N -1.655 112.850 114.554 -0.081 0.000 2.918 104 T HA 0.668 5.019 4.350 0.001 0.000 0.286 104 T C 0.506 175.139 174.700 -0.113 0.000 1.026 104 T CA -0.954 61.081 62.100 -0.108 0.000 1.031 104 T CB 0.820 69.633 68.868 -0.092 0.000 1.046 104 T HN 0.449 nan 8.240 nan 0.000 0.479 105 I N -0.952 119.525 120.570 -0.154 0.000 3.133 105 I HA 0.745 4.915 4.170 0.001 0.000 0.311 105 I C -0.783 175.245 176.117 -0.148 0.000 1.072 105 I CA -1.615 59.603 61.300 -0.137 0.000 1.015 105 I CB 1.911 39.826 38.000 -0.141 0.000 1.233 105 I HN 0.744 nan 8.210 nan 0.000 0.473 106 R N 2.302 122.726 120.500 -0.126 0.000 2.628 106 R HA 0.461 4.802 4.340 0.001 0.000 0.288 106 R C 0.813 177.006 176.300 -0.178 0.000 0.980 106 R CA -0.929 55.088 56.100 -0.138 0.000 0.891 106 R CB 2.487 32.733 30.300 -0.089 0.000 1.188 106 R HN 0.599 nan 8.270 nan 0.000 0.450 107 M N 1.237 120.667 119.600 -0.283 0.000 2.080 107 M HA -0.160 4.321 4.480 0.001 0.000 0.260 107 M C 1.199 177.183 176.300 -0.527 0.000 1.068 107 M CA 2.040 57.053 55.300 -0.477 0.000 1.109 107 M CB -0.659 31.458 32.600 -0.805 0.000 1.342 107 M HN 0.586 nan 8.290 nan 0.000 0.405 108 E N 0.619 120.568 120.200 -0.418 0.000 2.058 108 E HA -0.229 4.122 4.350 0.001 0.000 0.194 108 E C 1.841 178.413 176.600 -0.046 0.000 0.997 108 E CA 1.633 57.967 56.400 -0.110 0.000 0.801 108 E CB -0.578 29.169 29.700 0.079 0.000 0.746 108 E HN 0.635 nan 8.360 nan 0.000 0.450 109 E N 0.524 120.696 120.200 -0.047 0.000 2.130 109 E HA -0.227 4.124 4.350 0.001 0.000 0.196 109 E C 1.696 178.300 176.600 0.007 0.000 0.998 109 E CA 1.295 57.690 56.400 -0.009 0.000 0.806 109 E CB 0.065 29.754 29.700 -0.019 0.000 0.738 109 E HN 0.211 nan 8.360 nan 0.000 0.459 110 I N 0.800 121.354 120.570 -0.026 0.000 2.731 110 I HA 0.005 4.176 4.170 0.001 0.000 0.260 110 I C 2.602 178.715 176.117 -0.006 0.000 1.138 110 I CA 0.911 62.218 61.300 0.011 0.000 1.461 110 I CB -1.528 36.495 38.000 0.039 0.000 1.128 110 I HN 0.127 nan 8.210 nan 0.000 0.438 111 A N 1.004 123.784 122.820 -0.067 0.000 1.892 111 A HA -0.278 4.043 4.320 0.001 0.000 0.218 111 A C 2.278 179.891 177.584 0.047 0.000 1.188 111 A CA 2.268 54.292 52.037 -0.021 0.000 0.631 111 A CB -0.633 18.372 19.000 0.009 0.000 0.822 111 A HN 0.382 nan 8.150 nan 0.000 0.447 112 E N 0.226 120.463 120.200 0.061 0.000 2.038 112 E HA -0.199 4.152 4.350 0.001 0.000 0.195 112 E C 1.926 178.598 176.600 0.121 0.000 1.000 112 E CA 2.035 58.487 56.400 0.086 0.000 0.803 112 E CB -0.312 29.439 29.700 0.084 0.000 0.750 112 E HN 0.618 nan 8.360 nan 0.000 0.448 113 K N -0.321 120.168 120.400 0.148 0.000 2.020 113 K HA -0.122 4.199 4.320 0.001 0.000 0.212 113 K C 2.123 178.853 176.600 0.217 0.000 1.050 113 K CA 1.537 57.969 56.287 0.243 0.000 0.929 113 K CB -0.368 32.294 32.500 0.269 0.000 0.714 113 K HN 0.222 nan 8.250 nan 0.000 0.443 114 A N 1.164 124.060 122.820 0.126 0.000 2.070 114 A HA -0.152 4.169 4.320 0.001 0.000 0.220 114 A C 1.922 179.547 177.584 0.068 0.000 1.159 114 A CA 1.178 53.265 52.037 0.085 0.000 0.656 114 A CB -0.328 18.691 19.000 0.031 0.000 0.800 114 A HN 0.224 nan 8.150 nan 0.000 0.453 115 R N -0.326 120.213 120.500 0.066 0.000 2.073 115 R HA -0.047 4.293 4.340 0.001 0.000 0.229 115 R C 1.428 177.720 176.300 -0.014 0.000 1.120 115 R CA 1.342 57.461 56.100 0.032 0.000 0.967 115 R CB -0.237 30.086 30.300 0.039 0.000 0.862 115 R HN 0.494 nan 8.270 nan 0.000 0.436 116 N N -0.258 118.442 118.700 -0.000 0.000 2.409 116 N HA -0.040 4.701 4.740 0.001 0.000 0.179 116 N C -0.376 174.869 175.510 -0.440 0.000 1.032 116 N CA 0.892 53.837 53.050 -0.175 0.000 0.898 116 N CB 0.327 38.754 38.487 -0.099 0.000 0.971 116 N HN 0.024 nan 8.380 nan 0.000 0.441 117 F N 0.851 120.704 119.950 -0.161 0.000 2.532 117 F HA 0.220 4.748 4.527 0.001 0.000 0.365 117 F C 0.004 175.704 175.800 -0.167 0.000 1.112 117 F CA -1.450 56.410 58.000 -0.234 0.000 1.082 117 F CB 1.020 39.742 39.000 -0.464 0.000 1.319 117 F HN -0.279 nan 8.300 nan 0.000 0.457 118 D N 1.739 122.127 120.400 -0.020 0.000 2.414 118 D HA 0.117 4.758 4.640 0.001 0.000 0.242 118 D C 0.803 177.080 176.300 -0.039 0.000 1.129 118 D CA 1.099 55.083 54.000 -0.026 0.000 0.885 118 D CB 0.679 41.450 40.800 -0.049 0.000 1.198 118 D HN 0.658 nan 8.370 nan 0.000 0.437 119 E N 0.190 120.365 120.200 -0.042 0.000 3.496 119 E HA -0.244 4.107 4.350 0.001 0.000 0.300 119 E C -0.405 176.129 176.600 -0.109 0.000 0.877 119 E CA 0.228 56.582 56.400 -0.077 0.000 1.050 119 E CB -1.286 28.352 29.700 -0.102 0.000 1.532 119 E HN 0.470 nan 8.360 nan 0.000 0.447 120 L N 0.512 121.687 121.223 -0.080 0.000 2.536 120 L HA 0.170 4.511 4.340 0.001 0.000 0.294 120 L C 0.115 176.933 176.870 -0.088 0.000 1.257 120 L CA 1.210 55.984 54.840 -0.111 0.000 0.850 120 L CB 0.482 42.525 42.059 -0.027 0.000 1.105 120 L HN 0.151 nan 8.230 nan 0.000 0.517 121 R N 3.325 123.749 120.500 -0.127 0.000 2.686 121 R HA 0.605 4.946 4.340 0.001 0.000 0.286 121 R C -1.369 175.077 176.300 0.244 0.000 0.969 121 R CA -0.732 55.407 56.100 0.066 0.000 0.898 121 R CB 1.338 31.650 30.300 0.020 0.000 1.183 121 R HN 0.499 nan 8.270 nan 0.000 0.456 122 L N 2.361 123.790 121.223 0.344 0.000 2.283 122 L HA 0.433 4.774 4.340 0.001 0.000 0.287 122 L C -0.230 176.831 176.870 0.318 0.000 1.073 122 L CA 0.061 55.096 54.840 0.324 0.000 0.822 122 L CB 1.068 43.341 42.059 0.356 0.000 1.186 122 L HN 0.787 nan 8.230 nan 0.000 0.436 123 A N 5.271 128.211 122.820 0.200 0.000 2.316 123 A HA 0.572 4.893 4.320 0.001 0.000 0.311 123 A C -0.393 177.123 177.584 -0.114 0.000 1.339 123 A CA -0.464 51.542 52.037 -0.051 0.000 0.960 123 A CB 0.020 19.006 19.000 -0.023 0.000 1.152 123 A HN 0.396 nan 8.150 nan 0.000 0.547 124 V N 4.216 124.064 119.914 -0.111 0.000 2.383 124 V HA 0.224 4.345 4.120 0.001 0.000 0.275 124 V C 0.063 176.085 176.094 -0.120 0.000 1.036 124 V CA -0.450 61.823 62.300 -0.046 0.000 0.889 124 V CB 1.316 33.199 31.823 0.099 0.000 0.985 124 V HN 0.553 nan 8.190 nan 0.000 0.459 125 V N 5.454 125.311 119.914 -0.095 0.000 2.348 125 V HA 0.263 4.383 4.120 0.001 0.000 0.270 125 V C 0.224 176.279 176.094 -0.064 0.000 1.037 125 V CA -0.743 61.502 62.300 -0.091 0.000 0.872 125 V CB 1.119 32.923 31.823 -0.031 0.000 1.002 125 V HN 1.047 nan 8.190 nan 0.000 0.464 126 D N 3.200 123.551 120.400 -0.081 0.000 2.433 126 D HA 0.097 4.738 4.640 0.001 0.000 0.255 126 D C 0.738 177.000 176.300 -0.063 0.000 1.226 126 D CA -0.591 53.373 54.000 -0.060 0.000 1.015 126 D CB 0.855 41.621 40.800 -0.056 0.000 1.091 126 D HN 0.487 nan 8.370 nan 0.000 0.527 127 E N -1.207 118.966 120.200 -0.046 0.000 2.511 127 E HA -0.065 4.286 4.350 0.001 0.000 0.196 127 E C 0.565 177.132 176.600 -0.056 0.000 1.066 127 E CA 0.420 56.798 56.400 -0.035 0.000 0.871 127 E CB 0.007 29.696 29.700 -0.019 0.000 0.863 127 E HN 0.505 nan 8.360 nan 0.000 0.520 128 E N 0.256 120.404 120.200 -0.086 0.000 2.403 128 E HA -0.012 4.339 4.350 0.001 0.000 0.188 128 E C 0.397 176.868 176.600 -0.215 0.000 1.056 128 E CA 0.372 56.705 56.400 -0.113 0.000 0.892 128 E CB 0.277 29.923 29.700 -0.091 0.000 1.049 128 E HN 0.208 nan 8.360 nan 0.000 0.465 129 S N -0.224 115.311 115.700 -0.274 0.000 3.257 129 S HA -0.247 4.224 4.470 0.001 0.000 0.300 129 S C 0.189 174.510 174.600 -0.464 0.000 1.275 129 S CA 1.008 58.876 58.200 -0.555 0.000 1.023 129 S CB -1.512 60.965 63.200 -1.204 0.000 1.180 129 S HN 0.338 nan 8.310 nan 0.000 0.660 130 E N 0.873 120.911 120.200 -0.270 0.000 2.383 130 E HA 0.503 4.853 4.350 0.001 0.000 0.264 130 E C 0.599 177.079 176.600 -0.199 0.000 1.050 130 E CA -0.106 56.172 56.400 -0.204 0.000 0.896 130 E CB 0.656 30.273 29.700 -0.139 0.000 0.982 130 E HN 0.616 nan 8.360 nan 0.000 0.424 131 I N 1.165 121.607 120.570 -0.214 0.000 2.493 131 I HA 0.256 4.426 4.170 0.001 0.000 0.298 131 I C -0.075 175.848 176.117 -0.323 0.000 0.998 131 I CA -0.515 60.593 61.300 -0.321 0.000 1.137 131 I CB 2.006 39.726 38.000 -0.467 0.000 1.310 131 I HN 0.203 nan 8.210 nan 0.000 0.445 132 T N 4.531 118.869 114.554 -0.360 0.000 2.881 132 T HA 0.460 4.811 4.350 0.001 0.000 0.291 132 T C -0.968 173.488 174.700 -0.407 0.000 0.990 132 T CA -0.498 61.413 62.100 -0.316 0.000 0.976 132 T CB 0.654 69.404 68.868 -0.197 0.000 0.970 132 T HN 0.171 nan 8.240 nan 0.000 0.438 133 Y N 1.979 122.125 120.300 -0.256 0.000 2.320 133 Y HA 0.604 5.155 4.550 0.001 0.000 0.334 133 Y C -0.237 175.430 175.900 -0.388 0.000 1.055 133 Y CA -1.136 56.881 58.100 -0.139 0.000 1.143 133 Y CB 0.847 39.322 38.460 0.025 0.000 1.193 133 Y HN 0.541 nan 8.280 nan 0.000 0.477 134 F N 2.566 122.692 119.950 0.293 0.000 2.426 134 F HA 0.459 4.987 4.527 0.001 0.000 0.348 134 F C 0.316 176.273 175.800 0.263 0.000 1.124 134 F CA -1.014 57.161 58.000 0.293 0.000 1.008 134 F CB 1.249 40.469 39.000 0.366 0.000 1.139 134 F HN 0.341 nan 8.300 nan 0.000 0.452 135 R N 2.325 123.029 120.500 0.340 0.000 2.490 135 R HA 0.661 5.002 4.340 0.001 0.000 0.280 135 R C -1.461 174.977 176.300 0.230 0.000 1.077 135 R CA -0.268 55.964 56.100 0.220 0.000 1.065 135 R CB 0.898 31.281 30.300 0.139 0.000 1.003 135 R HN 0.537 nan 8.270 nan 0.000 0.470 136 V N 6.171 126.148 119.914 0.106 0.000 2.525 136 V HA 0.413 4.533 4.120 0.001 0.000 0.299 136 V C -1.292 174.836 176.094 0.056 0.000 1.034 136 V CA -0.707 61.507 62.300 -0.144 0.000 0.863 136 V CB 1.106 32.759 31.823 -0.283 0.000 0.999 136 V HN 0.832 nan 8.190 nan 0.000 0.423 137 Y N 0.767 120.955 120.300 -0.187 0.000 2.571 137 Y HA 0.632 5.183 4.550 0.001 0.000 0.341 137 Y C -0.322 175.542 175.900 -0.059 0.000 1.076 137 Y CA -1.232 56.814 58.100 -0.090 0.000 1.029 137 Y CB 1.463 39.898 38.460 -0.042 0.000 1.308 137 Y HN 0.492 nan 8.280 nan 0.000 0.461 138 E N 5.301 125.531 120.200 0.050 0.000 2.159 138 E HA 0.142 4.493 4.350 0.001 0.000 0.272 138 E C -2.209 174.432 176.600 0.069 0.000 1.138 138 E CA -1.454 54.961 56.400 0.026 0.000 0.915 138 E CB 0.646 30.394 29.700 0.079 0.000 1.028 138 E HN 0.450 nan 8.360 nan 0.000 0.423 139 P HA 0.123 nan 4.420 nan 0.000 0.279 139 P C -0.023 177.307 177.300 0.050 0.000 1.282 139 P CA -0.316 62.796 63.100 0.021 0.000 0.788 139 P CB 1.019 32.590 31.700 -0.215 0.000 1.139 140 D N -0.855 119.603 120.400 0.096 0.000 2.183 140 D HA 0.026 4.667 4.640 0.001 0.000 0.205 140 D C 0.689 177.011 176.300 0.037 0.000 0.962 140 D CA 0.699 54.747 54.000 0.081 0.000 0.849 140 D CB -0.346 40.521 40.800 0.111 0.000 0.978 140 D HN 0.121 nan 8.370 nan 0.000 0.488 141 M N -0.208 119.405 119.600 0.022 0.000 2.249 141 M HA -0.212 4.268 4.480 0.001 0.000 0.198 141 M C -0.926 175.469 176.300 0.159 0.000 0.394 141 M CA 0.741 56.075 55.300 0.055 0.000 0.427 141 M CB -1.585 30.815 32.600 -0.332 0.000 1.307 141 M HN 0.067 nan 8.290 nan 0.000 0.924 142 M N -0.500 119.103 119.600 0.006 0.000 2.259 142 M HA 0.669 5.149 4.480 0.001 0.000 0.304 142 M C 0.799 176.728 176.300 -0.619 0.000 1.019 142 M CA -0.563 54.589 55.300 -0.247 0.000 0.922 142 M CB 1.939 34.467 32.600 -0.120 0.000 1.600 142 M HN 0.338 nan 8.290 nan 0.000 0.433 143 G N 1.713 109.899 108.800 -1.023 0.000 2.462 143 G HA2 0.570 4.531 3.960 0.001 0.000 0.319 143 G HA3 0.570 4.531 3.960 0.001 0.000 0.319 143 G C 0.277 174.935 174.900 -0.403 0.000 1.171 143 G CA -0.296 44.238 45.100 -0.943 0.000 0.920 143 G HN 0.712 nan 8.290 nan 0.000 0.499 144 E N -0.043 120.005 120.200 -0.254 0.000 2.472 144 E HA -0.004 4.347 4.350 0.001 0.000 0.196 144 E C 0.469 177.018 176.600 -0.085 0.000 1.033 144 E CA 0.018 56.338 56.400 -0.133 0.000 0.886 144 E CB 0.487 30.135 29.700 -0.087 0.000 0.944 144 E HN 0.428 nan 8.360 nan 0.000 0.492 145 Q N 2.048 121.795 119.800 -0.087 0.000 2.359 145 Q HA 0.075 4.416 4.340 0.001 0.000 0.249 145 Q C -0.420 175.585 176.000 0.007 0.000 1.181 145 Q CA 0.507 56.302 55.803 -0.014 0.000 0.897 145 Q CB 0.219 28.968 28.738 0.019 0.000 1.424 145 Q HN 0.062 nan 8.270 nan 0.000 0.478 146 K N 2.620 123.034 120.400 0.023 0.000 2.276 146 K HA 0.110 4.431 4.320 0.001 0.000 0.283 146 K C 0.604 177.258 176.600 0.091 0.000 1.044 146 K CA -0.130 56.181 56.287 0.040 0.000 0.944 146 K CB 1.286 33.801 32.500 0.026 0.000 1.012 146 K HN 0.486 nan 8.250 nan 0.000 0.472 147 E N 1.581 121.833 120.200 0.086 0.000 2.067 147 E HA -0.073 4.278 4.350 0.001 0.000 0.194 147 E C -0.534 176.091 176.600 0.041 0.000 0.950 147 E CA 0.009 56.471 56.400 0.103 0.000 0.872 147 E CB 0.207 29.952 29.700 0.075 0.000 0.877 147 E HN 0.563 nan 8.360 nan 0.000 0.470 148 E N 0.932 121.115 120.200 -0.028 0.000 2.937 148 E HA -0.173 4.177 4.350 0.001 0.000 0.152 148 E C -1.607 174.905 176.600 -0.147 0.000 1.769 148 E CA 0.166 56.537 56.400 -0.048 0.000 0.688 148 E CB -1.422 28.288 29.700 0.017 0.000 1.091 148 E HN 0.155 nan 8.360 nan 0.000 0.362 149 L N 4.101 125.181 121.223 -0.240 0.000 2.325 149 L HA 0.584 4.925 4.340 0.001 0.000 0.279 149 L C -1.399 175.344 176.870 -0.210 0.000 1.054 149 L CA -2.208 52.389 54.840 -0.406 0.000 0.804 149 L CB 0.795 42.595 42.059 -0.432 0.000 1.200 149 L HN 0.334 nan 8.230 nan 0.000 0.436 150 P HA -0.048 nan 4.420 nan 0.000 0.271 150 P C -0.881 176.376 177.300 -0.071 0.000 1.228 150 P CA -0.150 62.923 63.100 -0.045 0.000 0.797 150 P CB 0.504 32.225 31.700 0.034 0.000 0.914 151 E N 0.153 120.331 120.200 -0.037 0.000 2.109 151 E HA 0.417 4.768 4.350 0.001 0.000 0.278 151 E C -0.299 176.285 176.600 -0.026 0.000 0.954 151 E CA -0.450 55.925 56.400 -0.042 0.000 0.779 151 E CB -0.148 29.535 29.700 -0.029 0.000 1.093 151 E HN 0.338 nan 8.360 nan 0.000 0.401 152 I N 0.008 120.556 120.570 -0.037 0.000 2.797 152 I HA 0.921 5.092 4.170 0.001 0.000 0.307 152 I C -0.807 175.300 176.117 -0.017 0.000 1.033 152 I CA -1.231 60.059 61.300 -0.017 0.000 1.071 152 I CB 2.294 40.288 38.000 -0.011 0.000 1.255 152 I HN 0.437 nan 8.210 nan 0.000 0.445 153 A N 3.263 126.081 122.820 -0.004 0.000 2.331 153 A HA 0.910 5.231 4.320 0.001 0.000 0.320 153 A C -0.228 177.358 177.584 0.004 0.000 1.138 153 A CA -0.326 51.709 52.037 -0.003 0.000 0.790 153 A CB 1.139 20.138 19.000 -0.001 0.000 1.206 153 A HN 1.155 nan 8.150 nan 0.000 0.470 154 G N -0.200 108.601 108.800 0.002 0.000 2.619 154 G HA2 0.567 4.527 3.960 0.001 0.000 0.296 154 G HA3 0.567 4.527 3.960 0.001 0.000 0.296 154 G C -1.599 173.305 174.900 0.006 0.000 1.334 154 G CA -0.488 44.617 45.100 0.009 0.000 0.934 154 G HN 0.835 nan 8.290 nan 0.000 0.476 155 V N 2.521 122.441 119.914 0.010 0.000 2.384 155 V HA 0.349 4.470 4.120 0.001 0.000 0.287 155 V C 0.034 176.135 176.094 0.012 0.000 1.020 155 V CA -0.925 61.379 62.300 0.007 0.000 0.850 155 V CB 1.443 33.269 31.823 0.006 0.000 0.987 155 V HN 0.680 nan 8.190 nan 0.000 0.436 156 L N 4.896 126.121 121.223 0.003 0.000 2.367 156 L HA 0.488 4.828 4.340 0.001 0.000 0.275 156 L C 0.154 177.028 176.870 0.007 0.000 1.129 156 L CA 0.824 55.665 54.840 0.002 0.000 0.839 156 L CB 1.362 43.410 42.059 -0.019 0.000 1.133 156 L HN 0.731 nan 8.230 nan 0.000 0.453 157 S N 3.796 119.510 115.700 0.023 0.000 2.461 157 S HA 0.284 4.755 4.470 0.001 0.000 0.216 157 S C 0.195 174.824 174.600 0.048 0.000 1.201 157 S CA -0.158 58.061 58.200 0.031 0.000 1.171 157 S CB 0.137 63.361 63.200 0.040 0.000 1.169 157 S HN 0.938 nan 8.310 nan 0.000 0.456 158 D N 3.272 123.680 120.400 0.013 0.000 4.590 158 D HA -0.261 4.380 4.640 0.001 0.000 0.236 158 D C 0.676 176.956 176.300 -0.034 0.000 0.534 158 D CA 2.703 56.702 54.000 -0.001 0.000 1.368 158 D CB -0.963 39.850 40.800 0.022 0.000 0.860 158 D HN 0.713 nan 8.370 nan 0.000 0.382 159 E N -1.335 118.863 120.200 -0.003 0.000 2.526 159 E HA 0.208 4.559 4.350 0.001 0.000 0.208 159 E C -0.537 175.761 176.600 -0.503 0.000 0.997 159 E CA -0.122 56.138 56.400 -0.233 0.000 0.961 159 E CB 0.882 30.421 29.700 -0.269 0.000 1.030 159 E HN 0.376 nan 8.360 nan 0.000 0.483 160 Y N -0.596 119.682 120.300 -0.036 0.000 2.544 160 Y HA 0.297 4.847 4.550 0.001 0.000 0.342 160 Y C -0.318 175.570 175.900 -0.021 0.000 1.062 160 Y CA -1.605 56.481 58.100 -0.023 0.000 1.023 160 Y CB 1.304 39.754 38.460 -0.018 0.000 1.308 160 Y HN -0.244 nan 8.280 nan 0.000 0.457 161 V N 1.314 121.310 119.914 0.136 0.000 2.472 161 V HA 0.733 4.854 4.120 0.001 0.000 0.290 161 V C -0.537 175.608 176.094 0.086 0.000 1.037 161 V CA -0.736 61.612 62.300 0.079 0.000 0.908 161 V CB 1.050 32.898 31.823 0.040 0.000 0.985 161 V HN 0.650 nan 8.190 nan 0.000 0.454 162 I N 4.189 124.791 120.570 0.054 0.000 2.412 162 I HA 0.668 4.839 4.170 0.001 0.000 0.296 162 I C 0.238 176.373 176.117 0.029 0.000 0.987 162 I CA -0.244 61.077 61.300 0.036 0.000 1.180 162 I CB 1.915 39.925 38.000 0.015 0.000 1.340 162 I HN 0.865 nan 8.210 nan 0.000 0.455 163 T N 3.601 118.174 114.554 0.032 0.000 2.903 163 T HA 0.362 4.713 4.350 0.001 0.000 0.299 163 T C 0.397 175.115 174.700 0.031 0.000 1.093 163 T CA -0.744 61.375 62.100 0.031 0.000 1.002 163 T CB 1.671 70.563 68.868 0.040 0.000 1.127 163 T HN 0.697 nan 8.240 nan 0.000 0.488 164 K N 1.713 122.130 120.400 0.028 0.000 2.356 164 K HA 0.104 4.425 4.320 0.001 0.000 0.195 164 K C 0.112 176.737 176.600 0.042 0.000 1.037 164 K CA 0.132 56.436 56.287 0.028 0.000 1.014 164 K CB 0.186 32.698 32.500 0.020 0.000 0.815 164 K HN 0.409 nan 8.250 nan 0.000 0.507 165 Q N 1.881 121.712 119.800 0.052 0.000 2.641 165 Q HA 0.002 4.343 4.340 0.001 0.000 0.225 165 Q C 0.854 176.919 176.000 0.108 0.000 1.309 165 Q CA 0.236 56.082 55.803 0.071 0.000 0.935 165 Q CB 0.338 29.114 28.738 0.063 0.000 1.557 165 Q HN 0.259 nan 8.270 nan 0.000 0.563 166 T N -2.348 112.272 114.554 0.110 0.000 3.098 166 T HA -0.167 4.184 4.350 0.001 0.000 0.266 166 T C 1.471 176.300 174.700 0.214 0.000 1.145 166 T CA 0.881 63.074 62.100 0.155 0.000 1.092 166 T CB 0.143 69.083 68.868 0.120 0.000 0.908 166 T HN 0.457 nan 8.240 nan 0.000 0.526 167 E N 0.911 121.216 120.200 0.177 0.000 2.153 167 E HA -0.091 4.260 4.350 0.001 0.000 0.194 167 E C 1.769 178.543 176.600 0.289 0.000 0.988 167 E CA 0.714 57.228 56.400 0.190 0.000 0.811 167 E CB -0.718 29.083 29.700 0.168 0.000 0.746 167 E HN 0.490 nan 8.360 nan 0.000 0.466 168 I N -0.180 120.573 120.570 0.306 0.000 2.335 168 I HA -0.163 4.008 4.170 0.001 0.000 0.251 168 I C 1.874 178.287 176.117 0.495 0.000 1.129 168 I CA 1.242 62.763 61.300 0.368 0.000 1.402 168 I CB -0.373 37.753 38.000 0.211 0.000 1.069 168 I HN 0.329 nan 8.210 nan 0.000 0.424 169 F N -1.063 119.053 119.950 0.277 0.000 2.453 169 F HA 0.056 4.584 4.527 0.001 0.000 0.284 169 F C 2.620 178.562 175.800 0.237 0.000 1.065 169 F CA 0.924 59.096 58.000 0.286 0.000 1.411 169 F CB -0.566 38.561 39.000 0.212 0.000 1.131 169 F HN -0.054 nan 8.300 nan 0.000 0.582 170 S N 0.467 116.347 115.700 0.301 0.000 2.392 170 S HA -0.297 4.174 4.470 0.001 0.000 0.232 170 S C 2.116 176.650 174.600 -0.110 0.000 1.041 170 S CA 2.232 60.507 58.200 0.125 0.000 1.026 170 S CB -0.283 63.013 63.200 0.159 0.000 0.845 170 S HN 0.553 nan 8.310 nan 0.000 0.465 171 R N -1.765 118.649 120.500 -0.144 0.000 2.507 171 R HA 0.309 4.649 4.340 0.001 0.000 0.230 171 R C 0.623 176.595 176.300 -0.546 0.000 0.897 171 R CA 0.368 56.221 56.100 -0.413 0.000 1.006 171 R CB -0.037 29.913 30.300 -0.583 0.000 1.341 171 R HN 0.503 nan 8.270 nan 0.000 0.604 172 Y N -1.341 119.030 120.300 0.119 0.000 2.500 172 Y HA 0.329 4.879 4.550 0.001 0.000 0.246 172 Y C -0.264 175.767 175.900 0.219 0.000 1.146 172 Y CA -0.304 57.932 58.100 0.226 0.000 1.230 172 Y CB 0.624 39.331 38.460 0.412 0.000 1.214 172 Y HN -0.040 nan 8.280 nan 0.000 0.526 173 F N -0.597 119.317 119.950 -0.060 0.000 2.953 173 F HA -0.357 4.171 4.527 0.001 0.000 0.292 173 F C -0.766 175.032 175.800 -0.004 0.000 0.747 173 F CA -0.462 57.359 58.000 -0.297 0.000 1.222 173 F CB -2.162 36.611 39.000 -0.377 0.000 1.457 173 F HN 0.022 nan 8.300 nan 0.000 0.383 174 Y N 0.597 120.997 120.300 0.166 0.000 2.379 174 Y HA 0.439 4.990 4.550 0.001 0.000 0.337 174 Y C 1.577 177.618 175.900 0.236 0.000 1.238 174 Y CA 1.219 59.420 58.100 0.169 0.000 1.405 174 Y CB -0.068 38.536 38.460 0.241 0.000 1.310 174 Y HN 0.464 nan 8.280 nan 0.000 0.569 175 G N 1.222 110.198 108.800 0.294 0.000 2.566 175 G HA2 -0.099 3.861 3.960 0.001 0.000 0.280 175 G HA3 -0.099 3.861 3.960 0.001 0.000 0.280 175 G C -0.530 174.494 174.900 0.207 0.000 1.225 175 G CA -0.066 45.181 45.100 0.245 0.000 0.966 175 G HN 1.379 nan 8.290 nan 0.000 0.560 176 S N -1.201 114.518 115.700 0.032 0.000 2.579 176 S HA 0.637 5.107 4.470 0.001 0.000 0.272 176 S C -1.010 173.213 174.600 -0.628 0.000 1.141 176 S CA -0.343 57.696 58.200 -0.268 0.000 0.843 176 S CB 2.513 65.646 63.200 -0.113 0.000 1.122 176 S HN 0.897 nan 8.310 nan 0.000 0.468 177 E N 1.282 120.853 120.200 -1.049 0.000 2.180 177 E HA 0.258 4.608 4.350 0.001 0.000 0.283 177 E C -0.903 175.490 176.600 -0.344 0.000 1.061 177 E CA 0.054 55.981 56.400 -0.790 0.000 0.861 177 E CB 0.584 29.831 29.700 -0.755 0.000 1.056 177 E HN 0.468 nan 8.360 nan 0.000 0.407 178 K N 2.832 123.093 120.400 -0.232 0.000 2.753 178 K HA 0.284 4.605 4.320 0.001 0.000 0.185 178 K C 0.379 176.922 176.600 -0.095 0.000 1.071 178 K CA 0.079 56.278 56.287 -0.147 0.000 0.999 178 K CB 1.085 33.498 32.500 -0.146 0.000 1.244 178 K HN 0.804 nan 8.250 nan 0.000 0.594 179 G N 2.487 111.242 108.800 -0.076 0.000 2.557 179 G HA2 -0.319 3.642 3.960 0.001 0.000 0.292 179 G HA3 -0.319 3.642 3.960 0.001 0.000 0.292 179 G C 0.298 175.179 174.900 -0.031 0.000 1.162 179 G CA 0.396 45.470 45.100 -0.044 0.000 0.964 179 G HN 0.532 nan 8.290 nan 0.000 0.541 180 D N 0.829 121.217 120.400 -0.020 0.000 2.369 180 D HA 0.263 4.904 4.640 0.001 0.000 0.211 180 D C 0.752 177.050 176.300 -0.003 0.000 1.077 180 D CA 0.273 54.271 54.000 -0.004 0.000 0.842 180 D CB 0.509 41.310 40.800 0.002 0.000 0.947 180 D HN 0.126 nan 8.370 nan 0.000 0.509 181 L N 0.773 121.983 121.223 -0.021 0.000 2.332 181 L HA 0.503 4.844 4.340 0.001 0.000 0.269 181 L C 0.218 177.065 176.870 -0.038 0.000 1.016 181 L CA -0.960 53.868 54.840 -0.019 0.000 0.809 181 L CB 1.778 43.821 42.059 -0.027 0.000 1.280 181 L HN -0.327 nan 8.230 nan 0.000 0.447 182 V N -0.014 119.892 119.914 -0.014 0.000 2.588 182 V HA 0.467 4.588 4.120 0.001 0.000 0.304 182 V C -0.179 175.915 176.094 0.000 0.000 1.042 182 V CA -0.699 61.587 62.300 -0.023 0.000 0.877 182 V CB 2.356 34.218 31.823 0.065 0.000 0.996 182 V HN 0.920 nan 8.190 nan 0.000 0.425 183 T N 3.600 118.134 114.554 -0.032 0.000 2.738 183 T HA 0.647 4.998 4.350 0.001 0.000 0.298 183 T C -0.655 174.123 174.700 0.129 0.000 0.962 183 T CA -0.580 61.526 62.100 0.010 0.000 0.972 183 T CB 0.733 69.513 68.868 -0.147 0.000 0.928 183 T HN 0.154 nan 8.240 nan 0.000 0.474 184 L N 4.073 125.407 121.223 0.186 0.000 2.312 184 L HA 0.473 4.814 4.340 0.001 0.000 0.281 184 L C 1.013 178.037 176.870 0.256 0.000 1.070 184 L CA -0.169 54.801 54.840 0.218 0.000 0.805 184 L CB 1.289 43.448 42.059 0.167 0.000 1.174 184 L HN 1.009 nan 8.230 nan 0.000 0.434 185 S N 3.366 119.194 115.700 0.214 0.000 2.593 185 S HA 0.252 4.722 4.470 0.001 0.000 0.269 185 S C 1.460 176.050 174.600 -0.018 0.000 1.334 185 S CA -0.592 57.635 58.200 0.045 0.000 1.015 185 S CB 0.494 63.724 63.200 0.050 0.000 0.912 185 S HN 0.536 nan 8.310 nan 0.000 0.541 186 L N 1.367 122.509 121.223 -0.135 0.000 2.081 186 L HA -0.120 4.221 4.340 0.001 0.000 0.212 186 L C 2.487 179.350 176.870 -0.011 0.000 1.080 186 L CA 1.507 56.276 54.840 -0.117 0.000 0.754 186 L CB -0.629 41.290 42.059 -0.233 0.000 0.893 186 L HN 0.751 nan 8.230 nan 0.000 0.433 187 I N -0.204 120.398 120.570 0.053 0.000 2.315 187 I HA -0.277 3.894 4.170 0.001 0.000 0.248 187 I C 2.407 178.526 176.117 0.003 0.000 1.117 187 I CA 1.419 62.787 61.300 0.114 0.000 1.404 187 I CB 0.106 38.136 38.000 0.050 0.000 1.071 187 I HN 0.277 nan 8.210 nan 0.000 0.419 188 E N -0.215 119.986 120.200 0.002 0.000 2.046 188 E HA -0.155 4.196 4.350 0.001 0.000 0.190 188 E C 2.242 179.001 176.600 0.265 0.000 0.982 188 E CA 1.363 57.902 56.400 0.232 0.000 0.800 188 E CB -0.050 29.847 29.700 0.329 0.000 0.756 188 E HN 0.401 nan 8.360 nan 0.000 0.449 189 S N 1.432 117.217 115.700 0.141 0.000 2.368 189 S HA -0.216 4.254 4.470 0.001 0.000 0.226 189 S C 1.980 176.627 174.600 0.079 0.000 1.044 189 S CA 1.252 59.500 58.200 0.080 0.000 1.062 189 S CB -0.374 62.841 63.200 0.024 0.000 0.931 189 S HN 0.163 nan 8.310 nan 0.000 0.440 190 L N 0.587 121.858 121.223 0.081 0.000 2.131 190 L HA -0.066 4.274 4.340 0.001 0.000 0.210 190 L C 2.054 179.060 176.870 0.228 0.000 1.092 190 L CA 1.670 56.541 54.840 0.052 0.000 0.759 190 L CB -0.783 41.216 42.059 -0.100 0.000 0.903 190 L HN 0.406 nan 8.230 nan 0.000 0.435 191 Y N -0.483 120.000 120.300 0.305 0.000 2.220 191 Y HA -0.145 4.406 4.550 0.001 0.000 0.291 191 Y C 2.080 178.130 175.900 0.250 0.000 1.129 191 Y CA 1.791 60.167 58.100 0.459 0.000 1.161 191 Y CB -0.382 38.473 38.460 0.658 0.000 0.997 191 Y HN 0.179 nan 8.280 nan 0.000 0.522 192 L N -0.666 120.509 121.223 -0.080 0.000 2.141 192 L HA -0.161 4.180 4.340 0.001 0.000 0.209 192 L C 2.345 179.113 176.870 -0.171 0.000 1.094 192 L CA 0.759 55.444 54.840 -0.257 0.000 0.763 192 L CB -0.639 41.320 42.059 -0.166 0.000 0.908 192 L HN 0.298 nan 8.230 nan 0.000 0.437 193 L N 0.201 121.382 121.223 -0.069 0.000 1.976 193 L HA -0.229 4.111 4.340 0.001 0.000 0.209 193 L C 1.933 178.777 176.870 -0.043 0.000 1.071 193 L CA 1.960 56.773 54.840 -0.045 0.000 0.746 193 L CB -0.658 41.392 42.059 -0.016 0.000 0.890 193 L HN 0.176 nan 8.230 nan 0.000 0.432 194 D N -0.512 119.887 120.400 -0.002 0.000 2.228 194 D HA -0.192 4.449 4.640 0.001 0.000 0.203 194 D C 2.068 178.348 176.300 -0.033 0.000 0.988 194 D CA 1.281 55.300 54.000 0.032 0.000 0.864 194 D CB -0.208 40.691 40.800 0.164 0.000 0.928 194 D HN 0.369 nan 8.370 nan 0.000 0.469 195 L N -0.609 120.531 121.223 -0.138 0.000 2.599 195 L HA 0.164 4.504 4.340 0.001 0.000 0.230 195 L C 1.184 177.989 176.870 -0.110 0.000 1.141 195 L CA 0.173 54.920 54.840 -0.156 0.000 0.877 195 L CB -0.508 41.376 42.059 -0.292 0.000 1.009 195 L HN 0.079 nan 8.230 nan 0.000 0.447 196 G N 1.089 109.838 108.800 -0.085 0.000 2.338 196 G HA2 -0.278 3.683 3.960 0.001 0.000 0.296 196 G HA3 -0.278 3.683 3.960 0.001 0.000 0.296 196 G C 0.895 175.746 174.900 -0.081 0.000 1.040 196 G CA 0.390 45.451 45.100 -0.065 0.000 1.004 196 G HN 0.333 nan 8.290 nan 0.000 0.509 197 K N -1.147 119.187 120.400 -0.111 0.000 2.387 197 K HA 0.256 4.577 4.320 0.001 0.000 0.197 197 K C 1.174 177.717 176.600 -0.096 0.000 1.127 197 K CA -0.174 56.042 56.287 -0.117 0.000 0.950 197 K CB 0.439 32.835 32.500 -0.174 0.000 1.017 197 K HN 0.445 nan 8.250 nan 0.000 0.519 198 L N 3.148 124.316 121.223 -0.092 0.000 2.276 198 L HA 0.288 4.629 4.340 0.001 0.000 0.286 198 L C -0.875 175.969 176.870 -0.043 0.000 1.061 198 L CA -0.188 54.615 54.840 -0.062 0.000 0.807 198 L CB 0.932 42.958 42.059 -0.055 0.000 1.177 198 L HN 0.026 nan 8.230 nan 0.000 0.429 199 N N 4.710 123.392 118.700 -0.031 0.000 2.437 199 N HA 0.172 4.912 4.740 0.001 0.000 0.243 199 N C -0.804 174.696 175.510 -0.017 0.000 1.041 199 N CA -0.365 52.671 53.050 -0.023 0.000 0.940 199 N CB 0.654 39.130 38.487 -0.018 0.000 1.133 199 N HN 0.564 nan 8.380 nan 0.000 0.506 200 L N 5.839 127.051 121.223 -0.018 0.000 2.356 200 L HA 0.175 4.516 4.340 0.001 0.000 0.282 200 L C 1.076 177.937 176.870 -0.014 0.000 1.132 200 L CA -0.153 54.677 54.840 -0.016 0.000 0.923 200 L CB 0.272 42.319 42.059 -0.020 0.000 1.278 200 L HN 0.597 nan 8.230 nan 0.000 0.436 201 L N 0.974 122.190 121.223 -0.011 0.000 2.446 201 L HA 0.097 4.438 4.340 0.001 0.000 0.219 201 L C 1.636 178.499 176.870 -0.010 0.000 1.116 201 L CA 0.707 55.541 54.840 -0.010 0.000 0.844 201 L CB -1.016 41.038 42.059 -0.008 0.000 0.970 201 L HN 0.577 nan 8.230 nan 0.000 0.457 202 N N 1.148 119.842 118.700 -0.010 0.000 2.244 202 N HA 0.003 4.744 4.740 0.001 0.000 0.183 202 N C 0.674 176.175 175.510 -0.016 0.000 1.016 202 N CA 1.237 54.280 53.050 -0.012 0.000 0.866 202 N CB 0.566 39.047 38.487 -0.010 0.000 0.980 202 N HN 0.592 nan 8.380 nan 0.000 0.430 203 A N -0.459 122.349 122.820 -0.019 0.000 2.809 203 A HA 0.409 4.729 4.320 0.001 0.000 0.310 203 A C -1.810 175.759 177.584 -0.026 0.000 1.138 203 A CA -0.500 51.522 52.037 -0.024 0.000 0.610 203 A CB 0.744 19.725 19.000 -0.032 0.000 1.432 203 A HN 0.293 nan 8.150 nan 0.000 0.597 204 D N -1.396 118.985 120.400 -0.031 0.000 2.610 204 D HA 0.405 5.045 4.640 0.001 0.000 0.271 204 D C 0.611 176.888 176.300 -0.038 0.000 1.174 204 D CA -0.558 53.425 54.000 -0.029 0.000 0.949 204 D CB 1.414 42.201 40.800 -0.022 0.000 1.430 204 D HN 0.563 nan 8.370 nan 0.000 0.467 205 R N 0.507 120.988 120.500 -0.032 0.000 2.143 205 R HA -0.298 4.042 4.340 0.001 0.000 0.239 205 R C 1.892 178.164 176.300 -0.046 0.000 1.126 205 R CA 2.840 58.918 56.100 -0.036 0.000 0.927 205 R CB -0.653 29.638 30.300 -0.016 0.000 0.860 205 R HN 0.573 nan 8.270 nan 0.000 0.433 206 E N 0.017 120.198 120.200 -0.032 0.000 2.236 206 E HA -0.250 4.101 4.350 0.001 0.000 0.205 206 E C 1.530 178.099 176.600 -0.052 0.000 1.028 206 E CA 2.056 58.436 56.400 -0.033 0.000 0.827 206 E CB -0.078 29.608 29.700 -0.022 0.000 0.735 206 E HN 0.456 nan 8.360 nan 0.000 0.470 207 E N -0.910 119.254 120.200 -0.060 0.000 2.415 207 E HA 0.028 4.379 4.350 0.001 0.000 0.197 207 E C 1.970 178.506 176.600 -0.108 0.000 1.007 207 E CA -0.038 56.318 56.400 -0.073 0.000 0.890 207 E CB 0.134 29.800 29.700 -0.056 0.000 0.891 207 E HN 0.355 nan 8.360 nan 0.000 0.496 208 L N 0.648 121.797 121.223 -0.122 0.000 2.023 208 L HA -0.144 4.197 4.340 0.001 0.000 0.205 208 L C 2.638 179.338 176.870 -0.283 0.000 1.073 208 L CA 1.161 55.894 54.840 -0.178 0.000 0.745 208 L CB -0.414 41.551 42.059 -0.155 0.000 0.900 208 L HN 0.076 nan 8.230 nan 0.000 0.435 209 V N -2.851 116.908 119.914 -0.258 0.000 2.515 209 V HA -0.238 3.883 4.120 0.001 0.000 0.250 209 V C 2.481 178.406 176.094 -0.281 0.000 1.058 209 V CA 1.459 63.553 62.300 -0.344 0.000 1.064 209 V CB -0.721 31.026 31.823 -0.126 0.000 0.675 209 V HN 0.390 nan 8.190 nan 0.000 0.461 210 K N 0.637 120.932 120.400 -0.174 0.000 2.015 210 K HA -0.294 4.026 4.320 0.001 0.000 0.216 210 K C 2.553 179.056 176.600 -0.163 0.000 1.052 210 K CA 2.626 58.835 56.287 -0.130 0.000 0.937 210 K CB -0.273 32.171 32.500 -0.093 0.000 0.719 210 K HN 0.516 nan 8.250 nan 0.000 0.446 211 R N -0.278 120.108 120.500 -0.190 0.000 2.090 211 R HA -0.051 4.289 4.340 0.001 0.000 0.228 211 R C 2.238 178.382 176.300 -0.259 0.000 1.110 211 R CA 1.179 57.167 56.100 -0.187 0.000 0.973 211 R CB -0.218 29.983 30.300 -0.166 0.000 0.869 211 R HN 0.286 nan 8.270 nan 0.000 0.440 212 A N 0.978 123.544 122.820 -0.423 0.000 1.908 212 A HA -0.180 4.141 4.320 0.001 0.000 0.218 212 A C 2.064 179.377 177.584 -0.451 0.000 1.181 212 A CA 1.463 53.111 52.037 -0.647 0.000 0.627 212 A CB -0.436 17.685 19.000 -1.466 0.000 0.818 212 A HN 0.316 nan 8.150 nan 0.000 0.445 213 R N -0.519 119.775 120.500 -0.343 0.000 2.285 213 R HA -0.051 4.289 4.340 0.001 0.000 0.213 213 R C 1.862 178.126 176.300 -0.061 0.000 1.068 213 R CA 1.140 57.182 56.100 -0.096 0.000 1.004 213 R CB -0.117 30.160 30.300 -0.039 0.000 0.873 213 R HN 0.707 nan 8.270 nan 0.000 0.467 214 E N -0.126 120.014 120.200 -0.101 0.000 2.033 214 E HA -0.121 4.230 4.350 0.001 0.000 0.189 214 E C 1.962 178.531 176.600 -0.052 0.000 0.979 214 E CA 1.401 57.761 56.400 -0.067 0.000 0.802 214 E CB 0.152 29.807 29.700 -0.076 0.000 0.763 214 E HN 0.219 nan 8.360 nan 0.000 0.449 215 V N -0.658 119.214 119.914 -0.070 0.000 2.809 215 V HA -0.025 4.095 4.120 0.001 0.000 0.256 215 V C 0.791 176.876 176.094 -0.015 0.000 1.080 215 V CA 0.875 63.146 62.300 -0.049 0.000 1.102 215 V CB -0.270 31.509 31.823 -0.072 0.000 0.705 215 V HN 0.061 nan 8.190 nan 0.000 0.475 216 E N 0.976 121.180 120.200 0.006 0.000 2.185 216 E HA 0.302 4.653 4.350 0.001 0.000 0.261 216 E C 1.366 178.013 176.600 0.079 0.000 0.879 216 E CA -0.763 55.673 56.400 0.060 0.000 0.756 216 E CB 1.239 31.016 29.700 0.128 0.000 1.152 216 E HN 0.302 nan 8.360 nan 0.000 0.416 217 R N 3.313 123.848 120.500 0.058 0.000 2.113 217 R HA -0.198 4.143 4.340 0.001 0.000 0.244 217 R C 0.497 176.842 176.300 0.076 0.000 1.142 217 R CA 1.500 57.632 56.100 0.054 0.000 0.953 217 R CB -0.569 29.754 30.300 0.038 0.000 0.860 217 R HN 0.341 nan 8.270 nan 0.000 0.438 218 N N 0.029 118.782 118.700 0.088 0.000 2.644 218 N HA 0.053 4.794 4.740 0.001 0.000 0.313 218 N C 0.040 175.615 175.510 0.109 0.000 1.863 218 N CA -0.543 52.560 53.050 0.088 0.000 0.918 218 N CB -0.120 38.398 38.487 0.052 0.000 1.320 218 N HN 0.138 nan 8.380 nan 0.000 0.490 219 F N 0.691 120.661 119.950 0.033 0.000 2.154 219 F HA -0.155 4.372 4.527 0.001 0.000 0.301 219 F C 1.250 177.112 175.800 0.103 0.000 1.087 219 F CA 1.689 59.717 58.000 0.047 0.000 1.274 219 F CB 0.221 39.225 39.000 0.007 0.000 1.009 219 F HN 0.133 nan 8.300 nan 0.000 0.485 220 D N 0.080 120.465 120.400 -0.025 0.000 2.084 220 D HA -0.180 4.461 4.640 0.001 0.000 0.194 220 D C 2.266 178.523 176.300 -0.071 0.000 0.990 220 D CA 1.579 55.540 54.000 -0.064 0.000 0.826 220 D CB -0.350 40.507 40.800 0.095 0.000 0.971 220 D HN 0.146 nan 8.370 nan 0.000 0.453 221 R N 0.897 121.384 120.500 -0.021 0.000 2.091 221 R HA -0.055 4.285 4.340 0.001 0.000 0.238 221 R C 2.096 178.392 176.300 -0.006 0.000 1.136 221 R CA 1.426 57.525 56.100 -0.001 0.000 0.959 221 R CB -0.232 30.079 30.300 0.018 0.000 0.856 221 R HN 0.059 nan 8.270 nan 0.000 0.437 222 R N -1.234 119.239 120.500 -0.044 0.000 2.081 222 R HA -0.207 4.133 4.340 0.001 0.000 0.235 222 R C 2.024 178.374 176.300 0.084 0.000 1.131 222 R CA 1.790 57.906 56.100 0.028 0.000 0.960 222 R CB -0.634 29.651 30.300 -0.025 0.000 0.856 222 R HN 0.361 nan 8.270 nan 0.000 0.436 223 Y N 1.743 121.833 120.300 -0.349 0.000 2.128 223 Y HA -0.220 4.331 4.550 0.001 0.000 0.284 223 Y C 1.771 177.657 175.900 -0.024 0.000 1.154 223 Y CA 2.078 60.024 58.100 -0.256 0.000 1.149 223 Y CB -0.289 37.851 38.460 -0.532 0.000 0.976 223 Y HN 0.200 nan 8.280 nan 0.000 0.505 224 E N -1.001 119.142 120.200 -0.095 0.000 2.171 224 E HA -0.195 4.156 4.350 0.001 0.000 0.197 224 E C 2.108 178.641 176.600 -0.112 0.000 0.997 224 E CA 1.591 57.914 56.400 -0.129 0.000 0.810 224 E CB -0.134 29.541 29.700 -0.041 0.000 0.738 224 E HN 0.368 nan 8.360 nan 0.000 0.467 225 V N -0.024 119.882 119.914 -0.015 0.000 2.649 225 V HA -0.185 3.935 4.120 0.001 0.000 0.248 225 V C 1.783 177.799 176.094 -0.131 0.000 1.054 225 V CA 1.215 63.531 62.300 0.025 0.000 1.073 225 V CB -0.493 31.458 31.823 0.213 0.000 0.699 225 V HN 0.284 nan 8.190 nan 0.000 0.463 226 Y N 1.444 121.586 120.300 -0.263 0.000 2.070 226 Y HA -0.235 4.316 4.550 0.001 0.000 0.280 226 Y C 2.798 178.421 175.900 -0.462 0.000 1.148 226 Y CA 1.898 59.725 58.100 -0.455 0.000 1.125 226 Y CB -0.230 38.117 38.460 -0.189 0.000 0.975 226 Y HN 0.025 nan 8.280 nan 0.000 0.492 227 R N 0.180 120.435 120.500 -0.409 0.000 2.154 227 R HA -0.303 4.038 4.340 0.001 0.000 0.236 227 R C 2.268 178.386 176.300 -0.304 0.000 1.121 227 R CA 1.836 57.691 56.100 -0.410 0.000 0.915 227 R CB -1.063 29.003 30.300 -0.389 0.000 0.856 227 R HN 0.476 nan 8.270 nan 0.000 0.431 228 N N 1.102 119.678 118.700 -0.208 0.000 2.036 228 N HA -0.217 4.524 4.740 0.001 0.000 0.199 228 N C 1.918 177.356 175.510 -0.120 0.000 1.036 228 N CA 1.820 54.805 53.050 -0.109 0.000 0.870 228 N CB -0.218 38.249 38.487 -0.033 0.000 1.055 228 N HN 0.183 nan 8.380 nan 0.000 0.436 229 L N 0.681 121.782 121.223 -0.203 0.000 2.191 229 L HA -0.120 4.221 4.340 0.001 0.000 0.212 229 L C 2.593 179.351 176.870 -0.187 0.000 1.103 229 L CA 0.851 55.566 54.840 -0.209 0.000 0.769 229 L CB -0.235 41.561 42.059 -0.437 0.000 0.908 229 L HN 0.107 nan 8.230 nan 0.000 0.438 230 K N 0.477 120.637 120.400 -0.400 0.000 2.031 230 K HA -0.134 4.187 4.320 0.001 0.000 0.205 230 K C 1.878 178.390 176.600 -0.148 0.000 1.049 230 K CA 1.236 57.294 56.287 -0.383 0.000 0.939 230 K CB -0.193 31.853 32.500 -0.756 0.000 0.717 230 K HN 0.401 nan 8.250 nan 0.000 0.438 231 E N 0.337 120.469 120.200 -0.113 0.000 2.273 231 E HA -0.184 4.167 4.350 0.001 0.000 0.198 231 E C 1.186 177.761 176.600 -0.042 0.000 1.002 231 E CA 0.998 57.373 56.400 -0.042 0.000 0.828 231 E CB -0.076 29.604 29.700 -0.033 0.000 0.747 231 E HN 0.193 nan 8.360 nan 0.000 0.491 232 R N -0.638 119.834 120.500 -0.047 0.000 2.507 232 R HA 0.183 4.524 4.340 0.001 0.000 0.298 232 R C 0.609 176.787 176.300 -0.203 0.000 0.999 232 R CA 0.370 56.429 56.100 -0.067 0.000 1.082 232 R CB 0.945 31.254 30.300 0.015 0.000 1.246 232 R HN 0.173 nan 8.270 nan 0.000 0.553 233 G N 0.709 109.412 108.800 -0.162 0.000 2.137 233 G HA2 -0.285 3.676 3.960 0.001 0.000 0.237 233 G HA3 -0.285 3.676 3.960 0.001 0.000 0.237 233 G C -0.222 174.511 174.900 -0.278 0.000 1.002 233 G CA -0.339 44.633 45.100 -0.213 0.000 0.702 233 G HN 0.204 nan 8.290 nan 0.000 0.515 234 F N -0.147 119.733 119.950 -0.116 0.000 2.399 234 F HA 0.593 5.121 4.527 0.001 0.000 0.334 234 F C 0.860 176.586 175.800 -0.123 0.000 1.097 234 F CA -0.896 57.040 58.000 -0.106 0.000 1.076 234 F CB 1.842 40.742 39.000 -0.167 0.000 1.162 234 F HN -0.023 nan 8.300 nan 0.000 0.495 235 V N 4.262 124.290 119.914 0.190 0.000 2.498 235 V HA 0.372 4.493 4.120 0.001 0.000 0.279 235 V C -0.387 175.806 176.094 0.166 0.000 1.048 235 V CA -0.493 61.864 62.300 0.095 0.000 0.967 235 V CB 1.339 33.243 31.823 0.136 0.000 0.988 235 V HN 0.466 nan 8.190 nan 0.000 0.473 236 V N 5.924 125.844 119.914 0.011 0.000 2.419 236 V HA 0.490 4.611 4.120 0.001 0.000 0.287 236 V C -0.087 176.142 176.094 0.223 0.000 1.017 236 V CA -0.933 61.377 62.300 0.017 0.000 0.844 236 V CB 1.412 33.005 31.823 -0.385 0.000 1.011 236 V HN 0.750 nan 8.190 nan 0.000 0.429 237 K N 1.098 121.691 120.400 0.321 0.000 2.245 237 K HA 0.551 4.872 4.320 0.001 0.000 0.234 237 K C 0.311 177.157 176.600 0.411 0.000 1.021 237 K CA -0.723 55.759 56.287 0.325 0.000 0.898 237 K CB 1.558 34.257 32.500 0.331 0.000 1.163 237 K HN 0.573 nan 8.250 nan 0.000 0.459 238 T N -0.306 114.438 114.554 0.317 0.000 2.940 238 T HA 0.152 4.502 4.350 0.001 0.000 0.309 238 T C 1.070 175.933 174.700 0.272 0.000 1.056 238 T CA 0.345 62.604 62.100 0.265 0.000 1.137 238 T CB 0.121 69.108 68.868 0.197 0.000 0.976 238 T HN 0.576 nan 8.240 nan 0.000 0.547 239 G N 3.272 112.196 108.800 0.208 0.000 3.189 239 G HA2 0.084 4.045 3.960 0.001 0.000 0.225 239 G HA3 0.084 4.045 3.960 0.001 0.000 0.225 239 G C 0.942 175.931 174.900 0.148 0.000 1.159 239 G CA -0.305 44.925 45.100 0.217 0.000 0.763 239 G HN 0.779 nan 8.290 nan 0.000 0.549 240 F N 2.038 121.996 119.950 0.013 0.000 2.043 240 F HA -0.163 4.365 4.527 0.001 0.000 0.297 240 F C 2.389 178.124 175.800 -0.109 0.000 1.118 240 F CA 1.869 59.846 58.000 -0.038 0.000 1.202 240 F CB 0.140 39.120 39.000 -0.034 0.000 0.965 240 F HN 0.062 nan 8.300 nan 0.000 0.482 241 K N -0.841 119.438 120.400 -0.201 0.000 2.519 241 K HA -0.122 4.199 4.320 0.001 0.000 0.196 241 K C 0.947 177.081 176.600 -0.777 0.000 1.041 241 K CA 1.013 56.991 56.287 -0.516 0.000 0.954 241 K CB -0.387 31.783 32.500 -0.551 0.000 0.774 241 K HN 0.373 nan 8.250 nan 0.000 0.480 242 F N -1.279 118.593 119.950 -0.131 0.000 2.746 242 F HA 0.225 4.752 4.527 0.001 0.000 0.320 242 F C 1.264 176.975 175.800 -0.148 0.000 1.097 242 F CA -0.170 57.764 58.000 -0.109 0.000 1.195 242 F CB 1.440 40.410 39.000 -0.051 0.000 1.056 242 F HN 0.061 nan 8.300 nan 0.000 0.562 243 G N 1.133 109.857 108.800 -0.126 0.000 2.157 243 G HA2 -0.267 3.694 3.960 0.001 0.000 0.248 243 G HA3 -0.267 3.694 3.960 0.001 0.000 0.248 243 G C 0.167 175.027 174.900 -0.066 0.000 0.979 243 G CA 0.249 45.266 45.100 -0.139 0.000 0.650 243 G HN 0.482 nan 8.290 nan 0.000 0.529 244 S N -0.960 114.728 115.700 -0.019 0.000 2.664 244 S HA 0.750 5.220 4.470 0.001 0.000 0.304 244 S C 0.933 175.505 174.600 -0.046 0.000 1.099 244 S CA -0.139 58.045 58.200 -0.026 0.000 1.003 244 S CB 2.237 65.429 63.200 -0.013 0.000 1.092 244 S HN -0.009 nan 8.310 nan 0.000 0.525 245 E N 0.217 120.335 120.200 -0.137 0.000 2.110 245 E HA 0.101 4.452 4.350 0.001 0.000 0.193 245 E C -0.489 175.818 176.600 -0.488 0.000 0.988 245 E CA 1.238 57.408 56.400 -0.384 0.000 0.804 245 E CB -0.130 29.205 29.700 -0.608 0.000 0.745 245 E HN 0.695 nan 8.360 nan 0.000 0.458 246 F N -0.621 119.373 119.950 0.073 0.000 2.619 246 F HA 0.343 4.871 4.527 0.002 0.000 0.308 246 F C 0.054 175.886 175.800 0.053 0.000 1.097 246 F CA -1.312 56.734 58.000 0.077 0.000 0.953 246 F CB 1.654 40.676 39.000 0.036 0.000 1.287 246 F HN -0.300 nan 8.300 nan 0.000 0.446 247 R N 1.236 121.919 120.500 0.305 0.000 2.599 247 R HA 0.863 5.204 4.340 0.001 0.000 0.295 247 R C -1.849 174.481 176.300 0.050 0.000 0.963 247 R CA -0.861 55.316 56.100 0.130 0.000 0.883 247 R CB 2.009 32.409 30.300 0.166 0.000 1.171 247 R HN 0.513 nan 8.270 nan 0.000 0.450 248 V N 0.296 120.149 119.914 -0.101 0.000 2.769 248 V HA 0.622 4.743 4.120 0.001 0.000 0.312 248 V C -1.331 174.716 176.094 -0.078 0.000 1.061 248 V CA -1.024 61.239 62.300 -0.062 0.000 0.931 248 V CB 1.394 33.024 31.823 -0.321 0.000 1.010 248 V HN 0.736 nan 8.190 nan 0.000 0.433 249 Y N 2.124 122.553 120.300 0.215 0.000 2.446 249 Y HA 0.664 5.215 4.550 0.001 0.000 0.338 249 Y C 1.312 177.381 175.900 0.282 0.000 1.055 249 Y CA -0.767 57.447 58.100 0.191 0.000 1.101 249 Y CB 2.121 40.658 38.460 0.129 0.000 1.221 249 Y HN 0.701 nan 8.280 nan 0.000 0.460 250 R N 0.891 121.577 120.500 0.310 0.000 2.119 250 R HA 0.004 4.344 4.340 0.001 0.000 0.222 250 R C 1.425 177.736 176.300 0.018 0.000 1.088 250 R CA 1.602 57.776 56.100 0.124 0.000 0.984 250 R CB 0.258 30.591 30.300 0.054 0.000 0.884 250 R HN 0.761 nan 8.270 nan 0.000 0.447 251 K N -1.491 118.951 120.400 0.070 0.000 2.665 251 K HA 0.100 4.421 4.320 0.001 0.000 0.197 251 K C -0.728 175.871 176.600 -0.001 0.000 1.463 251 K CA 0.505 56.800 56.287 0.013 0.000 1.107 251 K CB 0.990 33.481 32.500 -0.016 0.000 1.584 251 K HN -0.076 nan 8.250 nan 0.000 0.558 252 V N 3.130 123.028 119.914 -0.026 0.000 4.254 252 V HA -0.283 3.838 4.120 0.001 0.000 0.486 252 V C 0.192 176.204 176.094 -0.137 0.000 0.683 252 V CA 1.413 63.626 62.300 -0.145 0.000 1.904 252 V CB -0.122 31.517 31.823 -0.305 0.000 2.271 252 V HN 0.537 nan 8.190 nan 0.000 0.503 253 E N 3.647 123.761 120.200 -0.143 0.000 2.083 253 E HA 0.190 4.541 4.350 0.001 0.000 0.193 253 E C 0.877 177.368 176.600 -0.182 0.000 0.950 253 E CA 0.846 57.164 56.400 -0.136 0.000 0.849 253 E CB 0.330 29.969 29.700 -0.101 0.000 0.827 253 E HN 1.052 nan 8.360 nan 0.000 0.465 254 S N -0.030 115.558 115.700 -0.187 0.000 2.462 254 S HA 0.220 4.691 4.470 0.001 0.000 0.294 254 S C 0.858 175.292 174.600 -0.277 0.000 1.144 254 S CA -0.790 57.290 58.200 -0.201 0.000 1.088 254 S CB 1.928 65.040 63.200 -0.146 0.000 1.009 254 S HN -0.017 nan 8.310 nan 0.000 0.484 255 V N 2.246 121.974 119.914 -0.311 0.000 2.809 255 V HA -0.089 4.032 4.120 0.001 0.000 0.256 255 V C 1.819 177.760 176.094 -0.255 0.000 1.080 255 V CA 1.588 63.643 62.300 -0.409 0.000 1.102 255 V CB -0.687 30.871 31.823 -0.442 0.000 0.705 255 V HN 0.851 nan 8.190 nan 0.000 0.475 256 D N -0.014 120.288 120.400 -0.163 0.000 2.183 256 D HA -0.068 4.572 4.640 0.001 0.000 0.203 256 D C 0.646 176.883 176.300 -0.106 0.000 0.969 256 D CA 1.131 55.073 54.000 -0.097 0.000 0.842 256 D CB 0.120 40.881 40.800 -0.065 0.000 0.957 256 D HN 0.423 nan 8.370 nan 0.000 0.484 257 D N 0.179 120.496 120.400 -0.139 0.000 2.502 257 D HA 0.158 4.798 4.640 0.001 0.000 0.301 257 D C -0.991 175.196 176.300 -0.189 0.000 1.202 257 D CA -0.495 53.423 54.000 -0.136 0.000 0.878 257 D CB 0.353 41.090 40.800 -0.104 0.000 1.062 257 D HN -0.156 nan 8.370 nan 0.000 0.499 258 L N 2.840 123.922 121.223 -0.236 0.000 2.455 258 L HA 0.377 4.718 4.340 0.001 0.000 0.272 258 L C -1.987 174.747 176.870 -0.227 0.000 1.174 258 L CA -0.798 53.856 54.840 -0.309 0.000 0.869 258 L CB 0.156 41.975 42.059 -0.400 0.000 1.130 258 L HN 0.207 nan 8.230 nan 0.000 0.474 259 P HA 0.174 nan 4.420 nan 0.000 0.274 259 P C -1.065 176.235 177.300 0.000 0.000 1.256 259 P CA -0.255 62.778 63.100 -0.112 0.000 0.795 259 P CB 0.288 31.991 31.700 0.005 0.000 1.038 260 H N -0.744 118.390 119.070 0.106 0.000 2.683 260 H HA 0.147 4.704 4.556 0.001 0.000 0.339 260 H C 0.551 175.835 175.328 -0.073 0.000 1.081 260 H CA 0.004 56.085 56.048 0.055 0.000 1.432 260 H CB 0.182 29.929 29.762 -0.026 0.000 1.462 260 H HN 0.404 nan 8.280 nan 0.000 0.557 261 S N 2.342 117.872 115.700 -0.282 0.000 2.572 261 S HA -0.005 4.466 4.470 0.001 0.000 0.279 261 S C 1.191 175.589 174.600 -0.337 0.000 1.341 261 S CA -0.674 57.131 58.200 -0.658 0.000 1.043 261 S CB 1.214 63.822 63.200 -0.987 0.000 0.887 261 S HN 0.715 nan 8.310 nan 0.000 0.516 262 E N 0.878 120.872 120.200 -0.343 0.000 2.166 262 E HA 0.024 4.375 4.350 0.001 0.000 0.192 262 E C -0.439 175.834 176.600 -0.545 0.000 0.967 262 E CA 0.616 56.736 56.400 -0.467 0.000 0.840 262 E CB -0.207 29.125 29.700 -0.612 0.000 0.795 262 E HN 0.784 nan 8.360 nan 0.000 0.470 263 Y N 0.773 120.970 120.300 -0.173 0.000 2.446 263 Y HA 0.477 5.028 4.550 0.001 0.000 0.338 263 Y C 0.281 176.057 175.900 -0.206 0.000 1.055 263 Y CA -1.004 56.982 58.100 -0.190 0.000 1.101 263 Y CB 1.405 39.724 38.460 -0.235 0.000 1.221 263 Y HN -0.175 nan 8.280 nan 0.000 0.460 264 L N 3.193 124.407 121.223 -0.015 0.000 2.325 264 L HA 0.717 5.057 4.340 0.001 0.000 0.279 264 L C -0.489 176.339 176.870 -0.070 0.000 1.054 264 L CA -1.070 53.742 54.840 -0.045 0.000 0.804 264 L CB 1.502 43.510 42.059 -0.085 0.000 1.200 264 L HN 0.484 nan 8.230 nan 0.000 0.436 265 V N 1.412 121.316 119.914 -0.017 0.000 2.638 265 V HA 0.582 4.703 4.120 0.001 0.000 0.306 265 V C -1.378 174.721 176.094 0.009 0.000 1.052 265 V CA -0.247 62.036 62.300 -0.027 0.000 0.885 265 V CB 2.122 33.965 31.823 0.034 0.000 0.999 265 V HN 0.746 nan 8.190 nan 0.000 0.424 266 D N 3.826 124.162 120.400 -0.106 0.000 2.374 266 D HA 0.598 5.239 4.640 0.001 0.000 0.239 266 D C -0.669 175.699 176.300 0.114 0.000 0.991 266 D CA -0.310 53.668 54.000 -0.037 0.000 0.960 266 D CB 2.175 42.913 40.800 -0.103 0.000 1.284 266 D HN 0.660 nan 8.370 nan 0.000 0.512 267 I N 1.797 122.443 120.570 0.126 0.000 2.330 267 I HA 0.412 4.583 4.170 0.001 0.000 0.289 267 I C 0.675 176.889 176.117 0.162 0.000 1.001 267 I CA -0.432 60.958 61.300 0.149 0.000 1.193 267 I CB 1.729 39.788 38.000 0.099 0.000 1.345 267 I HN 0.412 nan 8.210 nan 0.000 0.461 268 A N 3.502 126.437 122.820 0.192 0.000 1.984 268 A HA 0.119 4.440 4.320 0.001 0.000 0.203 268 A C 1.088 178.718 177.584 0.077 0.000 1.292 268 A CA 0.364 52.475 52.037 0.124 0.000 0.782 268 A CB -0.018 19.038 19.000 0.094 0.000 0.924 268 A HN 0.741 nan 8.150 nan 0.000 0.475 269 D N -0.696 119.780 120.400 0.126 0.000 3.899 269 D HA -0.209 4.431 4.640 0.001 0.000 0.146 269 D C 1.174 177.523 176.300 0.083 0.000 0.820 269 D CA 2.110 56.182 54.000 0.121 0.000 1.056 269 D CB -1.233 39.607 40.800 0.067 0.000 0.474 269 D HN 0.301 nan 8.370 nan 0.000 0.457 270 S N 0.389 116.115 115.700 0.043 0.000 2.535 270 S HA 0.115 4.586 4.470 0.001 0.000 0.214 270 S C 0.416 175.007 174.600 -0.015 0.000 0.980 270 S CA -0.164 58.045 58.200 0.016 0.000 0.907 270 S CB 0.298 63.509 63.200 0.019 0.000 0.790 270 S HN 0.161 nan 8.310 nan 0.000 0.510 271 R N 2.373 122.862 120.500 -0.018 0.000 2.638 271 R HA 0.036 4.376 4.340 0.001 0.000 0.268 271 R C -0.174 176.083 176.300 -0.070 0.000 1.006 271 R CA 0.304 56.382 56.100 -0.037 0.000 1.088 271 R CB 0.210 30.491 30.300 -0.031 0.000 0.950 271 R HN 0.206 nan 8.270 nan 0.000 0.419 272 E N 3.447 123.607 120.200 -0.067 0.000 2.265 272 E HA 0.055 4.405 4.350 0.001 0.000 0.272 272 E C 0.023 176.554 176.600 -0.115 0.000 1.067 272 E CA 0.156 56.504 56.400 -0.086 0.000 0.900 272 E CB 0.536 30.198 29.700 -0.064 0.000 1.017 272 E HN 0.297 nan 8.360 nan 0.000 0.431 273 I N 3.239 123.707 120.570 -0.169 0.000 2.312 273 I HA 0.241 4.412 4.170 0.001 0.000 0.290 273 I C 0.768 176.754 176.117 -0.220 0.000 1.008 273 I CA -0.745 60.421 61.300 -0.223 0.000 1.226 273 I CB 0.652 38.433 38.000 -0.366 0.000 1.371 273 I HN 0.148 nan 8.210 nan 0.000 0.468 274 R N 4.713 125.109 120.500 -0.174 0.000 2.421 274 R HA 0.128 4.469 4.340 0.001 0.000 0.305 274 R C 1.157 177.336 176.300 -0.201 0.000 1.039 274 R CA -0.215 55.794 56.100 -0.151 0.000 1.003 274 R CB 0.533 30.769 30.300 -0.106 0.000 0.959 274 R HN 0.556 nan 8.270 nan 0.000 0.427 275 L N 3.428 124.527 121.223 -0.207 0.000 2.450 275 L HA -0.226 4.114 4.340 0.001 0.000 0.225 275 L C 1.971 178.724 176.870 -0.194 0.000 1.145 275 L CA 1.108 55.792 54.840 -0.259 0.000 0.801 275 L CB -0.311 41.625 42.059 -0.204 0.000 0.924 275 L HN 0.733 nan 8.230 nan 0.000 0.447 276 I N -0.555 119.938 120.570 -0.128 0.000 2.286 276 I HA -0.263 3.908 4.170 0.001 0.000 0.245 276 I C 2.016 178.082 176.117 -0.085 0.000 1.104 276 I CA 1.269 62.520 61.300 -0.082 0.000 1.397 276 I CB -0.022 37.945 38.000 -0.055 0.000 1.072 276 I HN 0.277 nan 8.210 nan 0.000 0.417 277 D N 0.543 120.879 120.400 -0.106 0.000 2.097 277 D HA -0.219 4.422 4.640 0.001 0.000 0.195 277 D C 2.071 178.306 176.300 -0.108 0.000 0.989 277 D CA 1.341 55.289 54.000 -0.086 0.000 0.827 277 D CB -0.453 40.297 40.800 -0.084 0.000 0.966 277 D HN 0.331 nan 8.370 nan 0.000 0.456 278 L N 1.104 122.177 121.223 -0.250 0.000 1.990 278 L HA -0.245 4.096 4.340 0.001 0.000 0.213 278 L C 2.339 179.048 176.870 -0.267 0.000 1.072 278 L CA 2.286 56.902 54.840 -0.373 0.000 0.755 278 L CB -0.404 41.183 42.059 -0.786 0.000 0.889 278 L HN -0.015 nan 8.230 nan 0.000 0.432 279 A N -0.254 122.424 122.820 -0.237 0.000 1.958 279 A HA -0.321 4.000 4.320 0.001 0.000 0.221 279 A C 2.459 180.089 177.584 0.076 0.000 1.178 279 A CA 2.239 54.295 52.037 0.031 0.000 0.642 279 A CB -0.771 18.299 19.000 0.116 0.000 0.816 279 A HN 0.626 nan 8.150 nan 0.000 0.453 280 R N -0.682 119.830 120.500 0.021 0.000 2.055 280 R HA -0.003 4.338 4.340 0.001 0.000 0.228 280 R C 2.423 178.751 176.300 0.048 0.000 1.143 280 R CA 1.400 57.519 56.100 0.032 0.000 0.945 280 R CB -0.518 29.787 30.300 0.009 0.000 0.841 280 R HN 0.393 nan 8.270 nan 0.000 0.429 281 A N 0.481 123.335 122.820 0.057 0.000 1.903 281 A HA -0.171 4.149 4.320 0.001 0.000 0.219 281 A C 2.280 179.906 177.584 0.070 0.000 1.191 281 A CA 2.058 54.137 52.037 0.069 0.000 0.638 281 A CB -0.767 18.328 19.000 0.158 0.000 0.823 281 A HN 0.273 nan 8.150 nan 0.000 0.451 282 V N -0.398 119.586 119.914 0.116 0.000 2.358 282 V HA -0.213 3.908 4.120 0.001 0.000 0.246 282 V C 2.622 178.807 176.094 0.151 0.000 1.047 282 V CA 2.234 64.640 62.300 0.177 0.000 1.035 282 V CB -0.811 31.212 31.823 0.332 0.000 0.658 282 V HN 0.677 nan 8.190 nan 0.000 0.452 283 R N -0.235 120.347 120.500 0.137 0.000 2.075 283 R HA -0.084 4.257 4.340 0.001 0.000 0.232 283 R C 2.365 178.699 176.300 0.056 0.000 1.126 283 R CA 1.257 57.414 56.100 0.095 0.000 0.963 283 R CB -0.298 30.052 30.300 0.083 0.000 0.858 283 R HN 0.384 nan 8.270 nan 0.000 0.435 284 L N 0.645 121.898 121.223 0.050 0.000 2.017 284 L HA -0.132 4.208 4.340 0.001 0.000 0.208 284 L C 2.251 179.125 176.870 0.007 0.000 1.073 284 L CA 2.103 56.967 54.840 0.039 0.000 0.745 284 L CB -1.167 40.921 42.059 0.048 0.000 0.894 284 L HN 0.394 nan 8.230 nan 0.000 0.432 285 A N -0.429 122.388 122.820 -0.006 0.000 1.869 285 A HA -0.340 3.980 4.320 0.001 0.000 0.218 285 A C 2.087 179.632 177.584 -0.065 0.000 1.203 285 A CA 2.276 54.277 52.037 -0.059 0.000 0.638 285 A CB -0.755 18.232 19.000 -0.021 0.000 0.831 285 A HN 0.529 nan 8.150 nan 0.000 0.450 286 Q N -0.337 119.459 119.800 -0.007 0.000 2.124 286 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 286 Q C 1.760 177.743 176.000 -0.029 0.000 0.977 286 Q CA 1.687 57.486 55.803 -0.007 0.000 0.850 286 Q CB -0.288 28.468 28.738 0.030 0.000 0.901 286 Q HN 0.719 nan 8.270 nan 0.000 0.429 287 N N -0.892 117.798 118.700 -0.018 0.000 2.364 287 N HA -0.110 4.631 4.740 0.001 0.000 0.183 287 N C 0.892 176.377 175.510 -0.042 0.000 1.022 287 N CA 1.236 54.277 53.050 -0.015 0.000 0.883 287 N CB 0.140 38.634 38.487 0.012 0.000 0.965 287 N HN 0.308 nan 8.380 nan 0.000 0.438 288 V N -3.241 116.613 119.914 -0.100 0.000 3.085 288 V HA 0.446 4.567 4.120 0.001 0.000 0.345 288 V C 0.595 176.549 176.094 -0.233 0.000 1.397 288 V CA -0.500 61.694 62.300 -0.176 0.000 1.165 288 V CB -0.403 31.237 31.823 -0.305 0.000 1.153 288 V HN 0.086 nan 8.190 nan 0.000 0.495 289 R N 0.649 121.049 120.500 -0.166 0.000 3.651 289 R HA -0.176 4.164 4.340 0.001 0.000 0.292 289 R C -0.049 176.147 176.300 -0.174 0.000 1.161 289 R CA 1.537 57.542 56.100 -0.158 0.000 0.787 289 R CB -1.640 28.546 30.300 -0.190 0.000 1.249 289 R HN 0.820 nan 8.270 nan 0.000 0.476 290 K N -0.102 120.189 120.400 -0.181 0.000 2.395 290 K HA 0.569 4.889 4.320 0.001 0.000 0.245 290 K C -0.484 176.059 176.600 -0.094 0.000 1.017 290 K CA -1.105 55.069 56.287 -0.188 0.000 0.852 290 K CB 1.768 34.103 32.500 -0.276 0.000 1.311 290 K HN -0.002 nan 8.250 nan 0.000 0.452 291 R N 0.748 121.218 120.500 -0.051 0.000 2.494 291 R HA 0.326 4.667 4.340 0.001 0.000 0.305 291 R C -0.747 175.610 176.300 0.094 0.000 0.959 291 R CA -1.017 55.128 56.100 0.074 0.000 0.864 291 R CB 1.559 31.958 30.300 0.166 0.000 1.159 291 R HN 0.430 nan 8.270 nan 0.000 0.446 292 M N 4.074 123.714 119.600 0.067 0.000 2.143 292 M HA 0.126 4.607 4.480 0.001 0.000 0.348 292 M C -0.893 175.360 176.300 -0.078 0.000 1.375 292 M CA -0.277 54.991 55.300 -0.055 0.000 1.124 292 M CB 0.909 33.479 32.600 -0.050 0.000 1.669 292 M HN 0.412 nan 8.290 nan 0.000 0.469 293 V N 6.302 126.099 119.914 -0.195 0.000 2.459 293 V HA 0.634 4.755 4.120 0.001 0.000 0.295 293 V C -1.448 174.522 176.094 -0.207 0.000 1.029 293 V CA -0.536 61.683 62.300 -0.135 0.000 0.874 293 V CB 1.125 32.819 31.823 -0.216 0.000 0.985 293 V HN 0.692 nan 8.190 nan 0.000 0.438 294 F N 5.001 125.043 119.950 0.153 0.000 2.420 294 F HA 0.806 5.334 4.527 0.001 0.000 0.342 294 F C 0.858 176.777 175.800 0.199 0.000 1.113 294 F CA 0.037 58.127 58.000 0.150 0.000 1.059 294 F CB 1.729 40.795 39.000 0.110 0.000 1.128 294 F HN 0.829 nan 8.300 nan 0.000 0.475 295 A N 3.797 126.795 122.820 0.296 0.000 2.302 295 A HA 0.697 5.018 4.320 0.001 0.000 0.285 295 A C -1.440 176.246 177.584 0.170 0.000 1.105 295 A CA -0.390 51.672 52.037 0.041 0.000 0.816 295 A CB 0.228 19.237 19.000 0.015 0.000 1.067 295 A HN 0.871 nan 8.150 nan 0.000 0.489 296 Y N -0.634 119.513 120.300 -0.255 0.000 2.299 296 Y HA 0.516 5.066 4.550 0.001 0.000 0.318 296 Y C 0.498 176.284 175.900 -0.190 0.000 1.205 296 Y CA -0.504 57.509 58.100 -0.145 0.000 1.106 296 Y CB 0.258 38.673 38.460 -0.074 0.000 1.246 296 Y HN 1.992 nan 8.280 nan 0.000 0.415 297 G N 3.936 112.596 108.800 -0.234 0.000 2.596 297 G HA2 -0.345 3.615 3.960 0.001 0.000 0.304 297 G HA3 -0.345 3.615 3.960 0.001 0.000 0.304 297 G C 0.408 175.103 174.900 -0.340 0.000 1.189 297 G CA 0.679 45.616 45.100 -0.272 0.000 0.986 297 G HN 0.790 nan 8.290 nan 0.000 0.548 298 K N 1.639 121.819 120.400 -0.367 0.000 2.399 298 K HA 0.179 4.500 4.320 0.001 0.000 0.204 298 K C 0.182 176.523 176.600 -0.432 0.000 1.023 298 K CA -0.188 55.913 56.287 -0.311 0.000 1.127 298 K CB 0.288 32.695 32.500 -0.154 0.000 0.856 298 K HN 0.402 nan 8.250 nan 0.000 0.514 299 N N 0.568 118.821 118.700 -0.746 0.000 2.459 299 N HA 0.333 5.074 4.740 0.001 0.000 0.288 299 N C -0.949 174.066 175.510 -0.825 0.000 1.186 299 N CA -0.292 52.339 53.050 -0.699 0.000 0.917 299 N CB 1.016 38.983 38.487 -0.868 0.000 1.219 299 N HN -0.115 nan 8.380 nan 0.000 0.525 300 Y N -0.176 120.119 120.300 -0.009 0.000 2.492 300 Y HA 0.539 5.089 4.550 0.001 0.000 0.346 300 Y C -0.204 175.791 175.900 0.157 0.000 0.997 300 Y CA -0.704 57.468 58.100 0.119 0.000 1.025 300 Y CB 2.086 40.507 38.460 -0.065 0.000 1.263 300 Y HN 0.179 nan 8.280 nan 0.000 0.454 301 L N 2.331 123.729 121.223 0.290 0.000 2.327 301 L HA 0.840 5.181 4.340 0.001 0.000 0.258 301 L C -1.446 175.443 176.870 0.031 0.000 1.024 301 L CA -0.930 53.945 54.840 0.059 0.000 0.825 301 L CB 2.407 44.466 42.059 0.000 0.000 1.386 301 L HN 0.893 nan 8.230 nan 0.000 0.417 302 C N 1.828 120.985 119.300 -0.238 0.000 2.989 302 C HA 0.574 5.035 4.460 0.001 0.000 0.397 302 C C -1.690 173.137 174.990 -0.271 0.000 1.022 302 C CA -0.687 58.221 59.018 -0.184 0.000 1.232 302 C CB 0.551 27.987 27.740 -0.506 0.000 1.638 302 C HN 0.559 nan 8.230 nan 0.000 0.534 303 F N 3.743 123.754 119.950 0.102 0.000 2.507 303 F HA 0.634 5.162 4.527 0.002 0.000 0.325 303 F C 0.184 176.159 175.800 0.292 0.000 1.116 303 F CA -0.381 57.750 58.000 0.219 0.000 0.930 303 F CB 1.580 40.702 39.000 0.204 0.000 1.146 303 F HN 0.662 nan 8.300 nan 0.000 0.447 304 E N 3.643 124.152 120.200 0.514 0.000 2.191 304 E HA 0.229 4.580 4.350 0.001 0.000 0.263 304 E C -0.443 176.361 176.600 0.339 0.000 0.881 304 E CA -0.928 55.702 56.400 0.384 0.000 0.757 304 E CB 1.274 31.167 29.700 0.322 0.000 1.147 304 E HN 0.542 nan 8.360 nan 0.000 0.414 305 R N 3.132 123.778 120.500 0.245 0.000 2.623 305 R HA 0.128 4.469 4.340 0.001 0.000 0.271 305 R C -0.588 175.702 176.300 -0.016 0.000 1.043 305 R CA 0.280 56.344 56.100 -0.060 0.000 1.083 305 R CB 0.361 30.600 30.300 -0.101 0.000 0.974 305 R HN 0.386 nan 8.270 nan 0.000 0.436 306 V N 0.771 120.656 119.914 -0.050 0.000 3.114 306 V HA 0.371 4.492 4.120 0.001 0.000 0.308 306 V C 0.523 176.620 176.094 0.004 0.000 1.168 306 V CA -1.043 61.253 62.300 -0.005 0.000 1.015 306 V CB 2.071 33.898 31.823 0.007 0.000 1.050 306 V HN 0.641 nan 8.190 nan 0.000 0.433 307 K N 0.891 121.286 120.400 -0.008 0.000 2.097 307 K HA 0.297 4.618 4.320 0.001 0.000 0.205 307 K C 0.346 176.929 176.600 -0.029 0.000 1.050 307 K CA 1.890 58.178 56.287 0.003 0.000 0.938 307 K CB 0.080 32.569 32.500 -0.019 0.000 0.718 307 K HN 0.620 nan 8.250 nan 0.000 0.442 308 V N 0.000 119.833 119.914 -0.135 0.000 2.409 308 V HA 0.000 4.121 4.120 0.001 0.000 0.244 308 V CA 0.000 62.093 62.300 -0.346 0.000 1.235 308 V CB 0.000 31.680 31.823 -0.237 0.000 1.184 308 V HN 0.000 nan 8.190 nan 0.000 0.556