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 2hek_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKEFSDPLY GFVRVGEAGL RLIDSFPFQR LRYVKQLGLA YLVFPSAQHT DATA SEQUENCE RFEHSLGVYH ITERICESLK VKEKELVKLA GLLHDLGHPP FSHTTEVLLP DATA SEQUENCE RERSHEDFTE RVIKETEIYE ILKQDYSHED IERLVRITLG KPEDEEEKLL DATA SEQUENCE SEIITGEFGS DRMDYLRRDA YFCGVSYGFF DYDRLISTLR VYENKVVVDE DATA SEQUENCE SGLRALENFL ISRYFMYVQV YFHKVVRILS IHLVEFLKKL ISQEDFTDIN DATA SEQUENCE NFLRLNDAFV ISELFKRKAF REDFERIFQR KHFKTLLSTE NYEKFSETKE DATA SEQUENCE RLLEKFPQEK VRFDEVEKEV YGGNIYVLSS EGLKKAHELS PLIASLKPIK DATA SEQUENCE LYRIYVDRQL WEKARSELK 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 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 I N 2.788 123.359 120.570 0.002 0.000 2.468 2 I HA 0.345 4.515 4.170 0.001 0.000 0.285 2 I C -0.764 175.342 176.117 -0.018 0.000 1.039 2 I CA -0.490 60.818 61.300 0.014 0.000 1.074 2 I CB 1.965 39.979 38.000 0.023 0.000 1.228 2 I HN 0.113 nan 8.210 nan 0.000 0.436 3 K N 5.485 125.870 120.400 -0.024 0.000 2.156 3 K HA 0.556 4.876 4.320 0.001 0.000 0.254 3 K C -0.761 175.766 176.600 -0.120 0.000 0.950 3 K CA -0.811 55.398 56.287 -0.131 0.000 0.849 3 K CB 2.402 34.757 32.500 -0.242 0.000 1.100 3 K HN 0.507 nan 8.250 nan 0.000 0.434 4 E N 1.647 121.736 120.200 -0.186 0.000 2.179 4 E HA 0.324 4.674 4.350 0.001 0.000 0.275 4 E C -1.242 175.308 176.600 -0.084 0.000 0.945 4 E CA -0.555 55.836 56.400 -0.016 0.000 0.792 4 E CB 1.078 30.748 29.700 -0.049 0.000 1.125 4 E HN 0.256 nan 8.360 nan 0.000 0.397 5 F N 0.916 121.012 119.950 0.242 0.000 2.467 5 F HA 0.244 4.772 4.527 0.001 0.000 0.336 5 F C 0.455 176.342 175.800 0.145 0.000 1.123 5 F CA -0.781 57.331 58.000 0.187 0.000 0.964 5 F CB 1.891 40.958 39.000 0.113 0.000 1.136 5 F HN 0.238 nan 8.300 nan 0.000 0.447 6 S N 2.123 117.924 115.700 0.169 0.000 2.549 6 S HA 0.136 4.606 4.470 0.001 0.000 0.286 6 S C -0.622 173.914 174.600 -0.106 0.000 1.314 6 S CA -0.013 58.030 58.200 -0.262 0.000 1.062 6 S CB 0.264 63.327 63.200 -0.229 0.000 0.865 6 S HN 0.526 nan 8.310 nan 0.000 0.498 7 D N 2.316 122.582 120.400 -0.224 0.000 2.616 7 D HA 0.278 4.919 4.640 0.001 0.000 0.238 7 D C -2.026 174.105 176.300 -0.280 0.000 1.354 7 D CA -1.907 52.008 54.000 -0.141 0.000 0.970 7 D CB 1.807 42.593 40.800 -0.024 0.000 1.369 7 D HN 0.129 nan 8.370 nan 0.000 0.585 8 P HA -0.082 nan 4.420 nan 0.000 0.225 8 P C 1.525 178.410 177.300 -0.692 0.000 1.148 8 P CA 0.252 63.090 63.100 -0.435 0.000 0.779 8 P CB 0.748 32.200 31.700 -0.413 0.000 0.780 9 L N -2.265 118.467 121.223 -0.819 0.000 2.156 9 L HA -0.039 4.301 4.340 0.001 0.000 0.208 9 L C 2.006 178.364 176.870 -0.853 0.000 1.095 9 L CA 1.791 56.016 54.840 -1.025 0.000 0.770 9 L CB -0.979 40.280 42.059 -1.333 0.000 0.914 9 L HN -0.017 nan 8.230 nan 0.000 0.439 10 Y N -2.839 117.328 120.300 -0.221 0.000 2.499 10 Y HA 0.453 5.004 4.550 0.001 0.000 0.253 10 Y C 1.731 177.550 175.900 -0.135 0.000 1.105 10 Y CA 0.100 58.102 58.100 -0.164 0.000 1.240 10 Y CB 0.746 39.008 38.460 -0.332 0.000 1.289 10 Y HN 0.074 nan 8.280 nan 0.000 0.534 11 G N 1.473 110.216 108.800 -0.096 0.000 5.064 11 G HA2 -0.280 3.680 3.960 0.001 0.000 0.277 11 G HA3 -0.280 3.680 3.960 0.001 0.000 0.277 11 G C -0.354 174.310 174.900 -0.395 0.000 1.580 11 G CA 0.018 45.033 45.100 -0.142 0.000 1.109 11 G HN 0.092 nan 8.290 nan 0.000 0.695 12 F N 0.228 120.193 119.950 0.026 0.000 2.576 12 F HA 0.685 5.212 4.527 -0.000 0.000 0.313 12 F C 0.068 175.866 175.800 -0.004 0.000 1.078 12 F CA -0.849 57.175 58.000 0.040 0.000 0.921 12 F CB 2.638 41.666 39.000 0.048 0.000 1.232 12 F HN 0.248 nan 8.300 nan 0.000 0.459 13 V N 3.377 123.430 119.914 0.231 0.000 2.370 13 V HA 0.475 4.595 4.120 0.001 0.000 0.283 13 V C -0.177 176.121 176.094 0.342 0.000 1.023 13 V CA -0.850 61.560 62.300 0.183 0.000 0.857 13 V CB 1.440 33.337 31.823 0.124 0.000 0.985 13 V HN 0.622 nan 8.190 nan 0.000 0.443 14 R N 3.375 124.067 120.500 0.320 0.000 2.265 14 R HA 0.691 5.031 4.340 0.001 0.000 0.319 14 R C -1.149 175.346 176.300 0.323 0.000 1.006 14 R CA -0.419 55.844 56.100 0.271 0.000 0.880 14 R CB 1.774 32.192 30.300 0.198 0.000 1.077 14 R HN 0.531 nan 8.270 nan 0.000 0.454 15 V N 2.340 122.398 119.914 0.241 0.000 2.540 15 V HA 0.454 4.575 4.120 0.001 0.000 0.302 15 V C 0.746 176.911 176.094 0.118 0.000 1.035 15 V CA -0.850 61.527 62.300 0.129 0.000 0.873 15 V CB 1.879 33.675 31.823 -0.045 0.000 0.992 15 V HN 0.969 nan 8.190 nan 0.000 0.428 16 G N 1.709 110.596 108.800 0.145 0.000 2.563 16 G HA2 0.331 4.292 3.960 0.001 0.000 0.283 16 G HA3 0.331 4.292 3.960 0.001 0.000 0.283 16 G C 0.642 175.571 174.900 0.048 0.000 1.309 16 G CA 0.173 45.330 45.100 0.096 0.000 1.022 16 G HN 0.820 nan 8.290 nan 0.000 0.501 17 E N -0.644 119.577 120.200 0.034 0.000 2.106 17 E HA -0.031 4.320 4.350 0.001 0.000 0.192 17 E C 2.528 179.132 176.600 0.007 0.000 0.984 17 E CA 1.782 58.191 56.400 0.014 0.000 0.806 17 E CB -0.387 29.318 29.700 0.007 0.000 0.750 17 E HN 0.413 nan 8.360 nan 0.000 0.458 18 A N 0.341 123.174 122.820 0.022 0.000 1.902 18 A HA -0.024 4.296 4.320 0.001 0.000 0.217 18 A C 2.478 180.055 177.584 -0.012 0.000 1.181 18 A CA 1.712 53.763 52.037 0.024 0.000 0.623 18 A CB -1.381 17.663 19.000 0.072 0.000 0.818 18 A HN 0.423 nan 8.150 nan 0.000 0.443 19 G N -0.271 108.511 108.800 -0.030 0.000 2.418 19 G HA2 -0.154 3.806 3.960 0.001 0.000 0.217 19 G HA3 -0.154 3.806 3.960 0.001 0.000 0.217 19 G C 1.495 176.249 174.900 -0.244 0.000 1.158 19 G CA 1.174 46.160 45.100 -0.190 0.000 0.771 19 G HN 0.455 nan 8.290 nan 0.000 0.545 20 L N 0.543 121.692 121.223 -0.124 0.000 2.042 20 L HA 0.013 4.353 4.340 0.001 0.000 0.210 20 L C 2.932 179.766 176.870 -0.059 0.000 1.076 20 L CA 1.664 56.468 54.840 -0.060 0.000 0.749 20 L CB -0.374 41.695 42.059 0.017 0.000 0.893 20 L HN 0.130 nan 8.230 nan 0.000 0.432 21 R N -0.991 119.481 120.500 -0.045 0.000 2.081 21 R HA -0.132 4.209 4.340 0.001 0.000 0.235 21 R C 2.238 178.515 176.300 -0.038 0.000 1.131 21 R CA 1.682 57.771 56.100 -0.019 0.000 0.960 21 R CB -0.496 29.801 30.300 -0.005 0.000 0.856 21 R HN 0.383 nan 8.270 nan 0.000 0.436 22 L N 0.237 121.398 121.223 -0.105 0.000 2.027 22 L HA -0.151 4.189 4.340 0.001 0.000 0.206 22 L C 2.355 179.048 176.870 -0.294 0.000 1.074 22 L CA 1.161 55.911 54.840 -0.150 0.000 0.745 22 L CB -0.356 41.591 42.059 -0.186 0.000 0.898 22 L HN 0.142 nan 8.230 nan 0.000 0.433 23 I N 0.004 120.262 120.570 -0.521 0.000 2.208 23 I HA -0.315 3.856 4.170 0.001 0.000 0.245 23 I C 1.773 177.886 176.117 -0.007 0.000 1.097 23 I CA 1.265 62.173 61.300 -0.652 0.000 1.363 23 I CB -0.357 37.301 38.000 -0.570 0.000 1.051 23 I HN 0.288 nan 8.210 nan 0.000 0.413 24 D N 0.668 121.091 120.400 0.038 0.000 2.348 24 D HA -0.031 4.610 4.640 0.001 0.000 0.216 24 D C 1.141 177.541 176.300 0.166 0.000 0.970 24 D CA 0.456 54.537 54.000 0.134 0.000 0.889 24 D CB -0.114 40.747 40.800 0.102 0.000 0.912 24 D HN 0.352 nan 8.370 nan 0.000 0.524 25 S N -0.349 115.450 115.700 0.165 0.000 2.585 25 S HA 0.069 4.539 4.470 0.001 0.000 0.273 25 S C 1.119 175.892 174.600 0.287 0.000 1.339 25 S CA -0.847 57.482 58.200 0.216 0.000 1.028 25 S CB 0.996 64.312 63.200 0.194 0.000 0.906 25 S HN 0.134 nan 8.310 nan 0.000 0.528 26 F N 3.061 123.102 119.950 0.151 0.000 2.126 26 F HA 0.085 4.612 4.527 0.001 0.000 0.299 26 F C -1.169 174.730 175.800 0.164 0.000 1.096 26 F CA 1.131 59.218 58.000 0.145 0.000 1.255 26 F CB -1.382 37.679 39.000 0.101 0.000 0.997 26 F HN 0.475 nan 8.300 nan 0.000 0.479 27 P HA -0.167 nan 4.420 nan 0.000 0.220 27 P C 1.489 178.843 177.300 0.091 0.000 1.148 27 P CA 1.424 64.622 63.100 0.163 0.000 0.803 27 P CB -0.308 31.560 31.700 0.280 0.000 0.782 28 F N 0.321 120.296 119.950 0.042 0.000 2.187 28 F HA -0.106 4.421 4.527 0.000 0.000 0.295 28 F C 2.241 178.101 175.800 0.101 0.000 1.091 28 F CA 1.201 59.229 58.000 0.046 0.000 1.308 28 F CB -0.291 38.725 39.000 0.027 0.000 1.030 28 F HN -0.222 nan 8.300 nan 0.000 0.487 29 Q N 0.383 120.329 119.800 0.244 0.000 2.170 29 Q HA -0.236 4.105 4.340 0.001 0.000 0.203 29 Q C 2.303 178.262 176.000 -0.068 0.000 0.976 29 Q CA 1.317 57.200 55.803 0.134 0.000 0.858 29 Q CB -0.652 28.152 28.738 0.111 0.000 0.907 29 Q HN 0.478 nan 8.270 nan 0.000 0.433 30 R N 0.855 121.214 120.500 -0.234 0.000 2.133 30 R HA -0.160 4.181 4.340 0.001 0.000 0.247 30 R C 2.156 178.365 176.300 -0.150 0.000 1.151 30 R CA 1.095 57.064 56.100 -0.218 0.000 0.971 30 R CB -0.273 29.809 30.300 -0.363 0.000 0.866 30 R HN 0.242 nan 8.270 nan 0.000 0.447 31 L N 0.034 121.127 121.223 -0.217 0.000 2.265 31 L HA -0.104 4.237 4.340 0.001 0.000 0.215 31 L C 2.454 179.160 176.870 -0.273 0.000 1.117 31 L CA 0.988 55.678 54.840 -0.250 0.000 0.782 31 L CB -0.350 41.474 42.059 -0.390 0.000 0.914 31 L HN 0.210 nan 8.230 nan 0.000 0.441 32 R N -0.633 119.612 120.500 -0.424 0.000 2.241 32 R HA -0.145 4.196 4.340 0.001 0.000 0.224 32 R C 0.659 176.365 176.300 -0.990 0.000 1.101 32 R CA 1.053 56.656 56.100 -0.829 0.000 0.995 32 R CB -0.019 29.454 30.300 -1.378 0.000 0.870 32 R HN 0.367 nan 8.270 nan 0.000 0.463 33 Y N -1.223 118.946 120.300 -0.220 0.000 2.681 33 Y HA 0.256 4.806 4.550 0.000 0.000 0.267 33 Y C -0.302 175.463 175.900 -0.224 0.000 1.166 33 Y CA -0.419 57.556 58.100 -0.207 0.000 1.209 33 Y CB 1.013 39.363 38.460 -0.184 0.000 1.161 33 Y HN -0.300 nan 8.280 nan 0.000 0.534 34 V N 1.209 121.000 119.914 -0.205 0.000 2.419 34 V HA 0.224 4.344 4.120 0.001 0.000 0.287 34 V C -0.206 175.712 176.094 -0.293 0.000 1.017 34 V CA -1.655 60.499 62.300 -0.243 0.000 0.844 34 V CB 1.489 33.180 31.823 -0.220 0.000 1.011 34 V HN 0.112 nan 8.190 nan 0.000 0.429 35 K N 2.471 122.679 120.400 -0.320 0.000 2.448 35 K HA 0.042 4.362 4.320 0.001 0.000 0.278 35 K C 1.125 177.494 176.600 -0.386 0.000 1.009 35 K CA -0.025 56.051 56.287 -0.352 0.000 0.995 35 K CB 1.004 33.326 32.500 -0.297 0.000 0.917 35 K HN 0.653 nan 8.250 nan 0.000 0.481 36 Q N 3.032 122.529 119.800 -0.505 0.000 2.112 36 Q HA -0.157 4.183 4.340 0.001 0.000 0.206 36 Q C 0.899 176.631 176.000 -0.446 0.000 0.987 36 Q CA 1.815 57.302 55.803 -0.528 0.000 0.858 36 Q CB 0.105 28.442 28.738 -0.669 0.000 0.905 36 Q HN 0.656 nan 8.270 nan 0.000 0.420 37 L N -0.869 120.124 121.223 -0.383 0.000 2.818 37 L HA 0.371 4.711 4.340 0.001 0.000 0.243 37 L C 1.119 177.984 176.870 -0.009 0.000 1.185 37 L CA -0.078 54.653 54.840 -0.181 0.000 0.988 37 L CB -0.189 41.811 42.059 -0.098 0.000 1.292 37 L HN 0.486 nan 8.230 nan 0.000 0.519 38 G N 1.310 110.103 108.800 -0.011 0.000 2.574 38 G HA2 -0.370 3.591 3.960 0.001 0.000 0.301 38 G HA3 -0.370 3.591 3.960 0.001 0.000 0.301 38 G C 0.515 175.681 174.900 0.444 0.000 1.166 38 G CA 0.431 45.663 45.100 0.219 0.000 0.971 38 G HN 0.190 nan 8.290 nan 0.000 0.542 39 L N 2.098 123.621 121.223 0.500 0.000 2.611 39 L HA 0.422 4.762 4.340 0.001 0.000 0.229 39 L C 2.995 179.878 176.870 0.021 0.000 1.137 39 L CA 0.860 55.859 54.840 0.266 0.000 0.901 39 L CB -0.159 41.908 42.059 0.013 0.000 1.098 39 L HN 0.689 nan 8.230 nan 0.000 0.456 40 A N 0.521 123.425 122.820 0.141 0.000 2.076 40 A HA -0.248 4.072 4.320 0.001 0.000 0.220 40 A C 2.027 179.692 177.584 0.135 0.000 1.160 40 A CA 1.508 53.622 52.037 0.129 0.000 0.653 40 A CB -0.759 18.340 19.000 0.165 0.000 0.801 40 A HN 0.677 nan 8.150 nan 0.000 0.455 41 Y N -1.566 118.802 120.300 0.113 0.000 2.574 41 Y HA 0.135 4.685 4.550 0.001 0.000 0.294 41 Y C 1.408 177.353 175.900 0.075 0.000 1.142 41 Y CA 0.670 58.837 58.100 0.111 0.000 1.314 41 Y CB -0.591 37.923 38.460 0.090 0.000 0.991 41 Y HN 0.148 nan 8.280 nan 0.000 0.555 42 L N -0.257 120.606 121.223 -0.600 0.000 2.465 42 L HA -0.041 4.299 4.340 0.001 0.000 0.224 42 L C 1.486 178.207 176.870 -0.248 0.000 1.145 42 L CA 0.201 54.776 54.840 -0.443 0.000 0.834 42 L CB -0.020 41.755 42.059 -0.474 0.000 0.944 42 L HN 0.288 nan 8.230 nan 0.000 0.451 43 V N -2.477 117.302 119.914 -0.226 0.000 3.090 43 V HA 0.085 4.205 4.120 0.001 0.000 0.237 43 V C 0.148 175.943 176.094 -0.498 0.000 1.209 43 V CA 0.177 62.250 62.300 -0.379 0.000 1.209 43 V CB 0.289 31.799 31.823 -0.523 0.000 0.971 43 V HN 0.031 nan 8.190 nan 0.000 0.477 44 F N 1.341 121.226 119.950 -0.108 0.000 2.307 44 F HA 0.433 4.960 4.527 0.000 0.000 0.369 44 F C -1.779 174.043 175.800 0.038 0.000 1.076 44 F CA -2.061 55.915 58.000 -0.040 0.000 1.149 44 F CB 1.050 40.031 39.000 -0.031 0.000 1.410 44 F HN 0.043 nan 8.300 nan 0.000 0.481 45 P HA -0.131 nan 4.420 nan 0.000 0.219 45 P C 1.189 178.610 177.300 0.202 0.000 1.146 45 P CA 1.271 64.466 63.100 0.158 0.000 0.808 45 P CB 0.275 32.024 31.700 0.082 0.000 0.779 46 S N -0.966 114.847 115.700 0.188 0.000 2.593 46 S HA 0.178 4.648 4.470 0.001 0.000 0.217 46 S C 1.228 176.013 174.600 0.308 0.000 0.966 46 S CA 0.060 58.375 58.200 0.192 0.000 0.914 46 S CB -0.509 62.753 63.200 0.103 0.000 0.776 46 S HN 0.090 nan 8.310 nan 0.000 0.523 47 A N 1.581 124.593 122.820 0.320 0.000 3.051 47 A HA 0.169 4.489 4.320 0.001 0.000 0.257 47 A C 1.205 178.928 177.584 0.231 0.000 1.785 47 A CA -0.136 52.119 52.037 0.363 0.000 1.420 47 A CB -0.158 19.021 19.000 0.298 0.000 1.063 47 A HN 0.238 nan 8.150 nan 0.000 0.630 48 Q N 0.229 120.157 119.800 0.214 0.000 2.282 48 Q HA 0.042 4.382 4.340 0.001 0.000 0.206 48 Q C 0.010 175.907 176.000 -0.172 0.000 0.878 48 Q CA 0.171 55.964 55.803 -0.017 0.000 0.944 48 Q CB -0.100 28.659 28.738 0.034 0.000 1.100 48 Q HN 1.047 nan 8.270 nan 0.000 0.509 49 H N -0.142 118.618 119.070 -0.516 0.000 2.871 49 H HA 0.324 4.881 4.556 0.001 0.000 0.355 49 H C 0.510 175.592 175.328 -0.409 0.000 1.092 49 H CA 0.055 55.663 56.048 -0.734 0.000 1.420 49 H CB 0.425 29.347 29.762 -1.400 0.000 1.400 49 H HN -0.105 nan 8.280 nan 0.000 0.604 50 T N -0.402 113.971 114.554 -0.301 0.000 2.949 50 T HA 0.295 4.646 4.350 0.001 0.000 0.287 50 T C 1.109 175.701 174.700 -0.180 0.000 1.034 50 T CA -1.291 60.642 62.100 -0.279 0.000 1.018 50 T CB 1.834 70.546 68.868 -0.259 0.000 1.135 50 T HN 0.730 nan 8.240 nan 0.000 0.532 51 R N -0.598 119.786 120.500 -0.193 0.000 2.193 51 R HA 0.000 4.340 4.340 0.001 0.000 0.229 51 R C 1.819 178.049 176.300 -0.116 0.000 1.110 51 R CA 1.009 57.036 56.100 -0.122 0.000 0.988 51 R CB -0.556 29.632 30.300 -0.187 0.000 0.871 51 R HN 0.697 nan 8.270 nan 0.000 0.458 52 F N 2.284 122.046 119.950 -0.315 0.000 2.051 52 F HA -0.215 4.313 4.527 0.001 0.000 0.296 52 F C 1.862 177.569 175.800 -0.155 0.000 1.122 52 F CA 1.805 59.593 58.000 -0.354 0.000 1.201 52 F CB 0.060 38.859 39.000 -0.335 0.000 0.978 52 F HN -0.102 nan 8.300 nan 0.000 0.472 53 E N -0.961 119.325 120.200 0.143 0.000 2.106 53 E HA -0.241 4.110 4.350 0.001 0.000 0.192 53 E C 1.960 178.597 176.600 0.062 0.000 0.984 53 E CA 1.447 57.898 56.400 0.084 0.000 0.806 53 E CB -0.577 29.189 29.700 0.110 0.000 0.750 53 E HN 0.570 nan 8.360 nan 0.000 0.458 54 H N 0.531 119.596 119.070 -0.008 0.000 2.319 54 H HA -0.074 4.483 4.556 0.000 0.000 0.297 54 H C 1.780 177.138 175.328 0.049 0.000 1.097 54 H CA 2.096 58.171 56.048 0.045 0.000 1.285 54 H CB -0.275 29.505 29.762 0.029 0.000 1.368 54 H HN 0.031 nan 8.280 nan 0.000 0.495 55 S N 0.105 115.690 115.700 -0.192 0.000 2.382 55 S HA -0.097 4.373 4.470 0.001 0.000 0.228 55 S C 2.370 176.930 174.600 -0.066 0.000 1.027 55 S CA 1.207 59.306 58.200 -0.168 0.000 0.991 55 S CB -0.262 62.882 63.200 -0.093 0.000 0.823 55 S HN 0.377 nan 8.310 nan 0.000 0.469 56 L N 0.858 122.012 121.223 -0.115 0.000 2.093 56 L HA -0.064 4.277 4.340 0.001 0.000 0.208 56 L C 2.764 179.665 176.870 0.053 0.000 1.085 56 L CA 1.254 56.011 54.840 -0.138 0.000 0.755 56 L CB -1.174 40.706 42.059 -0.298 0.000 0.904 56 L HN 0.424 nan 8.230 nan 0.000 0.435 57 G N -0.342 108.515 108.800 0.096 0.000 2.402 57 G HA2 -0.169 3.791 3.960 0.001 0.000 0.216 57 G HA3 -0.169 3.791 3.960 0.001 0.000 0.216 57 G C 1.608 176.586 174.900 0.130 0.000 1.162 57 G CA 0.784 46.035 45.100 0.252 0.000 0.777 57 G HN 0.172 nan 8.290 nan 0.000 0.539 58 V N 0.098 120.007 119.914 -0.008 0.000 2.295 58 V HA -0.235 3.885 4.120 0.001 0.000 0.246 58 V C 2.287 178.386 176.094 0.009 0.000 1.049 58 V CA 1.899 64.169 62.300 -0.050 0.000 1.024 58 V CB -0.817 30.900 31.823 -0.176 0.000 0.648 58 V HN 0.497 nan 8.190 nan 0.000 0.447 59 Y N 1.052 121.305 120.300 -0.077 0.000 2.114 59 Y HA -0.380 4.170 4.550 0.001 0.000 0.282 59 Y C 2.694 178.560 175.900 -0.057 0.000 1.165 59 Y CA 2.555 60.617 58.100 -0.063 0.000 1.148 59 Y CB -0.545 37.875 38.460 -0.067 0.000 0.972 59 Y HN 0.494 nan 8.280 nan 0.000 0.504 60 H N -0.351 118.745 119.070 0.044 0.000 2.357 60 H HA -0.136 4.421 4.556 0.001 0.000 0.301 60 H C 2.044 177.214 175.328 -0.265 0.000 1.082 60 H CA 2.345 58.315 56.048 -0.129 0.000 1.342 60 H CB -0.312 29.334 29.762 -0.195 0.000 1.389 60 H HN 0.337 nan 8.280 nan 0.000 0.511 61 I N 0.451 120.837 120.570 -0.306 0.000 2.315 61 I HA -0.208 3.963 4.170 0.001 0.000 0.248 61 I C 2.077 178.050 176.117 -0.241 0.000 1.117 61 I CA 1.368 62.492 61.300 -0.293 0.000 1.404 61 I CB -1.290 36.655 38.000 -0.091 0.000 1.071 61 I HN 0.377 nan 8.210 nan 0.000 0.419 62 T N 0.329 114.758 114.554 -0.208 0.000 2.684 62 T HA -0.247 4.103 4.350 0.001 0.000 0.267 62 T C 1.826 176.375 174.700 -0.251 0.000 1.036 62 T CA 1.710 63.690 62.100 -0.199 0.000 1.148 62 T CB -0.234 68.522 68.868 -0.188 0.000 0.863 62 T HN 0.394 nan 8.240 nan 0.000 0.436 63 E N 0.772 120.759 120.200 -0.356 0.000 2.049 63 E HA -0.231 4.119 4.350 0.001 0.000 0.198 63 E C 2.534 178.974 176.600 -0.266 0.000 1.007 63 E CA 1.068 57.264 56.400 -0.341 0.000 0.809 63 E CB 0.066 29.525 29.700 -0.401 0.000 0.749 63 E HN 0.181 nan 8.360 nan 0.000 0.450 64 R N 0.147 120.453 120.500 -0.323 0.000 2.073 64 R HA -0.128 4.213 4.340 0.001 0.000 0.234 64 R C 2.495 178.699 176.300 -0.160 0.000 1.134 64 R CA 1.291 57.239 56.100 -0.252 0.000 0.952 64 R CB -0.716 29.397 30.300 -0.311 0.000 0.850 64 R HN 0.386 nan 8.270 nan 0.000 0.433 65 I N 0.050 120.530 120.570 -0.149 0.000 2.252 65 I HA -0.304 3.866 4.170 0.001 0.000 0.245 65 I C 2.486 178.553 176.117 -0.083 0.000 1.102 65 I CA 0.965 62.208 61.300 -0.096 0.000 1.385 65 I CB -0.325 37.630 38.000 -0.075 0.000 1.064 65 I HN 0.122 nan 8.210 nan 0.000 0.414 66 C N 0.770 120.009 119.300 -0.102 0.000 2.413 66 C HA -0.155 4.306 4.460 0.001 0.000 0.276 66 C C 2.656 177.602 174.990 -0.073 0.000 1.248 66 C CA 0.898 59.866 59.018 -0.084 0.000 1.742 66 C CB -1.076 26.602 27.740 -0.102 0.000 2.017 66 C HN 0.501 nan 8.230 nan 0.000 0.481 67 E N 0.424 120.572 120.200 -0.087 0.000 2.058 67 E HA -0.221 4.129 4.350 0.001 0.000 0.194 67 E C 2.311 178.880 176.600 -0.051 0.000 0.997 67 E CA 1.646 58.005 56.400 -0.068 0.000 0.801 67 E CB -0.296 29.358 29.700 -0.077 0.000 0.746 67 E HN 0.624 nan 8.360 nan 0.000 0.450 68 S N 0.358 116.025 115.700 -0.055 0.000 2.383 68 S HA -0.062 4.409 4.470 0.001 0.000 0.227 68 S C 1.818 176.399 174.600 -0.030 0.000 1.026 68 S CA 0.742 58.917 58.200 -0.041 0.000 0.981 68 S CB -0.019 63.154 63.200 -0.046 0.000 0.818 68 S HN 0.171 nan 8.310 nan 0.000 0.472 69 L N 0.475 121.679 121.223 -0.031 0.000 2.567 69 L HA 0.296 4.637 4.340 0.001 0.000 0.225 69 L C 0.564 177.424 176.870 -0.018 0.000 1.119 69 L CA 0.142 54.971 54.840 -0.018 0.000 0.871 69 L CB -0.274 41.777 42.059 -0.013 0.000 1.036 69 L HN 0.245 nan 8.230 nan 0.000 0.459 70 K N 0.374 120.759 120.400 -0.025 0.000 3.150 70 K HA -0.144 4.176 4.320 0.001 0.000 0.267 70 K C -0.371 176.216 176.600 -0.022 0.000 1.028 70 K CA -0.085 56.188 56.287 -0.022 0.000 0.753 70 K CB -1.651 30.840 32.500 -0.015 0.000 1.288 70 K HN 0.043 nan 8.250 nan 0.000 0.473 71 V N 1.429 121.327 119.914 -0.028 0.000 2.555 71 V HA -0.017 4.103 4.120 0.001 0.000 0.286 71 V C 1.817 177.897 176.094 -0.023 0.000 1.044 71 V CA 0.279 62.563 62.300 -0.026 0.000 1.026 71 V CB 1.501 33.303 31.823 -0.035 0.000 0.981 71 V HN 0.357 nan 8.190 nan 0.000 0.480 72 K N 3.664 124.054 120.400 -0.016 0.000 2.002 72 K HA -0.070 4.250 4.320 0.001 0.000 0.209 72 K C 0.995 177.593 176.600 -0.003 0.000 1.048 72 K CA 1.477 57.758 56.287 -0.009 0.000 0.930 72 K CB 0.111 32.608 32.500 -0.005 0.000 0.714 72 K HN 0.754 nan 8.250 nan 0.000 0.438 73 E N 1.111 121.308 120.200 -0.004 0.000 2.452 73 E HA -0.038 4.313 4.350 0.001 0.000 0.293 73 E C 0.544 177.138 176.600 -0.010 0.000 1.535 73 E CA -0.176 56.228 56.400 0.006 0.000 1.816 73 E CB 0.627 30.326 29.700 -0.001 0.000 1.494 73 E HN 0.255 nan 8.360 nan 0.000 0.464 74 K N 1.424 121.813 120.400 -0.017 0.000 2.032 74 K HA -0.255 4.065 4.320 0.001 0.000 0.209 74 K C 1.951 178.523 176.600 -0.046 0.000 1.048 74 K CA 1.585 57.843 56.287 -0.047 0.000 0.927 74 K CB 0.180 32.647 32.500 -0.055 0.000 0.712 74 K HN 0.006 nan 8.250 nan 0.000 0.441 75 E N 0.721 120.928 120.200 0.011 0.000 2.110 75 E HA -0.189 4.161 4.350 0.001 0.000 0.193 75 E C 1.870 178.498 176.600 0.047 0.000 0.988 75 E CA 1.060 57.494 56.400 0.056 0.000 0.804 75 E CB -0.240 29.549 29.700 0.148 0.000 0.745 75 E HN 0.345 nan 8.360 nan 0.000 0.458 76 L N -0.395 120.833 121.223 0.008 0.000 2.056 76 L HA -0.034 4.306 4.340 0.001 0.000 0.207 76 L C 2.394 179.179 176.870 -0.141 0.000 1.078 76 L CA 1.510 56.238 54.840 -0.186 0.000 0.749 76 L CB -0.619 41.294 42.059 -0.244 0.000 0.901 76 L HN 0.189 nan 8.230 nan 0.000 0.433 77 V N -0.752 119.106 119.914 -0.094 0.000 2.515 77 V HA -0.256 3.865 4.120 0.001 0.000 0.250 77 V C 2.542 178.582 176.094 -0.089 0.000 1.058 77 V CA 1.832 64.081 62.300 -0.084 0.000 1.064 77 V CB -0.311 31.467 31.823 -0.075 0.000 0.675 77 V HN 0.549 nan 8.190 nan 0.000 0.461 78 K N -0.290 120.038 120.400 -0.120 0.000 2.057 78 K HA -0.094 4.227 4.320 0.001 0.000 0.207 78 K C 2.021 178.616 176.600 -0.007 0.000 1.049 78 K CA 1.803 57.976 56.287 -0.190 0.000 0.931 78 K CB -0.267 31.991 32.500 -0.404 0.000 0.714 78 K HN 0.434 nan 8.250 nan 0.000 0.440 79 L N 0.252 121.494 121.223 0.032 0.000 2.093 79 L HA -0.120 4.220 4.340 0.001 0.000 0.208 79 L C 2.549 179.444 176.870 0.041 0.000 1.085 79 L CA 0.855 55.742 54.840 0.079 0.000 0.755 79 L CB -0.588 41.494 42.059 0.038 0.000 0.904 79 L HN 0.201 nan 8.230 nan 0.000 0.435 80 A N 0.623 123.437 122.820 -0.010 0.000 1.940 80 A HA -0.143 4.178 4.320 0.001 0.000 0.219 80 A C 2.410 180.037 177.584 0.072 0.000 1.176 80 A CA 1.818 53.866 52.037 0.017 0.000 0.631 80 A CB -1.202 17.790 19.000 -0.014 0.000 0.814 80 A HN 0.437 nan 8.150 nan 0.000 0.446 81 G N -0.208 108.615 108.800 0.038 0.000 2.433 81 G HA2 -0.164 3.797 3.960 0.001 0.000 0.216 81 G HA3 -0.164 3.797 3.960 0.001 0.000 0.216 81 G C 1.484 176.446 174.900 0.105 0.000 1.186 81 G CA 1.140 46.260 45.100 0.033 0.000 0.779 81 G HN 0.482 nan 8.290 nan 0.000 0.543 82 L N 0.313 121.628 121.223 0.154 0.000 2.081 82 L HA 0.010 4.350 4.340 0.001 0.000 0.212 82 L C 2.333 179.340 176.870 0.228 0.000 1.080 82 L CA 1.533 56.479 54.840 0.176 0.000 0.754 82 L CB -0.162 41.978 42.059 0.135 0.000 0.893 82 L HN 0.224 nan 8.230 nan 0.000 0.433 83 L N -1.711 119.624 121.223 0.187 0.000 2.607 83 L HA 0.005 4.345 4.340 0.001 0.000 0.228 83 L C 2.094 179.063 176.870 0.165 0.000 1.123 83 L CA -0.015 54.943 54.840 0.195 0.000 0.890 83 L CB -0.741 41.401 42.059 0.138 0.000 1.103 83 L HN 0.380 nan 8.230 nan 0.000 0.468 84 H N 1.126 120.242 119.070 0.078 0.000 2.426 84 H HA -0.192 4.364 4.556 0.001 0.000 0.298 84 H C 0.687 176.072 175.328 0.094 0.000 1.107 84 H CA 1.723 57.815 56.048 0.073 0.000 1.298 84 H CB 0.464 30.265 29.762 0.066 0.000 1.377 84 H HN 0.353 nan 8.280 nan 0.000 0.519 85 D N -0.064 120.399 120.400 0.104 0.000 2.340 85 D HA 0.062 4.702 4.640 0.001 0.000 0.217 85 D C 2.178 178.516 176.300 0.063 0.000 1.081 85 D CA -0.119 53.928 54.000 0.079 0.000 0.842 85 D CB 0.131 40.976 40.800 0.075 0.000 0.934 85 D HN 0.353 nan 8.370 nan 0.000 0.511 86 L N -0.082 121.178 121.223 0.062 0.000 2.127 86 L HA -0.082 4.259 4.340 0.001 0.000 0.211 86 L C 2.055 179.036 176.870 0.185 0.000 1.089 86 L CA 1.355 56.258 54.840 0.104 0.000 0.757 86 L CB -0.191 41.946 42.059 0.130 0.000 0.899 86 L HN 0.131 nan 8.230 nan 0.000 0.434 87 G N -2.778 106.094 108.800 0.119 0.000 3.284 87 G HA2 -0.046 3.915 3.960 0.001 0.000 0.236 87 G HA3 -0.046 3.915 3.960 0.001 0.000 0.236 87 G C 0.038 175.040 174.900 0.171 0.000 1.158 87 G CA -0.348 44.798 45.100 0.077 0.000 0.774 87 G HN 0.303 nan 8.290 nan 0.000 0.545 88 H N 1.680 120.835 119.070 0.143 0.000 2.722 88 H HA 0.346 4.902 4.556 0.001 0.000 0.328 88 H C -2.093 173.291 175.328 0.093 0.000 1.067 88 H CA -1.045 55.045 56.048 0.070 0.000 1.447 88 H CB 1.577 31.330 29.762 -0.016 0.000 1.469 88 H HN 0.051 nan 8.280 nan 0.000 0.544 89 P HA 0.162 nan 4.420 nan 0.000 0.288 89 P C -2.686 174.653 177.300 0.066 0.000 1.267 89 P CA -1.900 61.208 63.100 0.014 0.000 0.815 89 P CB 0.791 32.465 31.700 -0.044 0.000 0.989 90 P HA -0.117 nan 4.420 nan 0.000 0.268 90 P C 0.014 177.322 177.300 0.013 0.000 1.189 90 P CA 0.731 63.757 63.100 -0.123 0.000 0.771 90 P CB 0.038 31.624 31.700 -0.190 0.000 0.822 91 F N -2.396 117.580 119.950 0.043 0.000 2.183 91 F HA -0.242 4.286 4.527 0.001 0.000 0.318 91 F C 0.674 176.500 175.800 0.044 0.000 0.131 91 F CA 0.633 58.660 58.000 0.046 0.000 0.912 91 F CB -1.706 37.339 39.000 0.075 0.000 4.135 91 F HN 0.265 nan 8.300 nan 0.000 0.137 92 S N 0.223 116.105 115.700 0.303 0.000 2.565 92 S HA 0.486 4.957 4.470 0.001 0.000 0.290 92 S C -0.447 174.250 174.600 0.161 0.000 1.150 92 S CA -0.257 58.001 58.200 0.098 0.000 1.058 92 S CB 1.327 64.574 63.200 0.079 0.000 1.032 92 S HN 0.775 nan 8.310 nan 0.000 0.510 93 H N -0.108 119.016 119.070 0.089 0.000 2.886 93 H HA -0.134 4.422 4.556 0.001 0.000 0.294 93 H C 0.910 176.259 175.328 0.035 0.000 1.246 93 H CA 1.094 57.171 56.048 0.049 0.000 1.142 93 H CB -2.431 27.357 29.762 0.043 0.000 1.358 93 H HN 0.794 nan 8.280 nan 0.000 0.406 94 T N -5.687 108.913 114.554 0.076 0.000 3.001 94 T HA 0.038 4.388 4.350 0.001 0.000 0.251 94 T C 1.850 176.534 174.700 -0.026 0.000 1.040 94 T CA 0.652 62.782 62.100 0.050 0.000 0.985 94 T CB 0.296 69.217 68.868 0.089 0.000 1.011 94 T HN 0.198 nan 8.240 nan 0.000 0.509 95 T N 2.985 117.483 114.554 -0.092 0.000 2.665 95 T HA -0.118 4.233 4.350 0.001 0.000 0.268 95 T C 1.641 176.331 174.700 -0.017 0.000 1.035 95 T CA 1.909 63.947 62.100 -0.104 0.000 1.151 95 T CB -0.373 68.413 68.868 -0.137 0.000 0.862 95 T HN 0.507 nan 8.240 nan 0.000 0.438 96 E N 0.391 120.600 120.200 0.014 0.000 2.409 96 E HA -0.004 4.347 4.350 0.001 0.000 0.198 96 E C 1.946 178.580 176.600 0.056 0.000 1.024 96 E CA 0.242 56.668 56.400 0.044 0.000 0.861 96 E CB -0.110 29.622 29.700 0.054 0.000 0.788 96 E HN 0.295 nan 8.360 nan 0.000 0.521 97 V N 0.089 120.032 119.914 0.047 0.000 2.992 97 V HA -0.023 4.097 4.120 0.001 0.000 0.250 97 V C 1.731 177.871 176.094 0.077 0.000 1.090 97 V CA 0.750 63.085 62.300 0.058 0.000 1.101 97 V CB -0.075 31.775 31.823 0.045 0.000 0.743 97 V HN 0.264 nan 8.190 nan 0.000 0.468 98 L N -0.953 120.295 121.223 0.043 0.000 2.202 98 L HA 0.040 4.380 4.340 0.001 0.000 0.205 98 L C 2.289 179.248 176.870 0.149 0.000 1.083 98 L CA 0.913 55.770 54.840 0.029 0.000 0.790 98 L CB -0.351 41.556 42.059 -0.253 0.000 0.942 98 L HN 0.264 nan 8.230 nan 0.000 0.452 99 L N 0.618 121.932 121.223 0.152 0.000 2.012 99 L HA -0.137 4.204 4.340 0.001 0.000 0.210 99 L C -0.113 176.870 176.870 0.188 0.000 1.073 99 L CA 1.481 56.438 54.840 0.195 0.000 0.748 99 L CB -1.699 40.461 42.059 0.169 0.000 0.891 99 L HN 0.240 nan 8.230 nan 0.000 0.431 100 P HA -0.159 nan 4.420 nan 0.000 0.222 100 P C 0.770 178.140 177.300 0.116 0.000 1.147 100 P CA 1.182 64.375 63.100 0.155 0.000 0.790 100 P CB -0.108 31.672 31.700 0.133 0.000 0.780 101 R N 0.564 121.165 120.500 0.168 0.000 2.423 101 R HA 0.191 4.532 4.340 0.001 0.000 0.248 101 R C 0.712 177.169 176.300 0.262 0.000 1.019 101 R CA 0.090 56.312 56.100 0.205 0.000 1.119 101 R CB -0.445 30.020 30.300 0.275 0.000 1.176 101 R HN 0.419 nan 8.270 nan 0.000 0.526 102 E N 0.485 120.776 120.200 0.153 0.000 2.274 102 E HA 0.186 4.537 4.350 0.001 0.000 0.269 102 E C 0.196 176.714 176.600 -0.137 0.000 0.891 102 E CA -0.460 55.997 56.400 0.095 0.000 0.784 102 E CB 1.303 31.087 29.700 0.139 0.000 1.225 102 E HN -0.098 nan 8.360 nan 0.000 0.412 103 R N 1.206 121.633 120.500 -0.123 0.000 2.112 103 R HA -0.182 4.158 4.340 0.001 0.000 0.242 103 R C 2.036 178.144 176.300 -0.320 0.000 1.137 103 R CA 2.431 58.419 56.100 -0.186 0.000 0.944 103 R CB -0.316 29.929 30.300 -0.091 0.000 0.857 103 R HN 0.569 nan 8.270 nan 0.000 0.435 104 S N -1.533 114.016 115.700 -0.253 0.000 2.486 104 S HA -0.025 4.446 4.470 0.001 0.000 0.220 104 S C 0.439 174.972 174.600 -0.112 0.000 1.011 104 S CA 0.311 58.410 58.200 -0.168 0.000 0.921 104 S CB 0.082 63.225 63.200 -0.095 0.000 0.785 104 S HN 0.463 nan 8.310 nan 0.000 0.517 105 H N -0.078 118.942 119.070 -0.082 0.000 3.628 105 H HA -0.102 4.455 4.556 0.001 0.000 0.173 105 H C 0.058 175.297 175.328 -0.148 0.000 0.941 105 H CA 0.943 56.940 56.048 -0.084 0.000 1.224 105 H CB -1.849 27.885 29.762 -0.047 0.000 0.992 105 H HN 0.722 nan 8.280 nan 0.000 0.383 106 E N 2.281 122.404 120.200 -0.128 0.000 2.529 106 E HA -0.023 4.328 4.350 0.001 0.000 0.259 106 E C 0.351 176.768 176.600 -0.305 0.000 0.966 106 E CA 0.071 56.355 56.400 -0.194 0.000 0.937 106 E CB 0.490 30.054 29.700 -0.228 0.000 0.923 106 E HN 0.171 nan 8.360 nan 0.000 0.468 107 D N 3.968 124.249 120.400 -0.199 0.000 2.487 107 D HA -0.111 4.529 4.640 0.001 0.000 0.243 107 D C 0.487 176.620 176.300 -0.279 0.000 1.154 107 D CA 0.280 54.175 54.000 -0.175 0.000 0.876 107 D CB 0.381 41.120 40.800 -0.102 0.000 1.161 107 D HN 0.468 nan 8.370 nan 0.000 0.478 108 F N 1.793 121.556 119.950 -0.311 0.000 2.269 108 F HA -0.153 4.374 4.527 0.001 0.000 0.301 108 F C 2.620 178.204 175.800 -0.360 0.000 1.082 108 F CA 0.847 58.552 58.000 -0.493 0.000 1.360 108 F CB -0.061 38.375 39.000 -0.941 0.000 1.041 108 F HN 0.381 nan 8.300 nan 0.000 0.512 109 T N -0.836 113.667 114.554 -0.085 0.000 2.746 109 T HA -0.242 4.108 4.350 0.001 0.000 0.267 109 T C 1.884 176.558 174.700 -0.044 0.000 1.039 109 T CA 1.591 63.660 62.100 -0.051 0.000 1.142 109 T CB -0.281 68.543 68.868 -0.073 0.000 0.866 109 T HN 0.377 nan 8.240 nan 0.000 0.444 110 E N 0.958 121.112 120.200 -0.077 0.000 2.077 110 E HA -0.154 4.196 4.350 0.001 0.000 0.193 110 E C 2.423 178.978 176.600 -0.075 0.000 0.989 110 E CA 0.879 57.240 56.400 -0.066 0.000 0.800 110 E CB 0.028 29.679 29.700 -0.081 0.000 0.746 110 E HN 0.371 nan 8.360 nan 0.000 0.452 111 R N 0.044 120.461 120.500 -0.137 0.000 2.081 111 R HA -0.119 4.221 4.340 0.001 0.000 0.235 111 R C 2.480 178.762 176.300 -0.030 0.000 1.131 111 R CA 1.462 57.482 56.100 -0.133 0.000 0.960 111 R CB -0.339 29.800 30.300 -0.268 0.000 0.856 111 R HN 0.154 nan 8.270 nan 0.000 0.436 112 V N 1.400 121.320 119.914 0.010 0.000 2.358 112 V HA -0.220 3.901 4.120 0.001 0.000 0.246 112 V C 2.261 178.424 176.094 0.115 0.000 1.047 112 V CA 1.640 64.005 62.300 0.107 0.000 1.035 112 V CB -0.362 31.559 31.823 0.165 0.000 0.658 112 V HN 0.261 nan 8.190 nan 0.000 0.452 113 I N -0.526 120.098 120.570 0.090 0.000 2.286 113 I HA -0.238 3.933 4.170 0.001 0.000 0.248 113 I C 2.447 178.663 176.117 0.166 0.000 1.115 113 I CA 1.675 63.050 61.300 0.125 0.000 1.392 113 I CB -0.261 37.797 38.000 0.097 0.000 1.065 113 I HN 0.248 nan 8.210 nan 0.000 0.418 114 K N 0.163 120.602 120.400 0.066 0.000 2.284 114 K HA 0.019 4.340 4.320 0.001 0.000 0.198 114 K C 1.243 177.795 176.600 -0.080 0.000 1.048 114 K CA 0.658 56.911 56.287 -0.056 0.000 0.987 114 K CB 0.219 32.630 32.500 -0.148 0.000 0.800 114 K HN 0.294 nan 8.250 nan 0.000 0.486 115 E N 0.608 120.807 120.200 -0.002 0.000 2.501 115 E HA 0.005 4.355 4.350 0.001 0.000 0.201 115 E C 0.079 176.720 176.600 0.069 0.000 1.016 115 E CA 0.071 56.477 56.400 0.010 0.000 0.920 115 E CB 0.895 30.598 29.700 0.006 0.000 1.023 115 E HN 0.230 nan 8.360 nan 0.000 0.474 116 T N -2.632 111.990 114.554 0.113 0.000 2.773 116 T HA 0.130 4.481 4.350 0.001 0.000 0.278 116 T C 1.116 175.909 174.700 0.154 0.000 1.011 116 T CA -0.756 61.426 62.100 0.138 0.000 1.014 116 T CB 1.312 70.289 68.868 0.181 0.000 1.293 116 T HN 0.055 nan 8.240 nan 0.000 0.554 117 E N 0.117 120.405 120.200 0.147 0.000 2.273 117 E HA -0.167 4.183 4.350 0.001 0.000 0.198 117 E C 1.710 178.398 176.600 0.146 0.000 1.002 117 E CA 0.886 57.369 56.400 0.139 0.000 0.828 117 E CB -0.510 29.264 29.700 0.123 0.000 0.747 117 E HN 0.504 nan 8.360 nan 0.000 0.491 118 I N 0.977 121.645 120.570 0.164 0.000 2.151 118 I HA -0.310 3.860 4.170 0.001 0.000 0.243 118 I C 2.360 178.559 176.117 0.137 0.000 1.080 118 I CA 1.581 62.968 61.300 0.145 0.000 1.339 118 I CB -1.357 36.739 38.000 0.159 0.000 1.039 118 I HN 0.203 nan 8.210 nan 0.000 0.409 119 Y N 1.958 122.291 120.300 0.056 0.000 2.097 119 Y HA -0.287 4.264 4.550 0.001 0.000 0.282 119 Y C 2.602 178.530 175.900 0.047 0.000 1.152 119 Y CA 2.137 60.261 58.100 0.040 0.000 1.136 119 Y CB -0.258 38.220 38.460 0.030 0.000 0.975 119 Y HN 0.160 nan 8.280 nan 0.000 0.498 120 E N 0.133 120.407 120.200 0.123 0.000 2.118 120 E HA -0.194 4.157 4.350 0.001 0.000 0.195 120 E C 2.190 178.782 176.600 -0.014 0.000 0.992 120 E CA 1.752 58.180 56.400 0.048 0.000 0.804 120 E CB -0.404 29.353 29.700 0.096 0.000 0.741 120 E HN 0.575 nan 8.360 nan 0.000 0.458 121 I N 0.097 120.674 120.570 0.012 0.000 2.142 121 I HA -0.283 3.888 4.170 0.001 0.000 0.240 121 I C 2.085 178.189 176.117 -0.021 0.000 1.078 121 I CA 0.997 62.301 61.300 0.006 0.000 1.343 121 I CB -0.256 37.762 38.000 0.031 0.000 1.046 121 I HN 0.097 nan 8.210 nan 0.000 0.405 122 L N 0.279 121.472 121.223 -0.049 0.000 2.131 122 L HA -0.198 4.143 4.340 0.001 0.000 0.210 122 L C 2.496 179.325 176.870 -0.069 0.000 1.092 122 L CA 1.046 55.868 54.840 -0.030 0.000 0.759 122 L CB -0.629 41.382 42.059 -0.080 0.000 0.903 122 L HN 0.170 nan 8.230 nan 0.000 0.435 123 K N -0.010 120.263 120.400 -0.211 0.000 2.280 123 K HA -0.151 4.170 4.320 0.001 0.000 0.202 123 K C 2.093 178.644 176.600 -0.082 0.000 1.047 123 K CA 0.891 57.070 56.287 -0.180 0.000 0.942 123 K CB -0.128 32.244 32.500 -0.213 0.000 0.739 123 K HN 0.372 nan 8.250 nan 0.000 0.457 124 Q N 0.519 120.281 119.800 -0.064 0.000 2.170 124 Q HA -0.121 4.219 4.340 0.001 0.000 0.203 124 Q C 1.022 176.965 176.000 -0.095 0.000 0.976 124 Q CA 1.250 57.019 55.803 -0.056 0.000 0.858 124 Q CB 0.056 28.773 28.738 -0.036 0.000 0.907 124 Q HN 0.402 nan 8.270 nan 0.000 0.433 125 D N -1.999 118.323 120.400 -0.130 0.000 2.454 125 D HA 0.082 4.723 4.640 0.001 0.000 0.219 125 D C -0.178 175.782 176.300 -0.567 0.000 1.081 125 D CA 0.244 54.051 54.000 -0.322 0.000 0.867 125 D CB 0.650 41.244 40.800 -0.343 0.000 1.054 125 D HN 0.144 nan 8.370 nan 0.000 0.500 126 Y N 0.839 121.102 120.300 -0.062 0.000 2.499 126 Y HA 0.217 4.768 4.550 0.001 0.000 0.347 126 Y C 0.638 176.504 175.900 -0.056 0.000 0.987 126 Y CA -1.147 56.920 58.100 -0.056 0.000 1.044 126 Y CB 1.657 40.077 38.460 -0.066 0.000 1.245 126 Y HN -0.259 nan 8.280 nan 0.000 0.461 127 S N -0.332 115.451 115.700 0.139 0.000 2.589 127 S HA -0.035 4.436 4.470 0.001 0.000 0.265 127 S C 1.017 175.690 174.600 0.121 0.000 1.342 127 S CA 0.013 58.279 58.200 0.110 0.000 1.005 127 S CB 0.572 63.839 63.200 0.111 0.000 0.909 127 S HN 0.962 nan 8.310 nan 0.000 0.555 128 H N 0.710 119.822 119.070 0.069 0.000 2.357 128 H HA -0.175 4.382 4.556 0.001 0.000 0.296 128 H C 2.031 177.419 175.328 0.100 0.000 1.108 128 H CA 2.524 58.639 56.048 0.111 0.000 1.273 128 H CB -0.189 29.646 29.762 0.123 0.000 1.367 128 H HN 0.837 nan 8.280 nan 0.000 0.498 129 E N 0.428 120.763 120.200 0.224 0.000 2.051 129 E HA -0.157 4.193 4.350 0.001 0.000 0.192 129 E C 1.733 178.369 176.600 0.060 0.000 0.991 129 E CA 1.827 58.316 56.400 0.148 0.000 0.799 129 E CB -0.413 29.361 29.700 0.124 0.000 0.748 129 E HN 0.551 nan 8.360 nan 0.000 0.449 130 D N -0.059 120.378 120.400 0.062 0.000 2.178 130 D HA -0.125 4.515 4.640 0.001 0.000 0.201 130 D C 2.031 178.285 176.300 -0.077 0.000 0.980 130 D CA 0.983 54.989 54.000 0.011 0.000 0.842 130 D CB -0.146 40.718 40.800 0.107 0.000 0.948 130 D HN 0.343 nan 8.370 nan 0.000 0.472 131 I N 1.149 121.683 120.570 -0.061 0.000 2.315 131 I HA -0.188 3.982 4.170 0.001 0.000 0.248 131 I C 2.185 178.268 176.117 -0.058 0.000 1.117 131 I CA 0.850 62.096 61.300 -0.089 0.000 1.404 131 I CB -0.093 37.842 38.000 -0.108 0.000 1.071 131 I HN -0.101 nan 8.210 nan 0.000 0.419 132 E N 1.002 121.168 120.200 -0.057 0.000 2.150 132 E HA -0.173 4.178 4.350 0.001 0.000 0.193 132 E C 2.259 178.847 176.600 -0.020 0.000 0.985 132 E CA 1.012 57.395 56.400 -0.028 0.000 0.814 132 E CB -0.212 29.492 29.700 0.005 0.000 0.752 132 E HN 0.526 nan 8.360 nan 0.000 0.466 133 R N 0.567 121.050 120.500 -0.027 0.000 2.075 133 R HA -0.005 4.336 4.340 0.001 0.000 0.232 133 R C 2.651 178.920 176.300 -0.051 0.000 1.126 133 R CA 0.693 56.774 56.100 -0.032 0.000 0.963 133 R CB -0.516 29.765 30.300 -0.032 0.000 0.858 133 R HN 0.121 nan 8.270 nan 0.000 0.435 134 L N 0.973 122.143 121.223 -0.089 0.000 2.013 134 L HA -0.242 4.098 4.340 0.001 0.000 0.212 134 L C 2.125 178.972 176.870 -0.039 0.000 1.073 134 L CA 1.473 56.256 54.840 -0.095 0.000 0.753 134 L CB -0.249 41.717 42.059 -0.154 0.000 0.890 134 L HN 0.003 nan 8.230 nan 0.000 0.432 135 V N 0.068 119.966 119.914 -0.027 0.000 2.287 135 V HA -0.315 3.805 4.120 0.001 0.000 0.248 135 V C 2.701 178.794 176.094 -0.003 0.000 1.053 135 V CA 2.243 64.539 62.300 -0.008 0.000 1.027 135 V CB -0.713 31.105 31.823 -0.008 0.000 0.646 135 V HN 0.473 nan 8.190 nan 0.000 0.447 136 R N -0.544 119.952 120.500 -0.006 0.000 2.073 136 R HA -0.110 4.231 4.340 0.001 0.000 0.234 136 R C 2.271 178.577 176.300 0.010 0.000 1.134 136 R CA 1.772 57.873 56.100 0.000 0.000 0.952 136 R CB -0.474 29.824 30.300 -0.003 0.000 0.850 136 R HN 0.441 nan 8.270 nan 0.000 0.433 137 I N -0.205 120.367 120.570 0.003 0.000 2.163 137 I HA -0.303 3.868 4.170 0.001 0.000 0.243 137 I C 2.541 178.686 176.117 0.047 0.000 1.085 137 I CA 1.486 62.792 61.300 0.009 0.000 1.347 137 I CB -0.371 37.620 38.000 -0.015 0.000 1.044 137 I HN 0.181 nan 8.210 nan 0.000 0.408 138 T N 0.582 115.176 114.554 0.065 0.000 2.915 138 T HA -0.007 4.343 4.350 0.001 0.000 0.269 138 T C 1.590 176.398 174.700 0.181 0.000 1.071 138 T CA 0.960 63.158 62.100 0.164 0.000 1.132 138 T CB -0.085 68.870 68.868 0.146 0.000 0.878 138 T HN 0.203 nan 8.240 nan 0.000 0.479 139 L N 0.066 121.334 121.223 0.075 0.000 2.591 139 L HA 0.304 4.644 4.340 0.001 0.000 0.228 139 L C 1.670 178.581 176.870 0.068 0.000 1.133 139 L CA 0.312 55.179 54.840 0.046 0.000 0.880 139 L CB -0.297 41.763 42.059 0.001 0.000 1.033 139 L HN 0.404 nan 8.230 nan 0.000 0.450 140 G N 1.443 110.289 108.800 0.076 0.000 2.246 140 G HA2 -0.293 3.667 3.960 0.001 0.000 0.273 140 G HA3 -0.293 3.667 3.960 0.001 0.000 0.273 140 G C 0.277 175.194 174.900 0.028 0.000 1.055 140 G CA 0.138 45.269 45.100 0.052 0.000 0.851 140 G HN 0.469 nan 8.290 nan 0.000 0.500 141 K N 0.748 121.159 120.400 0.019 0.000 2.961 141 K HA 0.232 4.552 4.320 0.001 0.000 0.187 141 K C -2.454 174.149 176.600 0.005 0.000 1.110 141 K CA -1.451 54.841 56.287 0.008 0.000 0.968 141 K CB 2.030 34.531 32.500 0.003 0.000 1.287 141 K HN 0.313 nan 8.250 nan 0.000 0.578 142 P HA 0.074 nan 4.420 nan 0.000 0.272 142 P C -0.141 177.159 177.300 0.001 0.000 1.230 142 P CA 0.050 63.151 63.100 0.001 0.000 0.788 142 P CB 1.105 32.805 31.700 -0.000 0.000 0.949 143 E N -0.203 119.997 120.200 0.000 0.000 2.514 143 E HA 0.051 4.401 4.350 0.001 0.000 0.215 143 E C -0.143 176.456 176.600 -0.000 0.000 0.946 143 E CA 0.113 56.514 56.400 0.001 0.000 1.038 143 E CB 0.494 30.196 29.700 0.004 0.000 1.069 143 E HN 0.621 nan 8.360 nan 0.000 0.503 144 D N -1.582 118.817 120.400 -0.002 0.000 2.744 144 D HA 0.113 4.754 4.640 0.001 0.000 0.304 144 D C 0.699 176.995 176.300 -0.007 0.000 1.179 144 D CA -0.537 53.461 54.000 -0.004 0.000 1.024 144 D CB 0.393 41.191 40.800 -0.004 0.000 1.453 144 D HN -0.367 nan 8.370 nan 0.000 0.529 145 E N -0.418 119.776 120.200 -0.010 0.000 2.112 145 E HA -0.090 4.261 4.350 0.001 0.000 0.190 145 E C 1.463 178.054 176.600 -0.015 0.000 0.979 145 E CA 0.950 57.341 56.400 -0.014 0.000 0.814 145 E CB -0.067 29.621 29.700 -0.020 0.000 0.762 145 E HN 0.642 nan 8.360 nan 0.000 0.460 146 E N 1.715 121.907 120.200 -0.014 0.000 2.051 146 E HA -0.181 4.169 4.350 0.001 0.000 0.192 146 E C 1.760 178.352 176.600 -0.014 0.000 0.991 146 E CA 1.519 57.911 56.400 -0.014 0.000 0.799 146 E CB -0.043 29.651 29.700 -0.012 0.000 0.748 146 E HN 0.258 nan 8.360 nan 0.000 0.449 147 E N 0.169 120.362 120.200 -0.011 0.000 2.110 147 E HA -0.206 4.145 4.350 0.001 0.000 0.193 147 E C 2.020 178.614 176.600 -0.010 0.000 0.988 147 E CA 1.126 57.518 56.400 -0.012 0.000 0.804 147 E CB -0.127 29.568 29.700 -0.008 0.000 0.745 147 E HN 0.192 nan 8.360 nan 0.000 0.458 148 K N 0.894 121.289 120.400 -0.008 0.000 2.057 148 K HA -0.171 4.150 4.320 0.001 0.000 0.206 148 K C 2.265 178.860 176.600 -0.008 0.000 1.050 148 K CA 0.764 57.047 56.287 -0.006 0.000 0.935 148 K CB -0.081 32.416 32.500 -0.004 0.000 0.715 148 K HN 0.035 nan 8.250 nan 0.000 0.439 149 L N 1.715 122.933 121.223 -0.010 0.000 2.012 149 L HA -0.167 4.173 4.340 0.001 0.000 0.210 149 L C 1.961 178.823 176.870 -0.014 0.000 1.073 149 L CA 1.619 56.454 54.840 -0.009 0.000 0.748 149 L CB -0.401 41.652 42.059 -0.010 0.000 0.891 149 L HN 0.230 nan 8.230 nan 0.000 0.431 150 L N -1.375 119.837 121.223 -0.019 0.000 2.056 150 L HA -0.167 4.173 4.340 0.001 0.000 0.207 150 L C 2.685 179.539 176.870 -0.026 0.000 1.078 150 L CA 1.430 56.254 54.840 -0.026 0.000 0.749 150 L CB -0.813 41.227 42.059 -0.031 0.000 0.901 150 L HN 0.356 nan 8.230 nan 0.000 0.433 151 S N -0.270 115.419 115.700 -0.018 0.000 2.383 151 S HA -0.189 4.281 4.470 0.001 0.000 0.227 151 S C 1.815 176.401 174.600 -0.023 0.000 1.026 151 S CA 1.252 59.445 58.200 -0.012 0.000 0.981 151 S CB -0.078 63.123 63.200 0.000 0.000 0.818 151 S HN 0.407 nan 8.310 nan 0.000 0.472 152 E N 0.407 120.590 120.200 -0.027 0.000 2.118 152 E HA -0.115 4.235 4.350 0.001 0.000 0.195 152 E C 1.932 178.500 176.600 -0.054 0.000 0.992 152 E CA 1.331 57.704 56.400 -0.046 0.000 0.804 152 E CB -0.240 29.439 29.700 -0.035 0.000 0.741 152 E HN 0.575 nan 8.360 nan 0.000 0.458 153 I N 0.597 121.145 120.570 -0.037 0.000 2.335 153 I HA -0.284 3.887 4.170 0.001 0.000 0.251 153 I C 2.117 178.200 176.117 -0.057 0.000 1.129 153 I CA 1.150 62.429 61.300 -0.035 0.000 1.402 153 I CB -0.116 37.861 38.000 -0.038 0.000 1.069 153 I HN 0.132 nan 8.210 nan 0.000 0.424 154 I N -0.393 120.134 120.570 -0.072 0.000 2.556 154 I HA -0.127 4.043 4.170 0.001 0.000 0.251 154 I C 2.197 178.236 176.117 -0.130 0.000 1.105 154 I CA 1.402 62.635 61.300 -0.112 0.000 1.436 154 I CB -0.145 37.779 38.000 -0.127 0.000 1.139 154 I HN 0.235 nan 8.210 nan 0.000 0.438 155 T N -1.998 112.504 114.554 -0.086 0.000 3.044 155 T HA 0.309 4.659 4.350 0.001 0.000 0.260 155 T C 0.995 175.670 174.700 -0.043 0.000 1.019 155 T CA -0.054 62.018 62.100 -0.047 0.000 0.921 155 T CB -0.227 68.655 68.868 0.023 0.000 1.053 155 T HN 0.191 nan 8.240 nan 0.000 0.533 156 G N 0.965 109.708 108.800 -0.095 0.000 2.611 156 G HA2 0.294 4.254 3.960 0.001 0.000 0.273 156 G HA3 0.294 4.254 3.960 0.001 0.000 0.273 156 G C 0.758 175.531 174.900 -0.211 0.000 1.305 156 G CA -0.440 44.557 45.100 -0.172 0.000 1.010 156 G HN 0.116 nan 8.290 nan 0.000 0.509 157 E N -0.313 119.681 120.200 -0.343 0.000 2.077 157 E HA -0.118 4.233 4.350 0.001 0.000 0.193 157 E C 1.568 178.116 176.600 -0.087 0.000 0.989 157 E CA 1.171 57.454 56.400 -0.195 0.000 0.800 157 E CB -0.225 29.372 29.700 -0.171 0.000 0.746 157 E HN 0.549 nan 8.360 nan 0.000 0.452 158 F N -0.349 119.551 119.950 -0.083 0.000 2.925 158 F HA 0.555 5.083 4.527 0.001 0.000 0.302 158 F C 0.873 176.525 175.800 -0.248 0.000 1.189 158 F CA -1.058 56.699 58.000 -0.405 0.000 1.346 158 F CB -0.496 37.949 39.000 -0.924 0.000 0.954 158 F HN -0.274 nan 8.300 nan 0.000 0.506 159 G N 0.704 109.450 108.800 -0.091 0.000 2.690 159 G HA2 0.203 4.163 3.960 0.001 0.000 0.239 159 G HA3 0.203 4.163 3.960 0.001 0.000 0.239 159 G C 0.940 175.820 174.900 -0.034 0.000 1.233 159 G CA 0.130 45.195 45.100 -0.058 0.000 0.847 159 G HN 0.479 nan 8.290 nan 0.000 0.588 160 S N -0.108 115.566 115.700 -0.044 0.000 2.399 160 S HA -0.198 4.272 4.470 0.001 0.000 0.231 160 S C 1.708 176.301 174.600 -0.012 0.000 1.022 160 S CA 1.715 59.898 58.200 -0.029 0.000 0.983 160 S CB -0.249 62.911 63.200 -0.065 0.000 0.803 160 S HN 0.657 nan 8.310 nan 0.000 0.480 161 D N 1.722 122.087 120.400 -0.057 0.000 2.087 161 D HA -0.112 4.528 4.640 0.001 0.000 0.192 161 D C 2.299 178.560 176.300 -0.065 0.000 0.993 161 D CA 1.435 55.444 54.000 0.014 0.000 0.828 161 D CB -0.258 40.505 40.800 -0.061 0.000 0.968 161 D HN 0.397 nan 8.370 nan 0.000 0.448 162 R N -0.687 119.655 120.500 -0.264 0.000 2.081 162 R HA -0.053 4.288 4.340 0.001 0.000 0.235 162 R C 2.627 178.777 176.300 -0.249 0.000 1.131 162 R CA 1.171 56.875 56.100 -0.659 0.000 0.960 162 R CB -0.261 29.954 30.300 -0.142 0.000 0.856 162 R HN 0.337 nan 8.270 nan 0.000 0.436 163 M N 0.042 119.683 119.600 0.067 0.000 2.108 163 M HA -0.217 4.264 4.480 0.001 0.000 0.261 163 M C 1.696 178.227 176.300 0.385 0.000 1.066 163 M CA 1.773 57.270 55.300 0.328 0.000 1.107 163 M CB -0.331 32.423 32.600 0.256 0.000 1.356 163 M HN 0.126 nan 8.290 nan 0.000 0.406 164 D N -0.394 120.167 120.400 0.268 0.000 2.103 164 D HA -0.178 4.462 4.640 0.001 0.000 0.199 164 D C 1.861 178.376 176.300 0.359 0.000 0.978 164 D CA 1.364 55.589 54.000 0.375 0.000 0.829 164 D CB -0.121 40.923 40.800 0.405 0.000 0.981 164 D HN 0.460 nan 8.370 nan 0.000 0.464 165 Y N 0.393 120.895 120.300 0.336 0.000 2.293 165 Y HA 0.062 4.612 4.550 0.000 0.000 0.291 165 Y C 1.832 177.826 175.900 0.157 0.000 1.137 165 Y CA 0.629 58.787 58.100 0.096 0.000 1.202 165 Y CB -1.070 37.259 38.460 -0.218 0.000 0.990 165 Y HN 0.016 nan 8.280 nan 0.000 0.537 166 L N 0.390 121.803 121.223 0.317 0.000 2.017 166 L HA -0.182 4.159 4.340 0.001 0.000 0.208 166 L C 2.991 179.981 176.870 0.200 0.000 1.073 166 L CA 2.058 57.138 54.840 0.400 0.000 0.745 166 L CB -0.561 41.789 42.059 0.485 0.000 0.894 166 L HN 0.197 nan 8.230 nan 0.000 0.432 167 R N 0.241 120.883 120.500 0.238 0.000 2.081 167 R HA -0.193 4.147 4.340 0.001 0.000 0.235 167 R C 2.506 178.751 176.300 -0.091 0.000 1.131 167 R CA 1.558 57.654 56.100 -0.007 0.000 0.960 167 R CB -0.140 30.160 30.300 0.000 0.000 0.856 167 R HN 0.187 nan 8.270 nan 0.000 0.436 168 R N 0.133 120.648 120.500 0.024 0.000 2.075 168 R HA -0.114 4.226 4.340 0.001 0.000 0.232 168 R C 1.393 177.657 176.300 -0.061 0.000 1.126 168 R CA 1.963 58.081 56.100 0.029 0.000 0.963 168 R CB -0.105 30.254 30.300 0.099 0.000 0.858 168 R HN 0.255 nan 8.270 nan 0.000 0.435 169 D N 0.416 120.800 120.400 -0.026 0.000 2.123 169 D HA -0.153 4.487 4.640 0.001 0.000 0.196 169 D C 1.700 177.876 176.300 -0.207 0.000 0.992 169 D CA 1.598 55.575 54.000 -0.039 0.000 0.833 169 D CB -0.279 40.601 40.800 0.134 0.000 0.954 169 D HN 0.391 nan 8.370 nan 0.000 0.455 170 A N -0.060 122.538 122.820 -0.370 0.000 1.898 170 A HA -0.201 4.120 4.320 0.001 0.000 0.216 170 A C 2.204 179.569 177.584 -0.365 0.000 1.181 170 A CA 1.174 52.854 52.037 -0.595 0.000 0.620 170 A CB -1.040 17.119 19.000 -1.403 0.000 0.819 170 A HN 0.322 nan 8.150 nan 0.000 0.442 171 Y N -0.947 119.121 120.300 -0.388 0.000 2.181 171 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 171 Y C 1.873 177.542 175.900 -0.386 0.000 1.146 171 Y CA 2.117 59.996 58.100 -0.368 0.000 1.164 171 Y CB -0.254 37.983 38.460 -0.370 0.000 0.982 171 Y HN 0.282 nan 8.280 nan 0.000 0.515 172 F N -1.838 117.969 119.950 -0.238 0.000 2.317 172 F HA -0.060 4.468 4.527 0.001 0.000 0.293 172 F C 2.492 178.191 175.800 -0.169 0.000 1.085 172 F CA 0.874 58.734 58.000 -0.234 0.000 1.390 172 F CB -0.904 37.894 39.000 -0.338 0.000 1.077 172 F HN 0.048 nan 8.300 nan 0.000 0.517 173 C N -0.276 119.011 119.300 -0.023 0.000 2.435 173 C HA 0.235 4.696 4.460 0.001 0.000 0.279 173 C C 1.853 176.827 174.990 -0.027 0.000 1.321 173 C CA 1.060 60.044 59.018 -0.056 0.000 1.752 173 C CB -1.359 26.137 27.740 -0.407 0.000 1.959 173 C HN 0.751 nan 8.230 nan 0.000 0.500 174 G N 0.091 108.796 108.800 -0.159 0.000 2.356 174 G HA2 -0.142 3.818 3.960 0.001 0.000 0.233 174 G HA3 -0.142 3.818 3.960 0.001 0.000 0.233 174 G C -0.303 174.488 174.900 -0.181 0.000 1.105 174 G CA 0.025 45.019 45.100 -0.177 0.000 0.861 174 G HN 0.372 nan 8.290 nan 0.000 0.493 175 V N 1.729 121.499 119.914 -0.240 0.000 2.288 175 V HA 0.444 4.564 4.120 0.001 0.000 0.266 175 V C 1.391 177.356 176.094 -0.214 0.000 1.048 175 V CA 0.467 62.637 62.300 -0.216 0.000 0.842 175 V CB 1.096 32.813 31.823 -0.177 0.000 1.064 175 V HN 0.901 nan 8.190 nan 0.000 0.472 176 S N 2.391 117.850 115.700 -0.402 0.000 2.671 176 S HA 0.111 4.582 4.470 0.001 0.000 0.220 176 S C 0.927 175.329 174.600 -0.330 0.000 0.951 176 S CA -0.014 57.979 58.200 -0.344 0.000 0.932 176 S CB -0.384 62.559 63.200 -0.428 0.000 0.777 176 S HN 0.702 nan 8.310 nan 0.000 0.508 177 Y N 1.978 122.221 120.300 -0.095 0.000 2.353 177 Y HA 0.371 4.921 4.550 0.001 0.000 0.294 177 Y C 2.044 177.722 175.900 -0.369 0.000 1.135 177 Y CA -0.212 57.630 58.100 -0.430 0.000 1.176 177 Y CB -0.738 37.138 38.460 -0.972 0.000 1.124 177 Y HN 0.413 nan 8.280 nan 0.000 0.537 178 G N 0.115 108.964 108.800 0.082 0.000 2.634 178 G HA2 0.173 4.133 3.960 0.001 0.000 0.255 178 G HA3 0.173 4.133 3.960 0.001 0.000 0.255 178 G C -1.402 173.357 174.900 -0.235 0.000 1.205 178 G CA -0.290 44.650 45.100 -0.268 0.000 0.884 178 G HN 0.096 nan 8.290 nan 0.000 0.549 179 F N 0.779 120.467 119.950 -0.436 0.000 2.404 179 F HA 0.583 5.111 4.527 0.000 0.000 0.354 179 F C -0.344 175.224 175.800 -0.386 0.000 1.122 179 F CA -1.887 55.980 58.000 -0.222 0.000 1.080 179 F CB 1.076 40.039 39.000 -0.063 0.000 1.131 179 F HN 0.260 nan 8.300 nan 0.000 0.471 180 F N 3.062 122.637 119.950 -0.626 0.000 2.708 180 F HA 0.196 4.724 4.527 0.001 0.000 0.300 180 F C 0.214 175.250 175.800 -1.274 0.000 1.118 180 F CA -0.527 57.011 58.000 -0.771 0.000 1.307 180 F CB 0.055 38.835 39.000 -0.367 0.000 0.986 180 F HN 0.304 nan 8.300 nan 0.000 0.522 181 D N 0.223 119.854 120.400 -1.282 0.000 2.412 181 D HA 0.098 4.738 4.640 0.001 0.000 0.224 181 D C -0.160 175.877 176.300 -0.438 0.000 1.093 181 D CA -0.361 53.164 54.000 -0.792 0.000 0.850 181 D CB 0.428 40.858 40.800 -0.616 0.000 1.046 181 D HN 0.329 nan 8.370 nan 0.000 0.507 182 Y N 1.968 122.270 120.300 0.004 0.000 2.583 182 Y HA 0.098 4.649 4.550 0.001 0.000 0.294 182 Y C 1.902 177.816 175.900 0.024 0.000 1.170 182 Y CA -0.730 57.393 58.100 0.039 0.000 1.265 182 Y CB 0.416 38.915 38.460 0.065 0.000 1.119 182 Y HN 0.382 nan 8.280 nan 0.000 0.522 183 D N 1.424 121.902 120.400 0.129 0.000 2.104 183 D HA -0.216 4.424 4.640 0.001 0.000 0.194 183 D C 2.268 178.614 176.300 0.077 0.000 0.994 183 D CA 1.231 55.287 54.000 0.093 0.000 0.830 183 D CB 0.308 41.164 40.800 0.094 0.000 0.959 183 D HN 0.260 nan 8.370 nan 0.000 0.452 184 R N 0.649 121.214 120.500 0.107 0.000 2.083 184 R HA -0.144 4.196 4.340 0.001 0.000 0.237 184 R C 2.429 178.749 176.300 0.033 0.000 1.137 184 R CA 1.058 57.207 56.100 0.081 0.000 0.951 184 R CB -1.208 29.165 30.300 0.120 0.000 0.851 184 R HN 0.251 nan 8.270 nan 0.000 0.434 185 L N 0.387 121.636 121.223 0.043 0.000 1.989 185 L HA -0.067 4.273 4.340 0.001 0.000 0.211 185 L C 2.168 178.951 176.870 -0.146 0.000 1.071 185 L CA 1.808 56.596 54.840 -0.087 0.000 0.749 185 L CB -0.641 41.332 42.059 -0.144 0.000 0.890 185 L HN 0.341 nan 8.230 nan 0.000 0.431 186 I N -0.448 120.073 120.570 -0.081 0.000 2.194 186 I HA -0.377 3.794 4.170 0.001 0.000 0.246 186 I C 2.585 178.658 176.117 -0.073 0.000 1.093 186 I CA 1.736 62.984 61.300 -0.085 0.000 1.355 186 I CB -0.552 37.423 38.000 -0.042 0.000 1.046 186 I HN 0.529 nan 8.210 nan 0.000 0.413 187 S N -0.303 115.371 115.700 -0.043 0.000 2.447 187 S HA -0.153 4.317 4.470 0.001 0.000 0.233 187 S C 1.820 176.393 174.600 -0.045 0.000 1.006 187 S CA 1.388 59.567 58.200 -0.034 0.000 0.957 187 S CB -0.914 62.279 63.200 -0.011 0.000 0.773 187 S HN 0.603 nan 8.310 nan 0.000 0.507 188 T N -0.347 114.166 114.554 -0.069 0.000 3.144 188 T HA 0.419 4.769 4.350 0.001 0.000 0.249 188 T C 0.450 175.091 174.700 -0.098 0.000 1.089 188 T CA -0.510 61.544 62.100 -0.076 0.000 0.989 188 T CB -0.531 68.287 68.868 -0.082 0.000 0.992 188 T HN 0.322 nan 8.240 nan 0.000 0.540 189 L N 1.841 122.999 121.223 -0.108 0.000 2.417 189 L HA 0.558 4.898 4.340 0.001 0.000 0.268 189 L C 0.571 177.425 176.870 -0.028 0.000 1.158 189 L CA -0.775 54.008 54.840 -0.094 0.000 0.819 189 L CB 0.549 42.555 42.059 -0.088 0.000 1.112 189 L HN 0.095 nan 8.230 nan 0.000 0.458 190 R N 1.359 121.867 120.500 0.014 0.000 2.771 190 R HA 0.534 4.874 4.340 0.001 0.000 0.274 190 R C -1.345 175.002 176.300 0.079 0.000 0.987 190 R CA -0.879 55.246 56.100 0.042 0.000 0.908 190 R CB 2.065 32.393 30.300 0.047 0.000 1.213 190 R HN 0.252 nan 8.270 nan 0.000 0.468 191 V N 2.530 122.490 119.914 0.077 0.000 2.383 191 V HA 0.350 4.470 4.120 0.001 0.000 0.275 191 V C -0.864 175.311 176.094 0.136 0.000 1.036 191 V CA -0.513 61.836 62.300 0.083 0.000 0.889 191 V CB 0.632 32.476 31.823 0.035 0.000 0.985 191 V HN 0.639 nan 8.190 nan 0.000 0.459 192 Y N 2.428 122.720 120.300 -0.014 0.000 2.433 192 Y HA 0.405 4.956 4.550 0.001 0.000 0.337 192 Y C 0.553 176.419 175.900 -0.058 0.000 1.026 192 Y CA -0.781 57.299 58.100 -0.033 0.000 1.037 192 Y CB 1.644 40.084 38.460 -0.033 0.000 1.245 192 Y HN 0.840 nan 8.280 nan 0.000 0.443 193 E N 4.717 124.649 120.200 -0.446 0.000 2.360 193 E HA -0.478 3.872 4.350 0.001 0.000 0.238 193 E C 0.199 176.723 176.600 -0.127 0.000 1.186 193 E CA 1.008 57.237 56.400 -0.285 0.000 0.719 193 E CB -0.859 28.721 29.700 -0.200 0.000 1.236 193 E HN 0.829 nan 8.360 nan 0.000 0.386 194 N N -0.601 118.039 118.700 -0.099 0.000 2.708 194 N HA -0.220 4.520 4.740 0.001 0.000 0.251 194 N C -0.787 174.714 175.510 -0.014 0.000 1.123 194 N CA 1.713 54.734 53.050 -0.049 0.000 0.739 194 N CB -0.207 38.249 38.487 -0.051 0.000 1.113 194 N HN 0.322 nan 8.380 nan 0.000 0.561 195 K N 0.019 120.426 120.400 0.011 0.000 2.208 195 K HA 0.504 4.824 4.320 0.001 0.000 0.247 195 K C -0.129 176.525 176.600 0.089 0.000 0.953 195 K CA -0.741 55.575 56.287 0.048 0.000 0.837 195 K CB 2.250 34.783 32.500 0.056 0.000 1.131 195 K HN -0.145 nan 8.250 nan 0.000 0.431 196 V N 3.369 123.345 119.914 0.103 0.000 2.439 196 V HA 0.132 4.252 4.120 0.001 0.000 0.271 196 V C 0.169 176.418 176.094 0.257 0.000 1.040 196 V CA -0.313 62.083 62.300 0.160 0.000 1.002 196 V CB 0.402 32.324 31.823 0.166 0.000 1.000 196 V HN 0.581 nan 8.190 nan 0.000 0.477 197 V N 3.828 123.883 119.914 0.235 0.000 3.155 197 V HA 0.789 4.910 4.120 0.001 0.000 0.313 197 V C -0.486 175.690 176.094 0.137 0.000 1.162 197 V CA -0.866 61.588 62.300 0.257 0.000 1.048 197 V CB 2.318 34.254 31.823 0.188 0.000 1.092 197 V HN 0.369 nan 8.190 nan 0.000 0.447 198 V N 1.492 121.450 119.914 0.074 0.000 2.398 198 V HA 0.396 4.516 4.120 0.001 0.000 0.286 198 V C -0.102 175.965 176.094 -0.044 0.000 1.026 198 V CA -0.192 62.065 62.300 -0.072 0.000 0.868 198 V CB 1.024 32.754 31.823 -0.154 0.000 0.982 198 V HN 1.091 nan 8.190 nan 0.000 0.443 199 D N 2.576 122.941 120.400 -0.058 0.000 2.423 199 D HA -0.011 4.630 4.640 0.001 0.000 0.238 199 D C 1.227 177.495 176.300 -0.053 0.000 1.142 199 D CA 0.369 54.337 54.000 -0.053 0.000 0.884 199 D CB 0.902 41.674 40.800 -0.047 0.000 1.199 199 D HN 0.733 nan 8.370 nan 0.000 0.438 200 E N 0.637 120.807 120.200 -0.050 0.000 2.204 200 E HA -0.195 4.155 4.350 0.001 0.000 0.195 200 E C 1.501 178.077 176.600 -0.039 0.000 0.990 200 E CA 1.012 57.386 56.400 -0.044 0.000 0.821 200 E CB 0.062 29.737 29.700 -0.042 0.000 0.750 200 E HN 0.550 nan 8.360 nan 0.000 0.477 201 S N -1.120 114.558 115.700 -0.037 0.000 2.500 201 S HA -0.047 4.424 4.470 0.001 0.000 0.239 201 S C 1.614 176.195 174.600 -0.032 0.000 0.989 201 S CA 0.708 58.890 58.200 -0.030 0.000 0.951 201 S CB 0.296 63.481 63.200 -0.025 0.000 0.759 201 S HN 0.253 nan 8.310 nan 0.000 0.523 202 G N 0.319 109.091 108.800 -0.046 0.000 3.393 202 G HA2 0.361 4.322 3.960 0.001 0.000 0.255 202 G HA3 0.361 4.322 3.960 0.001 0.000 0.255 202 G C 0.793 175.660 174.900 -0.055 0.000 1.097 202 G CA -0.212 44.855 45.100 -0.057 0.000 0.780 202 G HN 0.358 nan 8.290 nan 0.000 0.540 203 L N 0.802 122.000 121.223 -0.042 0.000 2.042 203 L HA 0.003 4.343 4.340 0.001 0.000 0.210 203 L C 2.724 179.581 176.870 -0.021 0.000 1.076 203 L CA 1.571 56.389 54.840 -0.037 0.000 0.749 203 L CB -0.161 41.876 42.059 -0.036 0.000 0.893 203 L HN 0.077 nan 8.230 nan 0.000 0.432 204 R N -0.419 120.075 120.500 -0.009 0.000 2.073 204 R HA -0.045 4.296 4.340 0.001 0.000 0.234 204 R C 2.176 178.501 176.300 0.042 0.000 1.134 204 R CA 1.381 57.487 56.100 0.010 0.000 0.952 204 R CB -1.339 28.966 30.300 0.008 0.000 0.850 204 R HN 0.470 nan 8.270 nan 0.000 0.433 205 A N 1.507 124.352 122.820 0.042 0.000 1.940 205 A HA -0.157 4.163 4.320 0.001 0.000 0.219 205 A C 2.218 179.852 177.584 0.083 0.000 1.176 205 A CA 1.231 53.319 52.037 0.085 0.000 0.631 205 A CB -0.484 18.546 19.000 0.050 0.000 0.814 205 A HN 0.227 nan 8.150 nan 0.000 0.446 206 L N 0.027 121.257 121.223 0.012 0.000 2.027 206 L HA -0.113 4.227 4.340 0.001 0.000 0.206 206 L C 2.143 179.087 176.870 0.123 0.000 1.074 206 L CA 2.390 57.252 54.840 0.036 0.000 0.745 206 L CB -0.764 41.280 42.059 -0.026 0.000 0.898 206 L HN 0.516 nan 8.230 nan 0.000 0.433 207 E N -0.378 119.857 120.200 0.058 0.000 2.070 207 E HA -0.320 4.030 4.350 0.001 0.000 0.197 207 E C 1.982 178.634 176.600 0.086 0.000 1.004 207 E CA 1.655 58.079 56.400 0.041 0.000 0.805 207 E CB -0.340 29.364 29.700 0.007 0.000 0.744 207 E HN 0.613 nan 8.360 nan 0.000 0.451 208 N N 0.298 119.075 118.700 0.129 0.000 2.120 208 N HA -0.206 4.535 4.740 0.001 0.000 0.188 208 N C 1.618 177.248 175.510 0.200 0.000 1.024 208 N CA 1.099 54.254 53.050 0.174 0.000 0.852 208 N CB -0.275 38.360 38.487 0.246 0.000 1.003 208 N HN 0.117 nan 8.380 nan 0.000 0.424 209 F N 0.911 120.909 119.950 0.080 0.000 2.095 209 F HA -0.063 4.464 4.527 0.000 0.000 0.298 209 F C 1.804 177.635 175.800 0.052 0.000 1.104 209 F CA 1.373 59.377 58.000 0.006 0.000 1.232 209 F CB -0.385 38.517 39.000 -0.163 0.000 0.987 209 F HN 0.080 nan 8.300 nan 0.000 0.475 210 L N -0.248 120.982 121.223 0.013 0.000 2.093 210 L HA -0.235 4.106 4.340 0.001 0.000 0.208 210 L C 2.430 179.276 176.870 -0.040 0.000 1.085 210 L CA 0.551 55.365 54.840 -0.044 0.000 0.755 210 L CB -0.732 41.376 42.059 0.082 0.000 0.904 210 L HN 0.177 nan 8.230 nan 0.000 0.435 211 I N -0.025 120.538 120.570 -0.011 0.000 2.252 211 I HA -0.232 3.938 4.170 0.001 0.000 0.245 211 I C 2.900 179.081 176.117 0.107 0.000 1.102 211 I CA 1.815 63.110 61.300 -0.008 0.000 1.385 211 I CB -1.306 36.710 38.000 0.027 0.000 1.064 211 I HN 0.365 nan 8.210 nan 0.000 0.414 212 S N 1.215 116.951 115.700 0.061 0.000 2.368 212 S HA -0.257 4.213 4.470 0.001 0.000 0.225 212 S C 2.254 176.970 174.600 0.193 0.000 1.030 212 S CA 1.290 59.485 58.200 -0.008 0.000 0.999 212 S CB -0.562 62.367 63.200 -0.452 0.000 0.844 212 S HN 0.425 nan 8.310 nan 0.000 0.459 213 R N -0.442 120.075 120.500 0.028 0.000 2.081 213 R HA -0.138 4.202 4.340 0.001 0.000 0.235 213 R C 2.333 178.798 176.300 0.275 0.000 1.131 213 R CA 1.588 57.768 56.100 0.133 0.000 0.960 213 R CB -0.686 29.563 30.300 -0.085 0.000 0.856 213 R HN 0.628 nan 8.270 nan 0.000 0.436 214 Y N 0.426 120.746 120.300 0.034 0.000 2.114 214 Y HA -0.270 4.280 4.550 0.001 0.000 0.282 214 Y C 1.674 177.578 175.900 0.007 0.000 1.165 214 Y CA 2.071 60.153 58.100 -0.030 0.000 1.148 214 Y CB -0.612 37.709 38.460 -0.233 0.000 0.972 214 Y HN 0.038 nan 8.280 nan 0.000 0.504 215 F N -0.628 119.420 119.950 0.164 0.000 2.126 215 F HA -0.333 4.194 4.527 0.001 0.000 0.299 215 F C 2.378 178.141 175.800 -0.062 0.000 1.096 215 F CA 1.145 59.179 58.000 0.056 0.000 1.255 215 F CB -0.359 38.802 39.000 0.268 0.000 0.997 215 F HN 0.128 nan 8.300 nan 0.000 0.479 216 M N -1.125 118.561 119.600 0.143 0.000 2.159 216 M HA -0.233 4.247 4.480 0.001 0.000 0.263 216 M C 2.055 177.903 176.300 -0.753 0.000 1.063 216 M CA 1.703 56.798 55.300 -0.342 0.000 1.110 216 M CB -1.449 30.937 32.600 -0.355 0.000 1.374 216 M HN 0.192 nan 8.290 nan 0.000 0.411 217 Y N 0.446 120.494 120.300 -0.420 0.000 2.145 217 Y HA -0.189 4.361 4.550 0.001 0.000 0.286 217 Y C 2.591 178.236 175.900 -0.425 0.000 1.145 217 Y CA 1.960 59.742 58.100 -0.530 0.000 1.148 217 Y CB -0.870 37.290 38.460 -0.501 0.000 0.981 217 Y HN 0.182 nan 8.280 nan 0.000 0.507 218 V N -1.786 117.992 119.914 -0.228 0.000 2.453 218 V HA -0.224 3.897 4.120 0.001 0.000 0.247 218 V C 1.917 178.010 176.094 -0.001 0.000 1.048 218 V CA 1.963 64.185 62.300 -0.129 0.000 1.049 218 V CB -0.822 30.794 31.823 -0.345 0.000 0.672 218 V HN 0.330 nan 8.190 nan 0.000 0.457 219 Q N 0.071 119.866 119.800 -0.009 0.000 2.163 219 Q HA 0.052 4.393 4.340 0.001 0.000 0.198 219 Q C 1.781 177.873 176.000 0.153 0.000 0.954 219 Q CA 2.288 58.173 55.803 0.136 0.000 0.851 219 Q CB 0.294 29.150 28.738 0.197 0.000 0.928 219 Q HN 0.554 nan 8.270 nan 0.000 0.459 220 V N -1.296 118.501 119.914 -0.195 0.000 3.001 220 V HA 0.008 4.129 4.120 0.001 0.000 0.228 220 V C 1.532 177.557 176.094 -0.114 0.000 1.204 220 V CA 0.650 62.743 62.300 -0.345 0.000 1.247 220 V CB -0.686 30.631 31.823 -0.843 0.000 1.093 220 V HN 0.305 nan 8.190 nan 0.000 0.504 221 Y N -0.573 119.574 120.300 -0.255 0.000 2.293 221 Y HA -0.028 4.523 4.550 0.001 0.000 0.291 221 Y C 1.982 177.954 175.900 0.120 0.000 1.137 221 Y CA 1.288 59.235 58.100 -0.254 0.000 1.202 221 Y CB -0.160 37.854 38.460 -0.743 0.000 0.990 221 Y HN 0.186 nan 8.280 nan 0.000 0.537 222 F N -1.295 118.767 119.950 0.187 0.000 2.647 222 F HA 0.087 4.615 4.527 0.001 0.000 0.300 222 F C 0.991 176.882 175.800 0.151 0.000 1.106 222 F CA -0.633 57.465 58.000 0.163 0.000 1.313 222 F CB 0.065 39.145 39.000 0.134 0.000 1.007 222 F HN 0.102 nan 8.300 nan 0.000 0.536 223 H N 3.571 122.803 119.070 0.271 0.000 3.001 223 H HA -0.028 4.529 4.556 0.001 0.000 0.334 223 H C 1.202 176.636 175.328 0.176 0.000 1.034 223 H CA 0.531 56.709 56.048 0.217 0.000 1.420 223 H CB 1.120 31.051 29.762 0.282 0.000 1.405 223 H HN 0.376 nan 8.280 nan 0.000 0.593 224 K N 3.278 123.683 120.400 0.010 0.000 2.097 224 K HA -0.081 4.239 4.320 0.001 0.000 0.206 224 K C 1.496 178.250 176.600 0.257 0.000 1.049 224 K CA 1.536 57.925 56.287 0.170 0.000 0.933 224 K CB -0.135 32.408 32.500 0.073 0.000 0.717 224 K HN 0.276 nan 8.250 nan 0.000 0.442 225 V N 1.719 121.813 119.914 0.300 0.000 2.407 225 V HA -0.165 3.955 4.120 0.001 0.000 0.245 225 V C 2.511 178.577 176.094 -0.046 0.000 1.041 225 V CA 1.030 63.348 62.300 0.031 0.000 1.040 225 V CB -0.116 31.683 31.823 -0.040 0.000 0.671 225 V HN 0.121 nan 8.190 nan 0.000 0.455 226 V N 0.184 120.177 119.914 0.131 0.000 2.324 226 V HA -0.268 3.853 4.120 0.001 0.000 0.250 226 V C 2.784 178.884 176.094 0.009 0.000 1.060 226 V CA 1.977 64.315 62.300 0.062 0.000 1.042 226 V CB -0.779 31.158 31.823 0.190 0.000 0.650 226 V HN 0.448 nan 8.190 nan 0.000 0.450 227 R N -0.708 119.822 120.500 0.050 0.000 2.075 227 R HA -0.052 4.288 4.340 0.001 0.000 0.232 227 R C 2.144 178.283 176.300 -0.268 0.000 1.126 227 R CA 1.496 57.575 56.100 -0.036 0.000 0.963 227 R CB -0.978 29.365 30.300 0.073 0.000 0.858 227 R HN 0.494 nan 8.270 nan 0.000 0.435 228 I N 1.262 121.553 120.570 -0.465 0.000 2.315 228 I HA -0.186 3.985 4.170 0.001 0.000 0.248 228 I C 2.076 177.817 176.117 -0.626 0.000 1.117 228 I CA 1.127 61.926 61.300 -0.835 0.000 1.404 228 I CB -0.234 37.045 38.000 -1.202 0.000 1.071 228 I HN 0.029 nan 8.210 nan 0.000 0.419 229 L N -0.573 120.412 121.223 -0.397 0.000 2.042 229 L HA -0.249 4.091 4.340 0.001 0.000 0.210 229 L C 2.673 179.369 176.870 -0.289 0.000 1.076 229 L CA 1.801 56.465 54.840 -0.294 0.000 0.749 229 L CB -0.948 40.945 42.059 -0.276 0.000 0.893 229 L HN 0.286 nan 8.230 nan 0.000 0.432 230 S N -0.004 115.550 115.700 -0.245 0.000 2.383 230 S HA -0.125 4.345 4.470 0.001 0.000 0.227 230 S C 1.979 176.442 174.600 -0.229 0.000 1.026 230 S CA 0.952 59.040 58.200 -0.187 0.000 0.981 230 S CB -0.216 62.928 63.200 -0.093 0.000 0.818 230 S HN 0.275 nan 8.310 nan 0.000 0.472 231 I N 1.249 121.624 120.570 -0.326 0.000 2.127 231 I HA -0.226 3.945 4.170 0.001 0.000 0.241 231 I C 2.472 178.388 176.117 -0.334 0.000 1.075 231 I CA 1.607 62.694 61.300 -0.355 0.000 1.334 231 I CB -0.567 37.148 38.000 -0.476 0.000 1.040 231 I HN 0.391 nan 8.210 nan 0.000 0.405 232 H N 0.157 119.047 119.070 -0.301 0.000 2.319 232 H HA -0.182 4.375 4.556 0.001 0.000 0.299 232 H C 2.156 177.358 175.328 -0.211 0.000 1.092 232 H CA 1.624 57.501 56.048 -0.286 0.000 1.302 232 H CB -0.617 28.943 29.762 -0.338 0.000 1.373 232 H HN 0.274 nan 8.280 nan 0.000 0.497 233 L N 0.422 121.556 121.223 -0.149 0.000 2.017 233 L HA -0.132 4.209 4.340 0.001 0.000 0.208 233 L C 2.407 179.230 176.870 -0.079 0.000 1.073 233 L CA 0.998 55.719 54.840 -0.198 0.000 0.745 233 L CB -0.416 41.351 42.059 -0.485 0.000 0.894 233 L HN -0.036 nan 8.230 nan 0.000 0.432 234 V N -0.267 119.595 119.914 -0.087 0.000 2.427 234 V HA -0.257 3.864 4.120 0.001 0.000 0.248 234 V C 2.442 178.523 176.094 -0.022 0.000 1.051 234 V CA 1.944 64.219 62.300 -0.042 0.000 1.048 234 V CB -0.583 31.221 31.823 -0.032 0.000 0.666 234 V HN 0.504 nan 8.190 nan 0.000 0.456 235 E N -0.451 119.742 120.200 -0.012 0.000 2.058 235 E HA -0.262 4.088 4.350 0.001 0.000 0.194 235 E C 2.046 178.679 176.600 0.055 0.000 0.997 235 E CA 1.766 58.179 56.400 0.022 0.000 0.801 235 E CB -0.264 29.453 29.700 0.027 0.000 0.746 235 E HN 0.630 nan 8.360 nan 0.000 0.450 236 F N 1.559 121.460 119.950 -0.081 0.000 2.102 236 F HA -0.183 4.344 4.527 0.001 0.000 0.298 236 F C 2.088 177.812 175.800 -0.125 0.000 1.105 236 F CA 0.963 58.888 58.000 -0.126 0.000 1.239 236 F CB -0.477 38.416 39.000 -0.178 0.000 0.991 236 F HN -0.011 nan 8.300 nan 0.000 0.474 237 L N 1.172 122.162 121.223 -0.389 0.000 2.081 237 L HA -0.220 4.121 4.340 0.001 0.000 0.212 237 L C 2.275 178.975 176.870 -0.283 0.000 1.080 237 L CA 1.913 56.498 54.840 -0.426 0.000 0.754 237 L CB -1.005 40.983 42.059 -0.118 0.000 0.893 237 L HN 0.152 nan 8.230 nan 0.000 0.433 238 K N -0.673 119.638 120.400 -0.149 0.000 2.057 238 K HA -0.185 4.135 4.320 0.001 0.000 0.207 238 K C 2.081 178.643 176.600 -0.064 0.000 1.049 238 K CA 1.717 57.968 56.287 -0.061 0.000 0.931 238 K CB -0.126 32.370 32.500 -0.007 0.000 0.714 238 K HN 0.357 nan 8.250 nan 0.000 0.440 239 K N 0.580 120.924 120.400 -0.093 0.000 2.057 239 K HA -0.150 4.170 4.320 0.001 0.000 0.207 239 K C 2.116 178.682 176.600 -0.056 0.000 1.049 239 K CA 1.006 57.290 56.287 -0.005 0.000 0.931 239 K CB -0.215 32.367 32.500 0.136 0.000 0.714 239 K HN 0.028 nan 8.250 nan 0.000 0.440 240 L N 1.569 122.584 121.223 -0.347 0.000 2.131 240 L HA -0.063 4.277 4.340 0.001 0.000 0.210 240 L C 1.579 178.399 176.870 -0.084 0.000 1.092 240 L CA 1.327 55.986 54.840 -0.301 0.000 0.759 240 L CB -0.080 41.567 42.059 -0.686 0.000 0.903 240 L HN 0.212 nan 8.230 nan 0.000 0.435 241 I N -4.371 116.158 120.570 -0.069 0.000 3.517 241 I HA 0.270 4.440 4.170 0.001 0.000 0.346 241 I C 1.240 177.373 176.117 0.026 0.000 1.510 241 I CA -0.209 61.101 61.300 0.017 0.000 1.090 241 I CB 0.127 38.195 38.000 0.114 0.000 1.506 241 I HN -0.110 nan 8.210 nan 0.000 0.477 242 S N 1.330 117.043 115.700 0.023 0.000 2.365 242 S HA -0.129 4.342 4.470 0.001 0.000 0.221 242 S C 1.190 175.808 174.600 0.029 0.000 1.037 242 S CA 1.610 59.832 58.200 0.037 0.000 1.060 242 S CB -0.162 63.069 63.200 0.052 0.000 0.974 242 S HN 0.656 nan 8.310 nan 0.000 0.427 243 Q N 0.976 120.782 119.800 0.010 0.000 2.805 243 Q HA 0.340 4.680 4.340 0.001 0.000 0.360 243 Q C -1.143 174.816 176.000 -0.068 0.000 0.832 243 Q CA 0.032 55.828 55.803 -0.010 0.000 1.020 243 Q CB 0.715 29.454 28.738 0.001 0.000 1.444 243 Q HN 0.527 nan 8.270 nan 0.000 0.391 244 E N 0.495 120.615 120.200 -0.133 0.000 2.383 244 E HA 0.048 4.399 4.350 0.001 0.000 0.264 244 E C -0.555 175.796 176.600 -0.414 0.000 1.050 244 E CA -0.090 56.136 56.400 -0.289 0.000 0.896 244 E CB 0.803 30.243 29.700 -0.434 0.000 0.982 244 E HN 0.080 nan 8.360 nan 0.000 0.424 245 D N 2.027 122.216 120.400 -0.352 0.000 2.313 245 D HA 0.084 4.724 4.640 0.001 0.000 0.239 245 D C -0.596 175.530 176.300 -0.289 0.000 1.142 245 D CA -0.133 53.725 54.000 -0.236 0.000 0.847 245 D CB 0.234 40.974 40.800 -0.101 0.000 1.082 245 D HN 0.323 nan 8.370 nan 0.000 0.480 246 F N 1.430 121.445 119.950 0.109 0.000 2.660 246 F HA 0.039 4.566 4.527 0.001 0.000 0.302 246 F C 2.382 178.251 175.800 0.114 0.000 1.103 246 F CA -0.098 58.008 58.000 0.177 0.000 1.340 246 F CB 0.242 39.451 39.000 0.349 0.000 1.048 246 F HN 0.396 nan 8.300 nan 0.000 0.551 247 T N -3.019 111.634 114.554 0.165 0.000 2.759 247 T HA -0.225 4.125 4.350 0.001 0.000 0.269 247 T C 0.814 175.572 174.700 0.097 0.000 1.042 247 T CA 0.994 63.148 62.100 0.090 0.000 1.140 247 T CB -0.302 68.589 68.868 0.037 0.000 0.864 247 T HN 0.037 nan 8.240 nan 0.000 0.455 248 D N 0.601 121.067 120.400 0.110 0.000 2.325 248 D HA 0.212 4.852 4.640 0.001 0.000 0.251 248 D C 0.775 177.196 176.300 0.201 0.000 1.196 248 D CA -0.808 53.259 54.000 0.113 0.000 0.866 248 D CB 0.826 41.670 40.800 0.074 0.000 1.101 248 D HN 0.106 nan 8.370 nan 0.000 0.476 249 I N 4.181 124.866 120.570 0.192 0.000 2.567 249 I HA -0.201 3.969 4.170 0.001 0.000 0.257 249 I C 1.447 177.749 176.117 0.309 0.000 1.184 249 I CA 0.940 62.406 61.300 0.278 0.000 1.451 249 I CB -0.172 37.949 38.000 0.201 0.000 1.089 249 I HN 0.380 nan 8.210 nan 0.000 0.441 250 N N 0.975 119.791 118.700 0.195 0.000 2.364 250 N HA -0.140 4.601 4.740 0.001 0.000 0.183 250 N C 1.404 176.994 175.510 0.133 0.000 1.022 250 N CA 0.878 54.011 53.050 0.139 0.000 0.883 250 N CB -0.548 37.967 38.487 0.048 0.000 0.965 250 N HN 0.449 nan 8.380 nan 0.000 0.438 251 N N 0.207 119.018 118.700 0.184 0.000 2.396 251 N HA -0.071 4.669 4.740 0.001 0.000 0.180 251 N C 1.425 177.125 175.510 0.316 0.000 1.028 251 N CA 0.224 53.371 53.050 0.161 0.000 0.893 251 N CB -0.240 38.308 38.487 0.102 0.000 0.967 251 N HN 0.260 nan 8.380 nan 0.000 0.440 252 F N 1.569 121.694 119.950 0.292 0.000 2.118 252 F HA 0.094 4.622 4.527 0.001 0.000 0.293 252 F C 1.973 177.770 175.800 -0.006 0.000 1.102 252 F CA 0.753 58.789 58.000 0.060 0.000 1.247 252 F CB -0.387 38.564 39.000 -0.082 0.000 1.017 252 F HN -0.139 nan 8.300 nan 0.000 0.475 253 L N 0.353 121.587 121.223 0.019 0.000 2.187 253 L HA -0.190 4.150 4.340 0.001 0.000 0.213 253 L C 2.347 179.162 176.870 -0.091 0.000 1.100 253 L CA 1.240 56.073 54.840 -0.012 0.000 0.765 253 L CB -0.611 41.666 42.059 0.365 0.000 0.904 253 L HN 0.118 nan 8.230 nan 0.000 0.437 254 R N -0.210 120.212 120.500 -0.130 0.000 2.307 254 R HA 0.087 4.428 4.340 0.001 0.000 0.199 254 R C 0.361 176.367 176.300 -0.490 0.000 1.000 254 R CA 0.082 56.042 56.100 -0.233 0.000 1.023 254 R CB -0.040 30.110 30.300 -0.250 0.000 0.908 254 R HN 0.290 nan 8.270 nan 0.000 0.473 255 L N 3.342 124.260 121.223 -0.508 0.000 2.433 255 L HA 0.055 4.396 4.340 0.001 0.000 0.284 255 L C -0.204 176.482 176.870 -0.307 0.000 1.120 255 L CA -0.364 54.206 54.840 -0.449 0.000 0.879 255 L CB -0.143 41.669 42.059 -0.411 0.000 1.232 255 L HN 0.215 nan 8.230 nan 0.000 0.454 256 N N 0.185 118.809 118.700 -0.127 0.000 2.701 256 N HA 0.276 5.017 4.740 0.001 0.000 0.290 256 N C 0.113 175.622 175.510 -0.003 0.000 1.338 256 N CA -0.851 52.152 53.050 -0.079 0.000 0.799 256 N CB 0.678 39.137 38.487 -0.046 0.000 1.491 256 N HN 0.089 nan 8.380 nan 0.000 0.540 257 D N -0.145 120.202 120.400 -0.088 0.000 2.097 257 D HA -0.073 4.567 4.640 0.001 0.000 0.195 257 D C 1.761 178.092 176.300 0.051 0.000 0.989 257 D CA 2.174 56.087 54.000 -0.146 0.000 0.827 257 D CB -0.771 39.871 40.800 -0.265 0.000 0.966 257 D HN 0.682 nan 8.370 nan 0.000 0.456 258 A N 0.402 123.249 122.820 0.044 0.000 1.940 258 A HA -0.185 4.135 4.320 0.001 0.000 0.219 258 A C 2.133 179.783 177.584 0.111 0.000 1.176 258 A CA 1.152 53.220 52.037 0.051 0.000 0.631 258 A CB -1.057 17.941 19.000 -0.003 0.000 0.814 258 A HN 0.265 nan 8.150 nan 0.000 0.446 259 F N 0.797 120.757 119.950 0.017 0.000 2.069 259 F HA -0.201 4.326 4.527 0.000 0.000 0.298 259 F C 2.261 178.138 175.800 0.128 0.000 1.113 259 F CA 2.245 60.275 58.000 0.050 0.000 1.214 259 F CB -0.384 38.630 39.000 0.022 0.000 0.978 259 F HN 0.041 nan 8.300 nan 0.000 0.474 260 V N 1.125 121.264 119.914 0.375 0.000 2.255 260 V HA -0.348 3.773 4.120 0.001 0.000 0.247 260 V C 2.410 178.722 176.094 0.364 0.000 1.051 260 V CA 2.362 64.896 62.300 0.391 0.000 1.018 260 V CB -0.755 31.396 31.823 0.548 0.000 0.641 260 V HN 0.417 nan 8.190 nan 0.000 0.445 261 I N 1.018 121.794 120.570 0.344 0.000 2.286 261 I HA -0.253 3.917 4.170 0.001 0.000 0.248 261 I C 2.729 178.948 176.117 0.171 0.000 1.115 261 I CA 1.824 63.307 61.300 0.306 0.000 1.392 261 I CB -0.514 37.610 38.000 0.207 0.000 1.065 261 I HN 0.505 nan 8.210 nan 0.000 0.418 262 S N 0.522 116.257 115.700 0.059 0.000 2.356 262 S HA -0.203 4.268 4.470 0.001 0.000 0.223 262 S C 1.901 176.528 174.600 0.045 0.000 1.032 262 S CA 1.033 59.241 58.200 0.013 0.000 1.005 262 S CB -0.425 62.728 63.200 -0.078 0.000 0.867 262 S HN 0.376 nan 8.310 nan 0.000 0.449 263 E N 0.720 120.903 120.200 -0.029 0.000 2.267 263 E HA -0.077 4.274 4.350 0.001 0.000 0.197 263 E C 1.837 178.591 176.600 0.256 0.000 0.998 263 E CA 0.849 57.287 56.400 0.064 0.000 0.830 263 E CB -0.348 29.352 29.700 -0.001 0.000 0.751 263 E HN 0.541 nan 8.360 nan 0.000 0.491 264 L N -0.907 120.431 121.223 0.191 0.000 2.189 264 L HA 0.071 4.412 4.340 0.001 0.000 0.199 264 L C 2.058 179.014 176.870 0.143 0.000 1.074 264 L CA 0.890 55.766 54.840 0.060 0.000 0.783 264 L CB -0.567 41.416 42.059 -0.126 0.000 0.955 264 L HN -0.033 nan 8.230 nan 0.000 0.460 265 F N 0.164 120.132 119.950 0.030 0.000 2.373 265 F HA -0.213 4.315 4.527 0.001 0.000 0.300 265 F C 2.023 177.688 175.800 -0.225 0.000 1.080 265 F CA 1.639 59.551 58.000 -0.147 0.000 1.417 265 F CB 0.063 39.011 39.000 -0.087 0.000 1.070 265 F HN 0.073 nan 8.300 nan 0.000 0.546 266 K N -0.717 119.697 120.400 0.022 0.000 2.286 266 K HA 0.165 4.485 4.320 0.001 0.000 0.203 266 K C 0.381 176.948 176.600 -0.056 0.000 1.078 266 K CA -0.128 56.153 56.287 -0.010 0.000 0.957 266 K CB 0.204 32.747 32.500 0.071 0.000 1.018 266 K HN -0.045 nan 8.250 nan 0.000 0.484 267 R N 1.854 122.374 120.500 0.033 0.000 2.442 267 R HA 0.060 4.400 4.340 0.001 0.000 0.291 267 R C 0.750 177.001 176.300 -0.081 0.000 1.069 267 R CA 0.140 56.237 56.100 -0.006 0.000 1.022 267 R CB 0.681 31.019 30.300 0.063 0.000 0.976 267 R HN 0.053 nan 8.270 nan 0.000 0.443 268 K N 2.526 122.847 120.400 -0.132 0.000 2.366 268 K HA -0.058 4.263 4.320 0.001 0.000 0.198 268 K C 1.676 178.190 176.600 -0.144 0.000 1.044 268 K CA 0.977 57.184 56.287 -0.134 0.000 0.973 268 K CB 0.149 32.578 32.500 -0.117 0.000 0.767 268 K HN 0.709 nan 8.250 nan 0.000 0.475 269 A N 0.387 123.053 122.820 -0.256 0.000 1.933 269 A HA -0.083 4.238 4.320 0.001 0.000 0.218 269 A C 1.263 178.709 177.584 -0.230 0.000 1.175 269 A CA 0.978 52.815 52.037 -0.333 0.000 0.628 269 A CB -0.467 18.186 19.000 -0.577 0.000 0.814 269 A HN 0.356 nan 8.150 nan 0.000 0.444 270 F N -1.196 118.771 119.950 0.029 0.000 2.701 270 F HA 0.229 4.756 4.527 0.001 0.000 0.295 270 F C 1.875 177.664 175.800 -0.018 0.000 1.165 270 F CA -0.412 57.606 58.000 0.029 0.000 1.399 270 F CB 0.207 39.225 39.000 0.031 0.000 0.996 270 F HN 0.064 nan 8.300 nan 0.000 0.513 271 R N 1.026 121.593 120.500 0.111 0.000 2.090 271 R HA -0.092 4.248 4.340 0.001 0.000 0.228 271 R C 1.829 178.201 176.300 0.120 0.000 1.110 271 R CA 1.510 57.656 56.100 0.077 0.000 0.973 271 R CB -0.201 30.099 30.300 0.000 0.000 0.869 271 R HN 0.301 nan 8.270 nan 0.000 0.440 272 E N -0.154 120.095 120.200 0.083 0.000 2.152 272 E HA -0.130 4.220 4.350 0.001 0.000 0.192 272 E C 1.228 177.818 176.600 -0.017 0.000 0.983 272 E CA 1.021 57.447 56.400 0.043 0.000 0.818 272 E CB 0.036 29.762 29.700 0.042 0.000 0.758 272 E HN 0.392 nan 8.360 nan 0.000 0.467 273 D N 0.523 120.924 120.400 0.002 0.000 2.106 273 D HA -0.208 4.432 4.640 0.001 0.000 0.191 273 D C 1.810 178.018 176.300 -0.152 0.000 0.997 273 D CA 1.078 55.012 54.000 -0.109 0.000 0.834 273 D CB -0.370 40.340 40.800 -0.149 0.000 0.956 273 D HN 0.148 nan 8.370 nan 0.000 0.448 274 F N 2.082 121.933 119.950 -0.164 0.000 2.095 274 F HA -0.181 4.347 4.527 0.000 0.000 0.298 274 F C 2.283 178.064 175.800 -0.032 0.000 1.104 274 F CA 1.563 59.529 58.000 -0.056 0.000 1.232 274 F CB -0.112 38.872 39.000 -0.027 0.000 0.987 274 F HN -0.108 nan 8.300 nan 0.000 0.475 275 E N 0.023 120.216 120.200 -0.012 0.000 2.077 275 E HA -0.223 4.127 4.350 0.001 0.000 0.193 275 E C 2.289 178.740 176.600 -0.247 0.000 0.989 275 E CA 1.359 57.686 56.400 -0.122 0.000 0.800 275 E CB -0.210 29.499 29.700 0.016 0.000 0.746 275 E HN 0.462 nan 8.360 nan 0.000 0.452 276 R N 0.137 120.465 120.500 -0.288 0.000 2.120 276 R HA -0.069 4.271 4.340 0.001 0.000 0.234 276 R C 2.206 178.279 176.300 -0.378 0.000 1.123 276 R CA 1.023 56.873 56.100 -0.416 0.000 0.975 276 R CB -0.067 29.747 30.300 -0.809 0.000 0.866 276 R HN 0.216 nan 8.270 nan 0.000 0.446 277 I N -1.671 118.620 120.570 -0.466 0.000 2.556 277 I HA -0.067 4.104 4.170 0.001 0.000 0.251 277 I C 1.181 176.861 176.117 -0.728 0.000 1.105 277 I CA 0.970 61.891 61.300 -0.632 0.000 1.436 277 I CB 0.171 37.635 38.000 -0.893 0.000 1.139 277 I HN 0.028 nan 8.210 nan 0.000 0.438 278 F N -0.238 119.427 119.950 -0.476 0.000 2.720 278 F HA 0.196 4.723 4.527 0.001 0.000 0.301 278 F C 1.674 177.208 175.800 -0.443 0.000 1.103 278 F CA -0.027 57.676 58.000 -0.496 0.000 1.291 278 F CB 0.467 39.056 39.000 -0.684 0.000 1.086 278 F HN -0.088 nan 8.300 nan 0.000 0.592 279 Q N 0.257 119.878 119.800 -0.298 0.000 2.186 279 Q HA 0.172 4.513 4.340 0.001 0.000 0.241 279 Q C 0.004 175.943 176.000 -0.102 0.000 0.849 279 Q CA -0.254 55.460 55.803 -0.149 0.000 1.053 279 Q CB 0.530 29.202 28.738 -0.110 0.000 1.146 279 Q HN 0.042 nan 8.270 nan 0.000 0.475 280 R N 0.868 121.311 120.500 -0.096 0.000 3.516 280 R HA -0.187 4.153 4.340 0.001 0.000 0.271 280 R C -0.408 175.782 176.300 -0.183 0.000 1.098 280 R CA 0.811 56.867 56.100 -0.074 0.000 0.732 280 R CB -1.261 29.006 30.300 -0.054 0.000 1.152 280 R HN 0.176 nan 8.270 nan 0.000 0.455 281 K N -0.059 120.233 120.400 -0.180 0.000 2.593 281 K HA 0.064 4.384 4.320 0.001 0.000 0.208 281 K C -0.220 176.280 176.600 -0.166 0.000 1.051 281 K CA 0.018 56.190 56.287 -0.191 0.000 1.111 281 K CB 0.296 32.724 32.500 -0.119 0.000 0.849 281 K HN 0.538 nan 8.250 nan 0.000 0.479 282 H N -1.053 117.976 119.070 -0.068 0.000 2.929 282 H HA 0.033 4.590 4.556 0.001 0.000 0.358 282 H C -0.025 175.459 175.328 0.259 0.000 1.111 282 H CA -0.563 55.512 56.048 0.044 0.000 1.409 282 H CB -0.004 29.779 29.762 0.034 0.000 1.373 282 H HN -0.219 nan 8.280 nan 0.000 0.610 283 F N 0.998 121.132 119.950 0.308 0.000 2.629 283 F HA 0.051 4.578 4.527 0.001 0.000 0.369 283 F C 1.171 177.101 175.800 0.218 0.000 1.125 283 F CA 0.102 58.207 58.000 0.175 0.000 1.330 283 F CB 0.055 39.166 39.000 0.184 0.000 1.071 283 F HN 0.668 nan 8.300 nan 0.000 0.595 284 K N 1.285 121.815 120.400 0.217 0.000 2.143 284 K HA 0.276 4.596 4.320 0.001 0.000 0.272 284 K C -0.433 176.316 176.600 0.248 0.000 1.001 284 K CA -0.502 55.811 56.287 0.043 0.000 0.915 284 K CB 0.774 32.949 32.500 -0.543 0.000 1.047 284 K HN 0.627 nan 8.250 nan 0.000 0.458 285 T N 5.015 119.720 114.554 0.253 0.000 2.784 285 T HA 0.011 4.362 4.350 0.001 0.000 0.291 285 T C 0.921 175.792 174.700 0.286 0.000 0.942 285 T CA -0.248 61.943 62.100 0.153 0.000 1.161 285 T CB 0.617 69.520 68.868 0.059 0.000 0.885 285 T HN 0.525 nan 8.240 nan 0.000 0.534 286 L N 4.505 125.858 121.223 0.217 0.000 2.221 286 L HA 0.515 4.855 4.340 0.001 0.000 0.202 286 L C 0.083 177.011 176.870 0.096 0.000 1.074 286 L CA 1.203 56.187 54.840 0.240 0.000 0.795 286 L CB 0.049 42.150 42.059 0.071 0.000 0.960 286 L HN 0.549 nan 8.230 nan 0.000 0.458 287 L N -0.869 120.369 121.223 0.025 0.000 2.431 287 L HA 0.616 4.956 4.340 0.001 0.000 0.266 287 L C -1.067 175.797 176.870 -0.010 0.000 0.978 287 L CA -0.158 54.702 54.840 0.034 0.000 0.822 287 L CB 1.942 44.048 42.059 0.079 0.000 1.310 287 L HN -0.047 nan 8.230 nan 0.000 0.409 288 S N 2.991 118.696 115.700 0.009 0.000 2.779 288 S HA 0.803 5.274 4.470 0.001 0.000 0.293 288 S C -0.921 173.698 174.600 0.032 0.000 1.150 288 S CA -0.139 58.051 58.200 -0.016 0.000 1.057 288 S CB 0.930 64.104 63.200 -0.042 0.000 1.021 288 S HN 0.949 nan 8.310 nan 0.000 0.485 289 T N 2.787 117.381 114.554 0.067 0.000 2.843 289 T HA 0.463 4.813 4.350 0.001 0.000 0.302 289 T C -0.118 174.676 174.700 0.155 0.000 1.232 289 T CA -0.469 61.698 62.100 0.112 0.000 1.009 289 T CB 1.828 70.787 68.868 0.152 0.000 1.254 289 T HN 0.618 nan 8.240 nan 0.000 0.504 290 E N 0.992 121.285 120.200 0.155 0.000 2.474 290 E HA 0.143 4.493 4.350 0.001 0.000 0.195 290 E C -0.017 176.786 176.600 0.338 0.000 1.039 290 E CA -0.154 56.354 56.400 0.180 0.000 0.881 290 E CB 0.328 30.088 29.700 0.100 0.000 0.970 290 E HN 0.326 nan 8.360 nan 0.000 0.486 291 N N 0.368 119.243 118.700 0.292 0.000 2.501 291 N HA -0.023 4.717 4.740 0.001 0.000 0.245 291 N C -0.077 175.496 175.510 0.105 0.000 0.974 291 N CA -0.186 52.980 53.050 0.192 0.000 0.941 291 N CB 0.571 39.128 38.487 0.118 0.000 1.122 291 N HN 0.008 nan 8.380 nan 0.000 0.507 292 Y N 3.212 123.419 120.300 -0.154 0.000 2.274 292 Y HA -0.131 4.419 4.550 0.001 0.000 0.290 292 Y C 1.992 177.806 175.900 -0.143 0.000 1.145 292 Y CA 1.919 59.747 58.100 -0.453 0.000 1.203 292 Y CB 0.326 38.529 38.460 -0.428 0.000 0.984 292 Y HN 0.709 nan 8.280 nan 0.000 0.533 293 E N 0.098 120.307 120.200 0.016 0.000 2.047 293 E HA -0.246 4.104 4.350 0.001 0.000 0.191 293 E C 2.287 178.835 176.600 -0.086 0.000 0.987 293 E CA 1.184 57.564 56.400 -0.033 0.000 0.799 293 E CB -0.152 29.562 29.700 0.024 0.000 0.752 293 E HN 0.406 nan 8.360 nan 0.000 0.449 294 K N -0.085 120.297 120.400 -0.029 0.000 2.032 294 K HA -0.211 4.109 4.320 0.001 0.000 0.209 294 K C 2.080 178.658 176.600 -0.037 0.000 1.048 294 K CA 1.525 57.802 56.287 -0.017 0.000 0.927 294 K CB -0.346 32.174 32.500 0.033 0.000 0.712 294 K HN 0.109 nan 8.250 nan 0.000 0.441 295 F N 1.627 121.455 119.950 -0.202 0.000 2.043 295 F HA -0.267 4.260 4.527 0.001 0.000 0.297 295 F C 2.194 177.795 175.800 -0.333 0.000 1.121 295 F CA 2.190 60.039 58.000 -0.252 0.000 1.199 295 F CB -0.729 38.044 39.000 -0.378 0.000 0.968 295 F HN -0.012 nan 8.300 nan 0.000 0.478 296 S N -0.268 115.034 115.700 -0.663 0.000 2.370 296 S HA -0.265 4.206 4.470 0.001 0.000 0.226 296 S C 1.842 176.175 174.600 -0.446 0.000 1.033 296 S CA 1.569 59.354 58.200 -0.693 0.000 1.011 296 S CB -0.512 62.377 63.200 -0.519 0.000 0.852 296 S HN 0.506 nan 8.310 nan 0.000 0.457 297 E N 1.011 121.038 120.200 -0.288 0.000 2.107 297 E HA -0.065 4.285 4.350 0.001 0.000 0.191 297 E C 2.007 178.506 176.600 -0.168 0.000 0.982 297 E CA 1.433 57.722 56.400 -0.184 0.000 0.809 297 E CB -0.433 29.199 29.700 -0.113 0.000 0.756 297 E HN 0.433 nan 8.360 nan 0.000 0.459 298 T N 0.329 114.776 114.554 -0.178 0.000 2.812 298 T HA -0.118 4.232 4.350 0.001 0.000 0.264 298 T C 1.744 176.366 174.700 -0.129 0.000 1.042 298 T CA 1.364 63.396 62.100 -0.113 0.000 1.140 298 T CB -0.228 68.604 68.868 -0.059 0.000 0.870 298 T HN 0.175 nan 8.240 nan 0.000 0.445 299 K N 1.185 121.403 120.400 -0.304 0.000 2.074 299 K HA -0.178 4.143 4.320 0.001 0.000 0.209 299 K C 2.189 178.665 176.600 -0.205 0.000 1.048 299 K CA 1.452 57.538 56.287 -0.335 0.000 0.926 299 K CB -0.010 31.956 32.500 -0.891 0.000 0.713 299 K HN 0.389 nan 8.250 nan 0.000 0.444 300 E N 0.023 120.094 120.200 -0.215 0.000 2.015 300 E HA -0.220 4.130 4.350 0.001 0.000 0.191 300 E C 2.183 178.749 176.600 -0.056 0.000 0.991 300 E CA 1.136 57.457 56.400 -0.132 0.000 0.802 300 E CB -0.134 29.485 29.700 -0.135 0.000 0.759 300 E HN 0.202 nan 8.360 nan 0.000 0.447 301 R N 1.244 121.717 120.500 -0.046 0.000 2.105 301 R HA -0.174 4.167 4.340 0.001 0.000 0.239 301 R C 2.179 178.510 176.300 0.052 0.000 1.135 301 R CA 1.042 57.138 56.100 -0.007 0.000 0.967 301 R CB -0.615 29.678 30.300 -0.012 0.000 0.861 301 R HN 0.145 nan 8.270 nan 0.000 0.442 302 L N -0.003 121.272 121.223 0.087 0.000 2.044 302 L HA 0.053 4.393 4.340 0.001 0.000 0.205 302 L C 1.837 178.861 176.870 0.256 0.000 1.075 302 L CA 1.640 56.608 54.840 0.214 0.000 0.747 302 L CB -0.317 41.847 42.059 0.174 0.000 0.903 302 L HN 0.282 nan 8.230 nan 0.000 0.435 303 L N -0.774 120.547 121.223 0.164 0.000 2.622 303 L HA -0.105 4.235 4.340 0.001 0.000 0.233 303 L C 2.114 179.030 176.870 0.076 0.000 1.156 303 L CA 0.458 55.386 54.840 0.146 0.000 0.866 303 L CB -0.440 41.681 42.059 0.104 0.000 0.980 303 L HN 0.413 nan 8.230 nan 0.000 0.448 304 E N 0.121 120.347 120.200 0.043 0.000 2.112 304 E HA -0.138 4.212 4.350 0.001 0.000 0.190 304 E C 1.914 178.482 176.600 -0.053 0.000 0.979 304 E CA 0.848 57.243 56.400 -0.008 0.000 0.814 304 E CB 0.265 29.951 29.700 -0.023 0.000 0.762 304 E HN 0.406 nan 8.360 nan 0.000 0.460 305 K N -0.517 119.831 120.400 -0.087 0.000 2.276 305 K HA 0.118 4.438 4.320 0.001 0.000 0.198 305 K C 0.037 176.313 176.600 -0.540 0.000 1.052 305 K CA 0.328 56.394 56.287 -0.368 0.000 0.984 305 K CB 0.497 32.653 32.500 -0.573 0.000 0.836 305 K HN -0.060 nan 8.250 nan 0.000 0.490 306 F N 1.564 121.517 119.950 0.006 0.000 2.538 306 F HA 0.343 4.871 4.527 0.001 0.000 0.325 306 F C -2.128 173.690 175.800 0.029 0.000 1.066 306 F CA -2.985 55.020 58.000 0.009 0.000 0.946 306 F CB 0.801 39.800 39.000 -0.002 0.000 1.199 306 F HN -0.148 nan 8.300 nan 0.000 0.473 307 P HA 0.164 nan 4.420 nan 0.000 0.274 307 P C -0.304 177.096 177.300 0.167 0.000 1.237 307 P CA -0.278 62.911 63.100 0.149 0.000 0.793 307 P CB 0.993 32.761 31.700 0.114 0.000 0.977 308 Q N 0.577 120.471 119.800 0.156 0.000 2.096 308 Q HA -0.210 4.130 4.340 0.001 0.000 0.204 308 Q C 1.871 177.975 176.000 0.174 0.000 0.982 308 Q CA 1.656 57.568 55.803 0.181 0.000 0.850 308 Q CB -0.242 28.597 28.738 0.169 0.000 0.901 308 Q HN 0.578 nan 8.270 nan 0.000 0.422 309 E N 0.451 120.746 120.200 0.159 0.000 2.171 309 E HA -0.183 4.168 4.350 0.001 0.000 0.197 309 E C 1.315 178.063 176.600 0.247 0.000 0.997 309 E CA 0.795 57.303 56.400 0.180 0.000 0.810 309 E CB 0.131 29.920 29.700 0.148 0.000 0.738 309 E HN 0.163 nan 8.360 nan 0.000 0.467 310 K N 0.359 120.856 120.400 0.161 0.000 2.458 310 K HA 0.065 4.385 4.320 0.001 0.000 0.194 310 K C 0.409 176.959 176.600 -0.082 0.000 1.024 310 K CA 0.166 56.464 56.287 0.019 0.000 1.108 310 K CB 0.593 33.072 32.500 -0.036 0.000 0.846 310 K HN 0.057 nan 8.250 nan 0.000 0.518 311 V N -2.079 117.911 119.914 0.127 0.000 3.007 311 V HA 0.647 4.767 4.120 0.001 0.000 0.311 311 V C -0.848 175.245 176.094 -0.001 0.000 1.120 311 V CA -1.266 61.025 62.300 -0.016 0.000 0.980 311 V CB 2.779 34.462 31.823 -0.233 0.000 1.033 311 V HN -0.106 nan 8.190 nan 0.000 0.429 312 R N 1.817 122.248 120.500 -0.114 0.000 2.744 312 R HA 0.699 5.039 4.340 0.001 0.000 0.279 312 R C -1.785 174.304 176.300 -0.351 0.000 0.977 312 R CA -0.384 55.615 56.100 -0.167 0.000 0.906 312 R CB 2.255 32.551 30.300 -0.005 0.000 1.197 312 R HN 0.814 nan 8.270 nan 0.000 0.463 313 F N -0.054 120.064 119.950 0.280 0.000 2.522 313 F HA 0.410 4.937 4.527 0.001 0.000 0.324 313 F C 0.146 176.102 175.800 0.260 0.000 1.077 313 F CA -0.711 57.484 58.000 0.324 0.000 0.944 313 F CB 2.004 41.216 39.000 0.354 0.000 1.175 313 F HN 0.299 nan 8.300 nan 0.000 0.468 314 D N 1.018 121.646 120.400 0.380 0.000 2.970 314 D HA 0.290 4.931 4.640 0.001 0.000 0.230 314 D C -1.508 174.790 176.300 -0.002 0.000 1.276 314 D CA -0.440 53.666 54.000 0.177 0.000 0.910 314 D CB 1.504 42.428 40.800 0.205 0.000 1.590 314 D HN 0.556 nan 8.370 nan 0.000 0.551 315 E N 1.904 122.083 120.200 -0.035 0.000 2.165 315 E HA 0.494 4.845 4.350 0.001 0.000 0.266 315 E C -0.903 175.564 176.600 -0.222 0.000 0.889 315 E CA -0.992 55.336 56.400 -0.119 0.000 0.756 315 E CB 2.454 32.199 29.700 0.075 0.000 1.131 315 E HN 0.108 nan 8.360 nan 0.000 0.411 316 V N 3.530 123.181 119.914 -0.438 0.000 2.409 316 V HA 0.259 4.379 4.120 0.001 0.000 0.291 316 V C -0.437 175.372 176.094 -0.474 0.000 1.020 316 V CA -0.519 61.436 62.300 -0.576 0.000 0.848 316 V CB 1.468 32.666 31.823 -1.041 0.000 0.990 316 V HN 0.683 nan 8.190 nan 0.000 0.430 317 E N 3.805 123.844 120.200 -0.267 0.000 2.373 317 E HA 0.446 4.796 4.350 0.001 0.000 0.251 317 E C -1.034 175.541 176.600 -0.042 0.000 0.923 317 E CA -0.706 55.611 56.400 -0.138 0.000 0.798 317 E CB 2.089 31.747 29.700 -0.069 0.000 1.303 317 E HN 0.446 nan 8.360 nan 0.000 0.412 318 K N 2.150 122.561 120.400 0.017 0.000 2.426 318 K HA 0.246 4.567 4.320 0.001 0.000 0.254 318 K C -0.886 175.713 176.600 -0.002 0.000 0.936 318 K CA -0.446 55.871 56.287 0.050 0.000 0.801 318 K CB 1.209 33.822 32.500 0.190 0.000 1.139 318 K HN 0.226 nan 8.250 nan 0.000 0.424 319 E N 3.110 123.288 120.200 -0.036 0.000 2.259 319 E HA 0.056 4.406 4.350 0.001 0.000 0.281 319 E C 0.275 176.855 176.600 -0.032 0.000 1.037 319 E CA -0.253 56.127 56.400 -0.033 0.000 0.854 319 E CB 1.268 30.934 29.700 -0.058 0.000 1.051 319 E HN 0.398 nan 8.360 nan 0.000 0.409 320 V N 4.111 124.041 119.914 0.026 0.000 2.788 320 V HA -0.108 4.012 4.120 0.001 0.000 0.251 320 V C -0.064 176.116 176.094 0.143 0.000 1.068 320 V CA 0.879 63.219 62.300 0.067 0.000 1.090 320 V CB -0.247 31.635 31.823 0.099 0.000 0.710 320 V HN 0.545 nan 8.190 nan 0.000 0.467 321 Y N -0.521 119.770 120.300 -0.016 0.000 2.396 321 Y HA 0.646 5.196 4.550 0.001 0.000 0.332 321 Y C 0.693 176.577 175.900 -0.026 0.000 1.034 321 Y CA -1.024 57.073 58.100 -0.004 0.000 1.057 321 Y CB 1.761 40.220 38.460 -0.001 0.000 1.220 321 Y HN -0.068 nan 8.280 nan 0.000 0.440 322 G N 2.022 110.488 108.800 -0.555 0.000 2.985 322 G HA2 0.344 4.305 3.960 0.001 0.000 0.209 322 G HA3 0.344 4.305 3.960 0.001 0.000 0.209 322 G C 1.081 175.555 174.900 -0.710 0.000 1.165 322 G CA 0.108 44.906 45.100 -0.504 0.000 0.776 322 G HN 1.813 nan 8.290 nan 0.000 0.541 323 G N 0.321 108.235 108.800 -1.477 0.000 2.162 323 G HA2 -0.276 3.684 3.960 0.001 0.000 0.260 323 G HA3 -0.276 3.684 3.960 0.001 0.000 0.260 323 G C 0.560 175.270 174.900 -0.316 0.000 0.976 323 G CA 0.343 44.923 45.100 -0.866 0.000 0.655 323 G HN 0.465 nan 8.290 nan 0.000 0.533 324 N N 0.149 118.650 118.700 -0.332 0.000 2.480 324 N HA 0.362 5.102 4.740 0.001 0.000 0.281 324 N C -0.121 175.267 175.510 -0.204 0.000 1.381 324 N CA 0.083 52.999 53.050 -0.224 0.000 0.903 324 N CB 0.520 38.917 38.487 -0.151 0.000 1.274 324 N HN 0.451 nan 8.380 nan 0.000 0.505 325 I N 0.755 121.268 120.570 -0.095 0.000 2.433 325 I HA 0.333 4.503 4.170 0.001 0.000 0.292 325 I C -0.704 175.339 176.117 -0.123 0.000 1.001 325 I CA -0.844 60.467 61.300 0.019 0.000 1.119 325 I CB 1.197 39.387 38.000 0.316 0.000 1.289 325 I HN -0.064 nan 8.210 nan 0.000 0.438 326 Y N 4.685 125.084 120.300 0.166 0.000 2.361 326 Y HA 0.572 5.122 4.550 0.001 0.000 0.332 326 Y C -0.019 175.927 175.900 0.077 0.000 1.101 326 Y CA -0.811 57.349 58.100 0.100 0.000 1.137 326 Y CB 1.831 40.339 38.460 0.080 0.000 1.207 326 Y HN 0.153 nan 8.280 nan 0.000 0.463 327 V N 4.532 124.552 119.914 0.177 0.000 2.487 327 V HA 0.251 4.371 4.120 0.001 0.000 0.298 327 V C -0.859 175.237 176.094 0.003 0.000 1.028 327 V CA -0.897 61.440 62.300 0.062 0.000 0.860 327 V CB 1.846 33.676 31.823 0.011 0.000 0.991 327 V HN 0.511 nan 8.190 nan 0.000 0.427 328 L N 4.902 126.090 121.223 -0.057 0.000 2.283 328 L HA 0.526 4.866 4.340 0.001 0.000 0.287 328 L C 0.448 177.245 176.870 -0.121 0.000 1.073 328 L CA 1.072 55.815 54.840 -0.162 0.000 0.822 328 L CB 1.098 43.019 42.059 -0.229 0.000 1.186 328 L HN 0.755 nan 8.230 nan 0.000 0.436 329 S N 1.836 117.465 115.700 -0.118 0.000 2.730 329 S HA 0.369 4.839 4.470 0.001 0.000 0.284 329 S C 1.343 175.893 174.600 -0.084 0.000 1.153 329 S CA -0.016 58.135 58.200 -0.082 0.000 0.995 329 S CB 1.232 64.395 63.200 -0.061 0.000 1.058 329 S HN 0.816 nan 8.310 nan 0.000 0.552 330 S N 0.882 116.548 115.700 -0.056 0.000 2.423 330 S HA -0.053 4.417 4.470 0.001 0.000 0.231 330 S C 0.878 175.453 174.600 -0.041 0.000 1.014 330 S CA 1.004 59.178 58.200 -0.044 0.000 0.965 330 S CB -0.658 62.524 63.200 -0.030 0.000 0.785 330 S HN 0.802 nan 8.310 nan 0.000 0.495 331 E N 1.656 121.831 120.200 -0.042 0.000 2.403 331 E HA 0.449 4.799 4.350 0.001 0.000 0.187 331 E C 1.035 177.608 176.600 -0.044 0.000 1.073 331 E CA 0.019 56.399 56.400 -0.033 0.000 0.888 331 E CB -0.237 29.449 29.700 -0.025 0.000 1.035 331 E HN 0.633 nan 8.360 nan 0.000 0.471 332 G N 1.158 109.909 108.800 -0.082 0.000 2.627 332 G HA2 -0.248 3.712 3.960 0.001 0.000 0.214 332 G HA3 -0.248 3.712 3.960 0.001 0.000 0.214 332 G C -0.913 173.889 174.900 -0.164 0.000 1.331 332 G CA -0.861 44.157 45.100 -0.136 0.000 0.891 332 G HN 0.117 nan 8.290 nan 0.000 0.539 333 L N 1.043 122.152 121.223 -0.190 0.000 2.360 333 L HA 0.573 4.914 4.340 0.001 0.000 0.276 333 L C 0.559 177.438 176.870 0.016 0.000 1.121 333 L CA 0.152 54.910 54.840 -0.136 0.000 0.845 333 L CB 0.536 42.500 42.059 -0.159 0.000 1.143 333 L HN 0.596 nan 8.230 nan 0.000 0.452 334 K N 4.085 124.528 120.400 0.072 0.000 2.350 334 K HA 0.464 4.785 4.320 0.001 0.000 0.241 334 K C -0.680 176.011 176.600 0.151 0.000 0.994 334 K CA -1.141 55.197 56.287 0.085 0.000 0.839 334 K CB 1.347 33.842 32.500 -0.009 0.000 1.244 334 K HN 0.290 nan 8.250 nan 0.000 0.443 335 K N 0.867 121.255 120.400 -0.021 0.000 2.326 335 K HA 0.146 4.467 4.320 0.001 0.000 0.275 335 K C 1.044 177.506 176.600 -0.231 0.000 1.018 335 K CA 0.083 56.227 56.287 -0.239 0.000 0.962 335 K CB 0.980 33.191 32.500 -0.480 0.000 0.953 335 K HN 0.776 nan 8.250 nan 0.000 0.475 336 A N 3.175 125.943 122.820 -0.088 0.000 1.940 336 A HA -0.216 4.105 4.320 0.001 0.000 0.219 336 A C 1.788 179.290 177.584 -0.136 0.000 1.176 336 A CA 1.761 53.752 52.037 -0.075 0.000 0.631 336 A CB -0.836 18.138 19.000 -0.044 0.000 0.814 336 A HN 0.881 nan 8.150 nan 0.000 0.446 337 H N -0.802 118.221 119.070 -0.078 0.000 2.457 337 H HA -0.028 4.529 4.556 0.001 0.000 0.294 337 H C 1.435 176.752 175.328 -0.018 0.000 1.064 337 H CA 1.320 57.327 56.048 -0.068 0.000 1.330 337 H CB -0.598 29.212 29.762 0.080 0.000 1.395 337 H HN 0.641 nan 8.280 nan 0.000 0.541 338 E N 0.818 120.798 120.200 -0.366 0.000 2.204 338 E HA -0.045 4.306 4.350 0.001 0.000 0.195 338 E C 2.037 178.585 176.600 -0.088 0.000 0.990 338 E CA 0.950 57.240 56.400 -0.182 0.000 0.821 338 E CB 0.191 29.773 29.700 -0.197 0.000 0.750 338 E HN 0.506 nan 8.360 nan 0.000 0.477 339 L N -0.622 120.546 121.223 -0.090 0.000 2.609 339 L HA 0.152 4.493 4.340 0.001 0.000 0.230 339 L C 1.029 177.869 176.870 -0.051 0.000 1.087 339 L CA -0.100 54.705 54.840 -0.059 0.000 0.874 339 L CB 0.719 42.745 42.059 -0.056 0.000 1.114 339 L HN -0.145 nan 8.230 nan 0.000 0.488 340 S N 0.213 115.877 115.700 -0.061 0.000 2.669 340 S HA 0.362 4.832 4.470 0.001 0.000 0.315 340 S C -1.929 172.643 174.600 -0.047 0.000 1.106 340 S CA -1.459 56.705 58.200 -0.061 0.000 1.107 340 S CB 1.289 64.436 63.200 -0.090 0.000 0.990 340 S HN -0.165 nan 8.310 nan 0.000 0.471 341 P HA -0.097 nan 4.420 nan 0.000 0.218 341 P C 1.516 178.795 177.300 -0.034 0.000 1.148 341 P CA 0.472 63.561 63.100 -0.019 0.000 0.822 341 P CB 0.123 31.814 31.700 -0.016 0.000 0.784 342 L N -0.729 120.463 121.223 -0.051 0.000 2.005 342 L HA -0.117 4.223 4.340 0.001 0.000 0.207 342 L C 2.217 179.032 176.870 -0.092 0.000 1.072 342 L CA 1.781 56.582 54.840 -0.064 0.000 0.744 342 L CB -1.185 40.836 42.059 -0.063 0.000 0.895 342 L HN -0.157 nan 8.230 nan 0.000 0.433 343 I N 0.095 120.584 120.570 -0.136 0.000 2.208 343 I HA -0.337 3.834 4.170 0.001 0.000 0.245 343 I C 2.620 178.621 176.117 -0.193 0.000 1.097 343 I CA 1.266 62.414 61.300 -0.253 0.000 1.363 343 I CB -0.743 37.004 38.000 -0.421 0.000 1.051 343 I HN 0.429 nan 8.210 nan 0.000 0.413 344 A N 0.437 123.214 122.820 -0.073 0.000 2.032 344 A HA -0.242 4.078 4.320 0.001 0.000 0.221 344 A C 2.383 179.978 177.584 0.019 0.000 1.165 344 A CA 2.345 54.407 52.037 0.041 0.000 0.645 344 A CB -0.598 18.446 19.000 0.074 0.000 0.807 344 A HN 0.566 nan 8.150 nan 0.000 0.453 345 S N -1.305 114.386 115.700 -0.015 0.000 2.511 345 S HA 0.317 4.787 4.470 0.001 0.000 0.214 345 S C 0.437 175.019 174.600 -0.029 0.000 0.997 345 S CA -0.461 57.728 58.200 -0.019 0.000 0.908 345 S CB -0.502 62.680 63.200 -0.031 0.000 0.803 345 S HN 0.323 nan 8.310 nan 0.000 0.504 346 L N 2.790 123.993 121.223 -0.034 0.000 2.534 346 L HA 0.182 4.523 4.340 0.001 0.000 0.271 346 L C 0.327 177.191 176.870 -0.010 0.000 1.178 346 L CA 0.136 54.947 54.840 -0.049 0.000 0.907 346 L CB 0.181 42.218 42.059 -0.037 0.000 1.164 346 L HN 0.176 nan 8.230 nan 0.000 0.482 347 K N 5.248 125.629 120.400 -0.032 0.000 2.118 347 K HA 0.385 4.706 4.320 0.001 0.000 0.264 347 K C -2.112 174.504 176.600 0.027 0.000 1.000 347 K CA -1.626 54.660 56.287 -0.001 0.000 0.929 347 K CB 0.599 33.097 32.500 -0.005 0.000 1.021 347 K HN 0.350 nan 8.250 nan 0.000 0.463 348 P HA 0.084 nan 4.420 nan 0.000 0.272 348 P C -0.490 176.853 177.300 0.071 0.000 1.230 348 P CA -0.031 63.094 63.100 0.043 0.000 0.788 348 P CB 0.503 32.212 31.700 0.014 0.000 0.949 349 I N 1.956 122.584 120.570 0.097 0.000 2.416 349 I HA 0.176 4.346 4.170 0.001 0.000 0.288 349 I C 0.903 177.016 176.117 -0.007 0.000 1.051 349 I CA 0.149 61.515 61.300 0.109 0.000 1.375 349 I CB 0.239 38.368 38.000 0.214 0.000 1.407 349 I HN 0.126 nan 8.210 nan 0.000 0.516 350 K N 7.600 127.955 120.400 -0.076 0.000 2.545 350 K HA 0.677 4.997 4.320 0.001 0.000 0.252 350 K C -1.415 174.906 176.600 -0.464 0.000 0.948 350 K CA -0.455 55.676 56.287 -0.259 0.000 0.827 350 K CB 1.892 34.339 32.500 -0.087 0.000 1.128 350 K HN 0.440 nan 8.250 nan 0.000 0.429 351 L N 3.421 124.183 121.223 -0.768 0.000 2.431 351 L HA 0.544 4.884 4.340 0.001 0.000 0.266 351 L C -1.390 174.861 176.870 -1.032 0.000 0.978 351 L CA -0.995 53.431 54.840 -0.691 0.000 0.822 351 L CB 1.475 43.320 42.059 -0.357 0.000 1.310 351 L HN 0.522 nan 8.230 nan 0.000 0.409 352 Y N 1.498 121.646 120.300 -0.253 0.000 2.361 352 Y HA 0.687 5.237 4.550 0.001 0.000 0.337 352 Y C -0.271 175.452 175.900 -0.295 0.000 0.965 352 Y CA -0.873 56.923 58.100 -0.506 0.000 1.091 352 Y CB 1.954 39.879 38.460 -0.891 0.000 1.182 352 Y HN 0.392 nan 8.280 nan 0.000 0.450 353 R N 2.663 123.084 120.500 -0.131 0.000 2.670 353 R HA 0.714 5.055 4.340 0.001 0.000 0.289 353 R C -1.528 174.778 176.300 0.010 0.000 0.965 353 R CA -0.636 55.379 56.100 -0.143 0.000 0.899 353 R CB 1.762 31.848 30.300 -0.357 0.000 1.173 353 R HN 0.677 nan 8.270 nan 0.000 0.456 354 I N 3.015 123.528 120.570 -0.095 0.000 2.465 354 I HA 0.400 4.570 4.170 0.001 0.000 0.291 354 I C -0.984 174.975 176.117 -0.263 0.000 1.014 354 I CA -0.792 60.496 61.300 -0.020 0.000 1.093 354 I CB 1.431 39.534 38.000 0.171 0.000 1.267 354 I HN 0.468 nan 8.210 nan 0.000 0.431 355 Y N 4.934 125.243 120.300 0.015 0.000 2.429 355 Y HA 0.674 5.225 4.550 0.001 0.000 0.342 355 Y C -0.070 175.855 175.900 0.041 0.000 1.004 355 Y CA -1.038 57.118 58.100 0.093 0.000 1.075 355 Y CB 2.210 40.761 38.460 0.153 0.000 1.214 355 Y HN 0.300 nan 8.280 nan 0.000 0.455 356 V N -1.187 118.826 119.914 0.165 0.000 2.876 356 V HA 0.428 4.548 4.120 0.001 0.000 0.312 356 V C -0.383 175.396 176.094 -0.525 0.000 1.085 356 V CA -1.205 60.975 62.300 -0.200 0.000 0.945 356 V CB 1.923 33.631 31.823 -0.192 0.000 1.017 356 V HN 0.804 nan 8.190 nan 0.000 0.428 357 D N 2.850 122.505 120.400 -1.241 0.000 2.730 357 D HA -0.113 4.528 4.640 0.001 0.000 0.225 357 D C 1.501 177.585 176.300 -0.361 0.000 1.107 357 D CA 0.975 54.353 54.000 -1.037 0.000 0.837 357 D CB 0.976 41.349 40.800 -0.712 0.000 1.171 357 D HN 0.907 nan 8.370 nan 0.000 0.498 358 R N 3.036 123.409 120.500 -0.211 0.000 2.193 358 R HA -0.177 4.164 4.340 0.001 0.000 0.229 358 R C 1.719 177.999 176.300 -0.033 0.000 1.110 358 R CA 1.137 57.168 56.100 -0.116 0.000 0.988 358 R CB -0.179 30.021 30.300 -0.168 0.000 0.871 358 R HN 0.496 nan 8.270 nan 0.000 0.458 359 Q N 1.110 120.878 119.800 -0.054 0.000 2.046 359 Q HA -0.013 4.327 4.340 0.001 0.000 0.200 359 Q C 1.905 177.915 176.000 0.017 0.000 0.975 359 Q CA 1.458 57.254 55.803 -0.011 0.000 0.836 359 Q CB -0.047 28.680 28.738 -0.018 0.000 0.896 359 Q HN 0.404 nan 8.270 nan 0.000 0.428 360 L N -0.821 120.387 121.223 -0.026 0.000 2.599 360 L HA 0.002 4.342 4.340 0.001 0.000 0.230 360 L C 1.646 178.480 176.870 -0.061 0.000 1.141 360 L CA -0.156 54.662 54.840 -0.037 0.000 0.877 360 L CB -0.305 41.673 42.059 -0.135 0.000 1.009 360 L HN 0.359 nan 8.230 nan 0.000 0.447 361 W N 1.502 122.698 121.300 -0.175 0.000 2.379 361 W HA -0.147 4.514 4.660 0.001 0.000 0.307 361 W C 2.416 178.872 176.519 -0.106 0.000 1.200 361 W CA 1.297 58.543 57.345 -0.165 0.000 1.297 361 W CB 0.246 29.633 29.460 -0.123 0.000 1.140 361 W HN 0.032 nan 8.180 nan 0.000 0.507 362 E N 0.387 120.598 120.200 0.018 0.000 2.150 362 E HA -0.176 4.175 4.350 0.001 0.000 0.193 362 E C 1.962 178.478 176.600 -0.138 0.000 0.985 362 E CA 1.239 57.554 56.400 -0.141 0.000 0.814 362 E CB -0.264 29.459 29.700 0.038 0.000 0.752 362 E HN 0.412 nan 8.360 nan 0.000 0.466 363 K N 0.282 120.658 120.400 -0.040 0.000 2.057 363 K HA -0.070 4.251 4.320 0.001 0.000 0.207 363 K C 2.090 178.750 176.600 0.099 0.000 1.049 363 K CA 1.154 57.474 56.287 0.056 0.000 0.931 363 K CB -0.067 32.533 32.500 0.166 0.000 0.714 363 K HN 0.004 nan 8.250 nan 0.000 0.440 364 A N 1.387 124.144 122.820 -0.104 0.000 1.968 364 A HA -0.126 4.195 4.320 0.001 0.000 0.217 364 A C 2.069 179.531 177.584 -0.204 0.000 1.169 364 A CA 0.967 52.872 52.037 -0.220 0.000 0.638 364 A CB -0.319 18.233 19.000 -0.747 0.000 0.812 364 A HN 0.187 nan 8.150 nan 0.000 0.446 365 R N 0.465 120.744 120.500 -0.367 0.000 2.061 365 R HA -0.133 4.207 4.340 0.001 0.000 0.230 365 R C 2.522 178.693 176.300 -0.214 0.000 1.140 365 R CA 2.117 57.972 56.100 -0.408 0.000 0.940 365 R CB -0.359 29.527 30.300 -0.691 0.000 0.839 365 R HN 0.610 nan 8.270 nan 0.000 0.429 366 S N 0.182 115.784 115.700 -0.164 0.000 2.447 366 S HA -0.042 4.428 4.470 0.001 0.000 0.233 366 S C 1.486 176.059 174.600 -0.045 0.000 1.006 366 S CA 0.746 58.891 58.200 -0.091 0.000 0.957 366 S CB 0.002 63.159 63.200 -0.071 0.000 0.773 366 S HN 0.339 nan 8.310 nan 0.000 0.507 367 E N 0.737 120.930 120.200 -0.010 0.000 2.511 367 E HA 0.155 4.505 4.350 0.001 0.000 0.196 367 E C 1.255 177.868 176.600 0.022 0.000 1.066 367 E CA 0.367 56.782 56.400 0.025 0.000 0.871 367 E CB 0.019 29.776 29.700 0.095 0.000 0.863 367 E HN 0.620 nan 8.360 nan 0.000 0.520 368 L N 0.086 121.303 121.223 -0.009 0.000 2.817 368 L HA 0.188 4.528 4.340 0.001 0.000 0.248 368 L C 0.823 177.671 176.870 -0.037 0.000 1.133 368 L CA 0.088 54.917 54.840 -0.018 0.000 0.935 368 L CB 0.270 42.312 42.059 -0.028 0.000 1.266 368 L HN -0.047 nan 8.230 nan 0.000 0.535 369 K N 0.000 120.372 120.400 -0.047 0.000 2.780 369 K HA 0.000 4.320 4.320 0.001 0.000 0.191 369 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 369 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 369 K HN 0.000 nan 8.250 nan 0.000 0.543