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 3op5_1_A DATA FIRST_RESID 21 DATA SEQUENCE EQFAVGEIIT DMAAAAWKVG LPIGQGXFGC IYLADMNSSE SVGSDAPCVV DATA SEQUENCE KVEPSDNGPL FTELKFYQRA AKPEQIQKWI RTRKLKYLGV PKYWGSGLHD DATA SEQUENCE KNGKSYRFMI MDRFGSDLQK IYEANAKRFS RKTVLQLSLR ILDILEYIHE DATA SEQUENCE HEYVHGDIKA SNLLLNYKNP DQVYLVDYGL AYRYCPEGVH KAYAADPKRC DATA SEQUENCE HDGTIEFTSI DAHNGVAPSR RGDLEILGYC MIQWLTGHLP WEDNLKDPKY DATA SEQUENCE VRDSKIRYRE NIASLMDKCF PAANAPGEIA KYMETVKLLD YTEKPLYENL DATA SEQUENCE RDILLQGLKA IGSKDDGKLD L 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.539 176.600 -0.102 0.000 1.382 21 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 21 E CB 0.000 29.729 29.700 0.048 0.000 0.812 22 Q N 2.816 122.452 119.800 -0.273 0.000 2.133 22 Q HA -0.052 4.292 4.340 0.007 0.000 0.208 22 Q C 0.239 175.853 176.000 -0.644 0.000 0.991 22 Q CA 2.165 57.575 55.803 -0.655 0.000 0.867 22 Q CB -0.569 27.540 28.738 -1.048 0.000 0.911 22 Q HN 0.384 nan 8.270 nan 0.000 0.417 23 F N -2.361 117.415 119.950 -0.291 0.000 2.654 23 F HA 0.767 5.299 4.527 0.008 0.000 0.334 23 F C 0.252 175.904 175.800 -0.246 0.000 1.078 23 F CA -1.847 55.907 58.000 -0.410 0.000 0.986 23 F CB 1.842 40.352 39.000 -0.817 0.000 1.362 23 F HN 0.173 nan 8.300 nan 0.000 0.498 24 A N 0.310 123.144 122.820 0.023 0.000 2.325 24 A HA 0.700 5.024 4.320 0.007 0.000 0.333 24 A C -1.090 176.465 177.584 -0.049 0.000 1.155 24 A CA -0.747 51.291 52.037 0.003 0.000 0.814 24 A CB 0.854 19.859 19.000 0.008 0.000 1.206 24 A HN 0.529 nan 8.150 nan 0.000 0.482 25 V N 2.115 122.023 119.914 -0.010 0.000 2.421 25 V HA 0.452 4.576 4.120 0.007 0.000 0.271 25 V C 1.400 177.464 176.094 -0.050 0.000 1.031 25 V CA 1.645 63.931 62.300 -0.023 0.000 1.032 25 V CB -0.208 31.625 31.823 0.016 0.000 1.009 25 V HN 1.842 nan 8.190 nan 0.000 0.477 26 G N 3.682 112.429 108.800 -0.089 0.000 2.184 26 G HA2 -0.189 3.776 3.960 0.007 0.000 0.206 26 G HA3 -0.189 3.776 3.960 0.007 0.000 0.206 26 G C 0.151 174.985 174.900 -0.110 0.000 0.995 26 G CA 0.066 45.114 45.100 -0.087 0.000 0.651 26 G HN 0.706 nan 8.290 nan 0.000 0.511 27 E N 0.484 120.594 120.200 -0.150 0.000 2.384 27 E HA 0.429 4.784 4.350 0.007 0.000 0.266 27 E C 0.224 176.689 176.600 -0.225 0.000 1.012 27 E CA -0.371 55.931 56.400 -0.163 0.000 0.901 27 E CB 0.253 29.849 29.700 -0.172 0.000 0.967 27 E HN 0.362 nan 8.360 nan 0.000 0.435 28 I N 6.684 127.162 120.570 -0.154 0.000 2.315 28 I HA 0.247 4.422 4.170 0.007 0.000 0.291 28 I C 0.080 176.109 176.117 -0.146 0.000 1.006 28 I CA -0.515 60.699 61.300 -0.144 0.000 1.265 28 I CB 0.668 38.617 38.000 -0.085 0.000 1.387 28 I HN 0.419 nan 8.210 nan 0.000 0.475 29 I N 2.214 122.657 120.570 -0.211 0.000 2.493 29 I HA 0.651 4.825 4.170 0.007 0.000 0.298 29 I C -0.567 175.579 176.117 0.049 0.000 0.998 29 I CA -0.336 60.846 61.300 -0.196 0.000 1.137 29 I CB 2.102 39.671 38.000 -0.717 0.000 1.310 29 I HN 0.307 nan 8.210 nan 0.000 0.445 30 T N 3.881 118.561 114.554 0.209 0.000 2.792 30 T HA 0.366 4.721 4.350 0.007 0.000 0.280 30 T C -0.532 174.457 174.700 0.482 0.000 0.990 30 T CA -0.502 61.769 62.100 0.284 0.000 0.960 30 T CB 1.325 70.289 68.868 0.159 0.000 0.939 30 T HN 0.822 nan 8.240 nan 0.000 0.439 31 D N 2.307 123.002 120.400 0.493 0.000 2.478 31 D HA 0.171 4.816 4.640 0.007 0.000 0.269 31 D C 1.760 178.172 176.300 0.188 0.000 1.232 31 D CA -0.962 53.261 54.000 0.371 0.000 1.059 31 D CB 0.422 41.462 40.800 0.399 0.000 1.104 31 D HN 0.556 nan 8.370 nan 0.000 0.566 32 M N -1.862 117.797 119.600 0.098 0.000 2.374 32 M HA 0.066 4.550 4.480 0.007 0.000 0.264 32 M C 1.349 177.703 176.300 0.090 0.000 1.067 32 M CA 1.655 57.004 55.300 0.081 0.000 1.103 32 M CB -0.343 32.290 32.600 0.056 0.000 1.402 32 M HN 0.306 nan 8.290 nan 0.000 0.444 33 A N 0.530 123.415 122.820 0.108 0.000 2.307 33 A HA 0.620 4.945 4.320 0.007 0.000 0.218 33 A C 1.565 179.195 177.584 0.076 0.000 1.228 33 A CA 0.536 52.627 52.037 0.091 0.000 0.857 33 A CB -0.648 18.413 19.000 0.102 0.000 0.897 33 A HN 1.026 nan 8.150 nan 0.000 0.495 34 A N -2.327 120.545 122.820 0.088 0.000 2.887 34 A HA 0.011 4.335 4.320 0.007 0.000 0.257 34 A C 0.840 178.440 177.584 0.026 0.000 1.372 34 A CA 0.918 52.993 52.037 0.064 0.000 0.879 34 A CB -2.297 16.726 19.000 0.038 0.000 1.082 34 A HN 2.119 nan 8.150 nan 0.000 0.703 35 A N -0.322 122.520 122.820 0.037 0.000 2.362 35 A HA 0.721 5.045 4.320 0.007 0.000 0.276 35 A C 0.672 178.134 177.584 -0.203 0.000 1.153 35 A CA 0.635 52.600 52.037 -0.120 0.000 0.813 35 A CB 0.230 19.162 19.000 -0.114 0.000 1.081 35 A HN 2.188 nan 8.150 nan 0.000 0.507 36 A N 2.403 125.015 122.820 -0.347 0.000 2.331 36 A HA 0.628 4.953 4.320 0.007 0.000 0.283 36 A C -0.867 176.395 177.584 -0.536 0.000 1.142 36 A CA -0.264 51.604 52.037 -0.281 0.000 0.812 36 A CB 0.072 18.961 19.000 -0.186 0.000 1.074 36 A HN 0.819 nan 8.150 nan 0.000 0.497 37 W N 1.081 122.304 121.300 -0.129 0.000 2.915 37 W HA 0.573 5.236 4.660 0.005 0.000 0.337 37 W C 0.111 176.476 176.519 -0.256 0.000 1.102 37 W CA -0.535 56.696 57.345 -0.190 0.000 1.224 37 W CB 1.884 31.218 29.460 -0.211 0.000 1.416 37 W HN 0.624 nan 8.180 nan 0.000 0.503 38 K N 1.959 122.358 120.400 -0.002 0.000 2.206 38 K HA 0.612 4.936 4.320 0.007 0.000 0.264 38 K C -0.956 175.541 176.600 -0.172 0.000 0.967 38 K CA -0.557 55.660 56.287 -0.116 0.000 0.844 38 K CB 1.322 33.764 32.500 -0.097 0.000 1.099 38 K HN 0.389 nan 8.250 nan 0.000 0.441 39 V N 3.457 123.194 119.914 -0.295 0.000 2.546 39 V HA 0.344 4.468 4.120 0.007 0.000 0.284 39 V C 0.962 176.945 176.094 -0.185 0.000 1.050 39 V CA -0.272 61.813 62.300 -0.357 0.000 0.981 39 V CB 1.171 32.587 31.823 -0.677 0.000 0.990 39 V HN 1.021 nan 8.190 nan 0.000 0.474 40 G N 3.369 112.109 108.800 -0.099 0.000 2.940 40 G HA2 0.601 4.566 3.960 0.007 0.000 0.164 40 G HA3 0.601 4.566 3.960 0.007 0.000 0.164 40 G C -0.431 174.512 174.900 0.072 0.000 1.326 40 G CA -1.029 44.055 45.100 -0.026 0.000 1.020 40 G HN 0.550 nan 8.290 nan 0.000 0.586 41 L N 1.893 123.154 121.223 0.064 0.000 2.417 41 L HA 0.275 4.620 4.340 0.007 0.000 0.268 41 L C -1.980 174.948 176.870 0.097 0.000 1.158 41 L CA -1.445 53.446 54.840 0.085 0.000 0.819 41 L CB 1.308 43.380 42.059 0.021 0.000 1.112 41 L HN 0.230 nan 8.230 nan 0.000 0.458 42 P HA 0.091 nan 4.420 nan 0.000 0.271 42 P C 0.149 177.353 177.300 -0.160 0.000 1.216 42 P CA 0.067 63.011 63.100 -0.260 0.000 0.771 42 P CB 0.548 32.015 31.700 -0.388 0.000 0.864 43 I N -1.134 119.333 120.570 -0.171 0.000 4.338 43 I HA 0.400 4.574 4.170 0.007 0.000 0.329 43 I C 0.859 176.920 176.117 -0.093 0.000 1.378 43 I CA -0.360 60.880 61.300 -0.100 0.000 1.170 43 I CB 0.244 38.201 38.000 -0.072 0.000 1.206 43 I HN 0.201 nan 8.210 nan 0.000 0.432 44 G N 2.673 111.389 108.800 -0.141 0.000 2.307 44 G HA2 0.220 4.185 3.960 0.007 0.000 0.271 44 G HA3 0.220 4.185 3.960 0.007 0.000 0.271 44 G C -0.341 174.516 174.900 -0.071 0.000 1.191 44 G CA -0.045 44.995 45.100 -0.102 0.000 1.024 44 G HN 0.448 nan 8.290 nan 0.000 0.441 45 Q N 1.926 121.707 119.800 -0.032 0.000 2.307 45 Q HA 0.470 4.815 4.340 0.007 0.000 0.259 45 Q C 1.066 177.061 176.000 -0.009 0.000 0.998 45 Q CA 0.546 56.340 55.803 -0.016 0.000 0.923 45 Q CB 1.162 29.903 28.738 0.004 0.000 1.196 45 Q HN 1.036 nan 8.270 nan 0.000 0.416 49 G N -1.127 107.688 108.800 0.025 0.000 2.653 49 G HA2 0.465 4.429 3.960 0.007 0.000 0.265 49 G HA3 0.465 4.429 3.960 0.007 0.000 0.265 49 G C 0.090 174.989 174.900 -0.001 0.000 1.237 49 G CA 0.414 45.531 45.100 0.029 0.000 0.946 49 G HN 2.068 nan 8.290 nan 0.000 0.522 50 C N 0.897 120.202 119.300 0.009 0.000 2.192 50 C HA 0.673 5.137 4.460 0.007 0.000 0.337 50 C C -0.062 174.923 174.990 -0.008 0.000 1.103 50 C CA -0.870 58.126 59.018 -0.037 0.000 1.581 50 C CB -2.737 25.007 27.740 0.008 0.000 2.070 50 C HN 0.336 nan 8.230 nan 0.000 0.485 51 I N 6.337 126.831 120.570 -0.126 0.000 2.498 51 I HA 0.494 4.669 4.170 0.007 0.000 0.290 51 I C -0.900 175.102 176.117 -0.192 0.000 1.032 51 I CA -0.430 60.844 61.300 -0.044 0.000 1.073 51 I CB 1.500 39.491 38.000 -0.015 0.000 1.251 51 I HN 0.452 nan 8.210 nan 0.000 0.426 52 Y N 4.610 124.911 120.300 0.002 0.000 2.562 52 Y HA 0.597 5.151 4.550 0.007 0.000 0.343 52 Y C -0.128 175.722 175.900 -0.083 0.000 1.025 52 Y CA -0.988 57.096 58.100 -0.026 0.000 1.082 52 Y CB 1.325 39.788 38.460 0.004 0.000 1.264 52 Y HN 0.283 nan 8.280 nan 0.000 0.478 53 L N 2.101 123.362 121.223 0.064 0.000 2.439 53 L HA 0.618 4.962 4.340 0.007 0.000 0.269 53 L C 0.093 176.923 176.870 -0.067 0.000 1.179 53 L CA -0.166 54.646 54.840 -0.047 0.000 0.828 53 L CB 0.518 42.532 42.059 -0.074 0.000 1.106 53 L HN 0.811 nan 8.230 nan 0.000 0.467 54 A N 1.910 124.659 122.820 -0.118 0.000 2.594 54 A HA 0.768 5.093 4.320 0.007 0.000 0.291 54 A C -1.553 175.990 177.584 -0.070 0.000 1.105 54 A CA -0.430 51.535 52.037 -0.120 0.000 0.694 54 A CB 2.100 20.981 19.000 -0.197 0.000 1.291 54 A HN 0.612 nan 8.150 nan 0.000 0.410 55 D N -0.334 120.087 120.400 0.035 0.000 2.665 55 D HA 0.342 4.986 4.640 0.007 0.000 0.287 55 D C -0.738 175.666 176.300 0.173 0.000 1.266 55 D CA -0.494 53.554 54.000 0.081 0.000 0.830 55 D CB 1.474 42.254 40.800 -0.033 0.000 1.356 55 D HN 0.653 nan 8.370 nan 0.000 0.437 56 M N 1.652 121.240 119.600 -0.021 0.000 2.248 56 M HA 0.104 4.588 4.480 0.007 0.000 0.345 56 M C -0.030 176.150 176.300 -0.200 0.000 1.243 56 M CA -0.133 54.990 55.300 -0.294 0.000 1.090 56 M CB 0.200 32.599 32.600 -0.335 0.000 1.683 56 M HN 0.330 nan 8.290 nan 0.000 0.450 57 N N 2.780 121.335 118.700 -0.243 0.000 2.411 57 N HA 0.111 4.855 4.740 0.007 0.000 0.261 57 N C -1.402 174.023 175.510 -0.142 0.000 1.248 57 N CA 0.505 53.456 53.050 -0.166 0.000 0.885 57 N CB 0.496 38.880 38.487 -0.171 0.000 1.062 57 N HN 0.702 nan 8.380 nan 0.000 0.471 58 S N 1.058 116.694 115.700 -0.106 0.000 2.656 58 S HA 0.616 5.090 4.470 0.007 0.000 0.273 58 S C 1.002 175.560 174.600 -0.070 0.000 1.168 58 S CA -0.211 57.936 58.200 -0.088 0.000 0.817 58 S CB 0.434 63.583 63.200 -0.085 0.000 1.146 58 S HN 0.514 nan 8.310 nan 0.000 0.475 59 S N 0.050 115.714 115.700 -0.059 0.000 2.399 59 S HA 0.106 4.580 4.470 0.007 0.000 0.231 59 S C 0.817 175.390 174.600 -0.045 0.000 1.022 59 S CA 0.986 59.157 58.200 -0.048 0.000 0.983 59 S CB -0.567 62.608 63.200 -0.042 0.000 0.803 59 S HN 0.667 nan 8.310 nan 0.000 0.480 60 E N 2.127 122.299 120.200 -0.047 0.000 2.366 60 E HA 0.301 4.656 4.350 0.007 0.000 0.266 60 E C 0.383 176.955 176.600 -0.047 0.000 1.051 60 E CA -0.109 56.265 56.400 -0.043 0.000 0.884 60 E CB 1.358 31.033 29.700 -0.042 0.000 1.006 60 E HN 0.541 nan 8.360 nan 0.000 0.417 61 S N 0.325 116.000 115.700 -0.041 0.000 2.600 61 S HA 0.173 4.647 4.470 0.007 0.000 0.265 61 S C 0.349 174.922 174.600 -0.046 0.000 1.325 61 S CA -0.917 57.258 58.200 -0.043 0.000 1.002 61 S CB 0.749 63.928 63.200 -0.034 0.000 0.921 61 S HN 0.224 nan 8.310 nan 0.000 0.554 62 V N 2.482 122.365 119.914 -0.051 0.000 2.470 62 V HA 0.476 4.600 4.120 0.007 0.000 0.276 62 V C 1.302 177.369 176.094 -0.044 0.000 1.040 62 V CA 0.203 62.471 62.300 -0.054 0.000 1.008 62 V CB 0.056 31.840 31.823 -0.065 0.000 0.990 62 V HN 1.080 nan 8.190 nan 0.000 0.477 63 G N 3.154 111.928 108.800 -0.043 0.000 2.543 63 G HA2 0.337 4.302 3.960 0.007 0.000 0.290 63 G HA3 0.337 4.302 3.960 0.007 0.000 0.290 63 G C 1.109 175.985 174.900 -0.039 0.000 1.310 63 G CA 0.240 45.321 45.100 -0.031 0.000 1.025 63 G HN 0.827 nan 8.290 nan 0.000 0.502 64 S N -1.065 114.623 115.700 -0.019 0.000 2.453 64 S HA -0.108 4.367 4.470 0.007 0.000 0.231 64 S C 1.325 175.906 174.600 -0.032 0.000 1.005 64 S CA 1.473 59.660 58.200 -0.021 0.000 0.949 64 S CB -0.093 63.118 63.200 0.019 0.000 0.774 64 S HN 0.694 nan 8.310 nan 0.000 0.510 65 D N 1.602 122.012 120.400 0.016 0.000 2.325 65 D HA 0.254 4.898 4.640 0.007 0.000 0.225 65 D C 0.557 176.833 176.300 -0.039 0.000 1.096 65 D CA 0.053 54.112 54.000 0.098 0.000 0.844 65 D CB -0.154 40.727 40.800 0.136 0.000 0.925 65 D HN 0.478 nan 8.370 nan 0.000 0.513 66 A N 2.742 125.481 122.820 -0.135 0.000 2.584 66 A HA 0.102 4.427 4.320 0.007 0.000 0.239 66 A C -1.159 176.301 177.584 -0.206 0.000 1.043 66 A CA -0.602 51.344 52.037 -0.152 0.000 0.756 66 A CB 0.357 19.265 19.000 -0.153 0.000 0.963 66 A HN 0.143 nan 8.150 nan 0.000 0.511 67 P HA 0.115 nan 4.420 nan 0.000 0.240 67 P C -0.109 177.027 177.300 -0.274 0.000 1.190 67 P CA 0.365 63.345 63.100 -0.199 0.000 0.781 67 P CB 0.003 31.595 31.700 -0.180 0.000 0.931 68 C N -0.218 118.926 119.300 -0.259 0.000 2.913 68 C HA 0.702 5.166 4.460 0.007 0.000 0.322 68 C C 0.046 174.887 174.990 -0.248 0.000 1.292 68 C CA -0.609 58.237 59.018 -0.286 0.000 1.649 68 C CB 2.228 29.780 27.740 -0.314 0.000 2.139 68 C HN 0.117 nan 8.230 nan 0.000 0.475 69 V N -0.203 119.568 119.914 -0.238 0.000 2.914 69 V HA 0.885 5.009 4.120 0.007 0.000 0.314 69 V C -0.892 175.108 176.094 -0.157 0.000 1.084 69 V CA -0.562 61.639 62.300 -0.164 0.000 0.963 69 V CB 1.477 33.226 31.823 -0.122 0.000 1.025 69 V HN 0.738 nan 8.190 nan 0.000 0.432 70 V N 3.071 122.942 119.914 -0.072 0.000 2.417 70 V HA 0.597 4.722 4.120 0.007 0.000 0.291 70 V C -0.158 176.021 176.094 0.141 0.000 1.024 70 V CA -0.527 61.758 62.300 -0.025 0.000 0.861 70 V CB 1.414 33.147 31.823 -0.149 0.000 0.985 70 V HN 1.119 nan 8.190 nan 0.000 0.436 71 K N 5.350 125.840 120.400 0.150 0.000 2.213 71 K HA 0.745 5.070 4.320 0.007 0.000 0.270 71 K C -1.302 175.454 176.600 0.259 0.000 1.002 71 K CA -0.561 55.834 56.287 0.180 0.000 0.868 71 K CB 1.616 34.194 32.500 0.131 0.000 1.093 71 K HN 0.627 nan 8.250 nan 0.000 0.454 72 V N 2.383 122.446 119.914 0.248 0.000 2.656 72 V HA 0.574 4.699 4.120 0.007 0.000 0.307 72 V C -0.663 175.548 176.094 0.196 0.000 1.051 72 V CA -0.957 61.486 62.300 0.238 0.000 0.893 72 V CB 1.703 33.582 31.823 0.094 0.000 0.999 72 V HN 0.753 nan 8.190 nan 0.000 0.426 73 E N 2.503 122.857 120.200 0.256 0.000 2.413 73 E HA 0.509 4.864 4.350 0.007 0.000 0.277 73 E C -3.039 173.765 176.600 0.341 0.000 0.958 73 E CA -2.060 54.494 56.400 0.257 0.000 0.779 73 E CB 2.726 32.534 29.700 0.180 0.000 1.278 73 E HN 0.393 nan 8.360 nan 0.000 0.456 74 P HA 0.083 nan 4.420 nan 0.000 0.269 74 P C 0.642 177.940 177.300 -0.002 0.000 1.209 74 P CA 0.225 63.296 63.100 -0.049 0.000 0.776 74 P CB 0.560 32.193 31.700 -0.112 0.000 0.876 75 S N 1.376 117.037 115.700 -0.064 0.000 2.402 75 S HA -0.224 4.250 4.470 0.007 0.000 0.233 75 S C 1.088 175.691 174.600 0.005 0.000 1.030 75 S CA 2.109 60.311 58.200 0.003 0.000 1.003 75 S CB -1.081 62.104 63.200 -0.025 0.000 0.813 75 S HN 0.729 nan 8.310 nan 0.000 0.477 76 D N 0.646 121.029 120.400 -0.029 0.000 2.363 76 D HA -0.008 4.636 4.640 0.007 0.000 0.226 76 D C 0.463 176.766 176.300 0.006 0.000 1.020 76 D CA -0.024 53.960 54.000 -0.027 0.000 0.892 76 D CB -0.451 40.324 40.800 -0.042 0.000 0.900 76 D HN 0.199 nan 8.370 nan 0.000 0.531 77 N N 0.487 119.214 118.700 0.045 0.000 2.452 77 N HA 0.040 4.784 4.740 0.007 0.000 0.266 77 N C 1.251 176.825 175.510 0.107 0.000 1.175 77 N CA 0.233 53.328 53.050 0.074 0.000 0.945 77 N CB 1.286 39.832 38.487 0.099 0.000 1.063 77 N HN 0.265 nan 8.380 nan 0.000 0.472 78 G N 4.782 113.636 108.800 0.090 0.000 2.434 78 G HA2 -0.141 3.824 3.960 0.007 0.000 0.214 78 G HA3 -0.141 3.824 3.960 0.007 0.000 0.214 78 G C -0.916 174.086 174.900 0.170 0.000 1.202 78 G CA 0.446 45.618 45.100 0.119 0.000 0.788 78 G HN 0.559 nan 8.290 nan 0.000 0.539 79 P HA -0.029 nan 4.420 nan 0.000 0.218 79 P C 1.933 179.318 177.300 0.141 0.000 1.149 79 P CA 0.391 63.558 63.100 0.112 0.000 0.817 79 P CB -0.033 31.703 31.700 0.060 0.000 0.785 80 L N -1.943 119.374 121.223 0.157 0.000 2.141 80 L HA -0.076 4.268 4.340 0.007 0.000 0.209 80 L C 2.201 179.176 176.870 0.176 0.000 1.094 80 L CA 1.492 56.432 54.840 0.167 0.000 0.763 80 L CB -1.021 41.138 42.059 0.167 0.000 0.908 80 L HN -0.140 nan 8.230 nan 0.000 0.437 81 F N -0.430 119.568 119.950 0.080 0.000 2.146 81 F HA -0.206 4.327 4.527 0.009 0.000 0.298 81 F C 2.275 178.125 175.800 0.083 0.000 1.096 81 F CA 2.041 60.083 58.000 0.069 0.000 1.275 81 F CB -0.561 38.471 39.000 0.053 0.000 1.008 81 F HN 0.005 nan 8.300 nan 0.000 0.480 82 T N -0.253 114.388 114.554 0.145 0.000 2.708 82 T HA -0.236 4.119 4.350 0.007 0.000 0.266 82 T C 1.822 176.544 174.700 0.037 0.000 1.037 82 T CA 1.723 63.882 62.100 0.098 0.000 1.146 82 T CB -0.376 68.598 68.868 0.176 0.000 0.865 82 T HN 0.413 nan 8.240 nan 0.000 0.435 83 E N 0.262 120.516 120.200 0.090 0.000 2.072 83 E HA -0.115 4.239 4.350 0.007 0.000 0.191 83 E C 2.129 178.842 176.600 0.188 0.000 0.985 83 E CA 0.696 57.200 56.400 0.174 0.000 0.801 83 E CB -0.156 29.699 29.700 0.258 0.000 0.750 83 E HN 0.215 nan 8.360 nan 0.000 0.452 84 L N 1.276 122.532 121.223 0.053 0.000 2.046 84 L HA -0.172 4.172 4.340 0.007 0.000 0.208 84 L C 1.945 178.666 176.870 -0.248 0.000 1.077 84 L CA 1.789 56.593 54.840 -0.061 0.000 0.747 84 L CB -0.365 41.635 42.059 -0.100 0.000 0.896 84 L HN -0.044 nan 8.230 nan 0.000 0.432 85 K N -0.791 119.403 120.400 -0.343 0.000 2.057 85 K HA -0.193 4.132 4.320 0.007 0.000 0.207 85 K C 2.131 178.577 176.600 -0.258 0.000 1.049 85 K CA 1.745 57.828 56.287 -0.342 0.000 0.931 85 K CB -0.968 31.307 32.500 -0.375 0.000 0.714 85 K HN 0.412 nan 8.250 nan 0.000 0.440 86 F N 0.482 120.181 119.950 -0.417 0.000 2.075 86 F HA -0.258 4.275 4.527 0.009 0.000 0.297 86 F C 2.095 177.493 175.800 -0.670 0.000 1.113 86 F CA 1.500 59.022 58.000 -0.797 0.000 1.218 86 F CB -0.656 37.699 39.000 -1.076 0.000 0.984 86 F HN 0.001 nan 8.300 nan 0.000 0.472 87 Y N 0.659 120.572 120.300 -0.645 0.000 2.181 87 Y HA -0.244 4.309 4.550 0.005 0.000 0.288 87 Y C 2.739 178.147 175.900 -0.820 0.000 1.146 87 Y CA 1.847 59.538 58.100 -0.682 0.000 1.164 87 Y CB -0.596 37.669 38.460 -0.325 0.000 0.982 87 Y HN 0.197 nan 8.280 nan 0.000 0.515 88 Q N -0.365 119.003 119.800 -0.720 0.000 2.119 88 Q HA -0.170 4.175 4.340 0.007 0.000 0.201 88 Q C 2.246 178.011 176.000 -0.392 0.000 0.972 88 Q CA 1.206 56.610 55.803 -0.666 0.000 0.847 88 Q CB -0.074 28.352 28.738 -0.520 0.000 0.903 88 Q HN 0.483 nan 8.270 nan 0.000 0.433 89 R N -0.704 119.567 120.500 -0.382 0.000 2.080 89 R HA 0.057 4.402 4.340 0.007 0.000 0.222 89 R C 1.623 177.745 176.300 -0.297 0.000 1.107 89 R CA 1.176 57.123 56.100 -0.255 0.000 0.980 89 R CB 0.126 30.349 30.300 -0.128 0.000 0.879 89 R HN 0.095 nan 8.270 nan 0.000 0.439 90 A N -0.375 122.095 122.820 -0.584 0.000 2.358 90 A HA 0.397 4.721 4.320 0.007 0.000 0.223 90 A C 1.057 178.286 177.584 -0.592 0.000 1.218 90 A CA 0.243 51.882 52.037 -0.664 0.000 0.942 90 A CB 0.824 19.275 19.000 -0.915 0.000 1.005 90 A HN 0.211 nan 8.150 nan 0.000 0.514 91 A N 0.420 122.911 122.820 -0.549 0.000 2.749 91 A HA 0.420 4.744 4.320 0.007 0.000 0.299 91 A C 0.083 177.591 177.584 -0.127 0.000 1.105 91 A CA -0.391 51.482 52.037 -0.274 0.000 0.987 91 A CB -0.267 18.648 19.000 -0.142 0.000 1.180 91 A HN 0.269 nan 8.150 nan 0.000 0.528 92 K N 0.915 121.239 120.400 -0.126 0.000 2.350 92 K HA 0.201 4.526 4.320 0.007 0.000 0.279 92 K C -1.854 174.670 176.600 -0.128 0.000 1.027 92 K CA -1.609 54.633 56.287 -0.074 0.000 0.969 92 K CB 0.965 33.446 32.500 -0.033 0.000 0.954 92 K HN 0.011 nan 8.250 nan 0.000 0.474 93 P HA -0.289 nan 4.420 nan 0.000 0.216 93 P C 1.096 178.361 177.300 -0.059 0.000 1.154 93 P CA 1.393 64.357 63.100 -0.227 0.000 0.865 93 P CB 0.182 31.663 31.700 -0.366 0.000 0.789 94 E N 0.277 120.465 120.200 -0.019 0.000 2.150 94 E HA -0.232 4.122 4.350 0.007 0.000 0.193 94 E C 2.037 178.670 176.600 0.054 0.000 0.985 94 E CA 1.210 57.629 56.400 0.032 0.000 0.814 94 E CB -1.033 28.692 29.700 0.040 0.000 0.752 94 E HN 0.324 nan 8.360 nan 0.000 0.466 95 Q N 0.481 120.307 119.800 0.042 0.000 2.050 95 Q HA -0.083 4.261 4.340 0.007 0.000 0.202 95 Q C 2.432 178.512 176.000 0.134 0.000 0.980 95 Q CA 1.710 57.569 55.803 0.094 0.000 0.840 95 Q CB -0.045 28.718 28.738 0.042 0.000 0.898 95 Q HN 0.371 nan 8.270 nan 0.000 0.424 96 I N 0.233 120.809 120.570 0.010 0.000 2.233 96 I HA -0.270 3.905 4.170 0.007 0.000 0.243 96 I C 2.409 178.549 176.117 0.039 0.000 1.093 96 I CA 0.752 61.989 61.300 -0.105 0.000 1.380 96 I CB -0.210 37.672 38.000 -0.197 0.000 1.067 96 I HN 0.246 nan 8.210 nan 0.000 0.413 97 Q N 0.721 120.560 119.800 0.064 0.000 2.124 97 Q HA -0.237 4.108 4.340 0.007 0.000 0.202 97 Q C 2.123 178.192 176.000 0.116 0.000 0.977 97 Q CA 1.461 57.318 55.803 0.091 0.000 0.850 97 Q CB -0.365 28.423 28.738 0.084 0.000 0.901 97 Q HN 0.449 nan 8.270 nan 0.000 0.429 98 K N -0.182 120.300 120.400 0.138 0.000 2.057 98 K HA -0.159 4.165 4.320 0.007 0.000 0.207 98 K C 1.871 178.585 176.600 0.190 0.000 1.049 98 K CA 1.068 57.442 56.287 0.144 0.000 0.931 98 K CB -0.219 32.371 32.500 0.150 0.000 0.714 98 K HN 0.296 nan 8.250 nan 0.000 0.440 99 W N 1.541 122.884 121.300 0.072 0.000 2.355 99 W HA -0.193 4.478 4.660 0.020 0.000 0.309 99 W C 1.556 178.088 176.519 0.022 0.000 1.206 99 W CA 1.298 58.698 57.345 0.091 0.000 1.284 99 W CB -0.360 29.215 29.460 0.191 0.000 1.145 99 W HN 0.051 nan 8.180 nan 0.000 0.502 100 I N 0.477 121.190 120.570 0.239 0.000 2.163 100 I HA -0.374 3.800 4.170 0.007 0.000 0.243 100 I C 2.880 179.015 176.117 0.029 0.000 1.085 100 I CA 1.620 62.987 61.300 0.112 0.000 1.347 100 I CB -0.678 37.378 38.000 0.093 0.000 1.044 100 I HN -0.086 nan 8.210 nan 0.000 0.408 101 R N 0.364 120.886 120.500 0.036 0.000 2.070 101 R HA -0.188 4.157 4.340 0.007 0.000 0.232 101 R C 2.537 178.816 176.300 -0.036 0.000 1.138 101 R CA 2.514 58.621 56.100 0.011 0.000 0.936 101 R CB -0.509 29.809 30.300 0.030 0.000 0.839 101 R HN 0.517 nan 8.270 nan 0.000 0.429 102 T N -0.612 113.902 114.554 -0.067 0.000 2.746 102 T HA -0.078 4.276 4.350 0.007 0.000 0.267 102 T C 1.747 176.327 174.700 -0.200 0.000 1.039 102 T CA 0.771 62.795 62.100 -0.126 0.000 1.142 102 T CB -0.175 68.606 68.868 -0.145 0.000 0.866 102 T HN 0.105 nan 8.240 nan 0.000 0.444 103 R N 1.445 121.764 120.500 -0.301 0.000 2.313 103 R HA 0.181 4.525 4.340 0.007 0.000 0.199 103 R C 0.535 176.748 176.300 -0.145 0.000 0.958 103 R CA 0.042 55.958 56.100 -0.307 0.000 1.047 103 R CB -0.511 29.491 30.300 -0.496 0.000 0.955 103 R HN 0.544 nan 8.270 nan 0.000 0.481 104 K N 0.803 121.148 120.400 -0.092 0.000 3.150 104 K HA -0.180 4.145 4.320 0.007 0.000 0.267 104 K C -0.329 176.259 176.600 -0.020 0.000 1.028 104 K CA 0.625 56.888 56.287 -0.040 0.000 0.753 104 K CB -2.284 30.195 32.500 -0.034 0.000 1.288 104 K HN 0.242 nan 8.250 nan 0.000 0.473 105 L N 0.186 121.401 121.223 -0.013 0.000 2.399 105 L HA 0.220 4.565 4.340 0.007 0.000 0.265 105 L C 1.934 178.829 176.870 0.041 0.000 1.089 105 L CA -0.586 54.256 54.840 0.003 0.000 0.802 105 L CB 0.623 42.675 42.059 -0.013 0.000 1.180 105 L HN 0.030 nan 8.230 nan 0.000 0.454 106 K N 0.881 121.327 120.400 0.078 0.000 2.116 106 K HA -0.013 4.312 4.320 0.007 0.000 0.203 106 K C -0.419 176.318 176.600 0.229 0.000 1.052 106 K CA 1.203 57.575 56.287 0.142 0.000 0.952 106 K CB 0.249 32.850 32.500 0.168 0.000 0.729 106 K HN 0.580 nan 8.250 nan 0.000 0.446 107 Y N -2.363 117.940 120.300 0.006 0.000 2.788 107 Y HA 0.538 5.092 4.550 0.007 0.000 0.335 107 Y C -2.145 173.718 175.900 -0.062 0.000 1.287 107 Y CA -1.782 56.315 58.100 -0.005 0.000 1.068 107 Y CB 1.013 39.475 38.460 0.003 0.000 1.340 107 Y HN -0.226 nan 8.280 nan 0.000 0.449 108 L N 1.977 122.890 121.223 -0.517 0.000 2.439 108 L HA 0.737 5.081 4.340 0.007 0.000 0.270 108 L C 0.276 176.716 176.870 -0.716 0.000 0.972 108 L CA -0.148 54.291 54.840 -0.668 0.000 0.836 108 L CB 2.167 43.977 42.059 -0.416 0.000 1.255 108 L HN 0.995 nan 8.230 nan 0.000 0.404 109 G N 4.407 112.688 108.800 -0.865 0.000 3.352 109 G HA2 0.261 4.225 3.960 0.007 0.000 0.236 109 G HA3 0.261 4.225 3.960 0.007 0.000 0.236 109 G C -0.226 174.497 174.900 -0.295 0.000 1.324 109 G CA 0.014 44.616 45.100 -0.830 0.000 1.404 109 G HN 0.368 nan 8.290 nan 0.000 0.542 110 V N 1.416 121.260 119.914 -0.116 0.000 2.370 110 V HA 0.261 4.385 4.120 0.007 0.000 0.279 110 V C -2.020 174.359 176.094 0.474 0.000 1.029 110 V CA -1.933 60.457 62.300 0.150 0.000 0.870 110 V CB 2.001 33.761 31.823 -0.105 0.000 0.984 110 V HN 0.084 nan 8.190 nan 0.000 0.451 111 P HA 0.198 nan 4.420 nan 0.000 0.271 111 P C -0.456 177.114 177.300 0.451 0.000 1.216 111 P CA -0.250 63.293 63.100 0.739 0.000 0.776 111 P CB 0.549 32.745 31.700 0.828 0.000 0.881 112 K N 2.006 122.550 120.400 0.240 0.000 2.218 112 K HA 0.189 4.514 4.320 0.007 0.000 0.276 112 K C -0.393 175.989 176.600 -0.363 0.000 1.022 112 K CA -0.359 55.865 56.287 -0.105 0.000 0.946 112 K CB 0.334 32.670 32.500 -0.273 0.000 1.000 112 K HN 0.437 nan 8.250 nan 0.000 0.468 113 Y N 1.606 121.567 120.300 -0.566 0.000 2.350 113 Y HA 0.112 4.665 4.550 0.005 0.000 0.340 113 Y C -0.449 175.032 175.900 -0.697 0.000 1.006 113 Y CA -0.513 57.281 58.100 -0.510 0.000 1.166 113 Y CB 0.466 38.781 38.460 -0.241 0.000 1.168 113 Y HN 0.663 nan 8.280 nan 0.000 0.502 114 W N 3.683 124.598 121.300 -0.642 0.000 2.975 114 W HA 0.551 5.215 4.660 0.006 0.000 0.316 114 W C 0.518 176.752 176.519 -0.475 0.000 1.131 114 W CA 0.432 57.528 57.345 -0.414 0.000 1.624 114 W CB 0.933 30.275 29.460 -0.198 0.000 1.038 114 W HN 0.960 nan 8.180 nan 0.000 0.571 115 G N -0.193 108.100 108.800 -0.845 0.000 2.347 115 G HA2 0.369 4.333 3.960 0.007 0.000 0.303 115 G HA3 0.369 4.333 3.960 0.007 0.000 0.303 115 G C -1.692 173.048 174.900 -0.268 0.000 1.481 115 G CA -0.525 44.319 45.100 -0.425 0.000 0.914 115 G HN -0.154 nan 8.290 nan 0.000 0.638 116 S N -1.379 114.272 115.700 -0.082 0.000 2.550 116 S HA 0.968 5.442 4.470 0.007 0.000 0.270 116 S C 0.167 174.489 174.600 -0.464 0.000 1.145 116 S CA 0.716 58.782 58.200 -0.222 0.000 0.852 116 S CB 1.610 64.845 63.200 0.058 0.000 1.119 116 S HN 2.360 nan 8.310 nan 0.000 0.465 117 G N 1.267 109.418 108.800 -1.081 0.000 2.650 117 G HA2 0.601 4.565 3.960 0.007 0.000 0.310 117 G HA3 0.601 4.565 3.960 0.007 0.000 0.310 117 G C -2.281 172.298 174.900 -0.534 0.000 1.270 117 G CA -0.612 44.017 45.100 -0.784 0.000 0.810 117 G HN 0.746 nan 8.290 nan 0.000 0.493 118 L N 0.533 121.752 121.223 -0.007 0.000 2.381 118 L HA 0.608 4.952 4.340 0.007 0.000 0.268 118 L C -0.816 176.361 176.870 0.512 0.000 0.997 118 L CA -0.942 54.042 54.840 0.240 0.000 0.818 118 L CB 2.534 44.682 42.059 0.148 0.000 1.310 118 L HN 0.722 nan 8.230 nan 0.000 0.416 119 H N 2.197 121.525 119.070 0.430 0.000 2.771 119 H HA 0.369 4.930 4.556 0.007 0.000 0.361 119 H C -1.858 173.666 175.328 0.327 0.000 1.108 119 H CA -0.641 55.648 56.048 0.400 0.000 1.201 119 H CB 2.507 32.571 29.762 0.503 0.000 1.681 119 H HN 0.577 nan 8.280 nan 0.000 0.534 120 D N 3.638 123.858 120.400 -0.299 0.000 2.192 120 D HA 0.264 4.908 4.640 0.007 0.000 0.246 120 D C -0.386 175.738 176.300 -0.293 0.000 1.042 120 D CA -0.402 53.510 54.000 -0.146 0.000 0.847 120 D CB 2.387 43.148 40.800 -0.065 0.000 1.186 120 D HN 0.322 nan 8.370 nan 0.000 0.461 121 K N 2.161 122.582 120.400 0.035 0.000 2.637 121 K HA 0.109 4.434 4.320 0.007 0.000 0.248 121 K C -0.841 175.832 176.600 0.122 0.000 0.971 121 K CA -0.483 55.830 56.287 0.043 0.000 0.858 121 K CB 0.752 33.246 32.500 -0.011 0.000 1.170 121 K HN 0.315 nan 8.250 nan 0.000 0.443 122 N N 2.592 121.326 118.700 0.056 0.000 2.740 122 N HA -0.229 4.515 4.740 0.007 0.000 0.248 122 N C 0.608 176.147 175.510 0.048 0.000 1.062 122 N CA 1.490 54.570 53.050 0.051 0.000 0.704 122 N CB -1.236 37.287 38.487 0.059 0.000 0.968 122 N HN 1.128 nan 8.380 nan 0.000 0.547 123 G N -2.298 106.522 108.800 0.033 0.000 2.417 123 G HA2 -0.325 3.640 3.960 0.007 0.000 0.233 123 G HA3 -0.325 3.640 3.960 0.007 0.000 0.233 123 G C 0.333 175.236 174.900 0.005 0.000 1.103 123 G CA 1.507 46.616 45.100 0.016 0.000 0.647 123 G HN 1.063 nan 8.290 nan 0.000 0.512 124 K N 0.681 121.090 120.400 0.015 0.000 2.295 124 K HA 0.761 5.086 4.320 0.007 0.000 0.270 124 K C 0.432 176.954 176.600 -0.129 0.000 1.011 124 K CA 0.779 57.015 56.287 -0.085 0.000 0.953 124 K CB 1.008 33.433 32.500 -0.124 0.000 0.956 124 K HN 1.380 nan 8.250 nan 0.000 0.477 125 S N 0.738 116.289 115.700 -0.247 0.000 2.489 125 S HA 0.716 5.190 4.470 0.007 0.000 0.291 125 S C -1.325 173.064 174.600 -0.352 0.000 1.151 125 S CA -0.458 57.649 58.200 -0.155 0.000 1.082 125 S CB -0.036 63.125 63.200 -0.065 0.000 1.019 125 S HN 0.444 nan 8.310 nan 0.000 0.492 126 Y N 2.032 122.398 120.300 0.110 0.000 2.462 126 Y HA 0.515 5.069 4.550 0.007 0.000 0.346 126 Y C 0.347 176.375 175.900 0.214 0.000 0.976 126 Y CA -0.960 57.230 58.100 0.151 0.000 1.044 126 Y CB 1.413 39.968 38.460 0.158 0.000 1.230 126 Y HN 0.552 nan 8.280 nan 0.000 0.455 127 R N 3.612 124.307 120.500 0.325 0.000 2.346 127 R HA 0.551 4.895 4.340 0.007 0.000 0.311 127 R C -1.643 174.851 176.300 0.323 0.000 0.983 127 R CA -0.513 55.731 56.100 0.240 0.000 0.880 127 R CB 0.597 30.995 30.300 0.165 0.000 1.100 127 R HN 0.654 nan 8.270 nan 0.000 0.453 128 F N 2.089 122.164 119.950 0.208 0.000 2.577 128 F HA 0.642 5.174 4.527 0.007 0.000 0.318 128 F C -1.169 174.692 175.800 0.103 0.000 1.065 128 F CA -1.315 56.790 58.000 0.175 0.000 0.929 128 F CB 1.591 40.727 39.000 0.227 0.000 1.237 128 F HN 0.231 nan 8.300 nan 0.000 0.468 129 M N 4.284 124.034 119.600 0.251 0.000 2.393 129 M HA 0.478 4.963 4.480 0.007 0.000 0.299 129 M C -1.442 174.865 176.300 0.013 0.000 1.103 129 M CA -0.756 54.604 55.300 0.101 0.000 0.910 129 M CB 2.432 35.086 32.600 0.091 0.000 1.659 129 M HN 0.431 nan 8.290 nan 0.000 0.445 130 I N 3.615 124.077 120.570 -0.179 0.000 2.336 130 I HA 0.559 4.733 4.170 0.007 0.000 0.292 130 I C -0.390 175.588 176.117 -0.231 0.000 0.991 130 I CA -0.092 60.969 61.300 -0.398 0.000 1.227 130 I CB 0.907 38.288 38.000 -1.033 0.000 1.366 130 I HN 0.843 nan 8.210 nan 0.000 0.466 131 M N 3.267 122.775 119.600 -0.153 0.000 2.704 131 M HA 0.379 4.863 4.480 0.007 0.000 0.284 131 M C -0.745 175.528 176.300 -0.045 0.000 1.275 131 M CA -0.918 54.352 55.300 -0.049 0.000 0.811 131 M CB 2.026 34.508 32.600 -0.197 0.000 1.741 131 M HN 0.332 nan 8.290 nan 0.000 0.458 132 D N 1.930 122.296 120.400 -0.057 0.000 2.443 132 D HA 0.062 4.706 4.640 0.007 0.000 0.239 132 D C -0.323 175.516 176.300 -0.767 0.000 1.136 132 D CA 0.350 54.136 54.000 -0.356 0.000 0.879 132 D CB 0.684 41.209 40.800 -0.459 0.000 1.195 132 D HN 0.246 nan 8.370 nan 0.000 0.443 133 R N 2.205 122.310 120.500 -0.658 0.000 2.357 133 R HA 0.295 4.639 4.340 0.007 0.000 0.296 133 R C -1.064 174.818 176.300 -0.697 0.000 1.052 133 R CA -0.175 55.574 56.100 -0.585 0.000 0.988 133 R CB 0.239 30.289 30.300 -0.417 0.000 1.025 133 R HN 0.206 nan 8.270 nan 0.000 0.469 134 F N 0.131 120.024 119.950 -0.095 0.000 2.618 134 F HA 0.523 5.053 4.527 0.005 0.000 0.332 134 F C 1.238 177.065 175.800 0.045 0.000 1.061 134 F CA -0.502 57.482 58.000 -0.028 0.000 0.974 134 F CB 1.120 40.104 39.000 -0.027 0.000 1.310 134 F HN 0.621 nan 8.300 nan 0.000 0.491 135 G N -0.541 108.482 108.800 0.371 0.000 2.783 135 G HA2 0.296 4.260 3.960 0.007 0.000 0.182 135 G HA3 0.296 4.260 3.960 0.007 0.000 0.182 135 G C -0.270 174.745 174.900 0.192 0.000 1.516 135 G CA -0.293 44.992 45.100 0.308 0.000 1.079 135 G HN 0.585 nan 8.290 nan 0.000 0.573 136 S N -0.065 115.717 115.700 0.136 0.000 2.579 136 S HA 0.286 4.760 4.470 0.007 0.000 0.275 136 S C 0.026 174.671 174.600 0.075 0.000 1.345 136 S CA -0.053 58.204 58.200 0.095 0.000 1.031 136 S CB 0.273 63.518 63.200 0.074 0.000 0.892 136 S HN 0.618 nan 8.310 nan 0.000 0.529 137 D N 2.538 122.979 120.400 0.068 0.000 2.329 137 D HA 0.178 4.822 4.640 0.007 0.000 0.246 137 D C 1.199 177.529 176.300 0.050 0.000 1.111 137 D CA -0.561 53.469 54.000 0.050 0.000 0.941 137 D CB 0.377 41.212 40.800 0.059 0.000 1.169 137 D HN 0.440 nan 8.370 nan 0.000 0.441 138 L N -0.329 120.910 121.223 0.027 0.000 2.217 138 L HA -0.120 4.224 4.340 0.007 0.000 0.211 138 L C 2.287 179.233 176.870 0.127 0.000 1.107 138 L CA 0.788 55.665 54.840 0.061 0.000 0.783 138 L CB -0.413 41.607 42.059 -0.065 0.000 0.919 138 L HN 0.537 nan 8.230 nan 0.000 0.442 139 Q N 0.901 120.751 119.800 0.082 0.000 2.084 139 Q HA -0.209 4.135 4.340 0.007 0.000 0.202 139 Q C 2.068 178.150 176.000 0.137 0.000 0.978 139 Q CA 1.750 57.617 55.803 0.107 0.000 0.844 139 Q CB 0.026 28.825 28.738 0.101 0.000 0.898 139 Q HN 0.309 nan 8.270 nan 0.000 0.426 140 K N -0.394 120.068 120.400 0.103 0.000 2.026 140 K HA -0.105 4.219 4.320 0.007 0.000 0.208 140 K C 2.121 178.770 176.600 0.082 0.000 1.048 140 K CA 1.566 57.902 56.287 0.082 0.000 0.929 140 K CB -0.228 32.313 32.500 0.067 0.000 0.713 140 K HN 0.263 nan 8.250 nan 0.000 0.439 141 I N -0.016 120.624 120.570 0.117 0.000 2.252 141 I HA -0.282 3.893 4.170 0.007 0.000 0.245 141 I C 2.382 178.574 176.117 0.127 0.000 1.102 141 I CA 1.079 62.465 61.300 0.142 0.000 1.385 141 I CB -0.295 37.819 38.000 0.190 0.000 1.064 141 I HN 0.119 nan 8.210 nan 0.000 0.414 142 Y N 1.916 122.155 120.300 -0.100 0.000 2.097 142 Y HA -0.285 4.269 4.550 0.008 0.000 0.282 142 Y C 2.440 178.172 175.900 -0.281 0.000 1.152 142 Y CA 1.867 59.656 58.100 -0.519 0.000 1.136 142 Y CB -0.248 37.831 38.460 -0.635 0.000 0.975 142 Y HN 0.148 nan 8.280 nan 0.000 0.498 143 E N -0.224 119.923 120.200 -0.089 0.000 2.110 143 E HA -0.171 4.183 4.350 0.007 0.000 0.193 143 E C 2.246 178.769 176.600 -0.130 0.000 0.988 143 E CA 0.894 57.218 56.400 -0.126 0.000 0.804 143 E CB -0.296 29.407 29.700 0.005 0.000 0.745 143 E HN 0.575 nan 8.360 nan 0.000 0.458 144 A N 1.178 123.955 122.820 -0.072 0.000 2.066 144 A HA -0.104 4.220 4.320 0.007 0.000 0.218 144 A C 1.700 179.240 177.584 -0.073 0.000 1.157 144 A CA 0.945 52.953 52.037 -0.049 0.000 0.670 144 A CB -0.122 18.875 19.000 -0.006 0.000 0.804 144 A HN 0.061 nan 8.150 nan 0.000 0.453 145 N N -0.429 118.197 118.700 -0.124 0.000 2.376 145 N HA 0.343 5.087 4.740 0.007 0.000 0.249 145 N C 0.334 175.717 175.510 -0.211 0.000 1.140 145 N CA 0.617 53.592 53.050 -0.124 0.000 0.870 145 N CB -0.303 38.147 38.487 -0.063 0.000 1.124 145 N HN 0.571 nan 8.380 nan 0.000 0.505 146 A N 1.029 123.717 122.820 -0.220 0.000 2.791 146 A HA -0.255 4.070 4.320 0.007 0.000 0.292 146 A C 0.523 177.886 177.584 -0.369 0.000 1.487 146 A CA 1.102 53.004 52.037 -0.225 0.000 0.760 146 A CB -2.276 16.641 19.000 -0.139 0.000 1.031 146 A HN 0.518 nan 8.150 nan 0.000 0.503 147 K N -2.295 117.712 120.400 -0.654 0.000 3.096 147 K HA -0.222 4.103 4.320 0.007 0.000 0.266 147 K C -0.141 175.834 176.600 -1.042 0.000 1.043 147 K CA 1.525 57.079 56.287 -1.221 0.000 0.758 147 K CB -0.820 31.286 32.500 -0.657 0.000 1.260 147 K HN 0.758 nan 8.250 nan 0.000 0.481 148 R N -0.011 120.010 120.500 -0.798 0.000 2.626 148 R HA 0.497 4.842 4.340 0.007 0.000 0.274 148 R C -0.944 175.260 176.300 -0.160 0.000 1.031 148 R CA -0.649 55.276 56.100 -0.292 0.000 0.898 148 R CB 0.944 31.176 30.300 -0.114 0.000 1.222 148 R HN -0.057 nan 8.270 nan 0.000 0.455 149 F N 0.254 120.294 119.950 0.150 0.000 2.540 149 F HA 0.357 4.889 4.527 0.009 0.000 0.317 149 F C 0.908 176.774 175.800 0.111 0.000 1.104 149 F CA -1.013 57.055 58.000 0.113 0.000 0.913 149 F CB 1.901 40.969 39.000 0.113 0.000 1.170 149 F HN 0.493 nan 8.300 nan 0.000 0.450 150 S N 2.291 118.150 115.700 0.266 0.000 2.584 150 S HA 0.237 4.711 4.470 0.007 0.000 0.270 150 S C 1.448 176.141 174.600 0.156 0.000 1.346 150 S CA -0.533 57.765 58.200 0.164 0.000 1.018 150 S CB 0.950 64.210 63.200 0.099 0.000 0.899 150 S HN 0.799 nan 8.310 nan 0.000 0.542 151 R N 0.899 121.474 120.500 0.125 0.000 2.103 151 R HA -0.177 4.168 4.340 0.007 0.000 0.242 151 R C 2.186 178.527 176.300 0.069 0.000 1.142 151 R CA 1.932 58.093 56.100 0.102 0.000 0.960 151 R CB -0.402 29.939 30.300 0.070 0.000 0.858 151 R HN 0.771 nan 8.270 nan 0.000 0.439 152 K N -0.297 120.131 120.400 0.047 0.000 2.026 152 K HA -0.089 4.235 4.320 0.007 0.000 0.208 152 K C 1.789 178.388 176.600 -0.002 0.000 1.048 152 K CA 2.405 58.704 56.287 0.020 0.000 0.929 152 K CB -0.552 31.955 32.500 0.012 0.000 0.713 152 K HN 0.113 nan 8.250 nan 0.000 0.439 153 T N 0.287 114.831 114.554 -0.017 0.000 2.708 153 T HA -0.113 4.242 4.350 0.007 0.000 0.266 153 T C 1.836 176.471 174.700 -0.108 0.000 1.037 153 T CA 1.639 63.669 62.100 -0.118 0.000 1.146 153 T CB -0.355 68.398 68.868 -0.191 0.000 0.865 153 T HN 0.017 nan 8.240 nan 0.000 0.435 154 V N 1.459 121.395 119.914 0.037 0.000 2.343 154 V HA -0.124 4.001 4.120 0.007 0.000 0.247 154 V C 2.483 178.641 176.094 0.106 0.000 1.051 154 V CA 1.510 63.911 62.300 0.170 0.000 1.036 154 V CB -0.698 31.313 31.823 0.313 0.000 0.654 154 V HN 0.416 nan 8.190 nan 0.000 0.451 155 L N -0.685 120.572 121.223 0.057 0.000 2.056 155 L HA -0.159 4.185 4.340 0.007 0.000 0.207 155 L C 2.772 179.653 176.870 0.018 0.000 1.078 155 L CA 1.256 56.115 54.840 0.032 0.000 0.749 155 L CB -0.613 41.461 42.059 0.025 0.000 0.901 155 L HN 0.297 nan 8.230 nan 0.000 0.433 156 Q N -0.036 119.762 119.800 -0.002 0.000 2.079 156 Q HA -0.128 4.216 4.340 0.007 0.000 0.200 156 Q C 2.391 178.380 176.000 -0.020 0.000 0.974 156 Q CA 1.418 57.213 55.803 -0.013 0.000 0.840 156 Q CB -0.303 28.414 28.738 -0.035 0.000 0.898 156 Q HN 0.521 nan 8.270 nan 0.000 0.430 157 L N 0.236 121.428 121.223 -0.052 0.000 2.017 157 L HA -0.179 4.165 4.340 0.007 0.000 0.208 157 L C 2.435 179.323 176.870 0.030 0.000 1.073 157 L CA 1.201 56.006 54.840 -0.059 0.000 0.745 157 L CB -0.449 41.508 42.059 -0.170 0.000 0.894 157 L HN 0.102 nan 8.230 nan 0.000 0.432 158 S N -0.042 115.702 115.700 0.073 0.000 2.382 158 S HA -0.113 4.361 4.470 0.007 0.000 0.228 158 S C 1.971 176.594 174.600 0.038 0.000 1.027 158 S CA 1.062 59.296 58.200 0.058 0.000 0.991 158 S CB -0.278 62.922 63.200 0.000 0.000 0.823 158 S HN 0.273 nan 8.310 nan 0.000 0.469 159 L N 0.962 122.205 121.223 0.033 0.000 2.083 159 L HA -0.100 4.245 4.340 0.007 0.000 0.209 159 L C 2.681 179.561 176.870 0.017 0.000 1.083 159 L CA 1.016 55.878 54.840 0.037 0.000 0.752 159 L CB -0.350 41.729 42.059 0.034 0.000 0.899 159 L HN 0.188 nan 8.230 nan 0.000 0.433 160 R N -0.096 120.404 120.500 0.000 0.000 2.119 160 R HA 0.025 4.369 4.340 0.007 0.000 0.222 160 R C 2.145 178.399 176.300 -0.077 0.000 1.088 160 R CA 1.051 57.119 56.100 -0.053 0.000 0.984 160 R CB -0.509 29.791 30.300 -0.001 0.000 0.884 160 R HN 0.385 nan 8.270 nan 0.000 0.447 161 I N 0.990 121.545 120.570 -0.026 0.000 2.315 161 I HA -0.233 3.942 4.170 0.007 0.000 0.248 161 I C 2.267 178.375 176.117 -0.015 0.000 1.117 161 I CA 1.025 62.310 61.300 -0.025 0.000 1.404 161 I CB -0.267 37.745 38.000 0.020 0.000 1.071 161 I HN 0.021 nan 8.210 nan 0.000 0.419 162 L N 0.251 121.494 121.223 0.033 0.000 2.083 162 L HA -0.240 4.105 4.340 0.007 0.000 0.209 162 L C 2.094 178.971 176.870 0.012 0.000 1.083 162 L CA 1.188 56.079 54.840 0.085 0.000 0.752 162 L CB -0.673 41.480 42.059 0.157 0.000 0.899 162 L HN 0.291 nan 8.230 nan 0.000 0.433 163 D N 0.265 120.652 120.400 -0.023 0.000 2.097 163 D HA -0.143 4.502 4.640 0.007 0.000 0.197 163 D C 2.257 178.510 176.300 -0.079 0.000 0.984 163 D CA 1.255 55.235 54.000 -0.034 0.000 0.826 163 D CB -0.078 40.669 40.800 -0.088 0.000 0.973 163 D HN 0.292 nan 8.370 nan 0.000 0.460 164 I N 0.635 121.125 120.570 -0.133 0.000 2.142 164 I HA -0.243 3.931 4.170 0.007 0.000 0.240 164 I C 2.479 178.522 176.117 -0.124 0.000 1.078 164 I CA 0.790 62.010 61.300 -0.133 0.000 1.343 164 I CB -0.209 37.719 38.000 -0.121 0.000 1.046 164 I HN -0.033 nan 8.210 nan 0.000 0.405 165 L N 0.235 121.346 121.223 -0.186 0.000 2.017 165 L HA -0.233 4.111 4.340 0.007 0.000 0.208 165 L C 2.639 179.114 176.870 -0.658 0.000 1.073 165 L CA 1.573 56.158 54.840 -0.424 0.000 0.745 165 L CB -0.670 41.227 42.059 -0.271 0.000 0.894 165 L HN 0.324 nan 8.230 nan 0.000 0.432 166 E N -0.254 119.635 120.200 -0.518 0.000 2.058 166 E HA -0.310 4.044 4.350 0.007 0.000 0.194 166 E C 2.207 178.627 176.600 -0.300 0.000 0.997 166 E CA 1.683 57.627 56.400 -0.761 0.000 0.801 166 E CB -0.254 29.011 29.700 -0.724 0.000 0.746 166 E HN 0.422 nan 8.360 nan 0.000 0.450 167 Y N 1.676 121.746 120.300 -0.384 0.000 2.070 167 Y HA -0.244 4.306 4.550 0.001 0.000 0.280 167 Y C 2.201 177.929 175.900 -0.287 0.000 1.148 167 Y CA 2.411 60.090 58.100 -0.702 0.000 1.125 167 Y CB -0.411 37.498 38.460 -0.919 0.000 0.975 167 Y HN 0.239 nan 8.280 nan 0.000 0.492 168 I N -2.230 118.278 120.570 -0.103 0.000 2.315 168 I HA -0.252 3.922 4.170 0.007 0.000 0.248 168 I C 2.050 178.329 176.117 0.269 0.000 1.117 168 I CA 1.964 63.325 61.300 0.101 0.000 1.404 168 I CB -0.964 37.205 38.000 0.281 0.000 1.071 168 I HN 0.247 nan 8.210 nan 0.000 0.419 169 H N 0.873 120.028 119.070 0.143 0.000 2.353 169 H HA -0.057 4.503 4.556 0.008 0.000 0.300 169 H C 1.797 177.255 175.328 0.217 0.000 1.090 169 H CA 1.019 57.213 56.048 0.244 0.000 1.327 169 H CB 0.108 29.987 29.762 0.195 0.000 1.383 169 H HN 0.362 nan 8.280 nan 0.000 0.508 170 E N 0.599 120.891 120.200 0.153 0.000 2.347 170 E HA -0.086 4.268 4.350 0.007 0.000 0.196 170 E C 0.522 176.950 176.600 -0.288 0.000 1.008 170 E CA 0.872 57.265 56.400 -0.012 0.000 0.852 170 E CB 0.013 29.720 29.700 0.011 0.000 0.783 170 E HN 0.656 nan 8.360 nan 0.000 0.505 171 H N 0.267 119.223 119.070 -0.190 0.000 2.488 171 H HA 0.185 4.743 4.556 0.002 0.000 0.294 171 H C -0.145 175.159 175.328 -0.039 0.000 1.088 171 H CA -0.003 55.924 56.048 -0.202 0.000 1.086 171 H CB 0.072 29.575 29.762 -0.431 0.000 1.569 171 H HN 0.091 nan 8.280 nan 0.000 0.548 172 E N -1.721 118.456 120.200 -0.039 0.000 3.496 172 E HA -0.275 4.080 4.350 0.007 0.000 0.300 172 E C -0.877 175.559 176.600 -0.273 0.000 0.877 172 E CA 0.549 56.743 56.400 -0.343 0.000 1.050 172 E CB -1.563 27.843 29.700 -0.491 0.000 1.532 172 E HN 0.474 nan 8.360 nan 0.000 0.447 173 Y N -0.509 119.947 120.300 0.259 0.000 2.524 173 Y HA 0.536 5.089 4.550 0.006 0.000 0.344 173 Y C 0.400 176.580 175.900 0.467 0.000 1.012 173 Y CA -0.813 57.488 58.100 0.335 0.000 1.068 173 Y CB 1.740 40.392 38.460 0.321 0.000 1.249 173 Y HN -0.044 nan 8.280 nan 0.000 0.468 174 V N -0.747 119.495 119.914 0.547 0.000 2.680 174 V HA 0.391 4.516 4.120 0.007 0.000 0.309 174 V C 0.238 176.550 176.094 0.362 0.000 1.052 174 V CA -0.560 61.981 62.300 0.402 0.000 0.908 174 V CB 1.816 33.726 31.823 0.144 0.000 1.001 174 V HN 1.010 nan 8.190 nan 0.000 0.431 175 H N 3.161 122.361 119.070 0.216 0.000 2.329 175 H HA 0.130 4.690 4.556 0.007 0.000 0.306 175 H C 1.816 177.194 175.328 0.083 0.000 1.062 175 H CA 2.244 58.338 56.048 0.077 0.000 1.364 175 H CB 0.502 30.256 29.762 -0.013 0.000 1.409 175 H HN 1.360 nan 8.280 nan 0.000 0.519 176 G N 0.802 109.745 108.800 0.238 0.000 2.189 176 G HA2 -0.261 3.703 3.960 0.007 0.000 0.267 176 G HA3 -0.261 3.703 3.960 0.007 0.000 0.267 176 G C 0.191 175.200 174.900 0.182 0.000 0.975 176 G CA 0.858 46.055 45.100 0.161 0.000 0.644 176 G HN 0.570 nan 8.290 nan 0.000 0.537 177 D N -0.399 120.212 120.400 0.350 0.000 3.078 177 D HA 0.273 4.918 4.640 0.007 0.000 0.363 177 D C 0.387 176.885 176.300 0.330 0.000 1.391 177 D CA -0.540 53.649 54.000 0.316 0.000 0.754 177 D CB -0.287 40.657 40.800 0.241 0.000 1.238 177 D HN 0.263 nan 8.370 nan 0.000 0.500 178 I N 2.037 122.710 120.570 0.172 0.000 2.533 178 I HA 0.165 4.340 4.170 0.007 0.000 0.284 178 I C 0.701 176.771 176.117 -0.078 0.000 1.109 178 I CA 0.625 61.889 61.300 -0.059 0.000 1.412 178 I CB 0.378 38.321 38.000 -0.096 0.000 1.396 178 I HN 0.060 nan 8.210 nan 0.000 0.543 179 K N 4.294 124.651 120.400 -0.072 0.000 2.642 179 K HA 0.659 4.983 4.320 0.007 0.000 0.290 179 K C -0.027 176.611 176.600 0.064 0.000 1.006 179 K CA -0.631 55.574 56.287 -0.136 0.000 0.869 179 K CB 0.959 33.419 32.500 -0.066 0.000 1.499 179 K HN 0.271 nan 8.250 nan 0.000 0.403 180 A N 0.921 123.826 122.820 0.143 0.000 1.978 180 A HA -0.181 4.144 4.320 0.007 0.000 0.220 180 A C 2.052 179.666 177.584 0.050 0.000 1.170 180 A CA 2.369 54.461 52.037 0.091 0.000 0.636 180 A CB -1.063 17.942 19.000 0.008 0.000 0.810 180 A HN 0.851 nan 8.150 nan 0.000 0.448 181 S N -0.427 115.319 115.700 0.077 0.000 2.481 181 S HA -0.046 4.428 4.470 0.007 0.000 0.231 181 S C 1.130 175.769 174.600 0.064 0.000 0.996 181 S CA 1.051 59.298 58.200 0.078 0.000 0.942 181 S CB -0.342 62.920 63.200 0.102 0.000 0.768 181 S HN 0.510 nan 8.310 nan 0.000 0.520 182 N N 0.882 119.612 118.700 0.050 0.000 2.230 182 N HA 0.361 5.105 4.740 0.007 0.000 0.202 182 N C -0.875 174.621 175.510 -0.023 0.000 1.119 182 N CA 0.105 53.171 53.050 0.027 0.000 0.851 182 N CB 0.354 38.862 38.487 0.035 0.000 0.990 182 N HN 0.446 nan 8.380 nan 0.000 0.497 183 L N 1.288 122.499 121.223 -0.021 0.000 2.316 183 L HA 0.437 4.782 4.340 0.007 0.000 0.280 183 L C -0.964 175.871 176.870 -0.059 0.000 1.006 183 L CA -0.606 54.200 54.840 -0.056 0.000 0.836 183 L CB 1.367 43.387 42.059 -0.066 0.000 1.221 183 L HN -0.245 nan 8.230 nan 0.000 0.418 184 L N 3.997 125.156 121.223 -0.107 0.000 2.334 184 L HA 0.535 4.880 4.340 0.007 0.000 0.276 184 L C -0.135 176.662 176.870 -0.123 0.000 1.014 184 L CA -0.139 54.639 54.840 -0.103 0.000 0.815 184 L CB 1.893 43.889 42.059 -0.105 0.000 1.268 184 L HN 0.388 nan 8.230 nan 0.000 0.428 185 L N 2.432 123.651 121.223 -0.006 0.000 2.418 185 L HA 0.298 4.643 4.340 0.007 0.000 0.265 185 L C 0.729 177.683 176.870 0.140 0.000 1.143 185 L CA -0.467 54.398 54.840 0.041 0.000 0.809 185 L CB 0.505 42.578 42.059 0.025 0.000 1.124 185 L HN 0.643 nan 8.230 nan 0.000 0.456 186 N N 0.902 119.706 118.700 0.173 0.000 2.454 186 N HA -0.153 4.591 4.740 0.007 0.000 0.260 186 N C 0.663 176.291 175.510 0.197 0.000 1.218 186 N CA 0.267 53.456 53.050 0.232 0.000 0.904 186 N CB 0.582 39.180 38.487 0.186 0.000 1.065 186 N HN 0.534 nan 8.380 nan 0.000 0.462 187 Y N 4.367 124.722 120.300 0.093 0.000 2.207 187 Y HA -0.225 4.329 4.550 0.006 0.000 0.287 187 Y C 2.106 178.014 175.900 0.013 0.000 1.156 187 Y CA 1.711 59.834 58.100 0.037 0.000 1.182 187 Y CB 0.117 38.574 38.460 -0.005 0.000 0.979 187 Y HN 0.477 nan 8.280 nan 0.000 0.521 188 K N -0.563 119.822 120.400 -0.025 0.000 2.284 188 K HA 0.107 4.431 4.320 0.007 0.000 0.198 188 K C 0.212 176.767 176.600 -0.075 0.000 1.048 188 K CA 0.628 56.856 56.287 -0.099 0.000 0.987 188 K CB -0.281 32.208 32.500 -0.018 0.000 0.800 188 K HN 0.261 nan 8.250 nan 0.000 0.486 189 N N 0.542 119.222 118.700 -0.034 0.000 2.531 189 N HA 0.245 4.990 4.740 0.007 0.000 0.268 189 N C -2.657 172.820 175.510 -0.054 0.000 1.023 189 N CA -2.208 50.811 53.050 -0.052 0.000 0.896 189 N CB 2.092 40.542 38.487 -0.062 0.000 1.233 189 N HN -0.056 nan 8.380 nan 0.000 0.512 190 P HA 0.128 nan 4.420 nan 0.000 0.245 190 P C -0.230 177.020 177.300 -0.082 0.000 1.212 190 P CA 0.507 63.571 63.100 -0.059 0.000 0.774 190 P CB 0.586 32.252 31.700 -0.057 0.000 0.999 191 D N -0.625 119.713 120.400 -0.103 0.000 2.369 191 D HA 0.079 4.723 4.640 0.007 0.000 0.211 191 D C 0.443 176.625 176.300 -0.196 0.000 1.077 191 D CA 0.375 54.302 54.000 -0.122 0.000 0.842 191 D CB 0.474 41.216 40.800 -0.097 0.000 0.947 191 D HN 0.323 nan 8.370 nan 0.000 0.509 192 Q N 0.953 120.599 119.800 -0.257 0.000 2.357 192 Q HA 0.412 4.756 4.340 0.007 0.000 0.266 192 Q C -0.901 175.030 176.000 -0.114 0.000 1.021 192 Q CA -0.405 55.083 55.803 -0.525 0.000 0.784 192 Q CB 3.287 31.557 28.738 -0.780 0.000 1.243 192 Q HN -0.108 nan 8.270 nan 0.000 0.465 193 V N 4.045 123.966 119.914 0.012 0.000 2.532 193 V HA 0.494 4.619 4.120 0.007 0.000 0.295 193 V C -1.519 174.609 176.094 0.056 0.000 1.041 193 V CA -0.347 61.986 62.300 0.054 0.000 0.926 193 V CB 0.925 32.725 31.823 -0.039 0.000 0.992 193 V HN 0.674 nan 8.190 nan 0.000 0.457 194 Y N 4.938 125.143 120.300 -0.159 0.000 2.462 194 Y HA 0.585 5.139 4.550 0.007 0.000 0.346 194 Y C -0.291 175.484 175.900 -0.209 0.000 0.976 194 Y CA -0.787 57.184 58.100 -0.216 0.000 1.044 194 Y CB 2.139 40.215 38.460 -0.640 0.000 1.230 194 Y HN 0.585 nan 8.280 nan 0.000 0.455 195 L N 5.465 126.704 121.223 0.026 0.000 2.264 195 L HA 0.681 5.026 4.340 0.007 0.000 0.289 195 L C -0.514 176.408 176.870 0.087 0.000 1.044 195 L CA -0.432 54.384 54.840 -0.040 0.000 0.807 195 L CB 0.519 42.490 42.059 -0.147 0.000 1.192 195 L HN 0.482 nan 8.230 nan 0.000 0.425 196 V N 1.493 121.417 119.914 0.017 0.000 3.234 196 V HA 0.725 4.849 4.120 0.007 0.000 0.317 196 V C -0.569 175.483 176.094 -0.071 0.000 1.147 196 V CA -0.722 61.658 62.300 0.134 0.000 1.037 196 V CB 1.554 33.509 31.823 0.220 0.000 1.148 196 V HN 0.846 nan 8.190 nan 0.000 0.455 197 D N -0.238 120.149 120.400 -0.022 0.000 4.669 197 D HA -0.184 4.460 4.640 0.007 0.000 0.240 197 D C -0.998 174.986 176.300 -0.526 0.000 1.111 197 D CA 0.873 54.809 54.000 -0.108 0.000 1.179 197 D CB -1.057 39.718 40.800 -0.042 0.000 0.750 197 D HN 0.826 nan 8.370 nan 0.000 0.360 198 Y N 0.531 120.751 120.300 -0.134 0.000 2.682 198 Y HA 0.378 4.933 4.550 0.009 0.000 0.251 198 Y C 2.107 177.894 175.900 -0.188 0.000 1.172 198 Y CA 0.002 57.879 58.100 -0.372 0.000 1.186 198 Y CB 1.041 39.042 38.460 -0.765 0.000 1.216 198 Y HN 0.397 nan 8.280 nan 0.000 0.540 199 G N 0.189 108.984 108.800 -0.009 0.000 2.448 199 G HA2 -0.146 3.818 3.960 0.007 0.000 0.219 199 G HA3 -0.146 3.818 3.960 0.007 0.000 0.219 199 G C 1.011 175.911 174.900 0.001 0.000 1.127 199 G CA 0.839 45.954 45.100 0.026 0.000 0.766 199 G HN 0.397 nan 8.290 nan 0.000 0.552 200 L N 0.487 121.669 121.223 -0.070 0.000 3.168 200 L HA 0.476 4.820 4.340 0.007 0.000 0.277 200 L C 1.157 178.044 176.870 0.027 0.000 1.245 200 L CA -0.672 54.152 54.840 -0.027 0.000 1.035 200 L CB 0.656 42.626 42.059 -0.148 0.000 1.399 200 L HN 0.158 nan 8.230 nan 0.000 0.580 201 A N -0.038 122.781 122.820 -0.003 0.000 2.448 201 A HA 0.229 4.554 4.320 0.007 0.000 0.239 201 A C -1.102 176.687 177.584 0.342 0.000 1.080 201 A CA 0.355 52.441 52.037 0.082 0.000 0.779 201 A CB 0.112 19.102 19.000 -0.016 0.000 1.026 201 A HN 0.325 nan 8.150 nan 0.000 0.499 202 Y N 0.594 121.053 120.300 0.265 0.000 2.391 202 Y HA 0.500 5.055 4.550 0.008 0.000 0.341 202 Y C 0.402 176.399 175.900 0.162 0.000 0.965 202 Y CA -0.796 57.429 58.100 0.209 0.000 1.067 202 Y CB 1.320 39.862 38.460 0.136 0.000 1.199 202 Y HN 0.723 nan 8.280 nan 0.000 0.450 203 R N 5.982 126.087 120.500 -0.657 0.000 2.608 203 R HA 0.056 4.401 4.340 0.007 0.000 0.277 203 R C -0.027 175.658 176.300 -1.025 0.000 1.341 203 R CA -0.080 55.454 56.100 -0.943 0.000 1.199 203 R CB -0.158 29.590 30.300 -0.918 0.000 1.156 203 R HN 0.902 nan 8.270 nan 0.000 0.558 204 Y N 1.451 121.297 120.300 -0.757 0.000 2.439 204 Y HA 0.010 4.563 4.550 0.006 0.000 0.292 204 Y C 0.684 176.259 175.900 -0.541 0.000 1.130 204 Y CA -0.415 57.351 58.100 -0.557 0.000 1.254 204 Y CB 0.011 38.269 38.460 -0.337 0.000 1.000 204 Y HN 0.331 nan 8.280 nan 0.000 0.554 205 C N 0.685 119.218 119.300 -1.278 0.000 3.498 205 C HA 0.533 4.997 4.460 0.007 0.000 0.218 205 C C -2.879 171.765 174.990 -0.578 0.000 1.284 205 C CA -2.715 55.796 59.018 -0.845 0.000 1.343 205 C CB -0.099 27.144 27.740 -0.828 0.000 1.825 205 C HN 0.178 nan 8.230 nan 0.000 0.518 206 P HA 0.147 nan 4.420 nan 0.000 0.267 206 P C 0.293 177.457 177.300 -0.227 0.000 1.209 206 P CA 1.750 64.654 63.100 -0.327 0.000 0.763 206 P CB 0.531 32.073 31.700 -0.263 0.000 0.816 207 E N 2.646 122.728 120.200 -0.197 0.000 2.586 207 E HA -0.243 4.112 4.350 0.007 0.000 0.259 207 E C 1.032 177.556 176.600 -0.127 0.000 1.107 207 E CA 1.361 57.678 56.400 -0.137 0.000 0.754 207 E CB -2.448 27.193 29.700 -0.098 0.000 1.335 207 E HN 0.969 nan 8.360 nan 0.000 0.411 208 G N -1.479 107.220 108.800 -0.167 0.000 2.155 208 G HA2 -0.356 3.609 3.960 0.007 0.000 0.257 208 G HA3 -0.356 3.609 3.960 0.007 0.000 0.257 208 G C 0.312 175.153 174.900 -0.098 0.000 0.983 208 G CA 0.322 45.342 45.100 -0.133 0.000 0.676 208 G HN 0.430 nan 8.290 nan 0.000 0.528 209 V N 2.210 122.055 119.914 -0.116 0.000 2.311 209 V HA 0.354 4.479 4.120 0.007 0.000 0.275 209 V C 0.736 176.798 176.094 -0.054 0.000 1.022 209 V CA -1.306 60.963 62.300 -0.051 0.000 0.830 209 V CB 1.261 33.060 31.823 -0.039 0.000 1.012 209 V HN 0.398 nan 8.190 nan 0.000 0.452 210 H N 5.695 124.734 119.070 -0.052 0.000 2.848 210 H HA 0.171 4.731 4.556 0.007 0.000 0.341 210 H C 0.212 175.582 175.328 0.070 0.000 1.060 210 H CA -0.020 56.030 56.048 0.003 0.000 1.444 210 H CB 0.860 30.668 29.762 0.077 0.000 1.446 210 H HN 0.468 nan 8.280 nan 0.000 0.583 211 K N 2.917 123.463 120.400 0.243 0.000 2.412 211 K HA 0.155 4.479 4.320 0.007 0.000 0.281 211 K C 0.064 176.991 176.600 0.544 0.000 1.027 211 K CA -0.261 56.224 56.287 0.329 0.000 0.989 211 K CB 0.660 33.352 32.500 0.320 0.000 0.935 211 K HN 0.622 nan 8.250 nan 0.000 0.475 212 A N 3.213 126.240 122.820 0.344 0.000 2.425 212 A HA -0.023 4.301 4.320 0.007 0.000 0.242 212 A C -0.375 177.371 177.584 0.271 0.000 1.077 212 A CA -0.220 51.994 52.037 0.296 0.000 0.781 212 A CB -0.082 19.016 19.000 0.163 0.000 1.020 212 A HN 0.671 nan 8.150 nan 0.000 0.494 213 Y N 1.619 121.921 120.300 0.002 0.000 2.730 213 Y HA 0.341 4.895 4.550 0.007 0.000 0.357 213 Y C 0.466 176.239 175.900 -0.212 0.000 1.167 213 Y CA 1.117 58.978 58.100 -0.399 0.000 1.579 213 Y CB -0.722 37.461 38.460 -0.462 0.000 1.262 213 Y HN 1.028 nan 8.280 nan 0.000 0.510 214 A N 3.716 126.259 122.820 -0.461 0.000 2.489 214 A HA 0.674 4.998 4.320 0.007 0.000 0.293 214 A C -1.290 176.158 177.584 -0.226 0.000 1.004 214 A CA -0.636 51.213 52.037 -0.313 0.000 0.626 214 A CB -0.517 18.415 19.000 -0.115 0.000 1.345 214 A HN 1.114 nan 8.150 nan 0.000 0.447 215 A N 0.338 123.056 122.820 -0.170 0.000 2.445 215 A HA 0.513 4.837 4.320 0.007 0.000 0.242 215 A C -0.096 177.452 177.584 -0.060 0.000 1.075 215 A CA 0.382 52.346 52.037 -0.121 0.000 0.777 215 A CB 0.083 19.024 19.000 -0.098 0.000 1.013 215 A HN 0.693 nan 8.150 nan 0.000 0.493 216 D N 2.220 122.586 120.400 -0.057 0.000 2.329 216 D HA 0.363 5.008 4.640 0.007 0.000 0.232 216 D C -1.741 174.562 176.300 0.004 0.000 1.088 216 D CA -1.463 52.539 54.000 0.003 0.000 0.835 216 D CB 1.571 42.380 40.800 0.015 0.000 1.078 216 D HN 0.176 nan 8.370 nan 0.000 0.495 217 P HA -0.057 nan 4.420 nan 0.000 0.221 217 P C 1.105 178.423 177.300 0.030 0.000 1.150 217 P CA 1.114 64.225 63.100 0.017 0.000 0.800 217 P CB 0.319 32.030 31.700 0.018 0.000 0.787 218 K N 0.398 120.830 120.400 0.054 0.000 2.217 218 K HA -0.057 4.267 4.320 0.007 0.000 0.202 218 K C 1.486 178.130 176.600 0.074 0.000 1.051 218 K CA 0.724 57.053 56.287 0.069 0.000 0.952 218 K CB -0.880 31.677 32.500 0.095 0.000 0.736 218 K HN 0.144 nan 8.250 nan 0.000 0.453 219 R N -0.065 120.471 120.500 0.061 0.000 2.308 219 R HA 0.291 4.635 4.340 0.007 0.000 0.305 219 R C -0.117 176.193 176.300 0.018 0.000 1.053 219 R CA -0.051 56.072 56.100 0.039 0.000 0.957 219 R CB 0.748 31.019 30.300 -0.048 0.000 1.022 219 R HN 0.354 nan 8.270 nan 0.000 0.461 220 C N 1.919 121.247 119.300 0.048 0.000 2.964 220 C HA 0.199 4.663 4.460 0.007 0.000 0.358 220 C C 0.615 175.652 174.990 0.078 0.000 1.289 220 C CA -0.365 58.682 59.018 0.048 0.000 1.856 220 C CB -0.843 26.929 27.740 0.054 0.000 2.488 220 C HN 0.797 nan 8.230 nan 0.000 0.604 221 H N 2.238 121.296 119.070 -0.020 0.000 2.815 221 H HA 0.173 4.733 4.556 0.007 0.000 0.350 221 H C 0.133 175.433 175.328 -0.047 0.000 1.080 221 H CA 0.608 56.642 56.048 -0.023 0.000 1.433 221 H CB 0.468 30.222 29.762 -0.012 0.000 1.432 221 H HN 0.271 nan 8.280 nan 0.000 0.592 222 D N 3.491 123.605 120.400 -0.477 0.000 2.535 222 D HA 0.217 4.862 4.640 0.007 0.000 0.229 222 D C 1.133 177.112 176.300 -0.534 0.000 1.238 222 D CA 0.658 54.418 54.000 -0.400 0.000 0.824 222 D CB 0.367 41.022 40.800 -0.241 0.000 1.045 222 D HN 0.874 nan 8.370 nan 0.000 0.500 223 G N 1.129 109.330 108.800 -0.999 0.000 2.553 223 G HA2 -0.248 3.716 3.960 0.007 0.000 0.242 223 G HA3 -0.248 3.716 3.960 0.007 0.000 0.242 223 G C -0.169 174.593 174.900 -0.231 0.000 1.277 223 G CA -0.346 44.458 45.100 -0.492 0.000 0.910 223 G HN 0.151 nan 8.290 nan 0.000 0.576 224 T N 1.048 115.617 114.554 0.026 0.000 2.743 224 T HA 0.430 4.784 4.350 0.007 0.000 0.292 224 T C 1.728 176.435 174.700 0.013 0.000 0.972 224 T CA 0.389 62.544 62.100 0.092 0.000 0.967 224 T CB 1.531 70.552 68.868 0.256 0.000 0.926 224 T HN 0.824 nan 8.240 nan 0.000 0.459 225 I N 3.481 124.036 120.570 -0.026 0.000 2.143 225 I HA -0.273 3.901 4.170 0.007 0.000 0.245 225 I C 2.547 178.657 176.117 -0.011 0.000 1.068 225 I CA 1.879 63.171 61.300 -0.012 0.000 1.326 225 I CB -0.036 37.981 38.000 0.029 0.000 1.028 225 I HN 0.769 nan 8.210 nan 0.000 0.412 226 E N -0.541 119.584 120.200 -0.124 0.000 2.204 226 E HA -0.212 4.142 4.350 0.007 0.000 0.194 226 E C 1.764 178.309 176.600 -0.090 0.000 0.989 226 E CA 1.450 57.780 56.400 -0.116 0.000 0.824 226 E CB -0.617 28.818 29.700 -0.442 0.000 0.756 226 E HN 0.546 nan 8.360 nan 0.000 0.477 227 F N 1.294 121.366 119.950 0.202 0.000 2.720 227 F HA 0.240 4.772 4.527 0.009 0.000 0.301 227 F C 1.371 177.330 175.800 0.266 0.000 1.103 227 F CA -0.334 57.821 58.000 0.259 0.000 1.291 227 F CB -0.192 38.911 39.000 0.171 0.000 1.086 227 F HN -0.206 nan 8.300 nan 0.000 0.592 228 T N 1.099 115.775 114.554 0.203 0.000 2.855 228 T HA 0.219 4.574 4.350 0.007 0.000 0.314 228 T C 0.699 175.447 174.700 0.080 0.000 1.077 228 T CA -0.140 61.979 62.100 0.032 0.000 1.095 228 T CB 0.402 69.127 68.868 -0.238 0.000 0.987 228 T HN 0.315 nan 8.240 nan 0.000 0.546 229 S N 3.302 119.028 115.700 0.044 0.000 2.614 229 S HA 0.246 4.721 4.470 0.007 0.000 0.265 229 S C 1.658 176.321 174.600 0.106 0.000 1.303 229 S CA -0.753 57.521 58.200 0.125 0.000 1.000 229 S CB 0.311 63.561 63.200 0.083 0.000 0.935 229 S HN 0.646 nan 8.310 nan 0.000 0.551 230 I N 0.800 121.489 120.570 0.199 0.000 2.226 230 I HA -0.175 3.999 4.170 0.007 0.000 0.245 230 I C 1.994 178.196 176.117 0.142 0.000 1.100 230 I CA 1.377 62.797 61.300 0.200 0.000 1.374 230 I CB -0.433 37.649 38.000 0.137 0.000 1.057 230 I HN 0.663 nan 8.210 nan 0.000 0.413 231 D N 1.108 121.584 120.400 0.126 0.000 2.116 231 D HA -0.213 4.432 4.640 0.007 0.000 0.193 231 D C 2.270 178.580 176.300 0.017 0.000 0.998 231 D CA 1.824 55.893 54.000 0.114 0.000 0.836 231 D CB -0.226 40.702 40.800 0.213 0.000 0.951 231 D HN 0.382 nan 8.370 nan 0.000 0.449 232 A N 0.946 123.748 122.820 -0.029 0.000 1.902 232 A HA -0.213 4.111 4.320 0.007 0.000 0.217 232 A C 1.953 179.462 177.584 -0.125 0.000 1.181 232 A CA 1.392 53.356 52.037 -0.122 0.000 0.623 232 A CB -0.820 18.063 19.000 -0.195 0.000 0.818 232 A HN 0.312 nan 8.150 nan 0.000 0.443 233 H N -0.008 119.030 119.070 -0.053 0.000 2.421 233 H HA -0.046 4.514 4.556 0.008 0.000 0.298 233 H C 1.049 176.338 175.328 -0.065 0.000 1.087 233 H CA 1.433 57.440 56.048 -0.068 0.000 1.330 233 H CB -0.081 29.632 29.762 -0.082 0.000 1.388 233 H HN 0.403 nan 8.280 nan 0.000 0.526 234 N N -0.056 118.680 118.700 0.060 0.000 2.461 234 N HA -0.002 4.743 4.740 0.007 0.000 0.188 234 N C 1.062 176.528 175.510 -0.073 0.000 1.134 234 N CA 0.778 53.826 53.050 -0.004 0.000 0.878 234 N CB 0.393 38.886 38.487 0.010 0.000 0.972 234 N HN 0.498 nan 8.380 nan 0.000 0.456 235 G N -0.099 108.654 108.800 -0.077 0.000 2.160 235 G HA2 -0.256 3.708 3.960 0.007 0.000 0.251 235 G HA3 -0.256 3.708 3.960 0.007 0.000 0.251 235 G C -0.057 174.742 174.900 -0.168 0.000 1.008 235 G CA 0.291 45.327 45.100 -0.107 0.000 0.724 235 G HN 0.190 nan 8.290 nan 0.000 0.514 236 V N 0.574 120.362 119.914 -0.211 0.000 2.617 236 V HA 0.769 4.894 4.120 0.007 0.000 0.298 236 V C 1.129 177.124 176.094 -0.165 0.000 1.048 236 V CA -0.356 61.762 62.300 -0.303 0.000 0.964 236 V CB 1.641 33.114 31.823 -0.583 0.000 1.004 236 V HN 1.153 nan 8.190 nan 0.000 0.466 237 A N 6.720 129.459 122.820 -0.135 0.000 2.498 237 A HA 0.416 4.741 4.320 0.007 0.000 0.239 237 A C -2.056 175.524 177.584 -0.007 0.000 1.068 237 A CA -0.744 51.169 52.037 -0.207 0.000 0.766 237 A CB -0.411 18.462 19.000 -0.211 0.000 1.003 237 A HN 0.657 nan 8.150 nan 0.000 0.497 238 P HA 0.187 nan 4.420 nan 0.000 0.271 238 P C -0.116 177.247 177.300 0.106 0.000 1.216 238 P CA 0.140 63.266 63.100 0.043 0.000 0.776 238 P CB 1.166 32.879 31.700 0.021 0.000 0.881 239 S N 2.233 117.913 115.700 -0.034 0.000 2.841 239 S HA 0.446 4.920 4.470 0.007 0.000 0.318 239 S C 1.238 175.593 174.600 -0.409 0.000 1.127 239 S CA -0.892 57.116 58.200 -0.319 0.000 0.883 239 S CB 1.543 64.393 63.200 -0.584 0.000 1.271 239 S HN 0.276 nan 8.310 nan 0.000 0.567 240 R N 0.815 120.921 120.500 -0.656 0.000 2.081 240 R HA -0.084 4.260 4.340 0.007 0.000 0.235 240 R C 2.623 178.773 176.300 -0.250 0.000 1.131 240 R CA 1.904 57.586 56.100 -0.696 0.000 0.960 240 R CB -0.527 29.358 30.300 -0.692 0.000 0.856 240 R HN 0.799 nan 8.270 nan 0.000 0.436 241 R N 0.192 120.582 120.500 -0.183 0.000 2.105 241 R HA -0.059 4.285 4.340 0.007 0.000 0.239 241 R C 2.209 178.489 176.300 -0.034 0.000 1.135 241 R CA 1.661 57.706 56.100 -0.092 0.000 0.967 241 R CB -0.884 29.373 30.300 -0.071 0.000 0.861 241 R HN 0.215 nan 8.270 nan 0.000 0.442 242 G N 1.262 110.053 108.800 -0.016 0.000 2.440 242 G HA2 -0.277 3.687 3.960 0.007 0.000 0.218 242 G HA3 -0.277 3.687 3.960 0.007 0.000 0.218 242 G C 0.794 175.725 174.900 0.053 0.000 1.154 242 G CA 1.078 46.197 45.100 0.032 0.000 0.767 242 G HN 0.285 nan 8.290 nan 0.000 0.552 243 D N 0.330 120.778 120.400 0.080 0.000 2.144 243 D HA -0.049 4.596 4.640 0.007 0.000 0.199 243 D C 2.632 179.016 176.300 0.140 0.000 0.984 243 D CA 0.468 54.563 54.000 0.159 0.000 0.834 243 D CB -0.198 40.796 40.800 0.324 0.000 0.955 243 D HN 0.311 nan 8.370 nan 0.000 0.465 244 L N 0.363 121.666 121.223 0.133 0.000 2.156 244 L HA -0.061 4.283 4.340 0.007 0.000 0.208 244 L C 2.389 179.323 176.870 0.107 0.000 1.095 244 L CA 0.801 55.730 54.840 0.148 0.000 0.770 244 L CB -0.277 41.814 42.059 0.052 0.000 0.914 244 L HN 0.040 nan 8.230 nan 0.000 0.439 245 E N 1.060 121.252 120.200 -0.013 0.000 2.047 245 E HA -0.209 4.145 4.350 0.007 0.000 0.191 245 E C 2.337 178.759 176.600 -0.296 0.000 0.987 245 E CA 1.119 57.416 56.400 -0.171 0.000 0.799 245 E CB 0.013 29.632 29.700 -0.134 0.000 0.752 245 E HN 0.427 nan 8.360 nan 0.000 0.449 246 I N 1.010 121.543 120.570 -0.060 0.000 2.151 246 I HA -0.295 3.879 4.170 0.007 0.000 0.243 246 I C 2.594 178.689 176.117 -0.038 0.000 1.080 246 I CA 0.693 62.032 61.300 0.065 0.000 1.339 246 I CB -0.305 37.768 38.000 0.121 0.000 1.039 246 I HN 0.249 nan 8.210 nan 0.000 0.409 247 L N 1.265 122.453 121.223 -0.058 0.000 2.042 247 L HA -0.104 4.240 4.340 0.007 0.000 0.210 247 L C 2.348 179.072 176.870 -0.244 0.000 1.076 247 L CA 2.255 57.005 54.840 -0.150 0.000 0.749 247 L CB -1.337 40.702 42.059 -0.034 0.000 0.893 247 L HN 0.213 nan 8.230 nan 0.000 0.432 248 G N -1.330 107.398 108.800 -0.119 0.000 2.476 248 G HA2 -0.342 3.623 3.960 0.007 0.000 0.218 248 G HA3 -0.342 3.623 3.960 0.007 0.000 0.218 248 G C 1.361 176.218 174.900 -0.072 0.000 1.164 248 G CA 1.204 46.241 45.100 -0.106 0.000 0.768 248 G HN 0.475 nan 8.290 nan 0.000 0.560 249 Y N 0.313 120.654 120.300 0.068 0.000 2.224 249 Y HA -0.060 4.495 4.550 0.008 0.000 0.289 249 Y C 3.139 178.985 175.900 -0.091 0.000 1.146 249 Y CA -0.092 58.090 58.100 0.136 0.000 1.182 249 Y CB -1.219 37.473 38.460 0.387 0.000 0.983 249 Y HN 0.215 nan 8.280 nan 0.000 0.524 250 C N -0.132 118.988 119.300 -0.299 0.000 2.413 250 C HA -0.247 4.218 4.460 0.007 0.000 0.276 250 C C 2.885 177.086 174.990 -1.316 0.000 1.236 250 C CA 1.145 59.493 59.018 -1.116 0.000 1.735 250 C CB -1.219 25.667 27.740 -1.423 0.000 2.031 250 C HN 0.552 nan 8.230 nan 0.000 0.474 251 M N 0.055 119.212 119.600 -0.739 0.000 2.080 251 M HA -0.166 4.318 4.480 0.007 0.000 0.260 251 M C 2.008 178.280 176.300 -0.047 0.000 1.068 251 M CA 1.974 57.099 55.300 -0.293 0.000 1.109 251 M CB -0.532 31.954 32.600 -0.190 0.000 1.342 251 M HN 0.373 nan 8.290 nan 0.000 0.405 252 I N -0.189 120.369 120.570 -0.020 0.000 2.179 252 I HA -0.308 3.867 4.170 0.007 0.000 0.242 252 I C 2.654 178.761 176.117 -0.017 0.000 1.088 252 I CA 1.387 62.718 61.300 0.053 0.000 1.357 252 I CB -0.429 37.599 38.000 0.047 0.000 1.051 252 I HN 0.316 nan 8.210 nan 0.000 0.409 253 Q N 0.613 120.375 119.800 -0.063 0.000 2.096 253 Q HA -0.232 4.112 4.340 0.007 0.000 0.204 253 Q C 1.944 178.051 176.000 0.178 0.000 0.982 253 Q CA 2.057 57.861 55.803 0.001 0.000 0.850 253 Q CB -0.274 28.486 28.738 0.037 0.000 0.901 253 Q HN 0.449 nan 8.270 nan 0.000 0.422 254 W N -0.029 121.321 121.300 0.084 0.000 2.418 254 W HA 0.035 4.699 4.660 0.006 0.000 0.292 254 W C 1.947 178.620 176.519 0.258 0.000 1.213 254 W CA 0.439 57.910 57.345 0.209 0.000 1.283 254 W CB -0.854 28.771 29.460 0.276 0.000 1.119 254 W HN 0.229 nan 8.180 nan 0.000 0.542 255 L N -0.005 121.460 121.223 0.404 0.000 2.109 255 L HA -0.132 4.213 4.340 0.007 0.000 0.207 255 L C 2.465 179.455 176.870 0.200 0.000 1.086 255 L CA 2.046 57.083 54.840 0.327 0.000 0.760 255 L CB -0.867 41.434 42.059 0.404 0.000 0.910 255 L HN 0.006 nan 8.230 nan 0.000 0.437 256 T N -5.257 109.343 114.554 0.076 0.000 2.990 256 T HA 0.248 4.602 4.350 0.007 0.000 0.250 256 T C 1.461 176.153 174.700 -0.013 0.000 1.041 256 T CA 0.497 62.581 62.100 -0.027 0.000 1.010 256 T CB 0.856 69.578 68.868 -0.242 0.000 1.003 256 T HN 0.375 nan 8.240 nan 0.000 0.499 257 G N 1.428 110.210 108.800 -0.030 0.000 2.162 257 G HA2 -0.189 3.775 3.960 0.007 0.000 0.260 257 G HA3 -0.189 3.775 3.960 0.007 0.000 0.260 257 G C -0.013 174.529 174.900 -0.597 0.000 0.976 257 G CA 0.428 45.389 45.100 -0.233 0.000 0.655 257 G HN 0.805 nan 8.290 nan 0.000 0.533 258 H N -1.524 117.518 119.070 -0.045 0.000 2.990 258 H HA 0.699 5.260 4.556 0.008 0.000 0.343 258 H C -0.666 174.508 175.328 -0.257 0.000 1.270 258 H CA -0.655 55.311 56.048 -0.136 0.000 1.118 258 H CB 1.602 31.262 29.762 -0.169 0.000 1.861 258 H HN 0.153 nan 8.280 nan 0.000 0.544 259 L N 1.194 122.257 121.223 -0.267 0.000 2.422 259 L HA 0.254 4.598 4.340 0.007 0.000 0.264 259 L C -1.783 174.605 176.870 -0.804 0.000 0.984 259 L CA -1.903 52.509 54.840 -0.714 0.000 0.819 259 L CB 3.069 44.554 42.059 -0.957 0.000 1.330 259 L HN 0.304 nan 8.230 nan 0.000 0.410 260 P HA -0.157 nan 4.420 nan 0.000 0.218 260 P C 0.666 177.901 177.300 -0.108 0.000 1.148 260 P CA 1.429 64.282 63.100 -0.411 0.000 0.822 260 P CB 0.013 31.543 31.700 -0.284 0.000 0.784 261 W N 0.347 121.699 121.300 0.086 0.000 3.353 261 W HA 0.250 4.914 4.660 0.007 0.000 0.304 261 W C 1.272 177.845 176.519 0.091 0.000 1.273 261 W CA -0.184 57.280 57.345 0.198 0.000 1.773 261 W CB -1.472 28.066 29.460 0.130 0.000 1.095 261 W HN 0.073 nan 8.180 nan 0.000 0.676 262 E N 0.673 120.830 120.200 -0.072 0.000 2.338 262 E HA -0.152 4.202 4.350 0.007 0.000 0.197 262 E C 1.433 178.032 176.600 -0.001 0.000 1.007 262 E CA 1.532 57.907 56.400 -0.041 0.000 0.849 262 E CB -0.719 28.916 29.700 -0.109 0.000 0.774 262 E HN 0.446 nan 8.360 nan 0.000 0.506 263 D N 1.312 121.708 120.400 -0.007 0.000 2.349 263 D HA 0.028 4.673 4.640 0.007 0.000 0.224 263 D C 0.786 177.020 176.300 -0.109 0.000 1.029 263 D CA 0.368 54.338 54.000 -0.050 0.000 0.879 263 D CB -0.360 40.404 40.800 -0.060 0.000 0.906 263 D HN 0.202 nan 8.370 nan 0.000 0.528 264 N N -0.071 118.560 118.700 -0.116 0.000 2.622 264 N HA 0.213 4.957 4.740 0.007 0.000 0.304 264 N C 0.737 176.227 175.510 -0.033 0.000 1.844 264 N CA 0.023 52.944 53.050 -0.215 0.000 0.886 264 N CB 1.333 39.370 38.487 -0.751 0.000 1.366 264 N HN 0.263 nan 8.380 nan 0.000 0.491 265 L N 0.733 121.967 121.223 0.018 0.000 2.395 265 L HA -0.049 4.295 4.340 0.007 0.000 0.218 265 L C 2.747 179.633 176.870 0.027 0.000 1.130 265 L CA 0.981 55.852 54.840 0.052 0.000 0.826 265 L CB -0.380 41.702 42.059 0.039 0.000 0.941 265 L HN 0.257 nan 8.230 nan 0.000 0.451 266 K N -0.686 119.715 120.400 0.001 0.000 2.365 266 K HA -0.112 4.213 4.320 0.007 0.000 0.199 266 K C 0.704 177.308 176.600 0.006 0.000 1.045 266 K CA 1.176 57.463 56.287 0.000 0.000 0.962 266 K CB -0.313 32.179 32.500 -0.014 0.000 0.759 266 K HN 0.167 nan 8.250 nan 0.000 0.469 267 D N -0.371 120.034 120.400 0.009 0.000 2.472 267 D HA 0.274 4.918 4.640 0.007 0.000 0.234 267 D C -2.247 174.086 176.300 0.054 0.000 1.088 267 D CA -2.489 51.528 54.000 0.029 0.000 0.882 267 D CB 1.799 42.613 40.800 0.024 0.000 1.037 267 D HN -0.052 nan 8.370 nan 0.000 0.520 268 P HA -0.083 nan 4.420 nan 0.000 0.220 268 P C 1.068 178.322 177.300 -0.076 0.000 1.148 268 P CA 0.958 64.066 63.100 0.013 0.000 0.803 268 P CB 0.459 32.192 31.700 0.055 0.000 0.782 269 K N -1.534 118.847 120.400 -0.032 0.000 2.057 269 K HA -0.192 4.132 4.320 0.007 0.000 0.207 269 K C 2.206 178.759 176.600 -0.078 0.000 1.049 269 K CA 1.390 57.641 56.287 -0.060 0.000 0.931 269 K CB -0.673 31.818 32.500 -0.015 0.000 0.714 269 K HN 0.188 nan 8.250 nan 0.000 0.440 270 Y N 1.385 121.615 120.300 -0.116 0.000 2.163 270 Y HA -0.237 4.317 4.550 0.007 0.000 0.288 270 Y C 2.024 177.830 175.900 -0.158 0.000 1.136 270 Y CA 1.119 59.162 58.100 -0.096 0.000 1.147 270 Y CB -0.126 38.312 38.460 -0.037 0.000 0.987 270 Y HN -0.254 nan 8.280 nan 0.000 0.509 271 V N 1.200 121.080 119.914 -0.057 0.000 2.343 271 V HA -0.323 3.802 4.120 0.007 0.000 0.247 271 V C 2.499 178.155 176.094 -0.729 0.000 1.051 271 V CA 2.362 64.462 62.300 -0.333 0.000 1.036 271 V CB -0.800 30.883 31.823 -0.234 0.000 0.654 271 V HN 0.388 nan 8.190 nan 0.000 0.451 272 R N 0.237 120.263 120.500 -0.789 0.000 2.075 272 R HA -0.217 4.127 4.340 0.007 0.000 0.232 272 R C 2.121 178.156 176.300 -0.442 0.000 1.126 272 R CA 2.234 57.879 56.100 -0.758 0.000 0.963 272 R CB -0.469 29.484 30.300 -0.579 0.000 0.858 272 R HN 0.608 nan 8.270 nan 0.000 0.435 273 D N -0.419 119.755 120.400 -0.377 0.000 2.104 273 D HA -0.133 4.512 4.640 0.007 0.000 0.194 273 D C 1.798 177.889 176.300 -0.347 0.000 0.994 273 D CA 1.763 55.572 54.000 -0.318 0.000 0.830 273 D CB -0.063 40.552 40.800 -0.308 0.000 0.959 273 D HN 0.114 nan 8.370 nan 0.000 0.452 274 S N -0.841 114.603 115.700 -0.426 0.000 2.368 274 S HA -0.130 4.345 4.470 0.007 0.000 0.225 274 S C 1.782 176.307 174.600 -0.126 0.000 1.030 274 S CA 0.977 59.023 58.200 -0.256 0.000 0.999 274 S CB -0.121 63.065 63.200 -0.024 0.000 0.844 274 S HN 0.236 nan 8.310 nan 0.000 0.459 275 K N 0.585 120.741 120.400 -0.406 0.000 2.025 275 K HA 0.039 4.363 4.320 0.007 0.000 0.207 275 K C 1.971 178.534 176.600 -0.061 0.000 1.049 275 K CA 1.226 57.312 56.287 -0.334 0.000 0.933 275 K CB -0.242 31.952 32.500 -0.510 0.000 0.714 275 K HN 0.330 nan 8.250 nan 0.000 0.438 276 I N 0.716 121.214 120.570 -0.120 0.000 2.226 276 I HA -0.289 3.886 4.170 0.007 0.000 0.245 276 I C 2.371 178.457 176.117 -0.052 0.000 1.100 276 I CA 1.290 62.553 61.300 -0.063 0.000 1.374 276 I CB -0.172 37.773 38.000 -0.091 0.000 1.057 276 I HN 0.161 nan 8.210 nan 0.000 0.413 277 R N -0.343 120.082 120.500 -0.124 0.000 2.075 277 R HA -0.164 4.180 4.340 0.007 0.000 0.232 277 R C 2.258 178.493 176.300 -0.110 0.000 1.126 277 R CA 1.440 57.437 56.100 -0.172 0.000 0.963 277 R CB -0.362 29.747 30.300 -0.318 0.000 0.858 277 R HN 0.281 nan 8.270 nan 0.000 0.435 278 Y N 0.426 120.761 120.300 0.058 0.000 2.439 278 Y HA -0.038 4.517 4.550 0.007 0.000 0.292 278 Y C 2.401 178.381 175.900 0.133 0.000 1.130 278 Y CA 0.722 58.899 58.100 0.128 0.000 1.254 278 Y CB -0.247 38.356 38.460 0.238 0.000 1.000 278 Y HN -0.001 nan 8.280 nan 0.000 0.554 279 R N 0.357 120.997 120.500 0.233 0.000 2.075 279 R HA -0.155 4.190 4.340 0.007 0.000 0.226 279 R C 1.983 178.346 176.300 0.106 0.000 1.114 279 R CA 1.437 57.636 56.100 0.166 0.000 0.972 279 R CB -0.021 30.354 30.300 0.124 0.000 0.869 279 R HN 0.150 nan 8.270 nan 0.000 0.437 280 E N 0.752 120.993 120.200 0.069 0.000 2.150 280 E HA -0.134 4.220 4.350 0.007 0.000 0.193 280 E C -0.297 176.335 176.600 0.053 0.000 0.985 280 E CA 0.978 57.401 56.400 0.038 0.000 0.814 280 E CB 0.051 29.752 29.700 0.003 0.000 0.752 280 E HN 0.151 nan 8.360 nan 0.000 0.466 281 N N -0.330 118.422 118.700 0.087 0.000 2.690 281 N HA 0.162 4.907 4.740 0.007 0.000 0.255 281 N C -0.089 175.530 175.510 0.182 0.000 1.195 281 N CA -0.119 52.995 53.050 0.106 0.000 0.790 281 N CB 0.069 38.602 38.487 0.076 0.000 1.216 281 N HN 0.029 nan 8.380 nan 0.000 0.528 282 I N 0.919 121.584 120.570 0.160 0.000 2.394 282 I HA -0.151 4.024 4.170 0.007 0.000 0.251 282 I C 2.147 178.364 176.117 0.166 0.000 1.136 282 I CA 0.976 62.384 61.300 0.179 0.000 1.425 282 I CB 0.066 38.148 38.000 0.138 0.000 1.079 282 I HN 0.510 nan 8.210 nan 0.000 0.425 283 A N 0.700 123.600 122.820 0.133 0.000 1.933 283 A HA -0.226 4.098 4.320 0.007 0.000 0.218 283 A C 2.501 180.171 177.584 0.143 0.000 1.175 283 A CA 2.146 54.253 52.037 0.116 0.000 0.628 283 A CB -0.754 18.298 19.000 0.086 0.000 0.814 283 A HN 0.522 nan 8.150 nan 0.000 0.444 284 S N -0.556 115.253 115.700 0.182 0.000 2.406 284 S HA -0.078 4.397 4.470 0.007 0.000 0.228 284 S C 1.820 176.593 174.600 0.289 0.000 1.020 284 S CA 1.209 59.548 58.200 0.231 0.000 0.965 284 S CB -0.502 62.839 63.200 0.235 0.000 0.798 284 S HN 0.432 nan 8.310 nan 0.000 0.488 285 L N 1.016 122.406 121.223 0.278 0.000 2.056 285 L HA 0.112 4.456 4.340 0.007 0.000 0.207 285 L C 2.401 179.294 176.870 0.038 0.000 1.078 285 L CA 1.695 56.528 54.840 -0.012 0.000 0.749 285 L CB -0.681 41.417 42.059 0.066 0.000 0.901 285 L HN 0.201 nan 8.230 nan 0.000 0.433 286 M N -0.715 118.985 119.600 0.167 0.000 2.132 286 M HA -0.158 4.327 4.480 0.007 0.000 0.263 286 M C 1.888 178.337 176.300 0.249 0.000 1.065 286 M CA 1.366 56.833 55.300 0.278 0.000 1.122 286 M CB -1.369 31.343 32.600 0.185 0.000 1.365 286 M HN 0.263 nan 8.290 nan 0.000 0.411 287 D N 0.212 120.704 120.400 0.154 0.000 2.144 287 D HA -0.145 4.500 4.640 0.007 0.000 0.200 287 D C 2.017 178.365 176.300 0.080 0.000 0.978 287 D CA 1.155 55.228 54.000 0.120 0.000 0.833 287 D CB -0.139 40.725 40.800 0.106 0.000 0.961 287 D HN 0.243 nan 8.370 nan 0.000 0.470 288 K N 0.534 120.961 120.400 0.044 0.000 2.062 288 K HA -0.024 4.301 4.320 0.007 0.000 0.205 288 K C 1.909 178.433 176.600 -0.127 0.000 1.051 288 K CA 1.131 57.400 56.287 -0.030 0.000 0.941 288 K CB -0.383 32.079 32.500 -0.063 0.000 0.719 288 K HN 0.096 nan 8.250 nan 0.000 0.440 289 C N -0.248 118.934 119.300 -0.197 0.000 2.485 289 C HA 0.309 4.774 4.460 0.007 0.000 0.278 289 C C 0.325 174.974 174.990 -0.569 0.000 1.356 289 C CA -0.526 58.228 59.018 -0.440 0.000 1.747 289 C CB -0.681 26.693 27.740 -0.610 0.000 2.001 289 C HN 0.212 nan 8.230 nan 0.000 0.501 290 F N 0.749 120.692 119.950 -0.011 0.000 2.522 290 F HA 0.497 5.029 4.527 0.007 0.000 0.324 290 F C -2.305 173.501 175.800 0.009 0.000 1.077 290 F CA -2.814 55.191 58.000 0.009 0.000 0.944 290 F CB 0.005 39.016 39.000 0.018 0.000 1.175 290 F HN -0.235 nan 8.300 nan 0.000 0.468 291 P HA 0.158 nan 4.420 nan 0.000 0.269 291 P C -0.821 176.544 177.300 0.110 0.000 1.209 291 P CA -0.420 62.745 63.100 0.109 0.000 0.776 291 P CB 0.404 32.157 31.700 0.088 0.000 0.876 292 A N 3.310 126.175 122.820 0.076 0.000 2.591 292 A HA 0.278 4.603 4.320 0.007 0.000 0.244 292 A C 1.435 179.052 177.584 0.056 0.000 1.031 292 A CA 0.659 52.734 52.037 0.064 0.000 0.767 292 A CB -1.487 17.541 19.000 0.047 0.000 0.942 292 A HN 0.893 nan 8.150 nan 0.000 0.514 293 A N 0.843 123.692 122.820 0.049 0.000 3.132 293 A HA -0.229 4.096 4.320 0.007 0.000 0.266 293 A C 1.258 178.855 177.584 0.022 0.000 1.216 293 A CA 2.361 54.416 52.037 0.030 0.000 0.985 293 A CB -2.402 16.613 19.000 0.025 0.000 1.102 293 A HN 2.499 nan 8.150 nan 0.000 0.833 294 N N -0.844 117.880 118.700 0.040 0.000 2.214 294 N HA 0.652 5.397 4.740 0.007 0.000 0.214 294 N C 0.562 176.054 175.510 -0.030 0.000 1.132 294 N CA 1.235 54.304 53.050 0.031 0.000 0.856 294 N CB 0.094 38.625 38.487 0.073 0.000 1.020 294 N HN 2.023 nan 8.380 nan 0.000 0.509 295 A N 1.653 124.416 122.820 -0.096 0.000 2.450 295 A HA 0.550 4.875 4.320 0.007 0.000 0.255 295 A C -2.333 175.003 177.584 -0.412 0.000 1.096 295 A CA -0.914 50.873 52.037 -0.415 0.000 0.778 295 A CB -0.236 18.628 19.000 -0.227 0.000 1.031 295 A HN 0.335 nan 8.150 nan 0.000 0.494 296 P HA 0.236 nan 4.420 nan 0.000 0.282 296 P C 1.132 178.306 177.300 -0.211 0.000 1.274 296 P CA 0.149 63.068 63.100 -0.302 0.000 0.770 296 P CB 1.032 32.572 31.700 -0.267 0.000 0.867 297 G N 3.639 112.371 108.800 -0.114 0.000 2.475 297 G HA2 -0.277 3.688 3.960 0.007 0.000 0.220 297 G HA3 -0.277 3.688 3.960 0.007 0.000 0.220 297 G C 1.198 176.085 174.900 -0.023 0.000 1.125 297 G CA 0.445 45.511 45.100 -0.057 0.000 0.755 297 G HN 0.612 nan 8.290 nan 0.000 0.565 298 E N 0.767 120.957 120.200 -0.018 0.000 2.150 298 E HA -0.114 4.241 4.350 0.007 0.000 0.193 298 E C 2.343 178.977 176.600 0.057 0.000 0.985 298 E CA 0.639 57.055 56.400 0.025 0.000 0.814 298 E CB -0.390 29.323 29.700 0.023 0.000 0.752 298 E HN 0.375 nan 8.360 nan 0.000 0.466 299 I N 2.143 122.719 120.570 0.009 0.000 2.202 299 I HA -0.159 4.016 4.170 0.007 0.000 0.242 299 I C 2.712 178.900 176.117 0.118 0.000 1.091 299 I CA 1.253 62.581 61.300 0.047 0.000 1.368 299 I CB -1.576 36.425 38.000 0.002 0.000 1.058 299 I HN 0.144 nan 8.210 nan 0.000 0.410 300 A N 0.893 123.752 122.820 0.065 0.000 1.877 300 A HA -0.213 4.112 4.320 0.007 0.000 0.216 300 A C 2.378 180.013 177.584 0.085 0.000 1.186 300 A CA 1.567 53.653 52.037 0.081 0.000 0.620 300 A CB -0.517 18.510 19.000 0.044 0.000 0.822 300 A HN 0.345 nan 8.150 nan 0.000 0.443 301 K N -1.790 118.654 120.400 0.074 0.000 2.057 301 K HA -0.170 4.154 4.320 0.007 0.000 0.207 301 K C 1.980 178.626 176.600 0.076 0.000 1.049 301 K CA 1.721 58.045 56.287 0.061 0.000 0.931 301 K CB -0.387 32.144 32.500 0.052 0.000 0.714 301 K HN 0.626 nan 8.250 nan 0.000 0.440 302 Y N 1.336 121.639 120.300 0.004 0.000 2.145 302 Y HA -0.256 4.298 4.550 0.006 0.000 0.286 302 Y C 2.134 178.031 175.900 -0.004 0.000 1.145 302 Y CA 1.539 59.640 58.100 0.001 0.000 1.148 302 Y CB -0.016 38.447 38.460 0.005 0.000 0.981 302 Y HN -0.051 nan 8.280 nan 0.000 0.507 303 M N 0.303 120.008 119.600 0.176 0.000 2.117 303 M HA -0.193 4.292 4.480 0.007 0.000 0.262 303 M C 1.945 178.240 176.300 -0.009 0.000 1.065 303 M CA 1.530 56.885 55.300 0.090 0.000 1.114 303 M CB -1.096 31.601 32.600 0.162 0.000 1.361 303 M HN 0.340 nan 8.290 nan 0.000 0.408 304 E N -0.256 119.947 120.200 0.005 0.000 2.106 304 E HA -0.100 4.254 4.350 0.007 0.000 0.192 304 E C 2.011 178.575 176.600 -0.060 0.000 0.984 304 E CA 1.481 57.874 56.400 -0.011 0.000 0.806 304 E CB -0.317 29.387 29.700 0.007 0.000 0.750 304 E HN 0.496 nan 8.360 nan 0.000 0.458 305 T N 0.987 115.475 114.554 -0.110 0.000 2.812 305 T HA -0.059 4.295 4.350 0.007 0.000 0.264 305 T C 2.192 176.776 174.700 -0.193 0.000 1.042 305 T CA 0.890 62.902 62.100 -0.148 0.000 1.140 305 T CB -0.153 68.613 68.868 -0.170 0.000 0.870 305 T HN -0.034 nan 8.240 nan 0.000 0.445 306 V N 1.749 121.497 119.914 -0.277 0.000 2.427 306 V HA -0.128 3.996 4.120 0.007 0.000 0.248 306 V C 2.506 178.519 176.094 -0.136 0.000 1.051 306 V CA 1.415 63.561 62.300 -0.256 0.000 1.048 306 V CB -0.537 31.081 31.823 -0.342 0.000 0.666 306 V HN 0.436 nan 8.190 nan 0.000 0.456 307 K N 0.027 120.372 120.400 -0.093 0.000 2.152 307 K HA -0.146 4.178 4.320 0.007 0.000 0.206 307 K C 1.967 178.538 176.600 -0.047 0.000 1.048 307 K CA 1.443 57.704 56.287 -0.043 0.000 0.933 307 K CB -0.164 32.328 32.500 -0.014 0.000 0.721 307 K HN 0.414 nan 8.250 nan 0.000 0.447 308 L N 1.262 122.446 121.223 -0.064 0.000 2.478 308 L HA 0.031 4.376 4.340 0.007 0.000 0.223 308 L C 0.565 177.394 176.870 -0.068 0.000 1.140 308 L CA -0.047 54.757 54.840 -0.060 0.000 0.842 308 L CB -0.033 41.989 42.059 -0.062 0.000 0.953 308 L HN 0.135 nan 8.230 nan 0.000 0.452 309 L N 0.331 121.505 121.223 -0.081 0.000 2.380 309 L HA 0.086 4.430 4.340 0.007 0.000 0.273 309 L C 0.000 176.835 176.870 -0.058 0.000 1.138 309 L CA -0.232 54.557 54.840 -0.085 0.000 0.832 309 L CB 0.454 42.447 42.059 -0.110 0.000 1.124 309 L HN -0.010 nan 8.230 nan 0.000 0.454 310 D N 0.414 120.778 120.400 -0.059 0.000 2.354 310 D HA -0.002 4.642 4.640 0.007 0.000 0.247 310 D C 0.536 176.828 176.300 -0.014 0.000 1.138 310 D CA -0.266 53.710 54.000 -0.039 0.000 0.958 310 D CB 0.804 41.572 40.800 -0.053 0.000 1.144 310 D HN 0.372 nan 8.370 nan 0.000 0.458 311 Y N 0.764 121.005 120.300 -0.098 0.000 2.165 311 Y HA -0.266 4.289 4.550 0.009 0.000 0.286 311 Y C 2.159 177.994 175.900 -0.107 0.000 1.155 311 Y CA 2.471 60.550 58.100 -0.035 0.000 1.164 311 Y CB -0.183 38.305 38.460 0.047 0.000 0.978 311 Y HN 0.430 nan 8.280 nan 0.000 0.513 312 T N -2.329 112.046 114.554 -0.299 0.000 3.086 312 T HA 0.093 4.448 4.350 0.007 0.000 0.250 312 T C 0.537 175.071 174.700 -0.277 0.000 1.074 312 T CA -0.215 61.465 62.100 -0.700 0.000 0.988 312 T CB -0.313 68.177 68.868 -0.629 0.000 0.988 312 T HN 0.360 nan 8.240 nan 0.000 0.530 313 E N 2.047 122.153 120.200 -0.156 0.000 2.384 313 E HA 0.102 4.456 4.350 0.007 0.000 0.266 313 E C -0.112 176.445 176.600 -0.071 0.000 1.012 313 E CA -0.350 55.996 56.400 -0.090 0.000 0.901 313 E CB 0.543 30.191 29.700 -0.088 0.000 0.967 313 E HN 0.327 nan 8.360 nan 0.000 0.435 314 K N 5.853 126.237 120.400 -0.027 0.000 2.349 314 K HA 0.206 4.530 4.320 0.007 0.000 0.288 314 K C -2.328 174.199 176.600 -0.122 0.000 1.058 314 K CA -1.656 54.628 56.287 -0.004 0.000 0.953 314 K CB 0.600 33.145 32.500 0.076 0.000 0.997 314 K HN 0.254 nan 8.250 nan 0.000 0.477 315 P HA 0.009 nan 4.420 nan 0.000 0.272 315 P C -0.790 176.188 177.300 -0.536 0.000 1.223 315 P CA -0.143 62.654 63.100 -0.505 0.000 0.784 315 P CB 0.520 31.733 31.700 -0.811 0.000 0.923 316 L N 3.121 124.147 121.223 -0.329 0.000 2.389 316 L HA 0.182 4.526 4.340 0.007 0.000 0.265 316 L C 0.862 177.660 176.870 -0.120 0.000 1.167 316 L CA -0.253 54.496 54.840 -0.152 0.000 1.045 316 L CB -0.514 41.500 42.059 -0.074 0.000 1.351 316 L HN 0.436 nan 8.230 nan 0.000 0.419 317 Y N -0.332 120.002 120.300 0.057 0.000 2.193 317 Y HA -0.277 4.279 4.550 0.011 0.000 0.285 317 Y C 2.414 178.352 175.900 0.063 0.000 1.166 317 Y CA 1.030 59.173 58.100 0.073 0.000 1.181 317 Y CB -0.028 38.494 38.460 0.103 0.000 0.976 317 Y HN 0.468 nan 8.280 nan 0.000 0.520 318 E N 0.400 120.717 120.200 0.195 0.000 2.110 318 E HA -0.159 4.196 4.350 0.007 0.000 0.193 318 E C 1.730 178.380 176.600 0.082 0.000 0.988 318 E CA 0.894 57.366 56.400 0.121 0.000 0.804 318 E CB -0.364 29.389 29.700 0.088 0.000 0.745 318 E HN 0.432 nan 8.360 nan 0.000 0.458 319 N N -0.010 118.723 118.700 0.055 0.000 2.188 319 N HA -0.073 4.671 4.740 0.007 0.000 0.184 319 N C 1.864 177.399 175.510 0.042 0.000 1.018 319 N CA 0.675 53.742 53.050 0.030 0.000 0.858 319 N CB -0.225 38.260 38.487 -0.003 0.000 0.989 319 N HN 0.146 nan 8.380 nan 0.000 0.426 320 L N 0.092 121.347 121.223 0.054 0.000 2.093 320 L HA -0.054 4.290 4.340 0.007 0.000 0.208 320 L C 2.332 179.296 176.870 0.158 0.000 1.085 320 L CA 0.916 55.818 54.840 0.103 0.000 0.755 320 L CB -0.182 41.942 42.059 0.109 0.000 0.904 320 L HN 0.131 nan 8.230 nan 0.000 0.435 321 R N -0.086 120.495 120.500 0.135 0.000 2.075 321 R HA -0.148 4.196 4.340 0.007 0.000 0.232 321 R C 1.908 178.259 176.300 0.084 0.000 1.126 321 R CA 1.494 57.661 56.100 0.113 0.000 0.963 321 R CB -0.271 30.090 30.300 0.102 0.000 0.858 321 R HN 0.358 nan 8.270 nan 0.000 0.435 322 D N 0.598 121.040 120.400 0.070 0.000 2.144 322 D HA -0.150 4.495 4.640 0.007 0.000 0.199 322 D C 1.885 178.217 176.300 0.054 0.000 0.984 322 D CA 1.078 55.110 54.000 0.052 0.000 0.834 322 D CB -0.141 40.683 40.800 0.041 0.000 0.955 322 D HN 0.241 nan 8.370 nan 0.000 0.465 323 I N 0.657 121.269 120.570 0.069 0.000 2.163 323 I HA -0.256 3.918 4.170 0.007 0.000 0.243 323 I C 2.412 178.573 176.117 0.074 0.000 1.085 323 I CA 0.870 62.216 61.300 0.076 0.000 1.347 323 I CB -0.152 37.913 38.000 0.108 0.000 1.044 323 I HN -0.027 nan 8.210 nan 0.000 0.408 324 L N -0.103 121.172 121.223 0.086 0.000 2.093 324 L HA -0.180 4.164 4.340 0.007 0.000 0.208 324 L C 2.464 179.359 176.870 0.042 0.000 1.085 324 L CA 1.039 55.914 54.840 0.059 0.000 0.755 324 L CB -0.483 41.610 42.059 0.057 0.000 0.904 324 L HN 0.274 nan 8.230 nan 0.000 0.435 325 L N -0.795 120.454 121.223 0.044 0.000 2.141 325 L HA -0.213 4.132 4.340 0.007 0.000 0.209 325 L C 2.904 179.790 176.870 0.026 0.000 1.094 325 L CA 0.873 55.733 54.840 0.033 0.000 0.763 325 L CB -0.523 41.556 42.059 0.034 0.000 0.908 325 L HN 0.191 nan 8.230 nan 0.000 0.437 326 Q N -0.457 119.359 119.800 0.028 0.000 2.119 326 Q HA -0.099 4.245 4.340 0.007 0.000 0.201 326 Q C 2.325 178.335 176.000 0.016 0.000 0.972 326 Q CA 1.152 56.967 55.803 0.021 0.000 0.847 326 Q CB -0.866 27.885 28.738 0.022 0.000 0.903 326 Q HN 0.775 nan 8.270 nan 0.000 0.433 327 G N 0.210 109.021 108.800 0.017 0.000 2.408 327 G HA2 -0.181 3.784 3.960 0.007 0.000 0.217 327 G HA3 -0.181 3.784 3.960 0.007 0.000 0.217 327 G C 1.372 176.279 174.900 0.011 0.000 1.150 327 G CA 0.777 45.882 45.100 0.010 0.000 0.776 327 G HN 0.458 nan 8.290 nan 0.000 0.542 328 L N -0.171 121.061 121.223 0.015 0.000 2.109 328 L HA 0.046 4.390 4.340 0.007 0.000 0.207 328 L C 2.790 179.667 176.870 0.012 0.000 1.086 328 L CA 1.162 56.011 54.840 0.014 0.000 0.760 328 L CB -0.236 41.833 42.059 0.016 0.000 0.910 328 L HN 0.181 nan 8.230 nan 0.000 0.437 329 K N 0.344 120.751 120.400 0.012 0.000 2.097 329 K HA -0.159 4.165 4.320 0.007 0.000 0.205 329 K C 2.114 178.719 176.600 0.008 0.000 1.050 329 K CA 1.198 57.491 56.287 0.010 0.000 0.938 329 K CB -0.030 32.477 32.500 0.011 0.000 0.718 329 K HN 0.267 nan 8.250 nan 0.000 0.442 330 A N 1.526 124.351 122.820 0.007 0.000 1.972 330 A HA -0.107 4.218 4.320 0.007 0.000 0.219 330 A C 1.901 179.488 177.584 0.005 0.000 1.169 330 A CA 1.482 53.522 52.037 0.004 0.000 0.635 330 A CB -0.617 18.383 19.000 -0.000 0.000 0.810 330 A HN 0.551 nan 8.150 nan 0.000 0.446 331 I N -4.364 116.211 120.570 0.007 0.000 3.810 331 I HA 0.490 4.665 4.170 0.007 0.000 0.322 331 I C 1.111 177.234 176.117 0.010 0.000 1.288 331 I CA 0.498 61.803 61.300 0.010 0.000 1.143 331 I CB -0.307 37.701 38.000 0.013 0.000 1.012 331 I HN 0.296 nan 8.210 nan 0.000 0.423 332 G N 1.117 109.922 108.800 0.009 0.000 2.153 332 G HA2 -0.309 3.656 3.960 0.007 0.000 0.252 332 G HA3 -0.309 3.656 3.960 0.007 0.000 0.252 332 G C 0.262 175.167 174.900 0.008 0.000 0.994 332 G CA 0.514 45.619 45.100 0.008 0.000 0.698 332 G HN 0.612 nan 8.290 nan 0.000 0.521 333 S N -1.013 114.693 115.700 0.009 0.000 2.713 333 S HA 0.919 5.394 4.470 0.007 0.000 0.296 333 S C 0.166 174.772 174.600 0.009 0.000 1.114 333 S CA 0.880 59.085 58.200 0.008 0.000 0.997 333 S CB 1.514 64.719 63.200 0.009 0.000 1.249 333 S HN 1.568 nan 8.310 nan 0.000 0.534 334 K N 0.289 120.694 120.400 0.009 0.000 2.548 334 K HA 0.454 4.778 4.320 0.007 0.000 0.282 334 K C -1.878 174.729 176.600 0.012 0.000 1.006 334 K CA -0.819 55.475 56.287 0.011 0.000 0.892 334 K CB 0.300 32.807 32.500 0.011 0.000 1.499 334 K HN 0.612 nan 8.250 nan 0.000 0.433 335 D N 1.196 121.605 120.400 0.015 0.000 2.455 335 D HA 0.148 4.792 4.640 0.007 0.000 0.234 335 D C -0.086 176.224 176.300 0.017 0.000 1.224 335 D CA -0.213 53.797 54.000 0.018 0.000 0.999 335 D CB 0.175 40.989 40.800 0.023 0.000 1.072 335 D HN 0.599 nan 8.370 nan 0.000 0.514 336 D N 1.792 122.200 120.400 0.013 0.000 2.369 336 D HA 0.138 4.783 4.640 0.007 0.000 0.211 336 D C 1.523 177.830 176.300 0.011 0.000 1.077 336 D CA 0.165 54.172 54.000 0.011 0.000 0.842 336 D CB -0.223 40.580 40.800 0.005 0.000 0.947 336 D HN 0.414 nan 8.370 nan 0.000 0.509 337 G N -0.304 108.506 108.800 0.016 0.000 2.168 337 G HA2 -0.221 3.744 3.960 0.007 0.000 0.257 337 G HA3 -0.221 3.744 3.960 0.007 0.000 0.257 337 G C 0.460 175.356 174.900 -0.008 0.000 0.997 337 G CA 0.524 45.637 45.100 0.020 0.000 0.708 337 G HN 0.850 nan 8.290 nan 0.000 0.520 338 K N 0.446 120.836 120.400 -0.016 0.000 2.267 338 K HA 0.793 5.117 4.320 0.007 0.000 0.282 338 K C 1.293 177.864 176.600 -0.049 0.000 1.078 338 K CA -0.061 56.206 56.287 -0.033 0.000 0.903 338 K CB 0.547 33.032 32.500 -0.024 0.000 1.111 338 K HN 0.394 nan 8.250 nan 0.000 0.475 339 L N 0.484 121.662 121.223 -0.075 0.000 2.313 339 L HA -0.026 4.318 4.340 0.007 0.000 0.214 339 L C 0.018 176.813 176.870 -0.124 0.000 1.119 339 L CA 0.190 54.959 54.840 -0.119 0.000 0.809 339 L CB -0.145 41.820 42.059 -0.157 0.000 0.933 339 L HN 0.825 nan 8.230 nan 0.000 0.449 340 D N -0.445 119.905 120.400 -0.082 0.000 2.811 340 D HA -0.165 4.479 4.640 0.007 0.000 0.231 340 D C -0.165 176.095 176.300 -0.065 0.000 1.157 340 D CA 1.269 55.234 54.000 -0.058 0.000 0.716 340 D CB -1.291 39.487 40.800 -0.036 0.000 1.077 340 D HN 0.258 nan 8.370 nan 0.000 0.428 341 L N 0.000 121.163 121.223 -0.099 0.000 2.949 341 L HA 0.000 4.344 4.340 0.007 0.000 0.249 341 L CA 0.000 54.782 54.840 -0.096 0.000 0.813 341 L CB 0.000 41.966 42.059 -0.155 0.000 0.961 341 L HN 0.000 nan 8.230 nan 0.000 0.502