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 1f8w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVIVLGSSH GGYEAVEELL NLHPDAEIQW YEKGDFISFL SXGMQLYLEG DATA SEQUENCE KVKDVNSVRY MTGEKMESRG VNVFSNTEIT AIQPKEHQVT VKDLVSGEER DATA SEQUENCE VENYDKLIIS PGAVPFELDI PGKDLDNIYL MRGRQWAIKL KQKTVDPEVN DATA SEQUENCE NVVVIGSGYI GIEAAEAFAK AGKKVTVIDI LDRPLGVYLD KEFTDVLTEE DATA SEQUENCE MEANNITIAT GETVERYEGD GRVQKVVTDK NAYDADLVVV AVGVRPNTAW DATA SEQUENCE LKGTLELHPN GLIKTDEYMR TSEPDVFAVG DATLIKYNPA DTEVNIALAT DATA SEQUENCE NAMKQGRFAV KNLEEPVKPF PGVQGSSGLA VFDYKFASTG INEVMAQKLG DATA SEQUENCE KETKAVTVVE DYLMDFNPDK QKAWFKLVYD PETTQILGAQ LMSKADLTAN DATA SEQUENCE INAISLAIQA KMTIEDLAYA DFFFQPAFDK PWNIINTAAL EAVKQER 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 0.000 176.344 176.300 0.074 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.627 32.600 0.044 0.000 1.302 2 K N 3.496 123.957 120.400 0.102 0.000 2.307 2 K HA 0.737 5.058 4.320 0.000 0.000 0.263 2 K C -2.043 174.647 176.600 0.149 0.000 0.973 2 K CA -0.593 55.771 56.287 0.128 0.000 0.846 2 K CB 1.752 34.341 32.500 0.149 0.000 1.100 2 K HN 0.555 nan 8.250 nan 0.000 0.438 3 V N 6.145 126.130 119.914 0.119 0.000 2.448 3 V HA 0.446 4.566 4.120 0.000 0.000 0.295 3 V C -0.182 175.994 176.094 0.136 0.000 1.025 3 V CA -0.844 61.512 62.300 0.093 0.000 0.859 3 V CB 1.561 33.388 31.823 0.006 0.000 0.988 3 V HN 0.725 nan 8.190 nan 0.000 0.431 4 I N 4.521 125.169 120.570 0.131 0.000 2.377 4 I HA 0.524 4.694 4.170 0.000 0.000 0.293 4 I C -0.698 175.521 176.117 0.171 0.000 0.987 4 I CA -0.784 60.639 61.300 0.204 0.000 1.185 4 I CB 2.041 40.136 38.000 0.159 0.000 1.341 4 I HN 0.277 nan 8.210 nan 0.000 0.455 5 V N 7.134 127.226 119.914 0.296 0.000 2.444 5 V HA 0.358 4.478 4.120 0.000 0.000 0.294 5 V C -0.254 176.102 176.094 0.437 0.000 1.022 5 V CA -0.635 61.846 62.300 0.302 0.000 0.850 5 V CB 2.019 33.999 31.823 0.262 0.000 0.992 5 V HN 0.506 nan 8.190 nan 0.000 0.426 6 L N 5.239 126.651 121.223 0.314 0.000 2.275 6 L HA 0.889 5.229 4.340 0.000 0.000 0.288 6 L C 0.365 177.405 176.870 0.284 0.000 1.046 6 L CA 0.503 55.513 54.840 0.283 0.000 0.805 6 L CB 0.949 43.129 42.059 0.201 0.000 1.193 6 L HN 0.962 nan 8.230 nan 0.000 0.426 7 G N 2.469 111.401 108.800 0.221 0.000 3.067 7 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 7 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 7 G C 0.018 175.046 174.900 0.213 0.000 1.119 7 G CA -0.151 45.051 45.100 0.170 0.000 0.790 7 G HN 1.020 nan 8.290 nan 0.000 0.605 8 S N 0.059 115.749 115.700 -0.017 0.000 2.572 8 S HA 0.608 5.078 4.470 0.000 0.000 0.228 8 S C 1.163 175.923 174.600 0.267 0.000 0.963 8 S CA 0.960 59.128 58.200 -0.052 0.000 0.939 8 S CB 0.667 63.439 63.200 -0.714 0.000 0.804 8 S HN 1.564 nan 8.310 nan 0.000 0.480 9 S N 0.209 116.076 115.700 0.277 0.000 2.623 9 S HA 0.322 4.792 4.470 0.000 0.000 0.278 9 S C 1.328 176.164 174.600 0.393 0.000 1.148 9 S CA -0.434 57.921 58.200 0.258 0.000 1.028 9 S CB 0.173 63.496 63.200 0.205 0.000 1.145 9 S HN 0.464 nan 8.310 nan 0.000 0.523 10 H N 0.261 119.587 119.070 0.425 0.000 2.357 10 H HA -0.121 4.435 4.556 0.000 0.000 0.296 10 H C 2.031 177.530 175.328 0.285 0.000 1.108 10 H CA 1.870 58.114 56.048 0.326 0.000 1.273 10 H CB -0.913 28.956 29.762 0.177 0.000 1.367 10 H HN 0.693 nan 8.280 nan 0.000 0.498 11 G N -0.318 108.699 108.800 0.363 0.000 2.395 11 G HA2 -0.137 3.823 3.960 0.000 0.000 0.214 11 G HA3 -0.137 3.823 3.960 0.000 0.000 0.214 11 G C 2.066 177.121 174.900 0.259 0.000 1.177 11 G CA 0.694 45.948 45.100 0.258 0.000 0.794 11 G HN 0.505 nan 8.290 nan 0.000 0.532 12 G N -0.006 109.001 108.800 0.346 0.000 2.421 12 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 12 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 12 G C 1.657 176.775 174.900 0.364 0.000 1.171 12 G CA 1.170 46.521 45.100 0.418 0.000 0.775 12 G HN 0.387 nan 8.290 nan 0.000 0.543 13 Y N 1.706 122.234 120.300 0.380 0.000 2.128 13 Y HA -0.108 4.442 4.550 0.000 0.000 0.284 13 Y C 2.716 178.624 175.900 0.013 0.000 1.154 13 Y CA 2.088 60.305 58.100 0.196 0.000 1.149 13 Y CB -0.045 38.699 38.460 0.473 0.000 0.976 13 Y HN 0.189 nan 8.280 nan 0.000 0.505 14 E N 0.264 120.365 120.200 -0.164 0.000 2.208 14 E HA -0.111 4.239 4.350 0.000 0.000 0.193 14 E C 2.355 178.816 176.600 -0.231 0.000 0.988 14 E CA 0.865 57.091 56.400 -0.290 0.000 0.828 14 E CB -0.516 29.166 29.700 -0.031 0.000 0.763 14 E HN 0.595 nan 8.360 nan 0.000 0.478 15 A N 1.123 123.862 122.820 -0.134 0.000 1.877 15 A HA -0.140 4.180 4.320 0.000 0.000 0.216 15 A C 2.611 180.060 177.584 -0.226 0.000 1.186 15 A CA 1.416 53.377 52.037 -0.128 0.000 0.620 15 A CB -0.756 18.216 19.000 -0.047 0.000 0.822 15 A HN 0.130 nan 8.150 nan 0.000 0.443 16 V N 0.433 120.133 119.914 -0.357 0.000 2.287 16 V HA -0.255 3.865 4.120 0.000 0.000 0.248 16 V C 2.607 178.468 176.094 -0.388 0.000 1.053 16 V CA 2.240 64.268 62.300 -0.453 0.000 1.027 16 V CB -0.775 30.538 31.823 -0.851 0.000 0.646 16 V HN 0.527 nan 8.190 nan 0.000 0.447 17 E N -0.156 119.755 120.200 -0.482 0.000 2.085 17 E HA -0.257 4.093 4.350 0.000 0.000 0.194 17 E C 2.235 178.700 176.600 -0.225 0.000 0.994 17 E CA 1.517 57.695 56.400 -0.369 0.000 0.801 17 E CB -0.182 29.242 29.700 -0.459 0.000 0.743 17 E HN 0.648 nan 8.360 nan 0.000 0.453 18 E N 0.638 120.717 120.200 -0.202 0.000 2.208 18 E HA -0.046 4.304 4.350 0.000 0.000 0.193 18 E C 2.161 178.706 176.600 -0.092 0.000 0.988 18 E CA 0.334 56.653 56.400 -0.134 0.000 0.828 18 E CB -0.174 29.451 29.700 -0.126 0.000 0.763 18 E HN 0.161 nan 8.360 nan 0.000 0.478 19 L N -0.142 121.020 121.223 -0.102 0.000 2.017 19 L HA -0.176 4.164 4.340 0.000 0.000 0.208 19 L C 2.359 179.214 176.870 -0.025 0.000 1.073 19 L CA 1.040 55.857 54.840 -0.039 0.000 0.745 19 L CB -0.424 41.585 42.059 -0.084 0.000 0.894 19 L HN 0.221 nan 8.230 nan 0.000 0.432 20 L N -0.453 120.722 121.223 -0.080 0.000 2.127 20 L HA -0.236 4.104 4.340 0.000 0.000 0.211 20 L C 2.361 179.193 176.870 -0.062 0.000 1.089 20 L CA 0.932 55.731 54.840 -0.068 0.000 0.757 20 L CB -0.699 41.304 42.059 -0.093 0.000 0.899 20 L HN 0.385 nan 8.230 nan 0.000 0.434 21 N N 0.249 118.905 118.700 -0.073 0.000 2.080 21 N HA -0.090 4.650 4.740 0.000 0.000 0.189 21 N C 1.804 177.262 175.510 -0.086 0.000 1.036 21 N CA 1.372 54.377 53.050 -0.074 0.000 0.846 21 N CB -0.122 38.316 38.487 -0.081 0.000 1.015 21 N HN 0.305 nan 8.380 nan 0.000 0.423 22 L N -1.163 120.009 121.223 -0.084 0.000 2.554 22 L HA 0.126 4.466 4.340 0.000 0.000 0.225 22 L C -0.050 176.573 176.870 -0.411 0.000 1.104 22 L CA 0.378 55.112 54.840 -0.176 0.000 0.866 22 L CB 0.071 42.071 42.059 -0.098 0.000 1.047 22 L HN 0.127 nan 8.230 nan 0.000 0.468 23 H N -0.948 118.086 119.070 -0.061 0.000 2.712 23 H HA 0.139 4.695 4.556 0.000 0.000 0.226 23 H C -1.782 173.521 175.328 -0.041 0.000 1.422 23 H CA -0.954 55.067 56.048 -0.046 0.000 1.270 23 H CB 0.465 30.199 29.762 -0.046 0.000 1.891 23 H HN -0.084 nan 8.280 nan 0.000 0.518 24 P HA -0.164 nan 4.420 nan 0.000 0.225 24 P C 0.795 178.102 177.300 0.012 0.000 1.148 24 P CA 1.097 64.194 63.100 -0.005 0.000 0.779 24 P CB 0.524 32.208 31.700 -0.027 0.000 0.780 25 D N 0.240 120.655 120.400 0.025 0.000 2.218 25 D HA -0.067 4.573 4.640 0.000 0.000 0.204 25 D C 0.939 177.270 176.300 0.053 0.000 0.976 25 D CA 0.324 54.346 54.000 0.037 0.000 0.853 25 D CB -0.361 40.463 40.800 0.041 0.000 0.939 25 D HN 0.119 nan 8.370 nan 0.000 0.481 26 A N 0.699 123.561 122.820 0.070 0.000 2.304 26 A HA 0.220 4.540 4.320 0.000 0.000 0.271 26 A C 0.101 177.714 177.584 0.050 0.000 1.091 26 A CA -0.483 51.592 52.037 0.063 0.000 0.812 26 A CB 0.770 19.805 19.000 0.059 0.000 1.056 26 A HN 0.149 nan 8.150 nan 0.000 0.489 27 E N 0.896 121.132 120.200 0.060 0.000 2.194 27 E HA 0.478 4.828 4.350 0.000 0.000 0.284 27 E C -1.273 175.376 176.600 0.082 0.000 1.035 27 E CA -0.128 56.315 56.400 0.071 0.000 0.836 27 E CB 0.394 30.145 29.700 0.086 0.000 1.070 27 E HN 0.497 nan 8.360 nan 0.000 0.401 28 I N 4.060 124.676 120.570 0.076 0.000 2.465 28 I HA 0.217 4.387 4.170 0.000 0.000 0.291 28 I C -0.258 175.943 176.117 0.140 0.000 1.014 28 I CA -0.682 60.668 61.300 0.083 0.000 1.093 28 I CB 1.892 39.901 38.000 0.015 0.000 1.267 28 I HN 0.420 nan 8.210 nan 0.000 0.431 29 Q N 4.844 124.781 119.800 0.228 0.000 2.337 29 Q HA 0.340 4.680 4.340 0.000 0.000 0.266 29 Q C -1.689 174.540 176.000 0.382 0.000 1.023 29 Q CA -0.747 55.250 55.803 0.323 0.000 0.829 29 Q CB 3.049 32.080 28.738 0.489 0.000 1.306 29 Q HN 0.508 nan 8.270 nan 0.000 0.449 30 W N 3.548 124.874 121.300 0.043 0.000 2.475 30 W HA 0.411 5.071 4.660 -0.000 0.000 0.320 30 W C -1.851 174.666 176.519 -0.003 0.000 1.022 30 W CA -1.096 56.292 57.345 0.072 0.000 1.240 30 W CB 0.627 30.101 29.460 0.024 0.000 1.328 30 W HN 0.533 nan 8.180 nan 0.000 0.439 31 Y N 3.871 124.287 120.300 0.195 0.000 2.387 31 Y HA 0.443 4.993 4.550 0.000 0.000 0.336 31 Y C 0.024 175.836 175.900 -0.146 0.000 1.067 31 Y CA -0.564 57.572 58.100 0.059 0.000 1.114 31 Y CB 2.005 40.512 38.460 0.079 0.000 1.208 31 Y HN 0.321 nan 8.280 nan 0.000 0.458 32 E N 2.091 122.265 120.200 -0.043 0.000 2.291 32 E HA 0.245 4.595 4.350 0.000 0.000 0.276 32 E C -0.428 176.141 176.600 -0.052 0.000 0.896 32 E CA -0.868 55.459 56.400 -0.122 0.000 0.774 32 E CB 1.070 30.589 29.700 -0.301 0.000 1.227 32 E HN 0.616 nan 8.360 nan 0.000 0.413 33 K N 2.152 122.524 120.400 -0.045 0.000 2.296 33 K HA 0.211 4.531 4.320 0.000 0.000 0.200 33 K C 0.897 177.464 176.600 -0.055 0.000 1.048 33 K CA 0.542 56.800 56.287 -0.048 0.000 0.966 33 K CB 0.224 32.677 32.500 -0.077 0.000 0.754 33 K HN 0.324 nan 8.250 nan 0.000 0.466 34 G N 1.983 110.747 108.800 -0.059 0.000 2.580 34 G HA2 0.012 3.972 3.960 0.000 0.000 0.278 34 G HA3 0.012 3.972 3.960 0.000 0.000 0.278 34 G C -0.070 174.799 174.900 -0.052 0.000 1.212 34 G CA -0.080 44.986 45.100 -0.057 0.000 0.939 34 G HN 0.336 nan 8.290 nan 0.000 0.513 35 D N -1.815 118.564 120.400 -0.035 0.000 2.349 35 D HA 0.046 4.686 4.640 0.000 0.000 0.215 35 D C 0.021 176.329 176.300 0.013 0.000 1.016 35 D CA -0.047 53.938 54.000 -0.025 0.000 0.870 35 D CB 0.097 40.881 40.800 -0.026 0.000 0.917 35 D HN 0.083 nan 8.370 nan 0.000 0.524 36 F N 0.838 120.699 119.950 -0.148 0.000 2.507 36 F HA 0.409 4.936 4.527 -0.000 0.000 0.325 36 F C -0.579 175.118 175.800 -0.172 0.000 1.116 36 F CA -1.492 56.421 58.000 -0.145 0.000 0.930 36 F CB 1.360 40.278 39.000 -0.138 0.000 1.146 36 F HN -0.293 nan 8.300 nan 0.000 0.447 37 I N 4.602 124.920 120.570 -0.422 0.000 2.395 37 I HA 0.123 4.293 4.170 0.000 0.000 0.289 37 I C 0.608 176.561 176.117 -0.274 0.000 1.023 37 I CA -0.113 60.952 61.300 -0.391 0.000 1.350 37 I CB 0.857 38.581 38.000 -0.460 0.000 1.409 37 I HN 0.760 nan 8.210 nan 0.000 0.507 38 S N 4.702 120.263 115.700 -0.231 0.000 3.559 38 S HA -0.254 4.216 4.470 0.000 0.000 0.369 38 S C 0.026 174.408 174.600 -0.364 0.000 0.987 38 S CA 0.368 58.294 58.200 -0.456 0.000 1.187 38 S CB -1.760 60.927 63.200 -0.855 0.000 0.914 38 S HN 0.540 nan 8.310 nan 0.000 0.480 39 F N 1.137 121.064 119.950 -0.038 0.000 2.471 39 F HA 0.463 4.990 4.527 0.000 0.000 0.353 39 F C 0.305 176.067 175.800 -0.064 0.000 1.113 39 F CA -0.783 57.195 58.000 -0.036 0.000 1.262 39 F CB 0.493 39.378 39.000 -0.192 0.000 1.146 39 F HN 0.248 nan 8.300 nan 0.000 0.578 40 L N 6.226 127.009 121.223 -0.734 0.000 2.288 40 L HA 0.347 4.687 4.340 0.000 0.000 0.283 40 L C -0.027 176.629 176.870 -0.356 0.000 1.072 40 L CA 0.222 54.903 54.840 -0.264 0.000 0.862 40 L CB 0.039 42.056 42.059 -0.070 0.000 1.245 40 L HN 0.639 nan 8.230 nan 0.000 0.432 44 M N 0.247 119.919 119.600 0.120 0.000 2.159 44 M HA -0.008 4.472 4.480 0.000 0.000 0.263 44 M C 2.351 178.771 176.300 0.200 0.000 1.063 44 M CA 2.022 57.471 55.300 0.249 0.000 1.110 44 M CB 0.059 32.833 32.600 0.290 0.000 1.374 44 M HN 0.382 nan 8.290 nan 0.000 0.411 45 Q N 0.354 120.214 119.800 0.099 0.000 2.079 45 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 45 Q C 1.961 177.959 176.000 -0.004 0.000 0.974 45 Q CA 1.518 57.331 55.803 0.017 0.000 0.840 45 Q CB -0.172 28.549 28.738 -0.028 0.000 0.898 45 Q HN 0.587 nan 8.270 nan 0.000 0.430 46 L N -0.025 121.211 121.223 0.022 0.000 2.042 46 L HA -0.235 4.105 4.340 0.000 0.000 0.210 46 L C 2.477 179.382 176.870 0.057 0.000 1.076 46 L CA 1.608 56.458 54.840 0.018 0.000 0.749 46 L CB -0.626 41.449 42.059 0.027 0.000 0.893 46 L HN 0.389 nan 8.230 nan 0.000 0.432 47 Y N 0.576 120.868 120.300 -0.013 0.000 2.109 47 Y HA -0.227 4.323 4.550 0.000 0.000 0.285 47 Y C 2.293 178.180 175.900 -0.021 0.000 1.131 47 Y CA 1.482 59.583 58.100 0.001 0.000 1.121 47 Y CB -0.460 38.028 38.460 0.046 0.000 0.987 47 Y HN -0.029 nan 8.280 nan 0.000 0.495 48 L N 0.232 121.285 121.223 -0.283 0.000 2.079 48 L HA -0.216 4.124 4.340 0.000 0.000 0.210 48 L C 2.176 178.834 176.870 -0.354 0.000 1.081 48 L CA 1.798 56.375 54.840 -0.438 0.000 0.752 48 L CB -0.574 41.318 42.059 -0.278 0.000 0.896 48 L HN 0.302 nan 8.230 nan 0.000 0.433 49 E N -0.199 119.863 120.200 -0.230 0.000 2.482 49 E HA -0.030 4.320 4.350 0.000 0.000 0.196 49 E C 1.347 177.859 176.600 -0.147 0.000 1.047 49 E CA 0.496 56.785 56.400 -0.184 0.000 0.869 49 E CB 0.075 29.690 29.700 -0.143 0.000 0.836 49 E HN 0.587 nan 8.360 nan 0.000 0.520 50 G N 1.725 110.434 108.800 -0.153 0.000 2.136 50 G HA2 -0.326 3.634 3.960 0.000 0.000 0.242 50 G HA3 -0.326 3.634 3.960 0.000 0.000 0.242 50 G C 0.779 175.654 174.900 -0.041 0.000 0.989 50 G CA 0.623 45.663 45.100 -0.099 0.000 0.682 50 G HN 0.239 nan 8.290 nan 0.000 0.522 51 K N -0.979 119.404 120.400 -0.028 0.000 2.137 51 K HA 0.294 4.614 4.320 0.000 0.000 0.202 51 K C 0.906 177.520 176.600 0.024 0.000 1.052 51 K CA 1.039 57.322 56.287 -0.007 0.000 0.961 51 K CB 0.509 33.000 32.500 -0.014 0.000 0.741 51 K HN 0.283 nan 8.250 nan 0.000 0.452 52 V N 2.468 122.417 119.914 0.059 0.000 2.370 52 V HA 0.109 4.229 4.120 0.000 0.000 0.283 52 V C 0.528 176.721 176.094 0.165 0.000 1.023 52 V CA -0.451 61.909 62.300 0.100 0.000 0.857 52 V CB 1.621 33.513 31.823 0.115 0.000 0.985 52 V HN 0.091 nan 8.190 nan 0.000 0.443 53 K N 1.618 122.095 120.400 0.128 0.000 2.166 53 K HA 0.091 4.411 4.320 0.000 0.000 0.201 53 K C 0.522 177.247 176.600 0.208 0.000 1.052 53 K CA 0.499 56.874 56.287 0.147 0.000 0.969 53 K CB 0.146 32.694 32.500 0.080 0.000 0.761 53 K HN 0.662 nan 8.250 nan 0.000 0.459 54 D N 1.180 121.659 120.400 0.131 0.000 2.359 54 D HA 0.024 4.664 4.640 0.000 0.000 0.230 54 D C 0.892 177.177 176.300 -0.025 0.000 1.118 54 D CA -0.205 53.840 54.000 0.074 0.000 0.844 54 D CB 1.594 42.423 40.800 0.048 0.000 1.059 54 D HN -0.265 nan 8.370 nan 0.000 0.493 55 V N 4.904 124.700 119.914 -0.195 0.000 2.469 55 V HA -0.214 3.906 4.120 0.000 0.000 0.251 55 V C 1.406 177.408 176.094 -0.154 0.000 1.064 55 V CA 1.686 63.679 62.300 -0.510 0.000 1.066 55 V CB -0.339 31.068 31.823 -0.693 0.000 0.667 55 V HN 0.561 nan 8.190 nan 0.000 0.461 56 N N 0.408 119.085 118.700 -0.038 0.000 2.515 56 N HA -0.050 4.690 4.740 0.000 0.000 0.185 56 N C 1.784 177.389 175.510 0.158 0.000 1.109 56 N CA 1.294 54.427 53.050 0.138 0.000 0.903 56 N CB -0.003 38.584 38.487 0.168 0.000 0.969 56 N HN 0.736 nan 8.380 nan 0.000 0.450 57 S N -0.738 114.995 115.700 0.055 0.000 2.528 57 S HA 0.069 4.539 4.470 0.000 0.000 0.219 57 S C 0.964 175.563 174.600 -0.002 0.000 0.985 57 S CA -0.227 57.996 58.200 0.038 0.000 0.914 57 S CB -0.103 63.112 63.200 0.025 0.000 0.776 57 S HN -0.080 nan 8.310 nan 0.000 0.526 58 V N 4.301 124.174 119.914 -0.069 0.000 2.055 58 V HA 0.382 4.502 4.120 0.000 0.000 0.248 58 V C 0.440 176.339 176.094 -0.325 0.000 1.476 58 V CA -0.264 61.897 62.300 -0.231 0.000 1.417 58 V CB -1.749 29.835 31.823 -0.399 0.000 1.465 58 V HN 0.653 nan 8.190 nan 0.000 0.502 59 R N 1.637 122.062 120.500 -0.125 0.000 2.781 59 R HA 0.587 4.927 4.340 0.000 0.000 0.268 59 R C -0.582 175.666 176.300 -0.087 0.000 1.047 59 R CA -0.859 55.141 56.100 -0.167 0.000 0.925 59 R CB 1.085 31.372 30.300 -0.021 0.000 1.246 59 R HN 0.139 nan 8.270 nan 0.000 0.456 60 Y N -1.487 118.729 120.300 -0.139 0.000 2.767 60 Y HA 0.612 5.162 4.550 -0.000 0.000 0.254 60 Y C -0.517 175.233 175.900 -0.249 0.000 1.133 60 Y CA -0.925 57.068 58.100 -0.179 0.000 1.225 60 Y CB 1.027 39.359 38.460 -0.212 0.000 1.312 60 Y HN 0.451 nan 8.280 nan 0.000 0.560 61 M N 1.998 121.418 119.600 -0.300 0.000 2.449 61 M HA 0.467 4.947 4.480 0.000 0.000 0.291 61 M C -1.363 174.840 176.300 -0.161 0.000 1.148 61 M CA -0.906 54.299 55.300 -0.158 0.000 0.925 61 M CB 1.632 34.149 32.600 -0.138 0.000 1.767 61 M HN 0.283 nan 8.290 nan 0.000 0.503 62 T N 0.238 114.740 114.554 -0.088 0.000 2.945 62 T HA 0.710 5.060 4.350 0.000 0.000 0.286 62 T C 0.884 175.544 174.700 -0.066 0.000 1.025 62 T CA -0.266 61.741 62.100 -0.155 0.000 1.039 62 T CB 1.559 70.345 68.868 -0.136 0.000 1.068 62 T HN 0.873 nan 8.240 nan 0.000 0.497 63 G N 0.567 109.287 108.800 -0.132 0.000 2.422 63 G HA2 -0.112 3.848 3.960 0.000 0.000 0.218 63 G HA3 -0.112 3.848 3.960 0.000 0.000 0.218 63 G C 1.070 175.948 174.900 -0.036 0.000 1.140 63 G CA 0.495 45.557 45.100 -0.064 0.000 0.775 63 G HN 0.775 nan 8.290 nan 0.000 0.545 64 E N 0.320 120.476 120.200 -0.073 0.000 2.106 64 E HA -0.008 4.342 4.350 0.000 0.000 0.192 64 E C 2.234 178.815 176.600 -0.031 0.000 0.984 64 E CA 0.957 57.320 56.400 -0.061 0.000 0.806 64 E CB -0.118 29.536 29.700 -0.077 0.000 0.750 64 E HN 0.440 nan 8.360 nan 0.000 0.458 65 K N -0.236 120.155 120.400 -0.014 0.000 2.155 65 K HA -0.012 4.308 4.320 0.000 0.000 0.203 65 K C 1.849 178.464 176.600 0.025 0.000 1.052 65 K CA 0.764 57.054 56.287 0.005 0.000 0.948 65 K CB 0.103 32.611 32.500 0.014 0.000 0.728 65 K HN 0.054 nan 8.250 nan 0.000 0.448 66 M N 1.126 120.762 119.600 0.060 0.000 2.175 66 M HA -0.115 4.365 4.480 0.000 0.000 0.264 66 M C 1.585 177.896 176.300 0.020 0.000 1.063 66 M CA 1.565 56.903 55.300 0.063 0.000 1.119 66 M CB -0.448 32.256 32.600 0.174 0.000 1.377 66 M HN 0.180 nan 8.290 nan 0.000 0.415 67 E N -0.477 119.724 120.200 0.002 0.000 2.110 67 E HA -0.119 4.231 4.350 0.000 0.000 0.193 67 E C 1.929 178.512 176.600 -0.028 0.000 0.988 67 E CA 1.291 57.672 56.400 -0.033 0.000 0.804 67 E CB -0.126 29.537 29.700 -0.063 0.000 0.745 67 E HN 0.417 nan 8.360 nan 0.000 0.458 68 S N 0.841 116.529 115.700 -0.020 0.000 2.440 68 S HA -0.119 4.351 4.470 0.000 0.000 0.238 68 S C 1.500 176.091 174.600 -0.015 0.000 1.010 68 S CA 0.947 59.137 58.200 -0.017 0.000 0.972 68 S CB -0.119 63.074 63.200 -0.012 0.000 0.774 68 S HN 0.235 nan 8.310 nan 0.000 0.501 69 R N 0.384 120.875 120.500 -0.015 0.000 2.466 69 R HA 0.286 4.626 4.340 0.000 0.000 0.279 69 R C 1.046 177.333 176.300 -0.022 0.000 0.976 69 R CA 0.356 56.444 56.100 -0.019 0.000 1.081 69 R CB 0.245 30.530 30.300 -0.024 0.000 1.215 69 R HN 0.354 nan 8.270 nan 0.000 0.546 70 G N 0.971 109.758 108.800 -0.021 0.000 2.149 70 G HA2 -0.231 3.729 3.960 0.000 0.000 0.235 70 G HA3 -0.231 3.729 3.960 0.000 0.000 0.235 70 G C -0.059 174.830 174.900 -0.018 0.000 1.018 70 G CA -0.149 44.940 45.100 -0.018 0.000 0.728 70 G HN 0.148 nan 8.290 nan 0.000 0.508 71 V N 0.094 119.993 119.914 -0.025 0.000 2.532 71 V HA 0.418 4.538 4.120 0.000 0.000 0.295 71 V C 0.425 176.493 176.094 -0.043 0.000 1.041 71 V CA -0.792 61.497 62.300 -0.017 0.000 0.926 71 V CB 1.716 33.524 31.823 -0.025 0.000 0.992 71 V HN 0.403 nan 8.190 nan 0.000 0.457 72 N N 2.828 121.493 118.700 -0.058 0.000 2.469 72 N HA 0.395 5.135 4.740 0.000 0.000 0.239 72 N C -0.810 174.432 175.510 -0.447 0.000 1.053 72 N CA -0.351 52.543 53.050 -0.260 0.000 0.937 72 N CB 1.379 39.780 38.487 -0.143 0.000 1.163 72 N HN 0.440 nan 8.380 nan 0.000 0.509 73 V N 3.138 122.765 119.914 -0.478 0.000 2.432 73 V HA 0.282 4.402 4.120 0.000 0.000 0.275 73 V C -0.412 175.234 176.094 -0.747 0.000 1.043 73 V CA -0.272 61.803 62.300 -0.374 0.000 0.925 73 V CB 0.041 31.789 31.823 -0.126 0.000 0.985 73 V HN 0.535 nan 8.190 nan 0.000 0.466 74 F N 3.319 123.076 119.950 -0.322 0.000 2.451 74 F HA 0.375 4.902 4.527 0.000 0.000 0.367 74 F C 0.939 176.595 175.800 -0.240 0.000 1.100 74 F CA -0.491 57.321 58.000 -0.314 0.000 1.171 74 F CB 1.209 39.889 39.000 -0.533 0.000 1.405 74 F HN 0.543 nan 8.300 nan 0.000 0.482 75 S N 0.280 115.923 115.700 -0.094 0.000 2.624 75 S HA 0.243 4.713 4.470 0.000 0.000 0.263 75 S C 0.515 175.100 174.600 -0.026 0.000 1.287 75 S CA -0.612 57.525 58.200 -0.106 0.000 0.990 75 S CB 0.429 63.538 63.200 -0.152 0.000 0.950 75 S HN 0.734 nan 8.310 nan 0.000 0.561 76 N N -0.961 117.718 118.700 -0.034 0.000 2.693 76 N HA -0.148 4.592 4.740 0.000 0.000 0.249 76 N C -1.057 174.464 175.510 0.019 0.000 1.119 76 N CA 1.322 54.362 53.050 -0.016 0.000 0.717 76 N CB -1.373 37.102 38.487 -0.020 0.000 1.071 76 N HN 0.687 nan 8.380 nan 0.000 0.555 77 T N 0.062 114.652 114.554 0.061 0.000 2.840 77 T HA 0.306 4.656 4.350 0.000 0.000 0.287 77 T C -0.468 174.292 174.700 0.099 0.000 0.991 77 T CA -0.639 61.530 62.100 0.115 0.000 0.964 77 T CB 2.083 71.097 68.868 0.244 0.000 0.954 77 T HN 0.161 nan 8.240 nan 0.000 0.438 78 E N 3.492 123.685 120.200 -0.011 0.000 2.175 78 E HA 0.421 4.771 4.350 0.000 0.000 0.278 78 E C -0.544 175.938 176.600 -0.198 0.000 0.969 78 E CA -0.713 55.618 56.400 -0.114 0.000 0.796 78 E CB 0.812 30.419 29.700 -0.155 0.000 1.104 78 E HN 0.551 nan 8.360 nan 0.000 0.395 79 I N 5.075 125.464 120.570 -0.303 0.000 2.379 79 I HA 0.006 4.176 4.170 0.000 0.000 0.290 79 I C 1.336 177.203 176.117 -0.417 0.000 1.063 79 I CA 0.029 61.118 61.300 -0.352 0.000 1.351 79 I CB 0.983 38.789 38.000 -0.324 0.000 1.410 79 I HN 0.728 nan 8.210 nan 0.000 0.505 80 T N 2.354 116.770 114.554 -0.229 0.000 3.035 80 T HA 0.365 4.715 4.350 0.000 0.000 0.259 80 T C 0.592 175.349 174.700 0.093 0.000 1.078 80 T CA 0.136 62.143 62.100 -0.155 0.000 1.132 80 T CB 0.394 69.214 68.868 -0.080 0.000 0.900 80 T HN 0.637 nan 8.240 nan 0.000 0.480 81 A N 0.275 123.200 122.820 0.175 0.000 2.610 81 A HA 0.747 5.067 4.320 0.000 0.000 0.291 81 A C -1.763 175.966 177.584 0.242 0.000 1.086 81 A CA -1.068 51.145 52.037 0.294 0.000 0.677 81 A CB 1.037 20.131 19.000 0.158 0.000 1.278 81 A HN 0.336 nan 8.150 nan 0.000 0.414 82 I N 0.120 120.804 120.570 0.189 0.000 2.545 82 I HA 0.453 4.623 4.170 0.000 0.000 0.292 82 I C -0.955 175.223 176.117 0.102 0.000 1.040 82 I CA -0.659 60.733 61.300 0.152 0.000 1.068 82 I CB 2.350 40.407 38.000 0.094 0.000 1.251 82 I HN 0.621 nan 8.210 nan 0.000 0.424 83 Q N 6.332 126.201 119.800 0.115 0.000 2.700 83 Q HA 0.298 4.638 4.340 0.000 0.000 0.249 83 Q C -2.124 173.906 176.000 0.051 0.000 1.033 83 Q CA -1.577 54.262 55.803 0.059 0.000 0.804 83 Q CB 1.161 29.921 28.738 0.037 0.000 1.164 83 Q HN 0.283 nan 8.270 nan 0.000 0.500 84 P HA -0.212 nan 4.420 nan 0.000 0.215 84 P C 0.401 177.655 177.300 -0.076 0.000 1.153 84 P CA 1.285 64.386 63.100 0.001 0.000 0.853 84 P CB 0.423 32.111 31.700 -0.019 0.000 0.788 85 K N -0.069 120.336 120.400 0.008 0.000 2.001 85 K HA -0.206 4.114 4.320 0.000 0.000 0.214 85 K C 1.994 178.679 176.600 0.141 0.000 1.050 85 K CA 1.707 58.031 56.287 0.062 0.000 0.934 85 K CB -0.623 31.895 32.500 0.029 0.000 0.718 85 K HN 0.094 nan 8.250 nan 0.000 0.443 86 E N -0.411 119.829 120.200 0.068 0.000 2.358 86 E HA -0.041 4.309 4.350 0.000 0.000 0.195 86 E C -0.562 176.050 176.600 0.021 0.000 1.010 86 E CA 0.405 56.825 56.400 0.034 0.000 0.856 86 E CB -0.077 29.619 29.700 -0.008 0.000 0.795 86 E HN 0.279 nan 8.360 nan 0.000 0.504 87 H N -0.363 118.513 119.070 -0.323 0.000 2.819 87 H HA -0.146 4.410 4.556 -0.000 0.000 0.323 87 H C -0.613 174.126 175.328 -0.981 0.000 1.243 87 H CA 0.866 56.387 56.048 -0.877 0.000 1.163 87 H CB -2.085 27.276 29.762 -0.667 0.000 1.493 87 H HN 0.195 nan 8.280 nan 0.000 0.434 88 Q N -0.828 118.741 119.800 -0.385 0.000 2.495 88 Q HA 0.826 5.166 4.340 0.000 0.000 0.287 88 Q C -0.692 175.410 176.000 0.171 0.000 1.078 88 Q CA -1.131 54.622 55.803 -0.083 0.000 0.793 88 Q CB 3.799 32.517 28.738 -0.032 0.000 1.459 88 Q HN 0.074 nan 8.270 nan 0.000 0.422 89 V N 0.365 120.379 119.914 0.167 0.000 2.971 89 V HA 0.451 4.571 4.120 0.000 0.000 0.309 89 V C -1.226 174.885 176.094 0.027 0.000 1.130 89 V CA -0.410 61.972 62.300 0.136 0.000 0.964 89 V CB 2.729 34.638 31.823 0.143 0.000 1.029 89 V HN 0.854 nan 8.190 nan 0.000 0.427 90 T N 4.569 119.128 114.554 0.008 0.000 2.767 90 T HA 0.641 4.991 4.350 0.000 0.000 0.288 90 T C -0.427 174.216 174.700 -0.096 0.000 0.963 90 T CA -0.344 61.739 62.100 -0.027 0.000 1.019 90 T CB 1.142 70.012 68.868 0.003 0.000 0.923 90 T HN 0.807 nan 8.240 nan 0.000 0.468 91 V N 0.707 120.546 119.914 -0.125 0.000 3.001 91 V HA 0.810 4.930 4.120 0.000 0.000 0.314 91 V C -0.667 175.371 176.094 -0.093 0.000 1.099 91 V CA -1.238 60.959 62.300 -0.172 0.000 0.989 91 V CB 2.157 33.815 31.823 -0.276 0.000 1.040 91 V HN 0.813 nan 8.190 nan 0.000 0.434 92 K N 1.554 121.910 120.400 -0.073 0.000 2.541 92 K HA 0.337 4.657 4.320 0.000 0.000 0.250 92 K C -1.381 175.208 176.600 -0.018 0.000 0.950 92 K CA -0.472 55.789 56.287 -0.044 0.000 0.805 92 K CB 1.911 34.379 32.500 -0.053 0.000 1.166 92 K HN 0.966 nan 8.250 nan 0.000 0.430 93 D N 5.289 125.687 120.400 -0.003 0.000 2.352 93 D HA 0.055 4.695 4.640 0.000 0.000 0.245 93 D C 0.917 177.216 176.300 -0.001 0.000 1.224 93 D CA -0.179 53.831 54.000 0.016 0.000 0.879 93 D CB 1.022 41.837 40.800 0.025 0.000 1.057 93 D HN 0.499 nan 8.370 nan 0.000 0.491 94 L N 4.306 125.525 121.223 -0.007 0.000 2.362 94 L HA -0.130 4.210 4.340 0.000 0.000 0.219 94 L C 2.286 179.145 176.870 -0.019 0.000 1.134 94 L CA 0.683 55.511 54.840 -0.021 0.000 0.807 94 L CB -0.195 41.845 42.059 -0.032 0.000 0.927 94 L HN 0.370 nan 8.230 nan 0.000 0.447 95 V N -1.227 118.681 119.914 -0.011 0.000 2.283 95 V HA -0.182 3.938 4.120 0.000 0.000 0.243 95 V C 2.277 178.365 176.094 -0.009 0.000 1.039 95 V CA 1.816 64.109 62.300 -0.012 0.000 1.016 95 V CB -0.632 31.186 31.823 -0.007 0.000 0.650 95 V HN 0.634 nan 8.190 nan 0.000 0.449 96 S N -0.548 115.151 115.700 -0.003 0.000 2.503 96 S HA 0.266 4.736 4.470 0.000 0.000 0.217 96 S C 1.771 176.368 174.600 -0.006 0.000 0.999 96 S CA 0.784 58.982 58.200 -0.002 0.000 0.914 96 S CB 0.646 63.849 63.200 0.005 0.000 0.782 96 S HN 1.090 nan 8.310 nan 0.000 0.520 97 G N 1.277 110.071 108.800 -0.009 0.000 2.234 97 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 97 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 97 G C -0.101 174.793 174.900 -0.011 0.000 0.987 97 G CA 0.353 45.446 45.100 -0.013 0.000 0.625 97 G HN 0.642 nan 8.290 nan 0.000 0.532 98 E N 1.554 121.750 120.200 -0.007 0.000 2.217 98 E HA 0.304 4.654 4.350 0.000 0.000 0.279 98 E C 0.402 176.995 176.600 -0.012 0.000 1.068 98 E CA -0.193 56.203 56.400 -0.006 0.000 0.882 98 E CB 0.206 29.906 29.700 -0.001 0.000 1.039 98 E HN 0.572 nan 8.360 nan 0.000 0.418 99 E N 3.740 123.931 120.200 -0.015 0.000 2.349 99 E HA 0.307 4.657 4.350 0.000 0.000 0.262 99 E C 0.133 176.721 176.600 -0.021 0.000 1.088 99 E CA -0.207 56.180 56.400 -0.022 0.000 0.899 99 E CB 1.205 30.893 29.700 -0.020 0.000 1.044 99 E HN 0.543 nan 8.360 nan 0.000 0.420 100 R N -1.137 119.345 120.500 -0.029 0.000 2.747 100 R HA 0.592 4.932 4.340 0.000 0.000 0.272 100 R C -1.648 174.633 176.300 -0.031 0.000 1.032 100 R CA -0.850 55.234 56.100 -0.026 0.000 0.896 100 R CB 0.802 31.085 30.300 -0.028 0.000 1.253 100 R HN 0.253 nan 8.270 nan 0.000 0.461 101 V N 0.525 120.427 119.914 -0.020 0.000 2.667 101 V HA 0.499 4.619 4.120 0.000 0.000 0.308 101 V C -0.745 175.345 176.094 -0.008 0.000 1.048 101 V CA -0.589 61.703 62.300 -0.013 0.000 0.928 101 V CB 1.724 33.545 31.823 -0.003 0.000 1.004 101 V HN 0.798 nan 8.190 nan 0.000 0.444 102 E N 2.502 122.705 120.200 0.004 0.000 2.293 102 E HA 0.482 4.832 4.350 0.000 0.000 0.270 102 E C -0.963 175.681 176.600 0.074 0.000 0.879 102 E CA -0.476 55.946 56.400 0.035 0.000 0.756 102 E CB 1.915 31.625 29.700 0.017 0.000 1.208 102 E HN 0.723 nan 8.360 nan 0.000 0.428 103 N N 1.117 119.865 118.700 0.080 0.000 2.489 103 N HA 0.552 5.292 4.740 0.000 0.000 0.284 103 N C -1.441 174.164 175.510 0.158 0.000 1.158 103 N CA -0.356 52.722 53.050 0.047 0.000 0.965 103 N CB 0.737 39.231 38.487 0.011 0.000 1.195 103 N HN 0.439 nan 8.380 nan 0.000 0.506 104 Y N -2.040 118.326 120.300 0.109 0.000 2.625 104 Y HA 0.506 5.056 4.550 0.000 0.000 0.338 104 Y C -0.535 175.462 175.900 0.163 0.000 1.123 104 Y CA -0.913 57.260 58.100 0.122 0.000 1.046 104 Y CB 1.106 39.633 38.460 0.113 0.000 1.299 104 Y HN 0.373 nan 8.280 nan 0.000 0.464 105 D N 0.254 120.893 120.400 0.398 0.000 2.394 105 D HA 0.113 4.753 4.640 0.000 0.000 0.226 105 D C -0.344 176.245 176.300 0.482 0.000 0.990 105 D CA 0.858 55.060 54.000 0.336 0.000 0.902 105 D CB 0.604 41.513 40.800 0.181 0.000 1.038 105 D HN 0.322 nan 8.370 nan 0.000 0.499 106 K N 0.730 121.380 120.400 0.417 0.000 2.498 106 K HA 0.465 4.785 4.320 0.000 0.000 0.254 106 K C -1.210 175.417 176.600 0.045 0.000 0.933 106 K CA -0.814 55.642 56.287 0.281 0.000 0.806 106 K CB 2.954 35.549 32.500 0.159 0.000 1.301 106 K HN -0.062 nan 8.250 nan 0.000 0.432 107 L N 2.813 123.950 121.223 -0.143 0.000 2.385 107 L HA 0.601 4.941 4.340 0.000 0.000 0.273 107 L C -1.372 175.496 176.870 -0.004 0.000 0.990 107 L CA -0.441 54.205 54.840 -0.324 0.000 0.821 107 L CB 1.284 42.797 42.059 -0.910 0.000 1.279 107 L HN 0.603 nan 8.230 nan 0.000 0.412 108 I N 6.621 127.212 120.570 0.035 0.000 2.418 108 I HA 0.468 4.638 4.170 0.000 0.000 0.287 108 I C -0.511 175.678 176.117 0.121 0.000 1.008 108 I CA -0.630 60.738 61.300 0.113 0.000 1.104 108 I CB 1.677 39.707 38.000 0.049 0.000 1.264 108 I HN 0.604 nan 8.210 nan 0.000 0.438 109 I N 1.980 122.632 120.570 0.137 0.000 2.530 109 I HA 0.630 4.800 4.170 0.000 0.000 0.297 109 I C -0.224 175.999 176.117 0.177 0.000 1.011 109 I CA -0.356 61.044 61.300 0.168 0.000 1.107 109 I CB 2.179 40.286 38.000 0.179 0.000 1.285 109 I HN 0.419 nan 8.210 nan 0.000 0.436 110 S N 5.265 121.089 115.700 0.205 0.000 2.204 110 S HA 0.480 4.950 4.470 0.000 0.000 0.147 110 S C -1.838 172.886 174.600 0.207 0.000 1.711 110 S CA -1.029 57.290 58.200 0.197 0.000 1.274 110 S CB 0.282 63.611 63.200 0.216 0.000 1.257 110 S HN 0.675 nan 8.310 nan 0.000 0.404 111 P HA 0.206 nan 4.420 nan 0.000 0.221 111 P C 1.123 178.540 177.300 0.195 0.000 1.150 111 P CA 1.169 64.416 63.100 0.246 0.000 0.800 111 P CB -0.176 31.747 31.700 0.371 0.000 0.787 112 G N -0.255 108.649 108.800 0.173 0.000 2.598 112 G HA2 0.094 4.054 3.960 0.000 0.000 0.244 112 G HA3 0.094 4.054 3.960 0.000 0.000 0.244 112 G C -0.382 174.604 174.900 0.144 0.000 1.302 112 G CA -0.349 44.843 45.100 0.153 0.000 0.903 112 G HN 0.551 nan 8.290 nan 0.000 0.575 113 A N -1.991 120.909 122.820 0.134 0.000 2.479 113 A HA 0.884 5.204 4.320 0.000 0.000 0.296 113 A C -0.598 177.063 177.584 0.127 0.000 1.121 113 A CA 0.167 52.281 52.037 0.127 0.000 0.743 113 A CB 2.174 21.241 19.000 0.112 0.000 1.323 113 A HN 1.923 nan 8.150 nan 0.000 0.415 114 V N 1.800 121.790 119.914 0.127 0.000 2.555 114 V HA 0.428 4.548 4.120 0.000 0.000 0.302 114 V C -2.416 173.752 176.094 0.124 0.000 1.038 114 V CA -1.811 60.560 62.300 0.119 0.000 0.887 114 V CB 1.865 33.752 31.823 0.106 0.000 0.991 114 V HN 0.778 nan 8.190 nan 0.000 0.434 115 P HA 0.018 nan 4.420 nan 0.000 0.262 115 P C -0.733 176.646 177.300 0.132 0.000 1.182 115 P CA 0.160 63.324 63.100 0.108 0.000 0.761 115 P CB 0.147 31.870 31.700 0.039 0.000 0.795 116 F N 3.500 123.467 119.950 0.029 0.000 2.456 116 F HA 0.175 4.702 4.527 -0.000 0.000 0.358 116 F C 0.681 176.499 175.800 0.031 0.000 1.095 116 F CA 0.153 58.172 58.000 0.032 0.000 1.216 116 F CB 0.617 39.634 39.000 0.028 0.000 1.125 116 F HN 0.306 nan 8.300 nan 0.000 0.549 117 E N 5.415 125.436 120.200 -0.299 0.000 2.195 117 E HA 0.361 4.711 4.350 0.000 0.000 0.271 117 E C -1.096 175.430 176.600 -0.124 0.000 0.923 117 E CA -0.858 55.478 56.400 -0.107 0.000 0.790 117 E CB 1.733 31.372 29.700 -0.101 0.000 1.155 117 E HN 0.551 nan 8.360 nan 0.000 0.402 118 L N 2.673 123.961 121.223 0.108 0.000 2.369 118 L HA 0.132 4.472 4.340 0.000 0.000 0.279 118 L C 0.154 177.082 176.870 0.097 0.000 1.108 118 L CA -0.236 54.696 54.840 0.152 0.000 0.852 118 L CB 0.108 42.267 42.059 0.165 0.000 1.169 118 L HN 0.512 nan 8.230 nan 0.000 0.452 119 D N 5.817 126.245 120.400 0.047 0.000 2.558 119 D HA 0.318 4.958 4.640 0.000 0.000 0.221 119 D C -0.221 176.110 176.300 0.052 0.000 1.143 119 D CA -0.124 53.896 54.000 0.033 0.000 1.010 119 D CB -0.019 40.778 40.800 -0.005 0.000 1.068 119 D HN 0.383 nan 8.370 nan 0.000 0.511 120 I N -1.797 118.818 120.570 0.075 0.000 3.206 120 I HA 0.700 4.870 4.170 0.000 0.000 0.313 120 I C -2.497 173.667 176.117 0.078 0.000 1.103 120 I CA -3.139 58.185 61.300 0.041 0.000 0.985 120 I CB 1.540 39.517 38.000 -0.039 0.000 1.240 120 I HN -0.173 nan 8.210 nan 0.000 0.464 121 P HA 0.158 nan 4.420 nan 0.000 0.265 121 P C 0.587 177.987 177.300 0.166 0.000 1.193 121 P CA 1.125 64.272 63.100 0.078 0.000 0.765 121 P CB 0.525 32.250 31.700 0.042 0.000 0.823 122 G N 2.829 111.730 108.800 0.168 0.000 2.159 122 G HA2 -0.320 3.640 3.960 0.000 0.000 0.256 122 G HA3 -0.320 3.640 3.960 0.000 0.000 0.256 122 G C 0.996 176.030 174.900 0.224 0.000 0.977 122 G CA 0.530 45.757 45.100 0.211 0.000 0.652 122 G HN 0.662 nan 8.290 nan 0.000 0.531 123 K N -0.319 120.217 120.400 0.227 0.000 2.281 123 K HA -0.062 4.258 4.320 0.000 0.000 0.203 123 K C 0.710 177.295 176.600 -0.024 0.000 1.046 123 K CA 1.632 57.994 56.287 0.124 0.000 0.938 123 K CB 0.022 32.604 32.500 0.136 0.000 0.737 123 K HN 0.263 nan 8.250 nan 0.000 0.458 124 D N 0.782 121.180 120.400 -0.003 0.000 2.463 124 D HA 0.096 4.736 4.640 0.000 0.000 0.224 124 D C -0.455 175.830 176.300 -0.024 0.000 1.174 124 D CA -0.253 53.740 54.000 -0.012 0.000 0.829 124 D CB 0.225 41.031 40.800 0.010 0.000 0.993 124 D HN 0.055 nan 8.370 nan 0.000 0.497 125 L N 1.657 122.841 121.223 -0.065 0.000 2.397 125 L HA 0.128 4.468 4.340 0.000 0.000 0.271 125 L C 0.426 177.258 176.870 -0.064 0.000 1.148 125 L CA -0.153 54.652 54.840 -0.058 0.000 0.825 125 L CB 0.676 42.694 42.059 -0.068 0.000 1.117 125 L HN -0.151 nan 8.230 nan 0.000 0.456 126 D N 3.535 123.922 120.400 -0.023 0.000 2.423 126 D HA 0.081 4.721 4.640 0.000 0.000 0.238 126 D C 0.439 176.717 176.300 -0.036 0.000 1.142 126 D CA 0.581 54.587 54.000 0.010 0.000 0.884 126 D CB 0.238 41.053 40.800 0.024 0.000 1.199 126 D HN 0.482 nan 8.370 nan 0.000 0.438 127 N N 0.488 119.191 118.700 0.006 0.000 2.861 127 N HA -0.181 4.559 4.740 0.000 0.000 0.247 127 N C -0.906 174.426 175.510 -0.297 0.000 1.117 127 N CA 0.338 53.246 53.050 -0.237 0.000 0.703 127 N CB -1.516 36.804 38.487 -0.277 0.000 1.052 127 N HN 0.440 nan 8.380 nan 0.000 0.555 128 I N 1.452 121.981 120.570 -0.068 0.000 2.359 128 I HA 0.269 4.439 4.170 0.000 0.000 0.284 128 I C -0.168 176.040 176.117 0.152 0.000 1.018 128 I CA -0.592 60.633 61.300 -0.126 0.000 1.173 128 I CB 0.468 38.277 38.000 -0.319 0.000 1.326 128 I HN -0.117 nan 8.210 nan 0.000 0.462 129 Y N 5.728 125.905 120.300 -0.205 0.000 2.596 129 Y HA 0.666 5.216 4.550 0.000 0.000 0.326 129 Y C 0.228 175.699 175.900 -0.715 0.000 1.167 129 Y CA -1.422 56.416 58.100 -0.436 0.000 1.246 129 Y CB 1.154 39.505 38.460 -0.181 0.000 1.347 129 Y HN 0.275 nan 8.280 nan 0.000 0.515 130 L N 0.791 121.226 121.223 -1.313 0.000 2.257 130 L HA 0.603 4.943 4.340 0.000 0.000 0.257 130 L C -0.718 175.685 176.870 -0.778 0.000 1.033 130 L CA -1.074 53.143 54.840 -1.038 0.000 0.835 130 L CB 2.204 43.509 42.059 -1.257 0.000 1.398 130 L HN 0.479 nan 8.230 nan 0.000 0.429 131 M N 2.228 121.613 119.600 -0.359 0.000 1.949 131 M HA 0.419 4.899 4.480 0.000 0.000 0.234 131 M C -1.200 175.125 176.300 0.042 0.000 0.855 131 M CA -0.201 55.062 55.300 -0.060 0.000 0.800 131 M CB 0.551 33.178 32.600 0.044 0.000 1.697 131 M HN 0.577 nan 8.290 nan 0.000 0.357 132 R N 2.828 123.399 120.500 0.117 0.000 2.536 132 R HA 0.694 5.034 4.340 0.000 0.000 0.269 132 R C -0.698 175.764 176.300 0.270 0.000 1.113 132 R CA 0.348 56.569 56.100 0.201 0.000 0.948 132 R CB 1.818 32.215 30.300 0.161 0.000 1.237 132 R HN 0.795 nan 8.270 nan 0.000 0.441 133 G N 2.521 111.448 108.800 0.212 0.000 2.746 133 G HA2 -0.234 3.726 3.960 0.000 0.000 0.685 133 G HA3 -0.234 3.726 3.960 0.000 0.000 0.685 133 G C 0.000 174.651 174.900 -0.415 0.000 1.350 133 G CA 0.028 45.127 45.100 -0.000 0.000 0.837 133 G HN 0.732 nan 8.290 nan 0.000 0.564 134 R N -0.208 119.669 120.500 -1.038 0.000 2.066 134 R HA -0.090 4.250 4.340 0.000 0.000 0.232 134 R C 2.750 178.641 176.300 -0.682 0.000 1.131 134 R CA 2.111 57.333 56.100 -1.463 0.000 0.955 134 R CB -0.299 29.079 30.300 -1.537 0.000 0.851 134 R HN 0.611 nan 8.270 nan 0.000 0.432 135 Q N -0.597 118.901 119.800 -0.503 0.000 2.096 135 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 135 Q C 1.876 177.651 176.000 -0.376 0.000 0.982 135 Q CA 1.713 57.252 55.803 -0.439 0.000 0.850 135 Q CB -0.360 28.068 28.738 -0.517 0.000 0.901 135 Q HN 0.504 nan 8.270 nan 0.000 0.422 136 W N 0.594 121.766 121.300 -0.213 0.000 2.388 136 W HA -0.098 4.562 4.660 -0.000 0.000 0.294 136 W C 2.489 178.975 176.519 -0.056 0.000 1.212 136 W CA 0.745 57.999 57.345 -0.153 0.000 1.271 136 W CB -0.203 29.202 29.460 -0.092 0.000 1.126 136 W HN 0.165 nan 8.180 nan 0.000 0.535 137 A N 1.196 124.110 122.820 0.157 0.000 1.865 137 A HA -0.258 4.062 4.320 0.000 0.000 0.217 137 A C 1.835 179.595 177.584 0.292 0.000 1.191 137 A CA 2.310 54.485 52.037 0.230 0.000 0.623 137 A CB -1.290 17.785 19.000 0.125 0.000 0.826 137 A HN 0.416 nan 8.150 nan 0.000 0.444 138 I N -2.189 118.446 120.570 0.109 0.000 2.226 138 I HA -0.194 3.976 4.170 0.000 0.000 0.245 138 I C 2.007 178.205 176.117 0.135 0.000 1.100 138 I CA 2.196 63.582 61.300 0.144 0.000 1.374 138 I CB -0.436 37.552 38.000 -0.020 0.000 1.057 138 I HN 0.112 nan 8.210 nan 0.000 0.413 139 K N 1.064 121.514 120.400 0.084 0.000 2.057 139 K HA -0.036 4.284 4.320 0.000 0.000 0.207 139 K C 2.196 179.007 176.600 0.352 0.000 1.049 139 K CA 1.665 58.033 56.287 0.135 0.000 0.931 139 K CB -0.380 32.069 32.500 -0.084 0.000 0.714 139 K HN 0.403 nan 8.250 nan 0.000 0.440 140 L N 0.967 122.426 121.223 0.392 0.000 2.093 140 L HA -0.162 4.178 4.340 0.000 0.000 0.208 140 L C 2.567 179.606 176.870 0.281 0.000 1.085 140 L CA 0.979 56.105 54.840 0.476 0.000 0.755 140 L CB -0.310 42.017 42.059 0.448 0.000 0.904 140 L HN 0.081 nan 8.230 nan 0.000 0.435 141 K N 0.124 120.609 120.400 0.142 0.000 2.097 141 K HA -0.204 4.116 4.320 0.000 0.000 0.206 141 K C 2.142 178.766 176.600 0.041 0.000 1.049 141 K CA 1.404 57.670 56.287 -0.035 0.000 0.933 141 K CB -0.051 32.374 32.500 -0.126 0.000 0.717 141 K HN 0.219 nan 8.250 nan 0.000 0.442 142 Q N 0.726 120.598 119.800 0.120 0.000 2.112 142 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 142 Q C 1.874 177.956 176.000 0.136 0.000 0.987 142 Q CA 1.717 57.591 55.803 0.117 0.000 0.858 142 Q CB 0.052 28.875 28.738 0.141 0.000 0.905 142 Q HN 0.065 nan 8.270 nan 0.000 0.420 143 K N -0.502 120.029 120.400 0.219 0.000 2.217 143 K HA -0.048 4.272 4.320 0.000 0.000 0.202 143 K C 2.124 178.886 176.600 0.270 0.000 1.051 143 K CA 1.539 57.971 56.287 0.241 0.000 0.952 143 K CB -0.571 32.107 32.500 0.297 0.000 0.736 143 K HN 0.521 nan 8.250 nan 0.000 0.453 144 T N -0.588 114.069 114.554 0.173 0.000 2.833 144 T HA -0.096 4.254 4.350 0.000 0.000 0.269 144 T C 1.803 176.520 174.700 0.028 0.000 1.054 144 T CA 1.400 63.507 62.100 0.011 0.000 1.135 144 T CB -0.521 68.186 68.868 -0.269 0.000 0.869 144 T HN 0.063 nan 8.240 nan 0.000 0.466 145 V N -1.441 118.487 119.914 0.025 0.000 3.444 145 V HA 0.335 4.455 4.120 0.000 0.000 0.308 145 V C 0.172 176.289 176.094 0.039 0.000 1.371 145 V CA -0.666 61.646 62.300 0.019 0.000 1.141 145 V CB -0.450 31.373 31.823 -0.001 0.000 1.037 145 V HN 0.196 nan 8.190 nan 0.000 0.433 146 D N 3.093 123.530 120.400 0.061 0.000 2.343 146 D HA 0.241 4.881 4.640 0.000 0.000 0.255 146 D C -1.144 175.181 176.300 0.042 0.000 1.187 146 D CA -2.006 52.026 54.000 0.052 0.000 0.875 146 D CB 2.093 42.930 40.800 0.062 0.000 1.136 146 D HN 0.231 nan 8.370 nan 0.000 0.469 147 P HA -0.050 nan 4.420 nan 0.000 0.233 147 P C 0.428 177.741 177.300 0.021 0.000 1.167 147 P CA 0.521 63.636 63.100 0.025 0.000 0.770 147 P CB 0.596 32.308 31.700 0.020 0.000 0.837 148 E N -0.238 119.973 120.200 0.019 0.000 2.478 148 E HA 0.083 4.433 4.350 0.000 0.000 0.194 148 E C 0.416 177.020 176.600 0.006 0.000 1.045 148 E CA 0.056 56.462 56.400 0.011 0.000 0.868 148 E CB 0.193 29.897 29.700 0.007 0.000 0.885 148 E HN 0.165 nan 8.360 nan 0.000 0.505 149 V N 2.240 122.163 119.914 0.014 0.000 2.364 149 V HA 0.158 4.278 4.120 0.000 0.000 0.272 149 V C 0.544 176.650 176.094 0.020 0.000 1.036 149 V CA -0.180 62.123 62.300 0.005 0.000 0.880 149 V CB 1.216 33.051 31.823 0.020 0.000 0.991 149 V HN 0.035 nan 8.190 nan 0.000 0.460 150 N N 2.662 121.366 118.700 0.006 0.000 2.612 150 N HA 0.166 4.906 4.740 0.000 0.000 0.224 150 N C 0.071 175.587 175.510 0.011 0.000 1.051 150 N CA 0.011 53.070 53.050 0.016 0.000 0.889 150 N CB 0.440 38.935 38.487 0.013 0.000 1.449 150 N HN 0.531 nan 8.380 nan 0.000 0.442 151 N N 0.770 119.464 118.700 -0.009 0.000 2.372 151 N HA 0.369 5.109 4.740 0.000 0.000 0.291 151 N C -1.359 174.113 175.510 -0.062 0.000 1.024 151 N CA -0.197 52.843 53.050 -0.015 0.000 0.873 151 N CB 2.682 41.170 38.487 0.002 0.000 1.206 151 N HN -0.192 nan 8.380 nan 0.000 0.486 152 V N 1.704 121.565 119.914 -0.089 0.000 2.656 152 V HA 0.463 4.583 4.120 0.000 0.000 0.307 152 V C -0.179 175.828 176.094 -0.145 0.000 1.051 152 V CA -0.796 61.390 62.300 -0.190 0.000 0.893 152 V CB 2.337 33.963 31.823 -0.328 0.000 0.999 152 V HN 0.298 nan 8.190 nan 0.000 0.426 153 V N 4.902 124.725 119.914 -0.151 0.000 2.487 153 V HA 0.570 4.690 4.120 0.000 0.000 0.298 153 V C -0.406 175.617 176.094 -0.119 0.000 1.028 153 V CA -0.602 61.626 62.300 -0.121 0.000 0.860 153 V CB 2.057 33.837 31.823 -0.071 0.000 0.991 153 V HN 0.718 nan 8.190 nan 0.000 0.427 154 V N 6.720 126.573 119.914 -0.102 0.000 2.495 154 V HA 0.659 4.779 4.120 0.000 0.000 0.298 154 V C -0.538 175.528 176.094 -0.047 0.000 1.031 154 V CA -0.383 61.876 62.300 -0.067 0.000 0.871 154 V CB 1.630 33.430 31.823 -0.038 0.000 0.988 154 V HN 0.721 nan 8.190 nan 0.000 0.432 155 I N 6.655 127.216 120.570 -0.015 0.000 2.312 155 I HA 0.796 4.966 4.170 0.000 0.000 0.290 155 I C 0.622 176.747 176.117 0.012 0.000 1.008 155 I CA 0.075 61.374 61.300 -0.002 0.000 1.226 155 I CB 1.171 39.192 38.000 0.036 0.000 1.371 155 I HN 1.144 nan 8.210 nan 0.000 0.468 156 G N 3.632 112.436 108.800 0.005 0.000 3.326 156 G HA2 -0.085 3.875 3.960 0.000 0.000 0.681 156 G HA3 -0.085 3.875 3.960 0.000 0.000 0.681 156 G C -0.173 174.742 174.900 0.025 0.000 1.255 156 G CA -0.333 44.779 45.100 0.020 0.000 0.976 156 G HN 0.725 nan 8.290 nan 0.000 0.563 157 S N 1.118 116.834 115.700 0.027 0.000 2.562 157 S HA 0.629 5.099 4.470 0.000 0.000 0.246 157 S C 1.218 175.860 174.600 0.071 0.000 1.056 157 S CA 0.572 58.791 58.200 0.032 0.000 1.042 157 S CB 0.858 64.063 63.200 0.008 0.000 0.822 157 S HN 1.715 nan 8.310 nan 0.000 0.465 158 G N 0.564 109.430 108.800 0.111 0.000 2.543 158 G HA2 0.373 4.333 3.960 0.000 0.000 0.267 158 G HA3 0.373 4.333 3.960 0.000 0.000 0.267 158 G C 0.276 175.300 174.900 0.207 0.000 1.406 158 G CA -0.852 44.377 45.100 0.215 0.000 1.048 158 G HN 0.242 nan 8.290 nan 0.000 0.548 159 Y N -0.288 120.072 120.300 0.101 0.000 2.053 159 Y HA -0.213 4.337 4.550 0.000 0.000 0.277 159 Y C 2.781 178.679 175.900 -0.004 0.000 1.159 159 Y CA 2.143 60.202 58.100 -0.068 0.000 1.125 159 Y CB -0.143 38.235 38.460 -0.136 0.000 0.969 159 Y HN 0.257 nan 8.280 nan 0.000 0.492 160 I N -0.699 120.038 120.570 0.279 0.000 2.252 160 I HA -0.243 3.927 4.170 0.000 0.000 0.245 160 I C 2.645 178.824 176.117 0.103 0.000 1.102 160 I CA 1.247 62.658 61.300 0.184 0.000 1.385 160 I CB -1.005 37.098 38.000 0.172 0.000 1.064 160 I HN 0.364 nan 8.210 nan 0.000 0.414 161 G N 1.541 110.397 108.800 0.094 0.000 2.440 161 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 161 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 161 G C 1.567 176.496 174.900 0.049 0.000 1.154 161 G CA 0.526 45.664 45.100 0.063 0.000 0.767 161 G HN 0.188 nan 8.290 nan 0.000 0.552 162 I N 1.104 121.691 120.570 0.028 0.000 2.439 162 I HA -0.040 4.130 4.170 0.000 0.000 0.251 162 I C 2.531 178.632 176.117 -0.027 0.000 1.139 162 I CA 0.714 62.018 61.300 0.006 0.000 1.438 162 I CB -1.111 36.877 38.000 -0.021 0.000 1.085 162 I HN 0.344 nan 8.210 nan 0.000 0.427 163 E N 1.123 121.289 120.200 -0.057 0.000 2.077 163 E HA -0.181 4.169 4.350 0.000 0.000 0.193 163 E C 2.353 178.956 176.600 0.006 0.000 0.989 163 E CA 1.420 57.776 56.400 -0.072 0.000 0.800 163 E CB -0.068 29.599 29.700 -0.055 0.000 0.746 163 E HN 0.461 nan 8.360 nan 0.000 0.452 164 A N 1.661 124.532 122.820 0.085 0.000 1.877 164 A HA -0.142 4.178 4.320 0.000 0.000 0.216 164 A C 2.421 180.174 177.584 0.281 0.000 1.186 164 A CA 1.814 53.978 52.037 0.212 0.000 0.620 164 A CB -0.686 18.431 19.000 0.194 0.000 0.822 164 A HN 0.296 nan 8.150 nan 0.000 0.443 165 A N -0.400 122.518 122.820 0.164 0.000 1.883 165 A HA -0.216 4.104 4.320 0.000 0.000 0.217 165 A C 2.064 179.757 177.584 0.182 0.000 1.186 165 A CA 1.928 54.066 52.037 0.169 0.000 0.624 165 A CB -0.627 18.443 19.000 0.117 0.000 0.822 165 A HN 0.682 nan 8.150 nan 0.000 0.444 166 E N -0.236 120.005 120.200 0.067 0.000 2.051 166 E HA -0.137 4.213 4.350 0.000 0.000 0.192 166 E C 2.161 178.705 176.600 -0.093 0.000 0.991 166 E CA 1.106 57.442 56.400 -0.107 0.000 0.799 166 E CB -0.276 29.148 29.700 -0.459 0.000 0.748 166 E HN 0.530 nan 8.360 nan 0.000 0.449 167 A N 0.210 122.971 122.820 -0.098 0.000 1.902 167 A HA -0.161 4.159 4.320 0.000 0.000 0.217 167 A C 1.910 179.347 177.584 -0.245 0.000 1.181 167 A CA 1.348 53.261 52.037 -0.207 0.000 0.623 167 A CB -0.842 17.988 19.000 -0.284 0.000 0.818 167 A HN 0.356 nan 8.150 nan 0.000 0.443 168 F N -0.091 119.860 119.950 0.001 0.000 2.206 168 F HA 0.041 4.568 4.527 0.000 0.000 0.298 168 F C 2.747 178.569 175.800 0.037 0.000 1.090 168 F CA 0.813 58.821 58.000 0.013 0.000 1.323 168 F CB -0.391 38.616 39.000 0.011 0.000 1.028 168 F HN 0.255 nan 8.300 nan 0.000 0.492 169 A N 0.123 123.084 122.820 0.234 0.000 1.877 169 A HA -0.205 4.115 4.320 0.000 0.000 0.216 169 A C 2.215 179.898 177.584 0.165 0.000 1.186 169 A CA 1.648 53.810 52.037 0.208 0.000 0.620 169 A CB -0.616 18.567 19.000 0.305 0.000 0.822 169 A HN 0.292 nan 8.150 nan 0.000 0.443 170 K N -0.391 120.090 120.400 0.135 0.000 2.147 170 K HA -0.054 4.266 4.320 0.000 0.000 0.205 170 K C 2.005 178.617 176.600 0.021 0.000 1.049 170 K CA 1.034 57.369 56.287 0.079 0.000 0.936 170 K CB -0.272 32.224 32.500 -0.006 0.000 0.722 170 K HN 0.448 nan 8.250 nan 0.000 0.446 171 A N 0.167 122.976 122.820 -0.018 0.000 2.209 171 A HA 0.086 4.406 4.320 0.000 0.000 0.212 171 A C 1.376 178.975 177.584 0.024 0.000 1.158 171 A CA 1.163 53.179 52.037 -0.034 0.000 0.742 171 A CB -0.266 18.671 19.000 -0.106 0.000 0.790 171 A HN 0.447 nan 8.150 nan 0.000 0.472 172 G N -1.350 107.485 108.800 0.058 0.000 2.154 172 G HA2 -0.149 3.811 3.960 0.000 0.000 0.186 172 G HA3 -0.149 3.811 3.960 0.000 0.000 0.186 172 G C -0.053 174.892 174.900 0.075 0.000 1.000 172 G CA 0.068 45.203 45.100 0.059 0.000 0.664 172 G HN 0.361 nan 8.290 nan 0.000 0.513 173 K N 0.276 120.744 120.400 0.113 0.000 2.087 173 K HA 0.605 4.925 4.320 0.000 0.000 0.255 173 K C 0.155 176.805 176.600 0.084 0.000 0.988 173 K CA -0.688 55.665 56.287 0.110 0.000 0.915 173 K CB 1.051 33.653 32.500 0.170 0.000 1.043 173 K HN 0.127 nan 8.250 nan 0.000 0.457 174 K N 0.725 121.156 120.400 0.052 0.000 2.297 174 K HA 0.305 4.625 4.320 0.000 0.000 0.286 174 K C -0.310 176.305 176.600 0.026 0.000 1.053 174 K CA -0.364 55.945 56.287 0.036 0.000 0.940 174 K CB 0.814 33.330 32.500 0.026 0.000 1.019 174 K HN 0.190 nan 8.250 nan 0.000 0.475 175 V N 2.301 122.231 119.914 0.026 0.000 2.715 175 V HA 0.521 4.641 4.120 0.000 0.000 0.310 175 V C -0.361 175.712 176.094 -0.034 0.000 1.054 175 V CA -0.802 61.501 62.300 0.004 0.000 0.928 175 V CB 2.260 34.116 31.823 0.056 0.000 1.007 175 V HN 0.798 nan 8.190 nan 0.000 0.437 176 T N 2.762 117.262 114.554 -0.089 0.000 2.879 176 T HA 0.547 4.897 4.350 0.000 0.000 0.290 176 T C -0.639 173.958 174.700 -0.171 0.000 0.993 176 T CA -0.409 61.591 62.100 -0.166 0.000 0.975 176 T CB 1.723 70.399 68.868 -0.320 0.000 0.981 176 T HN 0.348 nan 8.240 nan 0.000 0.439 177 V N 4.640 124.471 119.914 -0.139 0.000 2.427 177 V HA 0.554 4.674 4.120 0.000 0.000 0.286 177 V C -0.173 175.833 176.094 -0.148 0.000 1.034 177 V CA -0.690 61.548 62.300 -0.103 0.000 0.893 177 V CB 1.207 33.002 31.823 -0.046 0.000 0.982 177 V HN 0.773 nan 8.190 nan 0.000 0.452 178 I N 4.028 124.518 120.570 -0.134 0.000 2.465 178 I HA 0.613 4.783 4.170 0.000 0.000 0.291 178 I C -0.945 175.136 176.117 -0.060 0.000 1.014 178 I CA -0.252 60.971 61.300 -0.129 0.000 1.093 178 I CB 2.126 40.029 38.000 -0.160 0.000 1.267 178 I HN 0.555 nan 8.210 nan 0.000 0.431 179 D N 3.548 123.924 120.400 -0.040 0.000 2.654 179 D HA 0.356 4.996 4.640 0.000 0.000 0.231 179 D C 0.271 176.560 176.300 -0.018 0.000 1.239 179 D CA -0.467 53.519 54.000 -0.024 0.000 0.790 179 D CB 2.103 42.892 40.800 -0.019 0.000 1.480 179 D HN 0.303 nan 8.370 nan 0.000 0.442 180 I N 0.767 121.326 120.570 -0.018 0.000 2.439 180 I HA 0.008 4.178 4.170 0.000 0.000 0.251 180 I C 1.234 177.338 176.117 -0.021 0.000 1.139 180 I CA 0.504 61.794 61.300 -0.018 0.000 1.438 180 I CB -0.591 37.395 38.000 -0.023 0.000 1.085 180 I HN 0.222 nan 8.210 nan 0.000 0.427 181 L N 2.186 123.394 121.223 -0.025 0.000 2.483 181 L HA -0.023 4.317 4.340 0.000 0.000 0.276 181 L C 1.005 177.862 176.870 -0.022 0.000 1.213 181 L CA 0.131 54.955 54.840 -0.026 0.000 0.843 181 L CB 0.115 42.158 42.059 -0.028 0.000 1.107 181 L HN 0.314 nan 8.230 nan 0.000 0.487 182 D N -0.264 120.123 120.400 -0.022 0.000 2.340 182 D HA 0.044 4.684 4.640 0.000 0.000 0.220 182 D C 0.235 176.521 176.300 -0.022 0.000 1.039 182 D CA 0.205 54.193 54.000 -0.020 0.000 0.866 182 D CB 0.252 41.041 40.800 -0.018 0.000 0.913 182 D HN 0.319 nan 8.370 nan 0.000 0.523 183 R N 0.750 121.236 120.500 -0.025 0.000 2.538 183 R HA 0.370 4.710 4.340 0.000 0.000 0.292 183 R C -2.685 173.601 176.300 -0.024 0.000 1.008 183 R CA -1.992 54.091 56.100 -0.028 0.000 0.896 183 R CB 2.186 32.467 30.300 -0.031 0.000 1.187 183 R HN 0.024 nan 8.270 nan 0.000 0.440 184 P HA 0.018 nan 4.420 nan 0.000 0.269 184 P C 0.121 177.412 177.300 -0.015 0.000 1.209 184 P CA 0.079 63.170 63.100 -0.015 0.000 0.776 184 P CB 0.830 32.516 31.700 -0.024 0.000 0.876 185 L N 0.685 121.931 121.223 0.038 0.000 4.179 185 L HA -0.268 4.072 4.340 0.000 0.000 0.418 185 L C 1.839 178.759 176.870 0.084 0.000 1.168 185 L CA 0.684 55.591 54.840 0.111 0.000 0.972 185 L CB -2.238 39.792 42.059 -0.048 0.000 2.005 185 L HN 0.643 nan 8.230 nan 0.000 0.935 186 G N -0.550 108.256 108.800 0.010 0.000 2.479 186 G HA2 -0.120 3.840 3.960 0.000 0.000 0.220 186 G HA3 -0.120 3.840 3.960 0.000 0.000 0.220 186 G C 1.266 176.105 174.900 -0.102 0.000 1.115 186 G CA 0.879 45.952 45.100 -0.046 0.000 0.757 186 G HN 0.315 nan 8.290 nan 0.000 0.560 187 V N -0.619 119.198 119.914 -0.161 0.000 2.759 187 V HA -0.091 4.029 4.120 0.000 0.000 0.256 187 V C 2.034 177.773 176.094 -0.591 0.000 1.080 187 V CA 1.317 63.367 62.300 -0.417 0.000 1.101 187 V CB -0.521 30.972 31.823 -0.550 0.000 0.698 187 V HN 0.533 nan 8.190 nan 0.000 0.477 188 Y N -2.126 118.138 120.300 -0.061 0.000 2.539 188 Y HA 0.411 4.961 4.550 0.000 0.000 0.284 188 Y C 0.568 176.342 175.900 -0.210 0.000 1.134 188 Y CA -0.366 57.695 58.100 -0.065 0.000 1.251 188 Y CB 0.400 38.877 38.460 0.028 0.000 1.260 188 Y HN 0.021 nan 8.280 nan 0.000 0.528 189 L N 0.266 121.404 121.223 -0.142 0.000 2.354 189 L HA 0.384 4.724 4.340 0.000 0.000 0.264 189 L C -0.629 176.156 176.870 -0.141 0.000 1.008 189 L CA -1.149 53.516 54.840 -0.292 0.000 0.819 189 L CB 1.350 43.148 42.059 -0.436 0.000 1.339 189 L HN -0.008 nan 8.230 nan 0.000 0.420 190 D N 0.269 120.632 120.400 -0.062 0.000 2.451 190 D HA 0.213 4.853 4.640 0.000 0.000 0.259 190 D C 0.912 177.285 176.300 0.123 0.000 1.201 190 D CA -0.427 53.610 54.000 0.061 0.000 1.028 190 D CB 1.145 42.017 40.800 0.120 0.000 1.095 190 D HN 0.359 nan 8.370 nan 0.000 0.539 191 K N 0.346 120.790 120.400 0.073 0.000 2.063 191 K HA -0.148 4.172 4.320 0.000 0.000 0.208 191 K C 1.581 178.192 176.600 0.018 0.000 1.048 191 K CA 1.131 57.437 56.287 0.031 0.000 0.928 191 K CB 0.114 32.622 32.500 0.012 0.000 0.713 191 K HN 0.413 nan 8.250 nan 0.000 0.442 192 E N -0.156 120.059 120.200 0.026 0.000 2.267 192 E HA -0.203 4.147 4.350 0.000 0.000 0.197 192 E C 1.721 178.164 176.600 -0.262 0.000 0.998 192 E CA 1.214 57.563 56.400 -0.085 0.000 0.830 192 E CB -0.398 29.240 29.700 -0.103 0.000 0.751 192 E HN 0.343 nan 8.360 nan 0.000 0.491 193 F N 2.056 121.908 119.950 -0.162 0.000 2.220 193 F HA -0.022 4.505 4.527 0.000 0.000 0.290 193 F C 2.868 178.460 175.800 -0.347 0.000 1.080 193 F CA 1.546 59.345 58.000 -0.336 0.000 1.318 193 F CB -0.787 38.032 39.000 -0.300 0.000 1.063 193 F HN 0.044 nan 8.300 nan 0.000 0.498 194 T N -2.741 111.782 114.554 -0.052 0.000 2.962 194 T HA -0.127 4.223 4.350 0.000 0.000 0.270 194 T C 1.337 175.959 174.700 -0.131 0.000 1.088 194 T CA 1.387 63.416 62.100 -0.119 0.000 1.127 194 T CB -0.446 68.374 68.868 -0.081 0.000 0.883 194 T HN 0.047 nan 8.240 nan 0.000 0.493 195 D N 1.226 121.555 120.400 -0.118 0.000 2.144 195 D HA -0.014 4.626 4.640 0.000 0.000 0.200 195 D C 2.266 178.473 176.300 -0.156 0.000 0.978 195 D CA 0.617 54.552 54.000 -0.108 0.000 0.833 195 D CB -0.378 40.379 40.800 -0.072 0.000 0.961 195 D HN 0.324 nan 8.370 nan 0.000 0.470 196 V N 0.742 120.503 119.914 -0.255 0.000 2.379 196 V HA -0.173 3.947 4.120 0.000 0.000 0.245 196 V C 2.361 178.210 176.094 -0.408 0.000 1.044 196 V CA 0.885 62.967 62.300 -0.364 0.000 1.036 196 V CB -0.256 31.168 31.823 -0.666 0.000 0.664 196 V HN 0.137 nan 8.190 nan 0.000 0.453 197 L N -0.002 120.984 121.223 -0.395 0.000 2.083 197 L HA -0.122 4.218 4.340 0.000 0.000 0.209 197 L C 2.569 179.345 176.870 -0.156 0.000 1.083 197 L CA 2.122 56.786 54.840 -0.293 0.000 0.752 197 L CB -1.401 40.509 42.059 -0.248 0.000 0.899 197 L HN 0.343 nan 8.230 nan 0.000 0.433 198 T N -1.193 113.281 114.554 -0.134 0.000 2.674 198 T HA -0.238 4.112 4.350 0.000 0.000 0.265 198 T C 1.806 176.452 174.700 -0.090 0.000 1.039 198 T CA 1.551 63.597 62.100 -0.089 0.000 1.150 198 T CB -0.079 68.743 68.868 -0.075 0.000 0.864 198 T HN 0.372 nan 8.240 nan 0.000 0.427 199 E N 0.499 120.640 120.200 -0.099 0.000 2.058 199 E HA -0.237 4.113 4.350 0.000 0.000 0.194 199 E C 2.228 178.777 176.600 -0.085 0.000 0.997 199 E CA 1.462 57.815 56.400 -0.078 0.000 0.801 199 E CB -0.054 29.607 29.700 -0.065 0.000 0.746 199 E HN 0.385 nan 8.360 nan 0.000 0.450 200 E N 0.399 120.541 120.200 -0.097 0.000 2.058 200 E HA -0.207 4.143 4.350 0.000 0.000 0.194 200 E C 2.015 178.483 176.600 -0.219 0.000 0.997 200 E CA 1.832 58.187 56.400 -0.075 0.000 0.801 200 E CB -0.178 29.528 29.700 0.009 0.000 0.746 200 E HN 0.323 nan 8.360 nan 0.000 0.450 201 M N -0.098 119.392 119.600 -0.184 0.000 2.159 201 M HA -0.132 4.348 4.480 0.000 0.000 0.263 201 M C 2.166 178.324 176.300 -0.236 0.000 1.063 201 M CA 1.653 56.798 55.300 -0.258 0.000 1.110 201 M CB -0.293 32.288 32.600 -0.032 0.000 1.374 201 M HN 0.139 nan 8.290 nan 0.000 0.411 202 E N 0.523 120.637 120.200 -0.143 0.000 2.153 202 E HA -0.135 4.215 4.350 0.000 0.000 0.194 202 E C 1.960 178.488 176.600 -0.119 0.000 0.988 202 E CA 1.107 57.444 56.400 -0.105 0.000 0.811 202 E CB -0.145 29.514 29.700 -0.069 0.000 0.746 202 E HN 0.503 nan 8.360 nan 0.000 0.466 203 A N 0.987 123.720 122.820 -0.145 0.000 2.172 203 A HA -0.109 4.211 4.320 0.000 0.000 0.216 203 A C 1.017 178.487 177.584 -0.190 0.000 1.154 203 A CA 0.962 52.918 52.037 -0.135 0.000 0.701 203 A CB -0.211 18.722 19.000 -0.113 0.000 0.789 203 A HN 0.123 nan 8.150 nan 0.000 0.465 204 N N 0.174 118.692 118.700 -0.302 0.000 2.467 204 N HA 0.169 4.909 4.740 0.000 0.000 0.278 204 N C -0.452 174.964 175.510 -0.157 0.000 1.306 204 N CA -0.271 52.584 53.050 -0.326 0.000 0.905 204 N CB 0.371 38.362 38.487 -0.826 0.000 1.236 204 N HN 0.240 nan 8.380 nan 0.000 0.509 205 N N 0.177 118.822 118.700 -0.091 0.000 2.776 205 N HA -0.166 4.574 4.740 0.000 0.000 0.250 205 N C -1.253 174.249 175.510 -0.014 0.000 1.112 205 N CA 0.861 53.892 53.050 -0.032 0.000 0.733 205 N CB -1.174 37.315 38.487 0.003 0.000 1.097 205 N HN 0.429 nan 8.380 nan 0.000 0.558 206 I N 0.181 120.729 120.570 -0.037 0.000 2.406 206 I HA 0.236 4.406 4.170 0.000 0.000 0.290 206 I C 0.309 176.407 176.117 -0.031 0.000 0.999 206 I CA -0.505 60.787 61.300 -0.014 0.000 1.124 206 I CB 1.912 39.920 38.000 0.013 0.000 1.289 206 I HN -0.169 nan 8.210 nan 0.000 0.441 207 T N 6.634 121.168 114.554 -0.033 0.000 2.837 207 T HA 0.470 4.820 4.350 0.000 0.000 0.285 207 T C -0.371 174.293 174.700 -0.061 0.000 0.984 207 T CA -0.202 61.876 62.100 -0.038 0.000 1.049 207 T CB 1.558 70.411 68.868 -0.025 0.000 0.947 207 T HN 0.367 nan 8.240 nan 0.000 0.472 208 I N 3.006 123.546 120.570 -0.050 0.000 2.390 208 I HA 0.628 4.798 4.170 0.000 0.000 0.283 208 I C -0.334 175.752 176.117 -0.050 0.000 1.016 208 I CA -0.936 60.330 61.300 -0.056 0.000 1.151 208 I CB 0.484 38.461 38.000 -0.039 0.000 1.293 208 I HN 0.663 nan 8.210 nan 0.000 0.458 209 A N 5.889 128.660 122.820 -0.081 0.000 2.478 209 A HA 0.620 4.940 4.320 0.000 0.000 0.327 209 A C 0.414 177.981 177.584 -0.030 0.000 1.431 209 A CA -0.091 51.919 52.037 -0.044 0.000 1.014 209 A CB -0.590 18.349 19.000 -0.103 0.000 1.143 209 A HN 0.769 nan 8.150 nan 0.000 0.532 210 T N -0.880 113.667 114.554 -0.011 0.000 2.902 210 T HA 0.581 4.931 4.350 0.000 0.000 0.280 210 T C 1.072 175.772 174.700 0.000 0.000 0.992 210 T CA 0.191 62.285 62.100 -0.011 0.000 1.015 210 T CB 1.374 70.233 68.868 -0.015 0.000 1.044 210 T HN 2.120 nan 8.240 nan 0.000 0.520 211 G N 0.740 109.537 108.800 -0.005 0.000 2.198 211 G HA2 -0.198 3.762 3.960 0.000 0.000 0.260 211 G HA3 -0.198 3.762 3.960 0.000 0.000 0.260 211 G C -0.290 174.614 174.900 0.007 0.000 1.025 211 G CA 0.287 45.386 45.100 -0.002 0.000 0.769 211 G HN 0.938 nan 8.290 nan 0.000 0.507 212 E N 0.123 120.330 120.200 0.012 0.000 2.210 212 E HA 0.467 4.817 4.350 0.000 0.000 0.266 212 E C -0.465 176.142 176.600 0.011 0.000 0.883 212 E CA -0.611 55.804 56.400 0.025 0.000 0.761 212 E CB 1.542 31.282 29.700 0.067 0.000 1.156 212 E HN 0.120 nan 8.360 nan 0.000 0.412 213 T N 1.797 116.354 114.554 0.005 0.000 2.806 213 T HA 0.210 4.560 4.350 0.000 0.000 0.290 213 T C 0.129 174.822 174.700 -0.012 0.000 0.966 213 T CA -0.564 61.532 62.100 -0.007 0.000 1.060 213 T CB 0.956 69.818 68.868 -0.010 0.000 0.927 213 T HN 0.112 nan 8.240 nan 0.000 0.485 214 V N 4.166 124.061 119.914 -0.032 0.000 2.488 214 V HA 0.154 4.274 4.120 0.000 0.000 0.277 214 V C 1.078 177.113 176.094 -0.099 0.000 1.046 214 V CA 0.083 62.338 62.300 -0.076 0.000 0.986 214 V CB 0.983 32.732 31.823 -0.125 0.000 0.989 214 V HN 0.945 nan 8.190 nan 0.000 0.475 215 E N 4.029 124.164 120.200 -0.108 0.000 2.206 215 E HA 0.205 4.555 4.350 0.000 0.000 0.195 215 E C 0.324 176.844 176.600 -0.133 0.000 0.935 215 E CA 0.188 56.532 56.400 -0.094 0.000 0.875 215 E CB 0.576 30.242 29.700 -0.057 0.000 0.841 215 E HN 0.763 nan 8.360 nan 0.000 0.477 216 R N -0.429 119.958 120.500 -0.189 0.000 2.664 216 R HA 0.375 4.715 4.340 0.000 0.000 0.266 216 R C -1.723 174.447 176.300 -0.217 0.000 1.046 216 R CA -0.821 55.173 56.100 -0.177 0.000 0.885 216 R CB 0.530 30.799 30.300 -0.051 0.000 1.254 216 R HN -0.157 nan 8.270 nan 0.000 0.465 217 Y N 0.323 120.633 120.300 0.017 0.000 2.387 217 Y HA 0.458 5.008 4.550 -0.000 0.000 0.336 217 Y C 0.083 175.989 175.900 0.010 0.000 1.067 217 Y CA -0.652 57.457 58.100 0.015 0.000 1.114 217 Y CB 2.066 40.533 38.460 0.011 0.000 1.208 217 Y HN 0.521 nan 8.280 nan 0.000 0.458 218 E N 0.773 121.069 120.200 0.161 0.000 2.238 218 E HA 0.772 5.122 4.350 0.000 0.000 0.267 218 E C -0.706 175.938 176.600 0.073 0.000 0.887 218 E CA -0.824 55.630 56.400 0.090 0.000 0.769 218 E CB 2.234 31.965 29.700 0.052 0.000 1.187 218 E HN 0.877 nan 8.360 nan 0.000 0.416 219 G N 1.947 110.776 108.800 0.048 0.000 2.368 219 G HA2 0.066 4.026 3.960 0.000 0.000 0.303 219 G HA3 0.066 4.026 3.960 0.000 0.000 0.303 219 G C -1.832 173.081 174.900 0.021 0.000 1.590 219 G CA -1.046 44.072 45.100 0.029 0.000 0.938 219 G HN 0.499 nan 8.290 nan 0.000 0.675 220 D N 0.200 120.608 120.400 0.013 0.000 2.441 220 D HA 0.524 5.164 4.640 0.000 0.000 0.221 220 D C 1.446 177.750 176.300 0.007 0.000 1.156 220 D CA 1.541 55.547 54.000 0.011 0.000 0.896 220 D CB 0.218 41.023 40.800 0.008 0.000 1.028 220 D HN 1.702 nan 8.370 nan 0.000 0.509 221 G N 4.458 113.262 108.800 0.008 0.000 2.498 221 G HA2 -0.299 3.661 3.960 0.000 0.000 0.229 221 G HA3 -0.299 3.661 3.960 0.000 0.000 0.229 221 G C 0.380 175.280 174.900 -0.001 0.000 1.156 221 G CA 0.462 45.565 45.100 0.005 0.000 0.680 221 G HN 0.724 nan 8.290 nan 0.000 0.512 222 R N 0.139 120.636 120.500 -0.006 0.000 2.854 222 R HA 0.752 5.092 4.340 0.000 0.000 0.271 222 R C 0.276 176.563 176.300 -0.023 0.000 0.996 222 R CA -0.561 55.527 56.100 -0.019 0.000 0.961 222 R CB 1.801 32.089 30.300 -0.020 0.000 1.182 222 R HN 0.620 nan 8.270 nan 0.000 0.479 223 V N 0.054 119.940 119.914 -0.046 0.000 2.872 223 V HA 0.031 4.151 4.120 0.000 0.000 0.307 223 V C 0.387 176.476 176.094 -0.008 0.000 1.072 223 V CA -0.077 62.210 62.300 -0.022 0.000 1.148 223 V CB 0.686 32.487 31.823 -0.036 0.000 0.954 223 V HN 0.945 nan 8.190 nan 0.000 0.490 224 Q N 1.010 120.822 119.800 0.021 0.000 2.167 224 Q HA 0.352 4.692 4.340 0.000 0.000 0.251 224 Q C 0.172 176.194 176.000 0.037 0.000 0.768 224 Q CA -0.015 55.800 55.803 0.019 0.000 0.944 224 Q CB 1.036 29.784 28.738 0.016 0.000 1.179 224 Q HN 0.819 nan 8.270 nan 0.000 0.478 225 K N -0.112 120.327 120.400 0.064 0.000 2.546 225 K HA 0.515 4.835 4.320 0.000 0.000 0.264 225 K C -1.880 174.789 176.600 0.115 0.000 0.937 225 K CA -0.491 55.840 56.287 0.074 0.000 0.833 225 K CB 2.447 34.973 32.500 0.043 0.000 1.378 225 K HN -0.168 nan 8.250 nan 0.000 0.432 226 V N 3.464 123.457 119.914 0.132 0.000 2.448 226 V HA 0.530 4.650 4.120 0.000 0.000 0.295 226 V C -0.893 175.257 176.094 0.094 0.000 1.025 226 V CA -0.844 61.532 62.300 0.126 0.000 0.859 226 V CB 1.729 33.649 31.823 0.161 0.000 0.988 226 V HN 0.523 nan 8.190 nan 0.000 0.431 227 V N 4.539 124.456 119.914 0.005 0.000 2.448 227 V HA 0.661 4.781 4.120 0.000 0.000 0.295 227 V C 0.353 176.434 176.094 -0.022 0.000 1.025 227 V CA -0.287 62.001 62.300 -0.020 0.000 0.859 227 V CB 2.125 33.924 31.823 -0.039 0.000 0.988 227 V HN 1.042 nan 8.190 nan 0.000 0.431 228 T N -0.455 114.101 114.554 0.004 0.000 2.927 228 T HA 0.342 4.692 4.350 0.000 0.000 0.286 228 T C 0.813 175.506 174.700 -0.013 0.000 1.040 228 T CA -0.183 61.928 62.100 0.019 0.000 1.010 228 T CB 1.657 70.591 68.868 0.110 0.000 1.177 228 T HN 0.655 nan 8.240 nan 0.000 0.546 229 D N 0.036 120.432 120.400 -0.007 0.000 2.264 229 D HA -0.063 4.577 4.640 0.000 0.000 0.208 229 D C 1.274 177.564 176.300 -0.017 0.000 0.966 229 D CA 0.915 54.906 54.000 -0.015 0.000 0.864 229 D CB -0.075 40.719 40.800 -0.010 0.000 0.933 229 D HN 0.437 nan 8.370 nan 0.000 0.499 230 K N -0.775 119.620 120.400 -0.008 0.000 2.354 230 K HA 0.236 4.556 4.320 0.000 0.000 0.194 230 K C 0.128 176.692 176.600 -0.060 0.000 1.038 230 K CA -0.136 56.140 56.287 -0.017 0.000 1.052 230 K CB 0.636 33.142 32.500 0.012 0.000 0.861 230 K HN 0.007 nan 8.250 nan 0.000 0.535 231 N N -1.252 117.382 118.700 -0.111 0.000 3.227 231 N HA 0.476 5.216 4.740 0.000 0.000 0.241 231 N C -2.063 173.202 175.510 -0.409 0.000 1.480 231 N CA -0.366 52.512 53.050 -0.286 0.000 0.886 231 N CB 1.427 39.679 38.487 -0.392 0.000 1.406 231 N HN -0.115 nan 8.380 nan 0.000 0.514 232 A N 0.831 123.313 122.820 -0.563 0.000 2.414 232 A HA 0.777 5.097 4.320 0.000 0.000 0.306 232 A C -1.955 175.267 177.584 -0.602 0.000 1.054 232 A CA -0.332 51.453 52.037 -0.421 0.000 0.724 232 A CB 0.914 19.798 19.000 -0.193 0.000 1.267 232 A HN 0.482 nan 8.150 nan 0.000 0.418 233 Y N 0.822 121.115 120.300 -0.011 0.000 2.442 233 Y HA 0.364 4.914 4.550 -0.000 0.000 0.344 233 Y C -0.278 175.620 175.900 -0.005 0.000 0.976 233 Y CA -0.955 57.140 58.100 -0.009 0.000 1.040 233 Y CB 1.723 40.176 38.460 -0.010 0.000 1.228 233 Y HN 0.610 nan 8.280 nan 0.000 0.451 234 D N 2.065 122.542 120.400 0.129 0.000 2.382 234 D HA 0.490 5.130 4.640 0.000 0.000 0.245 234 D C -0.529 175.812 176.300 0.069 0.000 1.120 234 D CA 0.375 54.419 54.000 0.074 0.000 0.890 234 D CB 1.445 42.271 40.800 0.044 0.000 1.201 234 D HN 0.659 nan 8.370 nan 0.000 0.433 235 A N 1.739 124.582 122.820 0.040 0.000 2.437 235 A HA 0.319 4.639 4.320 0.000 0.000 0.293 235 A C -0.072 177.497 177.584 -0.025 0.000 1.038 235 A CA -0.696 51.344 52.037 0.005 0.000 0.708 235 A CB 1.371 20.384 19.000 0.021 0.000 1.251 235 A HN 0.342 nan 8.150 nan 0.000 0.409 236 D N 0.534 120.900 120.400 -0.058 0.000 2.338 236 D HA 0.185 4.825 4.640 0.000 0.000 0.208 236 D C -0.105 176.112 176.300 -0.138 0.000 0.997 236 D CA 0.955 54.910 54.000 -0.074 0.000 0.880 236 D CB 0.706 41.472 40.800 -0.058 0.000 0.980 236 D HN 0.389 nan 8.370 nan 0.000 0.509 237 L N 0.492 121.601 121.223 -0.189 0.000 2.472 237 L HA 0.400 4.740 4.340 0.000 0.000 0.260 237 L C -1.612 175.096 176.870 -0.270 0.000 0.963 237 L CA -0.719 53.939 54.840 -0.304 0.000 0.829 237 L CB 2.494 44.309 42.059 -0.407 0.000 1.348 237 L HN -0.352 nan 8.230 nan 0.000 0.408 238 V N 4.364 124.119 119.914 -0.265 0.000 2.680 238 V HA 0.687 4.807 4.120 0.000 0.000 0.309 238 V C -0.808 175.175 176.094 -0.185 0.000 1.052 238 V CA -0.702 61.497 62.300 -0.168 0.000 0.908 238 V CB 2.100 33.882 31.823 -0.069 0.000 1.001 238 V HN 0.523 nan 8.190 nan 0.000 0.431 239 V N 4.679 124.507 119.914 -0.145 0.000 2.444 239 V HA 0.404 4.524 4.120 0.000 0.000 0.294 239 V C -0.307 175.753 176.094 -0.057 0.000 1.022 239 V CA -0.619 61.616 62.300 -0.108 0.000 0.850 239 V CB 1.962 33.727 31.823 -0.096 0.000 0.992 239 V HN 0.599 nan 8.190 nan 0.000 0.426 240 V N 4.605 124.482 119.914 -0.062 0.000 2.334 240 V HA 0.615 4.735 4.120 0.000 0.000 0.267 240 V C 0.642 176.730 176.094 -0.009 0.000 1.040 240 V CA -0.044 62.252 62.300 -0.006 0.000 0.866 240 V CB 1.165 33.000 31.823 0.021 0.000 1.019 240 V HN 0.973 nan 8.190 nan 0.000 0.468 241 A N 4.499 127.332 122.820 0.021 0.000 3.204 241 A HA 0.555 4.875 4.320 0.000 0.000 0.327 241 A C 0.680 178.299 177.584 0.057 0.000 0.998 241 A CA -0.014 52.047 52.037 0.040 0.000 0.891 241 A CB 0.723 19.752 19.000 0.049 0.000 1.061 241 A HN 0.891 nan 8.150 nan 0.000 0.478 242 V N -2.469 117.486 119.914 0.069 0.000 3.263 242 V HA 0.657 4.777 4.120 0.000 0.000 0.248 242 V C 0.831 176.943 176.094 0.030 0.000 1.145 242 V CA 0.739 63.071 62.300 0.052 0.000 1.107 242 V CB -0.299 31.563 31.823 0.065 0.000 0.797 242 V HN 1.174 nan 8.190 nan 0.000 0.467 243 G N -1.222 107.621 108.800 0.072 0.000 2.342 243 G HA2 0.507 4.467 3.960 0.000 0.000 0.297 243 G HA3 0.507 4.467 3.960 0.000 0.000 0.297 243 G C -2.039 172.934 174.900 0.122 0.000 1.313 243 G CA 0.152 45.276 45.100 0.041 0.000 0.830 243 G HN 0.345 nan 8.290 nan 0.000 0.506 244 V N -0.122 119.852 119.914 0.101 0.000 3.007 244 V HA 0.893 5.013 4.120 0.000 0.000 0.311 244 V C -0.494 175.690 176.094 0.150 0.000 1.120 244 V CA -0.900 61.480 62.300 0.133 0.000 0.980 244 V CB 2.156 34.034 31.823 0.090 0.000 1.033 244 V HN 1.008 nan 8.190 nan 0.000 0.429 245 R N 4.703 125.309 120.500 0.178 0.000 2.575 245 R HA 0.601 4.941 4.340 0.000 0.000 0.293 245 R C -2.932 173.449 176.300 0.135 0.000 0.983 245 R CA -1.872 54.337 56.100 0.182 0.000 0.887 245 R CB 2.574 33.030 30.300 0.260 0.000 1.184 245 R HN 0.431 nan 8.270 nan 0.000 0.445 246 P HA 0.029 nan 4.420 nan 0.000 0.268 246 P C -0.975 176.405 177.300 0.133 0.000 1.204 246 P CA -0.102 63.062 63.100 0.107 0.000 0.768 246 P CB 0.506 32.254 31.700 0.081 0.000 0.842 247 N N 1.793 120.593 118.700 0.166 0.000 3.178 247 N HA 0.048 4.788 4.740 0.000 0.000 0.300 247 N C 0.244 175.950 175.510 0.327 0.000 1.242 247 N CA 0.068 53.257 53.050 0.233 0.000 1.192 247 N CB -0.584 38.041 38.487 0.231 0.000 1.463 247 N HN 0.295 nan 8.380 nan 0.000 0.539 248 T N -3.190 111.474 114.554 0.183 0.000 3.043 248 T HA 0.312 4.662 4.350 0.000 0.000 0.272 248 T C 1.646 176.298 174.700 -0.081 0.000 0.990 248 T CA 0.100 62.190 62.100 -0.017 0.000 0.897 248 T CB 0.198 69.029 68.868 -0.061 0.000 1.111 248 T HN 0.163 nan 8.240 nan 0.000 0.529 249 A N 2.750 125.637 122.820 0.112 0.000 1.903 249 A HA -0.121 4.199 4.320 0.000 0.000 0.219 249 A C 2.161 179.795 177.584 0.084 0.000 1.191 249 A CA 1.895 53.990 52.037 0.095 0.000 0.638 249 A CB -1.469 17.617 19.000 0.145 0.000 0.823 249 A HN 0.891 nan 8.150 nan 0.000 0.451 250 W N -0.250 121.055 121.300 0.008 0.000 2.387 250 W HA -0.031 4.629 4.660 0.000 0.000 0.272 250 W C 1.042 177.561 176.519 -0.000 0.000 1.224 250 W CA 0.972 58.318 57.345 0.002 0.000 1.210 250 W CB -1.176 28.284 29.460 0.000 0.000 1.125 250 W HN 0.278 nan 8.180 nan 0.000 0.572 251 L N 0.846 121.662 121.223 -0.677 0.000 2.592 251 L HA 0.145 4.485 4.340 0.000 0.000 0.227 251 L C 1.415 178.107 176.870 -0.297 0.000 1.127 251 L CA 0.202 54.662 54.840 -0.632 0.000 0.884 251 L CB -0.587 40.973 42.059 -0.832 0.000 1.065 251 L HN -0.255 nan 8.230 nan 0.000 0.457 252 K N 0.852 121.143 120.400 -0.182 0.000 2.436 252 K HA 0.173 4.493 4.320 0.000 0.000 0.282 252 K C 1.132 177.681 176.600 -0.085 0.000 1.044 252 K CA 0.940 57.161 56.287 -0.109 0.000 1.028 252 K CB 0.319 32.785 32.500 -0.057 0.000 0.919 252 K HN 0.216 nan 8.250 nan 0.000 0.474 253 G N 2.761 111.511 108.800 -0.085 0.000 2.299 253 G HA2 -0.308 3.652 3.960 0.000 0.000 0.237 253 G HA3 -0.308 3.652 3.960 0.000 0.000 0.237 253 G C 0.958 175.813 174.900 -0.074 0.000 1.027 253 G CA 0.523 45.584 45.100 -0.065 0.000 0.619 253 G HN 0.648 nan 8.290 nan 0.000 0.513 254 T N 0.680 115.172 114.554 -0.102 0.000 2.852 254 T HA 0.427 4.777 4.350 0.000 0.000 0.256 254 T C 1.075 175.705 174.700 -0.117 0.000 1.038 254 T CA 1.234 63.273 62.100 -0.103 0.000 1.141 254 T CB 0.129 68.917 68.868 -0.132 0.000 0.869 254 T HN 0.387 nan 8.240 nan 0.000 0.439 255 L N 0.742 121.873 121.223 -0.152 0.000 2.341 255 L HA 0.468 4.808 4.340 0.000 0.000 0.267 255 L C -0.366 176.422 176.870 -0.137 0.000 1.009 255 L CA -1.033 53.719 54.840 -0.146 0.000 0.819 255 L CB 2.309 44.262 42.059 -0.176 0.000 1.323 255 L HN -0.002 nan 8.230 nan 0.000 0.425 256 E N 2.396 122.519 120.200 -0.129 0.000 2.344 256 E HA 0.414 4.765 4.350 0.000 0.000 0.270 256 E C -1.180 175.320 176.600 -0.168 0.000 1.021 256 E CA -0.074 56.242 56.400 -0.139 0.000 0.887 256 E CB 0.952 30.568 29.700 -0.140 0.000 0.997 256 E HN 0.287 nan 8.360 nan 0.000 0.429 257 L N 2.913 124.040 121.223 -0.161 0.000 2.354 257 L HA 0.388 4.728 4.340 0.000 0.000 0.269 257 L C 0.291 177.062 176.870 -0.165 0.000 1.005 257 L CA -1.088 53.667 54.840 -0.141 0.000 0.819 257 L CB 1.496 43.507 42.059 -0.081 0.000 1.311 257 L HN 0.499 nan 8.230 nan 0.000 0.423 258 H N 2.364 121.414 119.070 -0.033 0.000 2.671 258 H HA 0.071 4.627 4.556 0.000 0.000 0.372 258 H C -1.481 173.835 175.328 -0.021 0.000 1.227 258 H CA -1.132 54.900 56.048 -0.026 0.000 1.426 258 H CB 0.968 30.714 29.762 -0.026 0.000 1.480 258 H HN 0.387 nan 8.280 nan 0.000 0.611 259 P HA -0.166 nan 4.420 nan 0.000 0.220 259 P C 0.717 178.047 177.300 0.050 0.000 1.144 259 P CA 1.425 64.556 63.100 0.053 0.000 0.800 259 P CB 0.199 31.924 31.700 0.041 0.000 0.772 260 N N -1.327 117.410 118.700 0.061 0.000 2.322 260 N HA 0.112 4.852 4.740 0.000 0.000 0.194 260 N C 1.287 176.831 175.510 0.057 0.000 1.126 260 N CA 0.579 53.657 53.050 0.046 0.000 0.845 260 N CB -0.600 37.898 38.487 0.019 0.000 0.976 260 N HN 0.220 nan 8.380 nan 0.000 0.475 261 G N -0.273 108.563 108.800 0.060 0.000 2.213 261 G HA2 -0.236 3.724 3.960 0.000 0.000 0.236 261 G HA3 -0.236 3.724 3.960 0.000 0.000 0.236 261 G C -0.242 174.690 174.900 0.053 0.000 0.991 261 G CA 0.053 45.181 45.100 0.046 0.000 0.629 261 G HN 0.315 nan 8.290 nan 0.000 0.517 262 L N 1.499 122.775 121.223 0.089 0.000 2.456 262 L HA 0.382 4.722 4.340 0.000 0.000 0.272 262 L C 1.251 178.200 176.870 0.132 0.000 1.189 262 L CA -0.490 54.412 54.840 0.105 0.000 0.846 262 L CB 0.639 42.752 42.059 0.091 0.000 1.111 262 L HN 0.120 nan 8.230 nan 0.000 0.475 263 I N 3.544 124.153 120.570 0.066 0.000 2.533 263 I HA 0.003 4.173 4.170 0.000 0.000 0.284 263 I C 0.538 176.680 176.117 0.040 0.000 1.109 263 I CA -0.003 61.301 61.300 0.006 0.000 1.412 263 I CB 0.141 38.128 38.000 -0.021 0.000 1.396 263 I HN 0.503 nan 8.210 nan 0.000 0.543 264 K N 5.571 125.918 120.400 -0.087 0.000 2.379 264 K HA 0.261 4.581 4.320 0.000 0.000 0.284 264 K C -0.004 176.583 176.600 -0.021 0.000 1.044 264 K CA -0.062 56.164 56.287 -0.101 0.000 0.974 264 K CB 0.561 32.883 32.500 -0.295 0.000 0.962 264 K HN 0.729 nan 8.250 nan 0.000 0.474 265 T N -0.722 113.857 114.554 0.041 0.000 2.883 265 T HA 0.323 4.673 4.350 0.000 0.000 0.301 265 T C -0.707 174.018 174.700 0.042 0.000 1.158 265 T CA -1.213 60.901 62.100 0.023 0.000 1.007 265 T CB 1.572 70.456 68.868 0.026 0.000 1.186 265 T HN 0.520 nan 8.240 nan 0.000 0.499 266 D N -0.356 120.078 120.400 0.057 0.000 2.539 266 D HA 0.203 4.843 4.640 0.000 0.000 0.276 266 D C 1.244 177.567 176.300 0.037 0.000 1.206 266 D CA -0.825 53.218 54.000 0.072 0.000 1.081 266 D CB 0.342 41.227 40.800 0.142 0.000 1.142 266 D HN 0.805 nan 8.370 nan 0.000 0.595 267 E N -1.182 118.988 120.200 -0.051 0.000 2.515 267 E HA -0.197 4.153 4.350 0.000 0.000 0.201 267 E C 0.208 176.669 176.600 -0.233 0.000 1.071 267 E CA 0.772 57.066 56.400 -0.176 0.000 0.880 267 E CB -0.488 29.034 29.700 -0.297 0.000 0.828 267 E HN 0.534 nan 8.360 nan 0.000 0.540 268 Y N -0.063 120.340 120.300 0.173 0.000 2.555 268 Y HA 0.274 4.824 4.550 0.000 0.000 0.259 268 Y C 0.570 176.646 175.900 0.294 0.000 1.179 268 Y CA -0.369 57.880 58.100 0.249 0.000 1.230 268 Y CB 0.569 39.163 38.460 0.223 0.000 1.146 268 Y HN -0.101 nan 8.280 nan 0.000 0.526 269 M N -1.244 118.528 119.600 0.287 0.000 2.908 269 M HA -0.292 4.188 4.480 0.000 0.000 0.191 269 M C -0.244 176.211 176.300 0.259 0.000 0.619 269 M CA 0.902 56.359 55.300 0.262 0.000 0.709 269 M CB -2.160 30.634 32.600 0.325 0.000 2.554 269 M HN 0.283 nan 8.290 nan 0.000 0.356 270 R N 1.273 121.842 120.500 0.115 0.000 2.438 270 R HA 0.416 4.756 4.340 0.000 0.000 0.287 270 R C 1.320 177.530 176.300 -0.151 0.000 1.077 270 R CA 0.602 56.550 56.100 -0.254 0.000 1.034 270 R CB 0.771 30.921 30.300 -0.250 0.000 0.993 270 R HN 0.466 nan 8.270 nan 0.000 0.459 271 T N -1.417 113.010 114.554 -0.212 0.000 2.833 271 T HA 0.027 4.377 4.350 0.000 0.000 0.312 271 T C 1.465 176.087 174.700 -0.130 0.000 1.085 271 T CA -0.212 61.808 62.100 -0.133 0.000 0.955 271 T CB 0.686 69.475 68.868 -0.131 0.000 1.353 271 T HN 0.542 nan 8.240 nan 0.000 0.544 272 S N -0.703 114.930 115.700 -0.112 0.000 2.481 272 S HA 0.032 4.502 4.470 0.000 0.000 0.231 272 S C 0.511 175.051 174.600 -0.100 0.000 0.996 272 S CA 0.188 58.330 58.200 -0.097 0.000 0.942 272 S CB -0.403 62.742 63.200 -0.092 0.000 0.768 272 S HN 0.677 nan 8.310 nan 0.000 0.520 273 E N 2.547 122.675 120.200 -0.120 0.000 2.197 273 E HA 0.402 4.752 4.350 0.000 0.000 0.281 273 E C -2.816 173.692 176.600 -0.153 0.000 0.995 273 E CA -2.854 53.478 56.400 -0.113 0.000 0.808 273 E CB 0.891 30.531 29.700 -0.100 0.000 1.093 273 E HN 0.130 nan 8.360 nan 0.000 0.394 274 P HA -0.041 nan 4.420 nan 0.000 0.264 274 P C -0.440 176.792 177.300 -0.113 0.000 1.183 274 P CA 0.548 63.582 63.100 -0.110 0.000 0.763 274 P CB 0.380 32.065 31.700 -0.026 0.000 0.807 275 D N -0.363 119.958 120.400 -0.132 0.000 3.028 275 D HA -0.129 4.511 4.640 0.000 0.000 0.207 275 D C -0.465 175.837 176.300 0.003 0.000 1.100 275 D CA 0.916 54.937 54.000 0.035 0.000 0.995 275 D CB -1.651 39.258 40.800 0.182 0.000 1.108 275 D HN 0.120 nan 8.370 nan 0.000 0.421 276 V N 0.866 120.651 119.914 -0.215 0.000 2.448 276 V HA 0.590 4.710 4.120 0.000 0.000 0.295 276 V C -0.015 175.907 176.094 -0.286 0.000 1.025 276 V CA -0.628 61.586 62.300 -0.144 0.000 0.859 276 V CB 1.404 33.147 31.823 -0.132 0.000 0.988 276 V HN -0.057 nan 8.190 nan 0.000 0.431 277 F N 2.480 122.408 119.950 -0.036 0.000 2.546 277 F HA 0.887 5.414 4.527 0.000 0.000 0.320 277 F C 0.359 176.160 175.800 0.000 0.000 1.076 277 F CA -0.640 57.360 58.000 -0.000 0.000 0.928 277 F CB 2.165 41.177 39.000 0.020 0.000 1.189 277 F HN 0.565 nan 8.300 nan 0.000 0.465 278 A N 1.459 124.382 122.820 0.171 0.000 2.475 278 A HA 0.930 5.250 4.320 0.000 0.000 0.301 278 A C -1.296 176.348 177.584 0.101 0.000 1.059 278 A CA -0.696 51.408 52.037 0.111 0.000 0.710 278 A CB 1.702 20.732 19.000 0.049 0.000 1.288 278 A HN 1.130 nan 8.150 nan 0.000 0.408 279 V N -1.369 118.601 119.914 0.093 0.000 3.206 279 V HA 1.017 5.137 4.120 0.000 0.000 0.305 279 V C 0.396 176.534 176.094 0.072 0.000 1.257 279 V CA 0.106 62.444 62.300 0.064 0.000 1.057 279 V CB 0.873 32.744 31.823 0.079 0.000 1.075 279 V HN 2.931 nan 8.190 nan 0.000 0.443 280 G N 1.279 110.106 108.800 0.045 0.000 2.545 280 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 280 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 280 G C -0.012 174.918 174.900 0.051 0.000 1.314 280 G CA 0.559 45.700 45.100 0.069 0.000 0.906 280 G HN 1.039 nan 8.290 nan 0.000 0.563 281 D N 0.468 120.912 120.400 0.073 0.000 2.190 281 D HA 0.050 4.690 4.640 0.000 0.000 0.200 281 D C 2.549 178.880 176.300 0.052 0.000 0.992 281 D CA 2.089 56.124 54.000 0.059 0.000 0.854 281 D CB -0.495 40.355 40.800 0.083 0.000 0.936 281 D HN 1.026 nan 8.370 nan 0.000 0.462 282 A N -0.014 122.847 122.820 0.070 0.000 2.252 282 A HA 0.191 4.511 4.320 0.000 0.000 0.207 282 A C 0.948 178.559 177.584 0.045 0.000 1.194 282 A CA 0.664 52.740 52.037 0.066 0.000 0.809 282 A CB -0.430 18.623 19.000 0.089 0.000 0.814 282 A HN 0.307 nan 8.150 nan 0.000 0.482 283 T N -3.760 110.807 114.554 0.023 0.000 2.864 283 T HA 0.696 5.046 4.350 0.000 0.000 0.289 283 T C -0.357 174.324 174.700 -0.032 0.000 1.082 283 T CA -0.854 61.251 62.100 0.009 0.000 1.009 283 T CB 0.966 69.833 68.868 -0.002 0.000 1.234 283 T HN 0.027 nan 8.240 nan 0.000 0.526 284 L N 0.613 121.808 121.223 -0.047 0.000 2.387 284 L HA 0.704 5.044 4.340 0.000 0.000 0.266 284 L C -0.296 176.519 176.870 -0.092 0.000 1.059 284 L CA -1.192 53.595 54.840 -0.088 0.000 0.801 284 L CB 1.380 43.365 42.059 -0.122 0.000 1.223 284 L HN 0.623 nan 8.230 nan 0.000 0.456 285 I N 0.778 121.300 120.570 -0.081 0.000 2.730 285 I HA 0.254 4.424 4.170 0.000 0.000 0.298 285 I C -0.398 175.737 176.117 0.031 0.000 1.089 285 I CA -0.846 60.401 61.300 -0.088 0.000 1.041 285 I CB 2.197 40.146 38.000 -0.085 0.000 1.235 285 I HN 0.530 nan 8.210 nan 0.000 0.423 286 K N 5.334 125.791 120.400 0.096 0.000 2.436 286 K HA -0.009 4.311 4.320 0.000 0.000 0.282 286 K C -1.636 175.092 176.600 0.214 0.000 1.044 286 K CA 0.168 56.550 56.287 0.158 0.000 1.028 286 K CB 0.331 32.949 32.500 0.197 0.000 0.919 286 K HN 0.490 nan 8.250 nan 0.000 0.474 287 Y N 5.935 126.248 120.300 0.021 0.000 2.478 287 Y HA 0.207 4.757 4.550 0.000 0.000 0.329 287 Y C 0.413 176.313 175.900 -0.001 0.000 0.967 287 Y CA -0.675 57.430 58.100 0.008 0.000 1.255 287 Y CB 0.575 39.027 38.460 -0.013 0.000 1.103 287 Y HN 0.737 nan 8.280 nan 0.000 0.497 288 N N 5.867 124.427 118.700 -0.233 0.000 2.223 288 N HA -0.099 4.641 4.740 0.000 0.000 0.185 288 N C -1.084 174.261 175.510 -0.275 0.000 1.016 288 N CA 1.107 54.031 53.050 -0.211 0.000 0.863 288 N CB -1.002 37.380 38.487 -0.174 0.000 0.983 288 N HN 0.538 nan 8.380 nan 0.000 0.429 289 P HA -0.104 nan 4.420 nan 0.000 0.216 289 P C 0.361 177.583 177.300 -0.130 0.000 1.154 289 P CA 1.752 64.655 63.100 -0.328 0.000 0.865 289 P CB 0.083 31.494 31.700 -0.482 0.000 0.789 290 A N -2.115 120.670 122.820 -0.058 0.000 2.589 290 A HA 0.173 4.493 4.320 0.000 0.000 0.283 290 A C -0.054 177.559 177.584 0.049 0.000 1.187 290 A CA -0.152 51.914 52.037 0.049 0.000 0.957 290 A CB -0.441 18.643 19.000 0.140 0.000 1.175 290 A HN 0.006 nan 8.150 nan 0.000 0.532 291 D N 0.633 121.043 120.400 0.016 0.000 2.701 291 D HA -0.146 4.494 4.640 0.000 0.000 0.235 291 D C 0.382 176.712 176.300 0.050 0.000 1.155 291 D CA 1.792 55.805 54.000 0.021 0.000 0.649 291 D CB -1.051 39.754 40.800 0.009 0.000 1.050 291 D HN 0.519 nan 8.370 nan 0.000 0.425 292 T N -1.077 113.535 114.554 0.097 0.000 2.633 292 T HA 0.477 4.827 4.350 0.000 0.000 0.262 292 T C -1.435 173.325 174.700 0.100 0.000 0.920 292 T CA -0.546 61.605 62.100 0.086 0.000 1.062 292 T CB 1.828 70.747 68.868 0.086 0.000 1.390 292 T HN 0.047 nan 8.240 nan 0.000 0.549 293 E N 1.107 121.336 120.200 0.049 0.000 2.292 293 E HA 0.601 4.951 4.350 0.000 0.000 0.272 293 E C -0.929 175.634 176.600 -0.062 0.000 0.881 293 E CA -0.863 55.550 56.400 0.022 0.000 0.754 293 E CB 1.642 31.335 29.700 -0.011 0.000 1.201 293 E HN 0.656 nan 8.360 nan 0.000 0.425 294 V N -0.887 118.959 119.914 -0.112 0.000 3.167 294 V HA 0.598 4.718 4.120 0.000 0.000 0.310 294 V C -0.478 175.509 176.094 -0.178 0.000 1.207 294 V CA -1.231 60.941 62.300 -0.213 0.000 1.059 294 V CB 2.213 33.787 31.823 -0.416 0.000 1.079 294 V HN 0.745 nan 8.190 nan 0.000 0.446 295 N N 0.845 119.437 118.700 -0.180 0.000 2.437 295 N HA 0.532 5.272 4.740 0.000 0.000 0.259 295 N C -1.399 174.033 175.510 -0.131 0.000 0.983 295 N CA -0.433 52.539 53.050 -0.131 0.000 0.937 295 N CB 1.061 39.482 38.487 -0.111 0.000 1.122 295 N HN 0.762 nan 8.380 nan 0.000 0.499 296 I N 2.824 123.337 120.570 -0.094 0.000 2.466 296 I HA 0.221 4.391 4.170 0.000 0.000 0.279 296 I C 0.144 176.236 176.117 -0.041 0.000 1.033 296 I CA -0.700 60.553 61.300 -0.078 0.000 1.123 296 I CB 1.661 39.631 38.000 -0.049 0.000 1.237 296 I HN 0.511 nan 8.210 nan 0.000 0.460 297 A N 8.447 131.246 122.820 -0.035 0.000 2.981 297 A HA 0.570 4.890 4.320 0.000 0.000 0.280 297 A C -0.232 177.339 177.584 -0.022 0.000 1.743 297 A CA 0.169 52.200 52.037 -0.011 0.000 1.430 297 A CB -0.482 18.522 19.000 0.006 0.000 1.085 297 A HN 0.661 nan 8.150 nan 0.000 0.597 298 L N 0.368 121.574 121.223 -0.028 0.000 2.354 298 L HA 0.517 4.857 4.340 0.000 0.000 0.269 298 L C 1.466 178.295 176.870 -0.069 0.000 1.005 298 L CA -0.697 54.107 54.840 -0.060 0.000 0.819 298 L CB 1.969 43.996 42.059 -0.054 0.000 1.311 298 L HN 0.498 nan 8.230 nan 0.000 0.423 299 A N 0.725 123.458 122.820 -0.145 0.000 1.902 299 A HA -0.163 4.157 4.320 0.000 0.000 0.217 299 A C 2.140 179.570 177.584 -0.257 0.000 1.181 299 A CA 2.300 54.138 52.037 -0.332 0.000 0.623 299 A CB -0.880 17.718 19.000 -0.669 0.000 0.818 299 A HN 0.925 nan 8.150 nan 0.000 0.443 300 T N -0.616 113.845 114.554 -0.154 0.000 2.665 300 T HA -0.251 4.099 4.350 0.000 0.000 0.268 300 T C 1.692 176.398 174.700 0.010 0.000 1.035 300 T CA 1.642 63.704 62.100 -0.063 0.000 1.151 300 T CB -0.722 68.128 68.868 -0.030 0.000 0.862 300 T HN 0.441 nan 8.240 nan 0.000 0.438 301 N N 2.455 121.166 118.700 0.019 0.000 2.058 301 N HA 0.032 4.772 4.740 0.000 0.000 0.191 301 N C 2.367 177.897 175.510 0.034 0.000 1.037 301 N CA 1.679 54.760 53.050 0.051 0.000 0.848 301 N CB -1.054 37.448 38.487 0.024 0.000 1.021 301 N HN 0.617 nan 8.380 nan 0.000 0.422 302 A N 1.425 124.262 122.820 0.028 0.000 1.908 302 A HA -0.134 4.186 4.320 0.000 0.000 0.218 302 A C 2.345 179.997 177.584 0.114 0.000 1.181 302 A CA 1.485 53.566 52.037 0.074 0.000 0.627 302 A CB -0.556 18.520 19.000 0.128 0.000 0.818 302 A HN 0.210 nan 8.150 nan 0.000 0.445 303 M N -0.757 118.905 119.600 0.104 0.000 2.065 303 M HA -0.204 4.276 4.480 0.000 0.000 0.259 303 M C 2.207 178.599 176.300 0.154 0.000 1.069 303 M CA 2.062 57.440 55.300 0.129 0.000 1.110 303 M CB -0.432 32.215 32.600 0.078 0.000 1.328 303 M HN 0.337 nan 8.290 nan 0.000 0.405 304 K N -0.105 120.409 120.400 0.189 0.000 2.097 304 K HA -0.167 4.153 4.320 0.000 0.000 0.205 304 K C 2.028 178.882 176.600 0.424 0.000 1.050 304 K CA 1.272 57.759 56.287 0.334 0.000 0.938 304 K CB -0.204 32.523 32.500 0.379 0.000 0.718 304 K HN 0.451 nan 8.250 nan 0.000 0.442 305 Q N -0.095 119.821 119.800 0.193 0.000 2.084 305 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 305 Q C 2.304 178.396 176.000 0.153 0.000 0.978 305 Q CA 1.432 57.262 55.803 0.046 0.000 0.844 305 Q CB -0.253 28.403 28.738 -0.137 0.000 0.898 305 Q HN 0.481 nan 8.270 nan 0.000 0.426 306 G N 1.093 109.974 108.800 0.135 0.000 2.446 306 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 306 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 306 G C 1.402 176.347 174.900 0.075 0.000 1.168 306 G CA 0.575 45.737 45.100 0.103 0.000 0.771 306 G HN 0.194 nan 8.290 nan 0.000 0.551 307 R N -0.798 119.768 120.500 0.111 0.000 2.075 307 R HA 0.026 4.366 4.340 0.000 0.000 0.232 307 R C 2.380 178.682 176.300 0.003 0.000 1.126 307 R CA 0.997 57.117 56.100 0.033 0.000 0.963 307 R CB -0.559 29.769 30.300 0.046 0.000 0.858 307 R HN 0.390 nan 8.270 nan 0.000 0.435 308 F N 1.056 121.063 119.950 0.095 0.000 2.269 308 F HA -0.118 4.409 4.527 -0.000 0.000 0.301 308 F C 2.521 178.367 175.800 0.077 0.000 1.082 308 F CA 1.126 59.207 58.000 0.135 0.000 1.360 308 F CB -0.363 38.811 39.000 0.290 0.000 1.041 308 F HN 0.070 nan 8.300 nan 0.000 0.512 309 A N -0.276 122.632 122.820 0.146 0.000 1.877 309 A HA -0.142 4.178 4.320 0.000 0.000 0.216 309 A C 2.342 179.736 177.584 -0.316 0.000 1.186 309 A CA 1.987 54.000 52.037 -0.040 0.000 0.620 309 A CB -1.191 17.790 19.000 -0.033 0.000 0.822 309 A HN 0.150 nan 8.150 nan 0.000 0.443 310 V N 0.096 119.873 119.914 -0.228 0.000 2.343 310 V HA -0.267 3.853 4.120 0.000 0.000 0.247 310 V C 2.367 178.357 176.094 -0.173 0.000 1.051 310 V CA 2.292 64.448 62.300 -0.241 0.000 1.036 310 V CB -0.759 30.974 31.823 -0.150 0.000 0.654 310 V HN 0.533 nan 8.190 nan 0.000 0.451 311 K N 0.443 120.750 120.400 -0.154 0.000 2.152 311 K HA -0.132 4.188 4.320 0.000 0.000 0.206 311 K C 1.321 177.902 176.600 -0.031 0.000 1.048 311 K CA 1.391 57.597 56.287 -0.135 0.000 0.933 311 K CB -0.159 32.149 32.500 -0.320 0.000 0.721 311 K HN 0.462 nan 8.250 nan 0.000 0.447 312 N N 0.494 119.194 118.700 0.000 0.000 2.238 312 N HA 0.013 4.753 4.740 0.000 0.000 0.222 312 N C 0.909 176.449 175.510 0.050 0.000 1.133 312 N CA 0.047 53.165 53.050 0.113 0.000 0.854 312 N CB 0.580 39.275 38.487 0.346 0.000 1.041 312 N HN 0.021 nan 8.380 nan 0.000 0.510 313 L N 1.439 122.549 121.223 -0.189 0.000 2.042 313 L HA -0.147 4.193 4.340 0.000 0.000 0.210 313 L C 1.781 178.697 176.870 0.076 0.000 1.076 313 L CA 2.002 56.681 54.840 -0.267 0.000 0.749 313 L CB -0.003 41.850 42.059 -0.342 0.000 0.893 313 L HN 0.138 nan 8.230 nan 0.000 0.432 314 E N -1.290 118.953 120.200 0.071 0.000 2.364 314 E HA 0.067 4.417 4.350 0.000 0.000 0.196 314 E C -0.154 176.501 176.600 0.092 0.000 0.990 314 E CA 0.299 56.756 56.400 0.096 0.000 0.886 314 E CB 0.443 30.194 29.700 0.085 0.000 0.866 314 E HN 0.579 nan 8.360 nan 0.000 0.493 315 E N 0.267 120.514 120.200 0.078 0.000 2.400 315 E HA 0.175 4.525 4.350 0.000 0.000 0.285 315 E C -2.885 173.700 176.600 -0.025 0.000 1.005 315 E CA -2.085 54.329 56.400 0.023 0.000 0.816 315 E CB 1.378 31.083 29.700 0.008 0.000 1.220 315 E HN -0.238 nan 8.360 nan 0.000 0.426 316 P HA -0.005 nan 4.420 nan 0.000 0.252 316 P C 0.816 177.920 177.300 -0.327 0.000 1.694 316 P CA -0.003 62.766 63.100 -0.552 0.000 1.163 316 P CB 0.187 31.212 31.700 -1.125 0.000 1.934 317 V N -0.342 119.584 119.914 0.019 0.000 3.523 317 V HA 0.285 4.405 4.120 0.000 0.000 0.255 317 V C 0.714 176.975 176.094 0.279 0.000 1.226 317 V CA 0.636 63.012 62.300 0.128 0.000 1.092 317 V CB -0.254 31.614 31.823 0.074 0.000 0.817 317 V HN 0.051 nan 8.190 nan 0.000 0.458 318 K N 3.219 123.856 120.400 0.394 0.000 2.478 318 K HA 0.466 4.786 4.320 0.000 0.000 0.236 318 K C -2.934 173.986 176.600 0.533 0.000 1.021 318 K CA -2.018 54.515 56.287 0.410 0.000 1.010 318 K CB 1.498 34.150 32.500 0.253 0.000 1.331 318 K HN 0.302 nan 8.250 nan 0.000 0.470 319 P HA -0.008 nan 4.420 nan 0.000 0.268 319 P C -0.073 177.208 177.300 -0.032 0.000 1.204 319 P CA -0.403 62.625 63.100 -0.119 0.000 0.768 319 P CB 0.384 31.988 31.700 -0.159 0.000 0.842 320 F N 6.960 126.728 119.950 -0.303 0.000 2.578 320 F HA 0.072 4.599 4.527 0.000 0.000 0.376 320 F C -1.015 174.538 175.800 -0.411 0.000 1.085 320 F CA -1.533 56.125 58.000 -0.570 0.000 1.260 320 F CB 0.216 38.963 39.000 -0.421 0.000 1.095 320 F HN 0.310 nan 8.300 nan 0.000 0.573 321 P HA 0.162 nan 4.420 nan 0.000 0.236 321 P C 0.186 177.155 177.300 -0.552 0.000 1.177 321 P CA 1.127 63.817 63.100 -0.683 0.000 0.773 321 P CB -0.022 31.333 31.700 -0.574 0.000 0.878 322 G N -0.296 108.070 108.800 -0.724 0.000 2.699 322 G HA2 0.086 4.046 3.960 0.000 0.000 0.686 322 G HA3 0.086 4.046 3.960 0.000 0.000 0.686 322 G C -0.742 174.083 174.900 -0.124 0.000 1.301 322 G CA -0.450 44.556 45.100 -0.157 0.000 0.816 322 G HN 0.378 nan 8.290 nan 0.000 0.595 323 V N -2.443 117.504 119.914 0.056 0.000 3.141 323 V HA 0.909 5.029 4.120 0.000 0.000 0.312 323 V C 0.531 176.600 176.094 -0.041 0.000 1.157 323 V CA -0.565 61.759 62.300 0.040 0.000 1.041 323 V CB 1.957 33.873 31.823 0.155 0.000 1.071 323 V HN 0.833 nan 8.190 nan 0.000 0.441 324 Q N 1.079 120.849 119.800 -0.051 0.000 2.247 324 Q HA 0.473 4.813 4.340 0.000 0.000 0.211 324 Q C 1.304 177.335 176.000 0.053 0.000 0.861 324 Q CA 0.859 56.575 55.803 -0.145 0.000 0.949 324 Q CB 0.934 29.605 28.738 -0.112 0.000 1.115 324 Q HN 1.781 nan 8.270 nan 0.000 0.507 325 G N 0.305 109.205 108.800 0.167 0.000 2.160 325 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 325 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 325 G C -0.102 174.871 174.900 0.122 0.000 1.022 325 G CA 0.250 45.469 45.100 0.198 0.000 0.741 325 G HN 0.234 nan 8.290 nan 0.000 0.508 326 S N 0.083 115.833 115.700 0.084 0.000 2.562 326 S HA 0.647 5.117 4.470 0.000 0.000 0.281 326 S C 0.558 175.212 174.600 0.089 0.000 1.333 326 S CA 0.493 58.739 58.200 0.076 0.000 1.052 326 S CB 1.517 64.743 63.200 0.044 0.000 0.884 326 S HN 0.724 nan 8.310 nan 0.000 0.506 327 S N 0.356 116.132 115.700 0.127 0.000 2.661 327 S HA 0.939 5.409 4.470 0.000 0.000 0.285 327 S C -0.123 174.508 174.600 0.052 0.000 1.138 327 S CA -0.891 57.395 58.200 0.143 0.000 0.855 327 S CB 2.191 65.601 63.200 0.351 0.000 1.136 327 S HN 1.009 nan 8.310 nan 0.000 0.484 328 G N 0.280 109.039 108.800 -0.068 0.000 2.702 328 G HA2 0.645 4.605 3.960 0.000 0.000 0.296 328 G HA3 0.645 4.605 3.960 0.000 0.000 0.296 328 G C -2.197 172.380 174.900 -0.538 0.000 1.463 328 G CA -0.445 44.443 45.100 -0.352 0.000 0.890 328 G HN 0.647 nan 8.290 nan 0.000 0.534 329 L N 0.119 120.741 121.223 -1.001 0.000 2.724 329 L HA 0.713 5.053 4.340 0.000 0.000 0.258 329 L C -0.528 175.978 176.870 -0.606 0.000 0.967 329 L CA -1.044 53.332 54.840 -0.774 0.000 0.891 329 L CB 2.161 43.683 42.059 -0.895 0.000 1.456 329 L HN 0.970 nan 8.230 nan 0.000 0.416 330 A N 2.382 125.014 122.820 -0.314 0.000 2.301 330 A HA 0.730 5.050 4.320 0.000 0.000 0.312 330 A C -0.995 176.531 177.584 -0.096 0.000 1.182 330 A CA -0.377 51.572 52.037 -0.146 0.000 0.826 330 A CB 1.333 20.264 19.000 -0.115 0.000 1.134 330 A HN 0.327 nan 8.150 nan 0.000 0.501 331 V N 4.213 124.162 119.914 0.058 0.000 2.357 331 V HA 0.459 4.579 4.120 0.000 0.000 0.281 331 V C 0.066 176.294 176.094 0.222 0.000 1.015 331 V CA -0.064 62.278 62.300 0.069 0.000 0.827 331 V CB -0.940 30.994 31.823 0.184 0.000 1.018 331 V HN 1.020 nan 8.190 nan 0.000 0.432 332 F N 1.859 121.843 119.950 0.057 0.000 2.756 332 F HA -0.358 4.169 4.527 0.000 0.000 0.240 332 F C 1.637 177.473 175.800 0.060 0.000 1.487 332 F CA 2.070 60.104 58.000 0.057 0.000 1.859 332 F CB -0.927 38.120 39.000 0.078 0.000 1.319 332 F HN 0.515 nan 8.300 nan 0.000 0.230 333 D N -0.532 120.037 120.400 0.282 0.000 2.363 333 D HA 0.041 4.681 4.640 0.000 0.000 0.226 333 D C -0.186 176.062 176.300 -0.086 0.000 1.020 333 D CA 0.898 54.918 54.000 0.034 0.000 0.892 333 D CB -0.270 40.477 40.800 -0.088 0.000 0.900 333 D HN 0.244 nan 8.370 nan 0.000 0.531 334 Y N 0.270 120.623 120.300 0.089 0.000 2.387 334 Y HA 0.410 4.960 4.550 0.000 0.000 0.330 334 Y C 0.377 176.314 175.900 0.062 0.000 1.133 334 Y CA -0.816 57.327 58.100 0.072 0.000 1.152 334 Y CB 1.320 39.813 38.460 0.055 0.000 1.215 334 Y HN -0.455 nan 8.280 nan 0.000 0.466 335 K N 3.644 124.172 120.400 0.212 0.000 2.376 335 K HA 0.473 4.793 4.320 0.000 0.000 0.257 335 K C -1.376 175.320 176.600 0.162 0.000 0.939 335 K CA -0.465 55.872 56.287 0.084 0.000 0.809 335 K CB 1.239 33.742 32.500 0.005 0.000 1.121 335 K HN 0.470 nan 8.250 nan 0.000 0.425 336 F N 0.284 120.251 119.950 0.028 0.000 2.611 336 F HA 0.932 5.459 4.527 -0.000 0.000 0.324 336 F C -0.921 174.870 175.800 -0.016 0.000 1.061 336 F CA -1.331 56.676 58.000 0.011 0.000 0.954 336 F CB 1.499 40.480 39.000 -0.031 0.000 1.301 336 F HN 0.475 nan 8.300 nan 0.000 0.482 337 A N 1.059 123.992 122.820 0.187 0.000 2.594 337 A HA 0.788 5.108 4.320 0.000 0.000 0.295 337 A C -1.303 176.356 177.584 0.125 0.000 1.071 337 A CA -0.372 51.712 52.037 0.078 0.000 0.685 337 A CB 1.477 20.483 19.000 0.010 0.000 1.285 337 A HN 1.285 nan 8.150 nan 0.000 0.405 338 S N -0.412 115.358 115.700 0.116 0.000 2.537 338 S HA 0.828 5.298 4.470 0.000 0.000 0.270 338 S C -1.034 173.601 174.600 0.058 0.000 1.142 338 S CA 0.251 58.484 58.200 0.055 0.000 0.870 338 S CB 1.923 65.201 63.200 0.130 0.000 1.112 338 S HN 1.763 nan 8.310 nan 0.000 0.466 339 T N 2.157 116.718 114.554 0.013 0.000 2.889 339 T HA 0.692 5.042 4.350 0.000 0.000 0.315 339 T C 0.245 174.954 174.700 0.015 0.000 1.291 339 T CA 1.055 63.173 62.100 0.029 0.000 1.028 339 T CB 0.650 69.528 68.868 0.017 0.000 1.235 339 T HN 2.209 nan 8.240 nan 0.000 0.491 340 G N 2.593 111.411 108.800 0.030 0.000 2.598 340 G HA2 -0.167 3.793 3.960 0.000 0.000 0.244 340 G HA3 -0.167 3.793 3.960 0.000 0.000 0.244 340 G C -0.466 174.494 174.900 0.101 0.000 1.302 340 G CA -0.164 44.948 45.100 0.020 0.000 0.903 340 G HN 0.994 nan 8.290 nan 0.000 0.575 341 I N 2.565 123.180 120.570 0.076 0.000 2.371 341 I HA 0.350 4.520 4.170 0.000 0.000 0.290 341 I C 0.438 176.559 176.117 0.007 0.000 1.028 341 I CA -0.511 60.831 61.300 0.070 0.000 1.345 341 I CB 0.995 39.037 38.000 0.070 0.000 1.407 341 I HN 0.759 nan 8.210 nan 0.000 0.501 342 N N 4.584 123.272 118.700 -0.019 0.000 2.890 342 N HA 0.281 5.021 4.740 0.000 0.000 0.317 342 N C 0.419 175.903 175.510 -0.044 0.000 1.355 342 N CA -0.825 52.197 53.050 -0.046 0.000 0.803 342 N CB 0.523 38.960 38.487 -0.083 0.000 1.465 342 N HN 0.346 nan 8.380 nan 0.000 0.591 343 E N -0.217 119.958 120.200 -0.042 0.000 2.048 343 E HA -0.161 4.189 4.350 0.000 0.000 0.202 343 E C 1.573 178.141 176.600 -0.053 0.000 1.021 343 E CA 1.711 58.087 56.400 -0.040 0.000 0.825 343 E CB -0.454 29.227 29.700 -0.030 0.000 0.756 343 E HN 0.393 nan 8.360 nan 0.000 0.454 344 V N 1.272 121.144 119.914 -0.071 0.000 2.332 344 V HA -0.283 3.837 4.120 0.000 0.000 0.248 344 V C 2.394 178.431 176.094 -0.094 0.000 1.055 344 V CA 1.994 64.243 62.300 -0.086 0.000 1.038 344 V CB -0.408 31.349 31.823 -0.110 0.000 0.651 344 V HN 0.255 nan 8.190 nan 0.000 0.450 345 M N 0.692 120.233 119.600 -0.097 0.000 2.132 345 M HA -0.013 4.467 4.480 0.000 0.000 0.263 345 M C 2.062 178.325 176.300 -0.062 0.000 1.065 345 M CA 2.117 57.358 55.300 -0.098 0.000 1.122 345 M CB -0.854 31.701 32.600 -0.074 0.000 1.365 345 M HN 0.236 nan 8.290 nan 0.000 0.411 346 A N -0.406 122.390 122.820 -0.039 0.000 1.908 346 A HA -0.249 4.071 4.320 0.000 0.000 0.218 346 A C 2.086 179.647 177.584 -0.037 0.000 1.181 346 A CA 2.055 54.076 52.037 -0.028 0.000 0.627 346 A CB -0.852 18.132 19.000 -0.028 0.000 0.818 346 A HN 0.713 nan 8.150 nan 0.000 0.445 347 Q N -0.763 119.010 119.800 -0.046 0.000 2.050 347 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 347 Q C 2.254 178.222 176.000 -0.054 0.000 0.980 347 Q CA 1.742 57.517 55.803 -0.046 0.000 0.840 347 Q CB -0.199 28.510 28.738 -0.048 0.000 0.898 347 Q HN 0.680 nan 8.270 nan 0.000 0.424 348 K N 0.305 120.663 120.400 -0.070 0.000 2.063 348 K HA -0.180 4.140 4.320 0.000 0.000 0.208 348 K C 1.741 178.299 176.600 -0.071 0.000 1.048 348 K CA 1.010 57.248 56.287 -0.080 0.000 0.928 348 K CB 0.044 32.477 32.500 -0.111 0.000 0.713 348 K HN 0.077 nan 8.250 nan 0.000 0.442 349 L N -0.078 121.107 121.223 -0.064 0.000 2.395 349 L HA 0.088 4.428 4.340 0.000 0.000 0.218 349 L C 1.084 177.938 176.870 -0.027 0.000 1.130 349 L CA 1.527 56.341 54.840 -0.044 0.000 0.826 349 L CB -0.341 41.704 42.059 -0.024 0.000 0.941 349 L HN 0.507 nan 8.230 nan 0.000 0.451 350 G N 0.144 108.926 108.800 -0.029 0.000 2.246 350 G HA2 -0.328 3.632 3.960 0.000 0.000 0.273 350 G HA3 -0.328 3.632 3.960 0.000 0.000 0.273 350 G C 0.267 175.158 174.900 -0.016 0.000 1.055 350 G CA 0.606 45.692 45.100 -0.023 0.000 0.851 350 G HN 0.332 nan 8.290 nan 0.000 0.500 351 K N 0.631 121.022 120.400 -0.014 0.000 2.235 351 K HA 0.588 4.908 4.320 0.000 0.000 0.266 351 K C 0.263 176.852 176.600 -0.019 0.000 0.980 351 K CA -0.691 55.590 56.287 -0.009 0.000 0.849 351 K CB 0.775 33.278 32.500 0.005 0.000 1.098 351 K HN 0.308 nan 8.250 nan 0.000 0.445 352 E N 2.048 122.235 120.200 -0.022 0.000 2.259 352 E HA 0.224 4.574 4.350 0.000 0.000 0.281 352 E C -0.502 176.067 176.600 -0.052 0.000 1.027 352 E CA -0.297 56.082 56.400 -0.035 0.000 0.838 352 E CB 1.113 30.795 29.700 -0.030 0.000 1.066 352 E HN 0.793 nan 8.360 nan 0.000 0.401 353 T N 0.315 114.821 114.554 -0.080 0.000 2.907 353 T HA 0.590 4.940 4.350 0.000 0.000 0.290 353 T C -0.353 174.218 174.700 -0.215 0.000 1.066 353 T CA -1.084 60.936 62.100 -0.134 0.000 1.012 353 T CB 1.852 70.657 68.868 -0.105 0.000 1.184 353 T HN 0.211 nan 8.240 nan 0.000 0.522 354 K N -0.402 119.741 120.400 -0.428 0.000 2.400 354 K HA 0.853 5.173 4.320 0.000 0.000 0.246 354 K C -1.221 174.970 176.600 -0.682 0.000 0.995 354 K CA -1.111 54.833 56.287 -0.571 0.000 0.840 354 K CB 2.405 34.442 32.500 -0.773 0.000 1.293 354 K HN 1.010 nan 8.250 nan 0.000 0.445 355 A N 0.407 123.027 122.820 -0.333 0.000 2.608 355 A HA 0.646 4.966 4.320 0.000 0.000 0.292 355 A C -1.597 176.075 177.584 0.147 0.000 1.066 355 A CA -0.740 51.280 52.037 -0.028 0.000 0.676 355 A CB 1.248 20.252 19.000 0.007 0.000 1.277 355 A HN 0.435 nan 8.150 nan 0.000 0.413 356 V N -1.818 118.236 119.914 0.233 0.000 2.925 356 V HA 0.947 5.067 4.120 0.000 0.000 0.311 356 V C -0.534 175.679 176.094 0.199 0.000 1.104 356 V CA -0.527 61.888 62.300 0.192 0.000 0.954 356 V CB 1.542 33.477 31.823 0.188 0.000 1.022 356 V HN 0.983 nan 8.190 nan 0.000 0.427 357 T N 2.673 117.321 114.554 0.156 0.000 2.824 357 T HA 0.694 5.044 4.350 0.000 0.000 0.282 357 T C -0.559 174.210 174.700 0.115 0.000 0.993 357 T CA -0.459 61.744 62.100 0.172 0.000 0.967 357 T CB 1.630 70.573 68.868 0.126 0.000 0.960 357 T HN 0.739 nan 8.240 nan 0.000 0.441 358 V N 3.665 123.666 119.914 0.145 0.000 2.417 358 V HA 0.537 4.657 4.120 0.000 0.000 0.291 358 V C -0.431 175.657 176.094 -0.010 0.000 1.024 358 V CA -0.722 61.613 62.300 0.057 0.000 0.861 358 V CB 1.797 33.660 31.823 0.067 0.000 0.985 358 V HN 0.735 nan 8.190 nan 0.000 0.436 359 V N 5.897 125.726 119.914 -0.141 0.000 2.357 359 V HA 0.613 4.733 4.120 0.000 0.000 0.281 359 V C -0.217 175.704 176.094 -0.288 0.000 1.015 359 V CA -0.340 61.739 62.300 -0.369 0.000 0.827 359 V CB 1.072 32.558 31.823 -0.563 0.000 1.018 359 V HN 1.094 nan 8.190 nan 0.000 0.432 360 E N 2.010 122.075 120.200 -0.226 0.000 2.447 360 E HA 0.430 4.780 4.350 0.000 0.000 0.279 360 E C -1.760 174.786 176.600 -0.089 0.000 1.053 360 E CA -1.162 55.149 56.400 -0.148 0.000 0.840 360 E CB 1.271 30.919 29.700 -0.086 0.000 1.409 360 E HN 0.304 nan 8.360 nan 0.000 0.461 361 D N 1.074 121.438 120.400 -0.059 0.000 2.488 361 D HA -0.024 4.616 4.640 0.000 0.000 0.238 361 D C 0.364 176.689 176.300 0.041 0.000 1.138 361 D CA 0.426 54.419 54.000 -0.012 0.000 0.873 361 D CB 0.312 41.070 40.800 -0.070 0.000 1.183 361 D HN 0.546 nan 8.370 nan 0.000 0.458 362 Y N 1.052 121.338 120.300 -0.023 0.000 2.490 362 Y HA 0.286 4.836 4.550 0.000 0.000 0.281 362 Y C -0.044 175.848 175.900 -0.012 0.000 1.174 362 Y CA -0.197 57.901 58.100 -0.004 0.000 1.295 362 Y CB 0.034 38.514 38.460 0.033 0.000 1.062 362 Y HN 0.143 nan 8.280 nan 0.000 0.522 363 L N 1.083 121.994 121.223 -0.520 0.000 2.319 363 L HA 0.441 4.781 4.340 0.000 0.000 0.267 363 L C -0.063 176.613 176.870 -0.323 0.000 1.011 363 L CA -1.392 53.157 54.840 -0.485 0.000 0.818 363 L CB 1.951 43.626 42.059 -0.641 0.000 1.316 363 L HN 0.018 nan 8.230 nan 0.000 0.432 364 M N 0.686 120.081 119.600 -0.342 0.000 2.248 364 M HA -0.036 4.444 4.480 0.000 0.000 0.337 364 M C 0.682 176.713 176.300 -0.448 0.000 1.121 364 M CA 0.167 55.256 55.300 -0.352 0.000 1.155 364 M CB 0.383 32.737 32.600 -0.409 0.000 1.514 364 M HN 0.557 nan 8.290 nan 0.000 0.452 365 D N 1.382 121.647 120.400 -0.225 0.000 2.190 365 D HA -0.197 4.443 4.640 0.000 0.000 0.200 365 D C 1.360 177.594 176.300 -0.111 0.000 0.992 365 D CA 1.826 55.745 54.000 -0.134 0.000 0.854 365 D CB -0.048 40.737 40.800 -0.024 0.000 0.936 365 D HN 0.610 nan 8.370 nan 0.000 0.462 366 F N -0.643 119.300 119.950 -0.012 0.000 2.604 366 F HA 0.105 4.632 4.527 0.000 0.000 0.298 366 F C 0.608 176.397 175.800 -0.019 0.000 1.131 366 F CA -0.098 57.896 58.000 -0.010 0.000 1.457 366 F CB -0.765 38.236 39.000 0.001 0.000 1.095 366 F HN -0.217 nan 8.300 nan 0.000 0.574 367 N N 3.317 121.762 118.700 -0.425 0.000 2.439 367 N HA 0.184 4.924 4.740 0.000 0.000 0.249 367 N C -1.718 173.696 175.510 -0.160 0.000 1.003 367 N CA -2.822 50.074 53.050 -0.257 0.000 0.942 367 N CB 1.182 39.412 38.487 -0.427 0.000 1.115 367 N HN -0.072 nan 8.380 nan 0.000 0.505 368 P HA -0.046 nan 4.420 nan 0.000 0.228 368 P C -0.204 177.058 177.300 -0.064 0.000 1.151 368 P CA 0.806 63.876 63.100 -0.049 0.000 0.770 368 P CB 0.491 32.182 31.700 -0.014 0.000 0.786 369 D N 0.399 120.743 120.400 -0.092 0.000 2.349 369 D HA -0.023 4.617 4.640 0.000 0.000 0.224 369 D C 0.931 177.162 176.300 -0.115 0.000 1.029 369 D CA 0.368 54.319 54.000 -0.082 0.000 0.879 369 D CB -0.288 40.457 40.800 -0.091 0.000 0.906 369 D HN 0.467 nan 8.370 nan 0.000 0.528 370 K N 0.893 121.188 120.400 -0.175 0.000 2.485 370 K HA 0.099 4.419 4.320 0.000 0.000 0.277 370 K C 0.050 176.617 176.600 -0.054 0.000 0.990 370 K CA 0.217 56.370 56.287 -0.222 0.000 0.994 370 K CB 0.832 33.202 32.500 -0.217 0.000 0.906 370 K HN -0.067 nan 8.250 nan 0.000 0.488 371 Q N 1.282 121.120 119.800 0.064 0.000 2.416 371 Q HA 0.230 4.570 4.340 0.000 0.000 0.281 371 Q C -1.394 174.735 176.000 0.215 0.000 1.067 371 Q CA -1.120 54.788 55.803 0.176 0.000 0.809 371 Q CB 2.743 31.640 28.738 0.265 0.000 1.418 371 Q HN 0.546 nan 8.270 nan 0.000 0.411 372 K N 0.632 121.105 120.400 0.122 0.000 2.382 372 K HA 0.489 4.809 4.320 0.000 0.000 0.275 372 K C -1.152 175.504 176.600 0.093 0.000 1.009 372 K CA 0.137 56.419 56.287 -0.008 0.000 0.970 372 K CB 0.567 32.973 32.500 -0.156 0.000 0.934 372 K HN 0.617 nan 8.250 nan 0.000 0.479 373 A N 4.487 127.313 122.820 0.010 0.000 2.449 373 A HA 0.500 4.820 4.320 0.000 0.000 0.302 373 A C -1.710 175.955 177.584 0.135 0.000 1.048 373 A CA -0.774 51.407 52.037 0.240 0.000 0.708 373 A CB 0.868 20.006 19.000 0.230 0.000 1.274 373 A HN 0.742 nan 8.150 nan 0.000 0.410 374 W N 1.388 122.799 121.300 0.185 0.000 2.529 374 W HA 0.620 5.280 4.660 0.000 0.000 0.321 374 W C -1.330 175.409 176.519 0.366 0.000 1.047 374 W CA -0.411 57.010 57.345 0.126 0.000 1.216 374 W CB 1.926 31.297 29.460 -0.149 0.000 1.357 374 W HN 0.667 nan 8.180 nan 0.000 0.489 375 F N 3.371 123.550 119.950 0.381 0.000 2.588 375 F HA 0.340 4.867 4.527 0.000 0.000 0.318 375 F C -0.859 175.161 175.800 0.366 0.000 1.155 375 F CA -0.890 57.338 58.000 0.381 0.000 0.967 375 F CB 1.589 40.715 39.000 0.211 0.000 1.236 375 F HN 0.158 nan 8.300 nan 0.000 0.455 376 K N 6.507 127.037 120.400 0.217 0.000 2.376 376 K HA 0.635 4.955 4.320 0.000 0.000 0.257 376 K C -2.165 174.496 176.600 0.103 0.000 0.939 376 K CA -0.865 55.583 56.287 0.269 0.000 0.809 376 K CB 1.678 34.395 32.500 0.362 0.000 1.121 376 K HN 0.667 nan 8.250 nan 0.000 0.425 377 L N 5.510 126.907 121.223 0.290 0.000 2.305 377 L HA 0.426 4.766 4.340 0.000 0.000 0.284 377 L C -1.440 175.598 176.870 0.279 0.000 1.013 377 L CA -0.520 54.507 54.840 0.311 0.000 0.819 377 L CB 1.658 43.973 42.059 0.427 0.000 1.227 377 L HN 0.416 nan 8.230 nan 0.000 0.417 378 V N 6.472 126.499 119.914 0.188 0.000 2.427 378 V HA 0.543 4.663 4.120 0.000 0.000 0.286 378 V C -0.627 175.579 176.094 0.186 0.000 1.034 378 V CA -0.410 61.955 62.300 0.107 0.000 0.893 378 V CB 1.069 32.907 31.823 0.025 0.000 0.982 378 V HN 0.766 nan 8.190 nan 0.000 0.452 379 Y N 0.757 121.082 120.300 0.042 0.000 2.615 379 Y HA 0.703 5.253 4.550 0.000 0.000 0.341 379 Y C -0.709 175.207 175.900 0.028 0.000 1.089 379 Y CA -1.922 56.200 58.100 0.036 0.000 1.049 379 Y CB 1.075 39.561 38.460 0.043 0.000 1.296 379 Y HN 0.558 nan 8.280 nan 0.000 0.470 380 D N 2.212 122.728 120.400 0.194 0.000 2.348 380 D HA 0.308 4.948 4.640 0.000 0.000 0.253 380 D C -1.906 174.475 176.300 0.134 0.000 1.161 380 D CA -1.860 52.199 54.000 0.097 0.000 0.876 380 D CB 1.435 42.291 40.800 0.093 0.000 1.160 380 D HN 0.336 nan 8.370 nan 0.000 0.459 381 P HA -0.145 nan 4.420 nan 0.000 0.215 381 P C 0.812 178.171 177.300 0.099 0.000 1.153 381 P CA 0.876 64.011 63.100 0.057 0.000 0.853 381 P CB 0.281 31.980 31.700 -0.002 0.000 0.788 382 E N -0.579 119.663 120.200 0.069 0.000 2.014 382 E HA -0.115 4.235 4.350 0.000 0.000 0.190 382 E C 1.912 178.553 176.600 0.068 0.000 0.980 382 E CA 2.183 58.618 56.400 0.059 0.000 0.807 382 E CB -1.260 28.464 29.700 0.039 0.000 0.770 382 E HN 0.191 nan 8.360 nan 0.000 0.451 383 T N -2.624 111.973 114.554 0.071 0.000 3.067 383 T HA -0.034 4.316 4.350 0.000 0.000 0.261 383 T C 1.082 175.828 174.700 0.078 0.000 1.110 383 T CA 1.269 63.407 62.100 0.063 0.000 1.113 383 T CB -0.897 68.002 68.868 0.051 0.000 0.917 383 T HN 0.374 nan 8.240 nan 0.000 0.499 384 T N -1.089 113.546 114.554 0.135 0.000 4.210 384 T HA -0.270 4.080 4.350 0.000 0.000 0.329 384 T C -0.115 174.652 174.700 0.112 0.000 0.793 384 T CA 1.039 63.236 62.100 0.163 0.000 1.935 384 T CB -2.732 66.138 68.868 0.004 0.000 1.918 384 T HN 0.755 nan 8.240 nan 0.000 0.875 385 Q N 0.389 120.258 119.800 0.115 0.000 2.373 385 Q HA 0.485 4.825 4.340 0.000 0.000 0.255 385 Q C 0.810 176.883 176.000 0.123 0.000 0.980 385 Q CA -0.670 55.185 55.803 0.087 0.000 0.882 385 Q CB 0.456 29.230 28.738 0.061 0.000 1.249 385 Q HN 0.477 nan 8.270 nan 0.000 0.438 386 I N 3.670 124.299 120.570 0.099 0.000 2.517 386 I HA -0.080 4.090 4.170 0.000 0.000 0.285 386 I C 0.815 176.980 176.117 0.081 0.000 1.106 386 I CA 0.767 62.138 61.300 0.119 0.000 1.402 386 I CB 0.191 38.254 38.000 0.104 0.000 1.399 386 I HN 0.726 nan 8.210 nan 0.000 0.535 387 L N 5.231 126.508 121.223 0.090 0.000 2.642 387 L HA 0.390 4.730 4.340 0.000 0.000 0.233 387 L C 0.936 177.818 176.870 0.020 0.000 1.077 387 L CA 0.080 54.942 54.840 0.036 0.000 0.879 387 L CB 0.562 42.643 42.059 0.037 0.000 1.151 387 L HN 0.789 nan 8.230 nan 0.000 0.495 388 G N -0.418 108.407 108.800 0.043 0.000 2.441 388 G HA2 0.682 4.642 3.960 0.000 0.000 0.294 388 G HA3 0.682 4.642 3.960 0.000 0.000 0.294 388 G C -2.164 172.742 174.900 0.010 0.000 1.393 388 G CA 0.151 45.260 45.100 0.014 0.000 0.796 388 G HN 0.056 nan 8.290 nan 0.000 0.494 389 A N -0.638 122.143 122.820 -0.065 0.000 2.599 389 A HA 0.843 5.163 4.320 0.000 0.000 0.294 389 A C -1.276 176.122 177.584 -0.310 0.000 1.055 389 A CA -0.518 51.397 52.037 -0.203 0.000 0.683 389 A CB 1.684 20.550 19.000 -0.224 0.000 1.278 389 A HN 0.819 nan 8.150 nan 0.000 0.412 390 Q N -0.317 119.181 119.800 -0.502 0.000 2.359 390 Q HA 0.705 5.045 4.340 0.000 0.000 0.274 390 Q C -1.160 174.511 176.000 -0.547 0.000 1.074 390 Q CA -0.728 54.735 55.803 -0.568 0.000 0.810 390 Q CB 2.880 31.043 28.738 -0.958 0.000 1.342 390 Q HN 1.034 nan 8.270 nan 0.000 0.427 391 L N -1.204 119.868 121.223 -0.251 0.000 2.409 391 L HA 0.902 5.242 4.340 0.000 0.000 0.255 391 L C -1.186 175.878 176.870 0.324 0.000 1.027 391 L CA -0.832 54.094 54.840 0.144 0.000 0.834 391 L CB 2.318 44.480 42.059 0.173 0.000 1.426 391 L HN 0.792 nan 8.230 nan 0.000 0.411 392 M N 1.355 121.266 119.600 0.519 0.000 2.471 392 M HA 0.752 5.232 4.480 0.000 0.000 0.284 392 M C -1.540 175.073 176.300 0.521 0.000 1.203 392 M CA 0.082 55.659 55.300 0.461 0.000 0.915 392 M CB 2.077 34.925 32.600 0.413 0.000 1.734 392 M HN 1.076 nan 8.290 nan 0.000 0.485 393 S N 1.200 117.158 115.700 0.430 0.000 2.627 393 S HA 0.404 4.874 4.470 0.000 0.000 0.268 393 S C -0.574 174.121 174.600 0.159 0.000 1.130 393 S CA -0.652 57.782 58.200 0.391 0.000 0.819 393 S CB 1.840 65.154 63.200 0.190 0.000 1.100 393 S HN 0.900 nan 8.310 nan 0.000 0.465 394 K N 0.673 121.065 120.400 -0.013 0.000 2.296 394 K HA 0.253 4.573 4.320 0.000 0.000 0.200 394 K C 0.853 177.424 176.600 -0.048 0.000 1.048 394 K CA 0.844 57.033 56.287 -0.163 0.000 0.966 394 K CB -0.095 32.271 32.500 -0.224 0.000 0.754 394 K HN 0.596 nan 8.250 nan 0.000 0.466 395 A N 1.911 124.716 122.820 -0.025 0.000 2.371 395 A HA 0.041 4.361 4.320 0.000 0.000 0.257 395 A C -0.475 177.056 177.584 -0.088 0.000 1.089 395 A CA -0.399 51.595 52.037 -0.072 0.000 0.794 395 A CB 0.396 19.248 19.000 -0.245 0.000 1.029 395 A HN 0.069 nan 8.150 nan 0.000 0.488 396 D N 1.981 122.346 120.400 -0.060 0.000 2.402 396 D HA 0.293 4.933 4.640 0.000 0.000 0.235 396 D C 0.150 176.419 176.300 -0.051 0.000 1.226 396 D CA 0.160 54.138 54.000 -0.037 0.000 0.918 396 D CB -0.009 40.784 40.800 -0.012 0.000 1.043 396 D HN 0.389 nan 8.370 nan 0.000 0.506 397 L N 3.047 124.239 121.223 -0.053 0.000 2.910 397 L HA 0.092 4.432 4.340 0.000 0.000 0.252 397 L C 2.106 178.991 176.870 0.026 0.000 1.195 397 L CA -0.060 54.758 54.840 -0.037 0.000 1.003 397 L CB 0.051 42.062 42.059 -0.079 0.000 1.328 397 L HN 0.346 nan 8.230 nan 0.000 0.540 398 T N -2.603 111.961 114.554 0.017 0.000 2.833 398 T HA -0.146 4.204 4.350 0.000 0.000 0.269 398 T C 1.945 176.659 174.700 0.024 0.000 1.054 398 T CA 1.064 63.174 62.100 0.017 0.000 1.135 398 T CB -0.052 68.801 68.868 -0.025 0.000 0.869 398 T HN 0.310 nan 8.240 nan 0.000 0.466 399 A N 2.222 125.057 122.820 0.024 0.000 2.125 399 A HA -0.074 4.246 4.320 0.000 0.000 0.219 399 A C 2.326 179.926 177.584 0.028 0.000 1.156 399 A CA 1.139 53.193 52.037 0.027 0.000 0.671 399 A CB -0.752 18.270 19.000 0.036 0.000 0.794 399 A HN 0.575 nan 8.150 nan 0.000 0.459 400 N N -0.339 118.380 118.700 0.031 0.000 2.309 400 N HA -0.118 4.622 4.740 0.000 0.000 0.182 400 N C 1.396 176.944 175.510 0.062 0.000 1.018 400 N CA 1.123 54.183 53.050 0.017 0.000 0.876 400 N CB -0.229 38.283 38.487 0.042 0.000 0.972 400 N HN 0.471 nan 8.380 nan 0.000 0.434 401 I N 2.003 122.616 120.570 0.073 0.000 2.567 401 I HA -0.177 3.993 4.170 0.000 0.000 0.257 401 I C 1.424 177.570 176.117 0.049 0.000 1.184 401 I CA 0.935 62.273 61.300 0.064 0.000 1.451 401 I CB -0.273 37.748 38.000 0.036 0.000 1.089 401 I HN 0.131 nan 8.210 nan 0.000 0.441 402 N N 0.018 118.741 118.700 0.039 0.000 2.244 402 N HA -0.129 4.611 4.740 0.000 0.000 0.183 402 N C 1.947 177.484 175.510 0.046 0.000 1.016 402 N CA 0.975 54.046 53.050 0.035 0.000 0.866 402 N CB -0.204 38.301 38.487 0.031 0.000 0.980 402 N HN 0.400 nan 8.380 nan 0.000 0.430 403 A N 1.443 124.292 122.820 0.048 0.000 1.898 403 A HA -0.091 4.229 4.320 0.000 0.000 0.216 403 A C 1.992 179.635 177.584 0.098 0.000 1.181 403 A CA 0.953 53.035 52.037 0.074 0.000 0.620 403 A CB -0.360 18.654 19.000 0.022 0.000 0.819 403 A HN 0.112 nan 8.150 nan 0.000 0.442 404 I N -0.039 120.591 120.570 0.099 0.000 2.286 404 I HA -0.155 4.015 4.170 0.000 0.000 0.248 404 I C 2.679 178.837 176.117 0.067 0.000 1.115 404 I CA 1.766 63.135 61.300 0.114 0.000 1.392 404 I CB -1.544 36.539 38.000 0.139 0.000 1.065 404 I HN 0.388 nan 8.210 nan 0.000 0.418 405 S N 0.959 116.685 115.700 0.043 0.000 2.374 405 S HA -0.146 4.324 4.470 0.000 0.000 0.227 405 S C 2.106 176.710 174.600 0.007 0.000 1.037 405 S CA 1.300 59.508 58.200 0.013 0.000 1.024 405 S CB -0.159 63.047 63.200 0.011 0.000 0.861 405 S HN 0.401 nan 8.310 nan 0.000 0.456 406 L N 0.809 122.049 121.223 0.028 0.000 2.109 406 L HA 0.009 4.349 4.340 0.000 0.000 0.207 406 L C 2.973 179.863 176.870 0.034 0.000 1.086 406 L CA 1.047 55.902 54.840 0.025 0.000 0.760 406 L CB -0.839 41.246 42.059 0.043 0.000 0.910 406 L HN 0.395 nan 8.230 nan 0.000 0.437 407 A N 0.734 123.591 122.820 0.063 0.000 1.908 407 A HA -0.197 4.123 4.320 0.000 0.000 0.218 407 A C 2.208 179.816 177.584 0.041 0.000 1.181 407 A CA 1.629 53.708 52.037 0.070 0.000 0.627 407 A CB -0.636 18.429 19.000 0.109 0.000 0.818 407 A HN 0.353 nan 8.150 nan 0.000 0.445 408 I N -0.884 119.699 120.570 0.023 0.000 2.202 408 I HA -0.297 3.873 4.170 0.000 0.000 0.242 408 I C 2.800 178.898 176.117 -0.032 0.000 1.091 408 I CA 1.791 63.086 61.300 -0.009 0.000 1.368 408 I CB -0.447 37.528 38.000 -0.042 0.000 1.058 408 I HN 0.509 nan 8.210 nan 0.000 0.410 409 Q N 1.214 120.989 119.800 -0.042 0.000 2.096 409 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 409 Q C 2.147 178.128 176.000 -0.033 0.000 0.982 409 Q CA 1.972 57.743 55.803 -0.054 0.000 0.850 409 Q CB -0.109 28.594 28.738 -0.059 0.000 0.901 409 Q HN 0.562 nan 8.270 nan 0.000 0.422 410 A N 0.185 122.998 122.820 -0.011 0.000 2.206 410 A HA -0.021 4.299 4.320 0.000 0.000 0.211 410 A C 0.178 177.765 177.584 0.004 0.000 1.158 410 A CA 0.463 52.500 52.037 -0.001 0.000 0.761 410 A CB 0.151 19.160 19.000 0.014 0.000 0.801 410 A HN 0.327 nan 8.150 nan 0.000 0.473 411 K N -1.107 119.295 120.400 0.004 0.000 3.162 411 K HA -0.161 4.159 4.320 0.000 0.000 0.268 411 K C -0.236 176.378 176.600 0.023 0.000 1.062 411 K CA 0.957 57.250 56.287 0.011 0.000 0.769 411 K CB -2.383 30.120 32.500 0.006 0.000 1.274 411 K HN 0.673 nan 8.250 nan 0.000 0.478 412 M N 0.211 119.830 119.600 0.032 0.000 2.247 412 M HA 0.123 4.603 4.480 0.000 0.000 0.326 412 M C 1.399 177.724 176.300 0.042 0.000 1.134 412 M CA 0.158 55.482 55.300 0.039 0.000 1.136 412 M CB 0.985 33.616 32.600 0.052 0.000 1.454 412 M HN 0.360 nan 8.290 nan 0.000 0.467 413 T N -1.996 112.578 114.554 0.034 0.000 2.937 413 T HA 0.485 4.835 4.350 0.000 0.000 0.283 413 T C 1.102 175.801 174.700 -0.001 0.000 1.012 413 T CA -0.972 61.140 62.100 0.020 0.000 0.997 413 T CB 0.666 69.542 68.868 0.013 0.000 1.136 413 T HN 0.716 nan 8.240 nan 0.000 0.551 414 I N -1.581 118.950 120.570 -0.065 0.000 2.394 414 I HA 0.009 4.179 4.170 0.000 0.000 0.251 414 I C 2.317 178.386 176.117 -0.080 0.000 1.136 414 I CA 1.345 62.572 61.300 -0.122 0.000 1.425 414 I CB -0.520 37.285 38.000 -0.325 0.000 1.079 414 I HN 0.787 nan 8.210 nan 0.000 0.425 415 E N 1.476 121.658 120.200 -0.030 0.000 2.152 415 E HA -0.207 4.143 4.350 0.000 0.000 0.192 415 E C 1.575 178.237 176.600 0.102 0.000 0.983 415 E CA 1.149 57.581 56.400 0.052 0.000 0.818 415 E CB 0.096 29.843 29.700 0.079 0.000 0.758 415 E HN 0.512 nan 8.360 nan 0.000 0.467 416 D N 0.606 121.041 120.400 0.059 0.000 2.084 416 D HA -0.150 4.490 4.640 0.000 0.000 0.194 416 D C 2.057 178.382 176.300 0.043 0.000 0.990 416 D CA 0.887 54.925 54.000 0.062 0.000 0.826 416 D CB -0.163 40.663 40.800 0.044 0.000 0.971 416 D HN 0.265 nan 8.370 nan 0.000 0.453 417 L N 0.657 121.901 121.223 0.035 0.000 2.217 417 L HA -0.047 4.293 4.340 0.000 0.000 0.211 417 L C 2.479 179.345 176.870 -0.007 0.000 1.107 417 L CA 0.599 55.474 54.840 0.058 0.000 0.783 417 L CB -0.368 41.762 42.059 0.118 0.000 0.919 417 L HN -0.039 nan 8.230 nan 0.000 0.442 418 A N -0.451 122.292 122.820 -0.129 0.000 1.933 418 A HA -0.201 4.119 4.320 0.000 0.000 0.218 418 A C 1.415 178.699 177.584 -0.500 0.000 1.175 418 A CA 1.508 53.311 52.037 -0.390 0.000 0.628 418 A CB -0.491 18.127 19.000 -0.637 0.000 0.814 418 A HN 0.471 nan 8.150 nan 0.000 0.444 419 Y N -0.856 119.482 120.300 0.063 0.000 2.636 419 Y HA 0.572 5.122 4.550 0.000 0.000 0.260 419 Y C 1.062 176.927 175.900 -0.058 0.000 1.177 419 Y CA -0.699 57.459 58.100 0.096 0.000 1.209 419 Y CB -0.379 38.124 38.460 0.071 0.000 1.166 419 Y HN 0.297 nan 8.280 nan 0.000 0.531 420 A N 0.330 123.069 122.820 -0.135 0.000 2.425 420 A HA 0.145 4.465 4.320 0.000 0.000 0.249 420 A C -0.211 176.963 177.584 -0.682 0.000 1.084 420 A CA -0.323 51.455 52.037 -0.432 0.000 0.781 420 A CB 0.033 18.641 19.000 -0.654 0.000 1.019 420 A HN 0.310 nan 8.150 nan 0.000 0.490 421 D N 1.311 121.405 120.400 -0.512 0.000 2.342 421 D HA 0.376 5.016 4.640 0.000 0.000 0.260 421 D C -1.203 174.867 176.300 -0.383 0.000 1.278 421 D CA 0.535 54.333 54.000 -0.337 0.000 0.910 421 D CB -0.390 40.328 40.800 -0.136 0.000 1.079 421 D HN 0.172 nan 8.370 nan 0.000 0.496 422 F N 4.193 124.168 119.950 0.041 0.000 2.529 422 F HA 0.325 4.852 4.527 -0.000 0.000 0.320 422 F C 0.125 175.950 175.800 0.042 0.000 1.118 422 F CA -1.700 56.323 58.000 0.038 0.000 0.915 422 F CB 0.709 39.694 39.000 -0.024 0.000 1.161 422 F HN 0.212 nan 8.300 nan 0.000 0.445 423 F N 2.316 122.387 119.950 0.201 0.000 2.535 423 F HA 0.446 4.973 4.527 0.000 0.000 0.332 423 F C -0.918 174.993 175.800 0.186 0.000 1.208 423 F CA -0.888 57.182 58.000 0.116 0.000 1.330 423 F CB 0.240 39.250 39.000 0.017 0.000 1.167 423 F HN 0.302 nan 8.300 nan 0.000 0.597 424 F N 3.008 123.011 119.950 0.088 0.000 2.529 424 F HA 0.502 5.029 4.527 0.000 0.000 0.320 424 F C -1.430 174.489 175.800 0.199 0.000 1.118 424 F CA -0.780 57.213 58.000 -0.012 0.000 0.915 424 F CB 1.567 40.548 39.000 -0.033 0.000 1.161 424 F HN 0.692 nan 8.300 nan 0.000 0.445 425 Q N 8.184 127.696 119.800 -0.479 0.000 2.281 425 Q HA 0.305 4.645 4.340 0.000 0.000 0.263 425 Q C -2.588 173.205 176.000 -0.344 0.000 0.989 425 Q CA -1.843 53.673 55.803 -0.479 0.000 0.852 425 Q CB 3.154 32.002 28.738 0.184 0.000 1.337 425 Q HN 0.452 nan 8.270 nan 0.000 0.418 426 P HA -0.048 nan 4.420 nan 0.000 0.231 426 P C 0.591 177.868 177.300 -0.040 0.000 1.158 426 P CA 0.821 63.898 63.100 -0.040 0.000 0.763 426 P CB 0.292 32.087 31.700 0.158 0.000 0.805 427 A N -1.749 121.046 122.820 -0.042 0.000 2.132 427 A HA 0.124 4.444 4.320 0.000 0.000 0.213 427 A C 1.534 178.937 177.584 -0.301 0.000 1.154 427 A CA 0.505 52.418 52.037 -0.208 0.000 0.753 427 A CB -0.911 17.889 19.000 -0.333 0.000 0.826 427 A HN 0.097 nan 8.150 nan 0.000 0.469 428 F N -0.005 119.969 119.950 0.041 0.000 2.637 428 F HA 0.209 4.736 4.527 0.000 0.000 0.284 428 F C 0.493 176.360 175.800 0.111 0.000 1.105 428 F CA 0.380 58.456 58.000 0.127 0.000 1.356 428 F CB 0.587 39.717 39.000 0.218 0.000 1.096 428 F HN 0.339 nan 8.300 nan 0.000 0.616 429 D N -1.547 118.982 120.400 0.215 0.000 2.792 429 D HA 0.214 4.854 4.640 0.000 0.000 0.335 429 D C -1.270 175.170 176.300 0.234 0.000 1.353 429 D CA -0.861 53.246 54.000 0.178 0.000 0.839 429 D CB 1.033 41.890 40.800 0.095 0.000 1.396 429 D HN -0.169 nan 8.370 nan 0.000 0.479 430 K N -0.295 120.202 120.400 0.161 0.000 2.090 430 K HA 0.417 4.737 4.320 0.000 0.000 0.249 430 K C -1.766 174.777 176.600 -0.094 0.000 0.995 430 K CA -1.786 54.549 56.287 0.080 0.000 0.914 430 K CB 1.122 33.632 32.500 0.017 0.000 1.057 430 K HN 0.084 nan 8.250 nan 0.000 0.462 431 P HA -0.186 nan 4.420 nan 0.000 0.217 431 P C -0.698 176.274 177.300 -0.547 0.000 1.158 431 P CA 1.358 63.857 63.100 -1.001 0.000 0.887 431 P CB 0.139 31.326 31.700 -0.856 0.000 0.792 432 W N 0.819 122.006 121.300 -0.188 0.000 2.291 432 W HA 0.230 4.890 4.660 0.000 0.000 0.312 432 W C 0.884 177.362 176.519 -0.068 0.000 1.061 432 W CA -0.913 56.373 57.345 -0.098 0.000 1.296 432 W CB -0.213 29.182 29.460 -0.108 0.000 1.223 432 W HN -0.086 nan 8.180 nan 0.000 0.421 433 N N 2.460 121.248 118.700 0.147 0.000 2.255 433 N HA -0.033 4.707 4.740 0.000 0.000 0.253 433 N C 0.992 176.488 175.510 -0.024 0.000 1.313 433 N CA -0.055 53.025 53.050 0.051 0.000 0.912 433 N CB 0.452 38.927 38.487 -0.020 0.000 1.145 433 N HN 0.590 nan 8.380 nan 0.000 0.511 434 I N -0.354 120.151 120.570 -0.108 0.000 2.248 434 I HA -0.259 3.912 4.170 0.000 0.000 0.248 434 I C 1.730 177.487 176.117 -0.600 0.000 1.107 434 I CA 1.349 62.501 61.300 -0.246 0.000 1.373 434 I CB -0.034 37.883 38.000 -0.137 0.000 1.055 434 I HN 0.501 nan 8.210 nan 0.000 0.418 435 I N 0.286 120.521 120.570 -0.558 0.000 2.333 435 I HA -0.261 3.909 4.170 0.000 0.000 0.246 435 I C 1.999 178.007 176.117 -0.182 0.000 1.106 435 I CA 1.464 62.427 61.300 -0.562 0.000 1.411 435 I CB -0.567 37.221 38.000 -0.354 0.000 1.082 435 I HN 0.256 nan 8.210 nan 0.000 0.420 436 N N 0.261 118.991 118.700 0.051 0.000 2.069 436 N HA -0.175 4.565 4.740 0.000 0.000 0.191 436 N C 1.694 177.168 175.510 -0.059 0.000 1.031 436 N CA 2.038 55.158 53.050 0.116 0.000 0.852 436 N CB -0.149 38.545 38.487 0.344 0.000 1.018 436 N HN 0.245 nan 8.380 nan 0.000 0.423 437 T N 0.418 114.929 114.554 -0.072 0.000 2.720 437 T HA -0.138 4.212 4.350 0.000 0.000 0.268 437 T C 2.015 176.632 174.700 -0.139 0.000 1.037 437 T CA 1.289 63.313 62.100 -0.127 0.000 1.144 437 T CB -0.400 68.423 68.868 -0.075 0.000 0.864 437 T HN 0.351 nan 8.240 nan 0.000 0.444 438 A N 1.383 124.116 122.820 -0.144 0.000 1.902 438 A HA 0.189 4.509 4.320 0.000 0.000 0.217 438 A C 2.643 180.208 177.584 -0.032 0.000 1.181 438 A CA 1.785 53.802 52.037 -0.033 0.000 0.623 438 A CB -1.074 17.957 19.000 0.050 0.000 0.818 438 A HN 0.508 nan 8.150 nan 0.000 0.443 439 A N -0.690 122.083 122.820 -0.079 0.000 1.930 439 A HA 0.027 4.347 4.320 0.000 0.000 0.217 439 A C 1.975 179.446 177.584 -0.188 0.000 1.175 439 A CA 1.507 53.480 52.037 -0.107 0.000 0.627 439 A CB -0.442 18.503 19.000 -0.091 0.000 0.815 439 A HN 0.371 nan 8.150 nan 0.000 0.443 440 L N -0.015 121.055 121.223 -0.255 0.000 2.083 440 L HA -0.115 4.225 4.340 0.000 0.000 0.209 440 L C 2.463 179.210 176.870 -0.205 0.000 1.083 440 L CA 1.654 56.302 54.840 -0.319 0.000 0.752 440 L CB -1.323 40.457 42.059 -0.465 0.000 0.899 440 L HN 0.400 nan 8.230 nan 0.000 0.433 441 E N -0.408 119.706 120.200 -0.144 0.000 2.106 441 E HA -0.133 4.217 4.350 0.000 0.000 0.192 441 E C 2.209 178.780 176.600 -0.049 0.000 0.984 441 E CA 1.247 57.601 56.400 -0.077 0.000 0.806 441 E CB 0.076 29.759 29.700 -0.028 0.000 0.750 441 E HN 0.411 nan 8.360 nan 0.000 0.458 442 A N 1.029 123.810 122.820 -0.065 0.000 1.902 442 A HA -0.156 4.164 4.320 0.000 0.000 0.217 442 A C 2.504 179.984 177.584 -0.174 0.000 1.181 442 A CA 1.913 53.881 52.037 -0.114 0.000 0.623 442 A CB -0.818 17.998 19.000 -0.307 0.000 0.818 442 A HN 0.231 nan 8.150 nan 0.000 0.443 443 V N -2.003 117.808 119.914 -0.173 0.000 2.427 443 V HA -0.182 3.938 4.120 0.000 0.000 0.248 443 V C 2.139 178.190 176.094 -0.071 0.000 1.051 443 V CA 2.397 64.621 62.300 -0.126 0.000 1.048 443 V CB -0.773 30.990 31.823 -0.100 0.000 0.666 443 V HN 0.437 nan 8.190 nan 0.000 0.456 444 K N 0.279 120.636 120.400 -0.072 0.000 2.063 444 K HA -0.256 4.064 4.320 0.000 0.000 0.208 444 K C 2.347 178.938 176.600 -0.014 0.000 1.048 444 K CA 2.326 58.586 56.287 -0.046 0.000 0.928 444 K CB -0.318 32.146 32.500 -0.059 0.000 0.713 444 K HN 0.721 nan 8.250 nan 0.000 0.442 445 Q N 0.032 119.835 119.800 0.006 0.000 2.369 445 Q HA -0.089 4.251 4.340 0.000 0.000 0.206 445 Q C 0.473 176.509 176.000 0.061 0.000 0.963 445 Q CA 0.882 56.714 55.803 0.048 0.000 0.894 445 Q CB 0.368 29.167 28.738 0.102 0.000 0.965 445 Q HN 0.181 nan 8.270 nan 0.000 0.475 446 E N 0.220 120.442 120.200 0.037 0.000 2.451 446 E HA 0.097 4.447 4.350 0.000 0.000 0.194 446 E C -0.159 176.454 176.600 0.022 0.000 1.027 446 E CA -0.065 56.362 56.400 0.045 0.000 0.914 446 E CB 0.312 30.031 29.700 0.031 0.000 1.054 446 E HN 0.282 nan 8.360 nan 0.000 0.461 447 R N 0.000 120.507 120.500 0.011 0.000 2.786 447 R HA 0.000 4.340 4.340 0.000 0.000 0.208 447 R CA 0.000 56.103 56.100 0.006 0.000 0.921 447 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 447 R HN 0.000 nan 8.270 nan 0.000 0.535