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 3cm4_1_A DATA FIRST_RESID 2 DATA SEQUENCE QNNNEFKIGN RSVGYNHEPL IICEIGINHE GSLKTAFEMV DAAYNAGAEV DATA SEQUENCE VKHQTHIVED EMSDEAKQVI PGNADVSIYE IMERCALNEE DEIKLKEYVE DATA SEQUENCE SKGMIFISTP FSRAAALRLQ RMDIPAYKIG SGECNNYPLI KLVASFGKPI DATA SEQUENCE ILSTGMNSIE SIKKSVEIIR EAGVPYALLH CTNIYPTPYE DVRLGGMNDL DATA SEQUENCE SEAFPDAIIG LSDHTLDNYA CLGAVALGGS ILERHFTDRM DRPGPDIVCS DATA SEQUENCE MNPDTFKELK QGAHALKLAR GGKKDTIIAG EKPTKDFAFA SVVADKDIKK DATA SEQUENCE GELLSGDNLW VKRPGNGDFS VNEYETLFGK VAACNIRKGA QIKKTDIE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.712 176.000 -0.479 0.000 1.003 2 Q CA 0.000 55.399 55.803 -0.673 0.000 1.022 2 Q CB 0.000 28.300 28.738 -0.730 0.000 1.108 3 N N -1.374 116.989 118.700 -0.562 0.000 3.277 3 N HA 0.373 5.123 4.740 0.017 0.000 0.278 3 N C -1.188 174.279 175.510 -0.072 0.000 1.544 3 N CA -0.538 52.383 53.050 -0.215 0.000 0.869 3 N CB 0.191 38.600 38.487 -0.129 0.000 1.584 3 N HN -0.009 nan 8.380 nan 0.000 0.564 4 N N -0.997 117.700 118.700 -0.005 0.000 2.238 4 N HA 0.179 4.930 4.740 0.017 0.000 0.235 4 N C -1.064 174.485 175.510 0.066 0.000 1.209 4 N CA -0.267 52.809 53.050 0.043 0.000 0.879 4 N CB -0.272 38.232 38.487 0.027 0.000 1.136 4 N HN 0.552 nan 8.380 nan 0.000 0.517 5 N N 1.994 120.733 118.700 0.065 0.000 2.458 5 N HA 0.054 4.805 4.740 0.017 0.000 0.258 5 N C -0.154 175.424 175.510 0.114 0.000 1.219 5 N CA 0.402 53.501 53.050 0.081 0.000 0.902 5 N CB 0.529 39.050 38.487 0.057 0.000 1.076 5 N HN 0.339 nan 8.380 nan 0.000 0.455 6 E N 1.147 121.428 120.200 0.135 0.000 2.392 6 E HA 0.578 4.939 4.350 0.017 0.000 0.279 6 E C -1.383 175.320 176.600 0.171 0.000 0.964 6 E CA -0.931 55.532 56.400 0.105 0.000 0.777 6 E CB 1.467 31.283 29.700 0.193 0.000 1.249 6 E HN 0.485 nan 8.360 nan 0.000 0.449 7 F N -1.258 118.688 119.950 -0.007 0.000 2.745 7 F HA 0.667 5.205 4.527 0.018 0.000 0.316 7 F C -1.426 174.340 175.800 -0.057 0.000 1.155 7 F CA -1.284 56.707 58.000 -0.016 0.000 0.937 7 F CB 1.459 40.462 39.000 0.005 0.000 1.361 7 F HN 0.248 nan 8.300 nan 0.000 0.472 8 K N 1.548 122.084 120.400 0.226 0.000 2.221 8 K HA 0.631 4.961 4.320 0.017 0.000 0.258 8 K C -1.314 175.412 176.600 0.209 0.000 0.944 8 K CA -0.658 55.677 56.287 0.080 0.000 0.823 8 K CB 2.466 34.995 32.500 0.049 0.000 1.113 8 K HN 0.611 nan 8.250 nan 0.000 0.431 9 I N 3.046 123.670 120.570 0.090 0.000 2.347 9 I HA 0.153 4.333 4.170 0.017 0.000 0.283 9 I C 0.971 177.118 176.117 0.050 0.000 1.058 9 I CA 0.033 61.400 61.300 0.112 0.000 1.202 9 I CB 0.689 38.743 38.000 0.091 0.000 1.386 9 I HN 0.990 nan 8.210 nan 0.000 0.475 10 G N 6.029 114.863 108.800 0.057 0.000 2.596 10 G HA2 -0.418 3.552 3.960 0.017 0.000 0.304 10 G HA3 -0.418 3.552 3.960 0.017 0.000 0.304 10 G C 0.707 175.618 174.900 0.019 0.000 1.189 10 G CA 0.800 45.920 45.100 0.034 0.000 0.986 10 G HN 0.798 nan 8.290 nan 0.000 0.548 11 N N 0.721 119.423 118.700 0.003 0.000 2.398 11 N HA 0.180 4.930 4.740 0.017 0.000 0.188 11 N C 1.004 176.496 175.510 -0.031 0.000 1.122 11 N CA 1.058 54.103 53.050 -0.008 0.000 0.866 11 N CB 0.228 38.712 38.487 -0.006 0.000 0.970 11 N HN 0.655 nan 8.380 nan 0.000 0.462 12 R N 0.759 121.233 120.500 -0.043 0.000 2.215 12 R HA 0.358 4.708 4.340 0.017 0.000 0.336 12 R C -0.951 175.249 176.300 -0.168 0.000 0.996 12 R CA -0.432 55.617 56.100 -0.085 0.000 0.847 12 R CB 0.106 30.367 30.300 -0.064 0.000 1.127 12 R HN -0.041 nan 8.270 nan 0.000 0.465 13 S N 2.559 118.104 115.700 -0.259 0.000 2.549 13 S HA 0.326 4.806 4.470 0.017 0.000 0.279 13 S C -0.625 173.603 174.600 -0.620 0.000 1.321 13 S CA -0.397 57.491 58.200 -0.519 0.000 1.054 13 S CB 1.008 63.735 63.200 -0.787 0.000 0.899 13 S HN 0.393 nan 8.310 nan 0.000 0.497 14 V N 2.488 122.015 119.914 -0.646 0.000 2.656 14 V HA 0.921 5.051 4.120 0.017 0.000 0.307 14 V C 0.404 176.304 176.094 -0.324 0.000 1.051 14 V CA 0.124 62.126 62.300 -0.497 0.000 0.893 14 V CB 1.554 32.982 31.823 -0.658 0.000 0.999 14 V HN 1.123 nan 8.190 nan 0.000 0.426 15 G N 2.522 111.296 108.800 -0.043 0.000 2.352 15 G HA2 0.064 4.034 3.960 0.017 0.000 0.302 15 G HA3 0.064 4.034 3.960 0.017 0.000 0.302 15 G C -0.455 174.531 174.900 0.142 0.000 1.370 15 G CA -0.058 45.107 45.100 0.109 0.000 0.918 15 G HN 0.647 nan 8.290 nan 0.000 0.610 16 Y N 0.717 121.025 120.300 0.013 0.000 2.193 16 Y HA -0.144 4.418 4.550 0.019 0.000 0.285 16 Y C 2.309 178.165 175.900 -0.073 0.000 1.166 16 Y CA 2.576 60.662 58.100 -0.024 0.000 1.181 16 Y CB 0.219 38.663 38.460 -0.026 0.000 0.976 16 Y HN 0.414 nan 8.280 nan 0.000 0.520 17 N N -0.415 118.218 118.700 -0.112 0.000 2.383 17 N HA -0.022 4.729 4.740 0.017 0.000 0.192 17 N C -0.565 174.654 175.510 -0.484 0.000 1.141 17 N CA 0.418 53.280 53.050 -0.313 0.000 0.851 17 N CB -0.125 38.200 38.487 -0.271 0.000 0.976 17 N HN 0.431 nan 8.380 nan 0.000 0.465 18 H N 0.043 119.048 119.070 -0.109 0.000 2.710 18 H HA 0.227 4.793 4.556 0.017 0.000 0.361 18 H C -0.181 175.081 175.328 -0.110 0.000 1.175 18 H CA -0.685 55.307 56.048 -0.094 0.000 1.206 18 H CB 1.368 31.078 29.762 -0.087 0.000 1.750 18 H HN -0.035 nan 8.280 nan 0.000 0.553 19 E N 2.267 122.504 120.200 0.063 0.000 2.452 19 E HA 0.092 4.452 4.350 0.017 0.000 0.261 19 E C -2.360 174.241 176.600 0.001 0.000 0.987 19 E CA -1.188 55.223 56.400 0.017 0.000 0.926 19 E CB 0.175 29.905 29.700 0.049 0.000 0.934 19 E HN 0.218 nan 8.360 nan 0.000 0.452 20 P HA 0.012 nan 4.420 nan 0.000 0.268 20 P C -0.883 176.409 177.300 -0.014 0.000 1.205 20 P CA 0.030 63.115 63.100 -0.025 0.000 0.771 20 P CB 0.433 32.114 31.700 -0.032 0.000 0.858 21 L N 4.301 125.514 121.223 -0.016 0.000 2.282 21 L HA 0.439 4.790 4.340 0.017 0.000 0.288 21 L C -0.384 176.499 176.870 0.021 0.000 1.033 21 L CA -0.751 54.086 54.840 -0.004 0.000 0.807 21 L CB 0.534 42.575 42.059 -0.030 0.000 1.209 21 L HN 0.312 nan 8.230 nan 0.000 0.423 22 I N 5.841 126.447 120.570 0.060 0.000 2.315 22 I HA 0.296 4.477 4.170 0.017 0.000 0.291 22 I C 0.011 176.201 176.117 0.120 0.000 1.006 22 I CA -0.306 61.061 61.300 0.111 0.000 1.265 22 I CB 1.484 39.592 38.000 0.179 0.000 1.387 22 I HN 0.424 nan 8.210 nan 0.000 0.475 23 I N 5.786 126.400 120.570 0.074 0.000 2.312 23 I HA 0.186 4.366 4.170 0.017 0.000 0.291 23 I C -0.291 175.847 176.117 0.034 0.000 1.031 23 I CA -0.355 60.961 61.300 0.027 0.000 1.293 23 I CB 0.954 38.956 38.000 0.003 0.000 1.403 23 I HN 0.576 nan 8.210 nan 0.000 0.484 24 C N 5.345 124.623 119.300 -0.037 0.000 2.289 24 C HA 0.150 4.620 4.460 0.017 0.000 0.340 24 C C 0.833 175.814 174.990 -0.015 0.000 1.152 24 C CA -0.481 58.498 59.018 -0.064 0.000 1.650 24 C CB -1.118 26.355 27.740 -0.445 0.000 2.203 24 C HN 0.639 nan 8.230 nan 0.000 0.511 25 E N 2.887 123.102 120.200 0.025 0.000 1.932 25 E HA 0.209 4.570 4.350 0.017 0.000 0.275 25 E C 0.566 177.198 176.600 0.054 0.000 1.159 25 E CA 0.003 56.372 56.400 -0.052 0.000 0.905 25 E CB -0.007 29.533 29.700 -0.267 0.000 1.059 25 E HN 0.678 nan 8.360 nan 0.000 0.400 26 I N 3.709 124.361 120.570 0.137 0.000 2.439 26 I HA -0.007 4.174 4.170 0.017 0.000 0.251 26 I C 1.716 177.941 176.117 0.181 0.000 1.139 26 I CA 0.810 62.248 61.300 0.230 0.000 1.438 26 I CB -0.608 37.566 38.000 0.289 0.000 1.085 26 I HN 0.866 nan 8.210 nan 0.000 0.427 27 G N 2.532 111.424 108.800 0.153 0.000 2.660 27 G HA2 -0.391 3.580 3.960 0.017 0.000 0.321 27 G HA3 -0.391 3.580 3.960 0.017 0.000 0.321 27 G C 0.749 175.640 174.900 -0.015 0.000 1.246 27 G CA 0.742 45.905 45.100 0.104 0.000 1.000 27 G HN 0.572 nan 8.290 nan 0.000 0.550 28 I N -1.106 119.412 120.570 -0.087 0.000 3.904 28 I HA 0.378 4.559 4.170 0.017 0.000 0.333 28 I C 1.475 177.387 176.117 -0.342 0.000 1.361 28 I CA 0.467 61.579 61.300 -0.313 0.000 1.116 28 I CB 0.096 37.981 38.000 -0.191 0.000 1.028 28 I HN 0.198 nan 8.210 nan 0.000 0.398 29 N N 2.264 120.855 118.700 -0.182 0.000 2.364 29 N HA -0.199 4.551 4.740 0.017 0.000 0.183 29 N C 1.764 177.258 175.510 -0.027 0.000 1.022 29 N CA 1.473 54.493 53.050 -0.049 0.000 0.883 29 N CB -0.586 37.946 38.487 0.074 0.000 0.965 29 N HN 0.721 nan 8.380 nan 0.000 0.438 30 H N -0.427 118.713 119.070 0.117 0.000 2.547 30 H HA 0.150 4.716 4.556 0.017 0.000 0.272 30 H C -0.338 175.015 175.328 0.042 0.000 0.989 30 H CA 0.530 56.628 56.048 0.083 0.000 1.214 30 H CB 0.089 29.910 29.762 0.099 0.000 1.389 30 H HN -0.010 nan 8.280 nan 0.000 0.577 31 E N 0.376 120.667 120.200 0.152 0.000 2.476 31 E HA -0.213 4.147 4.350 0.017 0.000 0.251 31 E C 1.160 177.868 176.600 0.181 0.000 1.130 31 E CA 0.975 57.444 56.400 0.115 0.000 0.736 31 E CB -1.849 27.880 29.700 0.049 0.000 1.298 31 E HN 0.959 nan 8.360 nan 0.000 0.400 32 G N -0.331 108.710 108.800 0.402 0.000 2.179 32 G HA2 -0.360 3.611 3.960 0.017 0.000 0.260 32 G HA3 -0.360 3.611 3.960 0.017 0.000 0.260 32 G C 0.220 175.121 174.900 0.001 0.000 0.977 32 G CA 0.783 45.987 45.100 0.173 0.000 0.641 32 G HN 0.752 nan 8.290 nan 0.000 0.533 33 S N 0.009 115.712 115.700 0.006 0.000 2.422 33 S HA 0.555 5.035 4.470 0.017 0.000 0.298 33 S C 1.428 175.893 174.600 -0.225 0.000 1.118 33 S CA -0.029 58.114 58.200 -0.096 0.000 1.083 33 S CB 1.085 64.258 63.200 -0.044 0.000 0.971 33 S HN 0.778 nan 8.310 nan 0.000 0.478 34 L N 6.414 127.436 121.223 -0.335 0.000 2.083 34 L HA 0.031 4.382 4.340 0.017 0.000 0.209 34 L C 2.418 178.859 176.870 -0.714 0.000 1.083 34 L CA 1.978 56.483 54.840 -0.557 0.000 0.752 34 L CB -0.698 40.998 42.059 -0.605 0.000 0.899 34 L HN 0.856 nan 8.230 nan 0.000 0.433 35 K N -1.332 118.771 120.400 -0.495 0.000 2.044 35 K HA -0.223 4.107 4.320 0.017 0.000 0.210 35 K C 1.829 178.334 176.600 -0.158 0.000 1.049 35 K CA 2.240 58.321 56.287 -0.344 0.000 0.927 35 K CB -0.329 32.059 32.500 -0.187 0.000 0.713 35 K HN 0.382 nan 8.250 nan 0.000 0.443 36 T N 0.788 115.291 114.554 -0.086 0.000 2.737 36 T HA -0.093 4.267 4.350 0.017 0.000 0.265 36 T C 1.922 176.685 174.700 0.104 0.000 1.038 36 T CA 1.277 63.395 62.100 0.030 0.000 1.144 36 T CB -0.398 68.507 68.868 0.062 0.000 0.866 36 T HN 0.464 nan 8.240 nan 0.000 0.434 37 A N 1.487 124.357 122.820 0.083 0.000 1.917 37 A HA -0.120 4.210 4.320 0.017 0.000 0.219 37 A C 1.988 179.762 177.584 0.316 0.000 1.182 37 A CA 1.588 53.738 52.037 0.190 0.000 0.633 37 A CB -0.991 18.025 19.000 0.028 0.000 0.819 37 A HN 0.414 nan 8.150 nan 0.000 0.448 38 F N 0.113 120.019 119.950 -0.073 0.000 2.146 38 F HA -0.085 4.458 4.527 0.026 0.000 0.298 38 F C 2.397 178.237 175.800 0.067 0.000 1.096 38 F CA 1.130 59.044 58.000 -0.142 0.000 1.275 38 F CB -1.231 37.476 39.000 -0.488 0.000 1.008 38 F HN 0.385 nan 8.300 nan 0.000 0.480 39 E N -0.325 120.027 120.200 0.254 0.000 2.097 39 E HA -0.257 4.103 4.350 0.017 0.000 0.196 39 E C 2.215 178.952 176.600 0.229 0.000 1.000 39 E CA 1.632 58.154 56.400 0.203 0.000 0.804 39 E CB -0.302 29.478 29.700 0.133 0.000 0.740 39 E HN 0.390 nan 8.360 nan 0.000 0.454 40 M N 0.011 119.762 119.600 0.252 0.000 2.288 40 M HA -0.101 4.390 4.480 0.017 0.000 0.266 40 M C 2.307 178.810 176.300 0.337 0.000 1.072 40 M CA 0.730 56.218 55.300 0.313 0.000 1.132 40 M CB 0.157 32.944 32.600 0.311 0.000 1.386 40 M HN -0.006 nan 8.290 nan 0.000 0.432 41 V N 0.494 120.581 119.914 0.289 0.000 2.358 41 V HA -0.261 3.869 4.120 0.017 0.000 0.246 41 V C 1.741 177.948 176.094 0.188 0.000 1.047 41 V CA 1.796 64.227 62.300 0.217 0.000 1.035 41 V CB -0.695 31.300 31.823 0.287 0.000 0.658 41 V HN 0.383 nan 8.190 nan 0.000 0.452 42 D N 0.661 121.215 120.400 0.258 0.000 2.104 42 D HA -0.162 4.488 4.640 0.017 0.000 0.194 42 D C 2.235 178.666 176.300 0.219 0.000 0.994 42 D CA 1.812 55.951 54.000 0.233 0.000 0.830 42 D CB -0.389 40.553 40.800 0.237 0.000 0.959 42 D HN 0.440 nan 8.370 nan 0.000 0.452 43 A N 0.864 123.824 122.820 0.233 0.000 1.933 43 A HA -0.033 4.297 4.320 0.017 0.000 0.218 43 A C 2.298 180.010 177.584 0.213 0.000 1.175 43 A CA 2.222 54.412 52.037 0.254 0.000 0.628 43 A CB -0.662 18.529 19.000 0.319 0.000 0.814 43 A HN 0.243 nan 8.150 nan 0.000 0.444 44 A N -1.185 121.667 122.820 0.053 0.000 1.877 44 A HA -0.088 4.243 4.320 0.017 0.000 0.216 44 A C 2.151 179.557 177.584 -0.296 0.000 1.186 44 A CA 1.684 53.420 52.037 -0.503 0.000 0.620 44 A CB -0.910 17.650 19.000 -0.733 0.000 0.822 44 A HN 0.777 nan 8.150 nan 0.000 0.443 45 Y N 1.566 121.743 120.300 -0.205 0.000 2.097 45 Y HA -0.238 4.295 4.550 -0.027 0.000 0.282 45 Y C 2.095 177.936 175.900 -0.099 0.000 1.152 45 Y CA 2.217 60.224 58.100 -0.155 0.000 1.136 45 Y CB -0.420 37.962 38.460 -0.130 0.000 0.975 45 Y HN 0.315 nan 8.280 nan 0.000 0.498 46 N N 0.412 118.978 118.700 -0.223 0.000 2.381 46 N HA -0.101 4.650 4.740 0.017 0.000 0.182 46 N C 1.675 177.082 175.510 -0.171 0.000 1.025 46 N CA 1.162 54.050 53.050 -0.269 0.000 0.888 46 N CB -0.413 38.052 38.487 -0.038 0.000 0.965 46 N HN 0.538 nan 8.380 nan 0.000 0.438 47 A N -0.101 122.657 122.820 -0.104 0.000 2.208 47 A HA 0.364 4.694 4.320 0.017 0.000 0.209 47 A C 1.441 179.059 177.584 0.057 0.000 1.161 47 A CA 0.870 52.916 52.037 0.014 0.000 0.782 47 A CB -0.147 18.912 19.000 0.098 0.000 0.816 47 A HN 0.297 nan 8.150 nan 0.000 0.477 48 G N -1.906 106.827 108.800 -0.113 0.000 2.131 48 G HA2 0.152 4.123 3.960 0.017 0.000 0.223 48 G HA3 0.152 4.123 3.960 0.017 0.000 0.223 48 G C 0.362 175.278 174.900 0.026 0.000 0.990 48 G CA 0.166 45.249 45.100 -0.028 0.000 0.671 48 G HN 1.506 nan 8.290 nan 0.000 0.521 49 A N -0.353 122.301 122.820 -0.276 0.000 2.483 49 A HA 0.637 4.967 4.320 0.017 0.000 0.238 49 A C 1.081 178.606 177.584 -0.098 0.000 1.070 49 A CA 1.133 52.960 52.037 -0.349 0.000 0.770 49 A CB 0.322 18.865 19.000 -0.762 0.000 1.008 49 A HN 0.492 nan 8.150 nan 0.000 0.497 50 E N 0.360 120.549 120.200 -0.019 0.000 2.244 50 E HA 0.167 4.527 4.350 0.017 0.000 0.196 50 E C -0.598 175.986 176.600 -0.027 0.000 0.939 50 E CA 0.473 56.872 56.400 -0.002 0.000 0.884 50 E CB 0.557 30.273 29.700 0.027 0.000 0.850 50 E HN 0.430 nan 8.360 nan 0.000 0.481 51 V N 1.812 121.696 119.914 -0.049 0.000 2.638 51 V HA 0.271 4.402 4.120 0.017 0.000 0.306 51 V C -0.574 175.459 176.094 -0.102 0.000 1.052 51 V CA -0.800 61.466 62.300 -0.057 0.000 0.885 51 V CB 2.228 34.028 31.823 -0.038 0.000 0.999 51 V HN -0.143 nan 8.190 nan 0.000 0.424 52 V N 4.542 124.402 119.914 -0.090 0.000 2.417 52 V HA 0.476 4.606 4.120 0.017 0.000 0.291 52 V C -0.006 175.998 176.094 -0.150 0.000 1.024 52 V CA -0.752 61.490 62.300 -0.096 0.000 0.861 52 V CB 1.753 33.561 31.823 -0.024 0.000 0.985 52 V HN 0.819 nan 8.190 nan 0.000 0.436 53 K N 2.815 123.138 120.400 -0.128 0.000 2.182 53 K HA 0.504 4.835 4.320 0.017 0.000 0.262 53 K C -0.936 175.635 176.600 -0.049 0.000 0.957 53 K CA -0.620 55.560 56.287 -0.178 0.000 0.842 53 K CB 1.171 33.599 32.500 -0.121 0.000 1.099 53 K HN 0.833 nan 8.250 nan 0.000 0.438 54 H N 1.564 120.483 119.070 -0.252 0.000 2.649 54 H HA 0.348 4.915 4.556 0.019 0.000 0.337 54 H C -1.060 174.288 175.328 0.035 0.000 1.282 54 H CA -0.224 55.812 56.048 -0.019 0.000 1.333 54 H CB 1.356 31.166 29.762 0.079 0.000 1.787 54 H HN 0.503 nan 8.280 nan 0.000 0.632 55 Q N 0.349 119.899 119.800 -0.417 0.000 2.340 55 Q HA 0.375 4.725 4.340 0.017 0.000 0.268 55 Q C -1.130 174.639 176.000 -0.385 0.000 1.031 55 Q CA -0.944 54.748 55.803 -0.186 0.000 0.804 55 Q CB 2.214 31.033 28.738 0.135 0.000 1.286 55 Q HN 0.595 nan 8.270 nan 0.000 0.448 56 T N 2.318 116.779 114.554 -0.155 0.000 2.753 56 T HA 0.327 4.687 4.350 0.017 0.000 0.297 56 T C -0.973 173.661 174.700 -0.110 0.000 0.981 56 T CA -0.493 61.579 62.100 -0.045 0.000 0.956 56 T CB 0.068 68.985 68.868 0.082 0.000 0.936 56 T HN 0.394 nan 8.240 nan 0.000 0.463 57 H N 2.288 121.412 119.070 0.089 0.000 2.587 57 H HA 0.489 5.055 4.556 0.017 0.000 0.325 57 H C -0.240 175.100 175.328 0.019 0.000 1.012 57 H CA -0.635 55.428 56.048 0.025 0.000 1.213 57 H CB 0.923 30.630 29.762 -0.091 0.000 1.431 57 H HN 0.503 nan 8.280 nan 0.000 0.492 58 I N 5.095 125.740 120.570 0.125 0.000 2.537 58 I HA 0.033 4.213 4.170 0.017 0.000 0.276 58 I C 1.336 177.477 176.117 0.039 0.000 1.063 58 I CA -0.514 60.831 61.300 0.075 0.000 1.144 58 I CB 1.446 39.493 38.000 0.079 0.000 1.252 58 I HN 0.542 nan 8.210 nan 0.000 0.480 59 V N 1.891 121.783 119.914 -0.037 0.000 2.392 59 V HA -0.217 3.913 4.120 0.017 0.000 0.249 59 V C 1.820 177.885 176.094 -0.048 0.000 1.059 59 V CA 1.678 63.871 62.300 -0.177 0.000 1.051 59 V CB -0.599 30.910 31.823 -0.524 0.000 0.658 59 V HN 0.650 nan 8.190 nan 0.000 0.455 60 E N 0.850 121.078 120.200 0.048 0.000 2.110 60 E HA -0.159 4.202 4.350 0.017 0.000 0.193 60 E C 1.872 178.530 176.600 0.096 0.000 0.988 60 E CA 1.656 58.127 56.400 0.117 0.000 0.804 60 E CB -0.404 29.356 29.700 0.100 0.000 0.745 60 E HN 0.735 nan 8.360 nan 0.000 0.458 61 D N -0.644 119.801 120.400 0.075 0.000 2.348 61 D HA -0.042 4.608 4.640 0.017 0.000 0.211 61 D C 1.485 177.831 176.300 0.077 0.000 0.998 61 D CA 0.422 54.466 54.000 0.072 0.000 0.873 61 D CB 0.263 41.104 40.800 0.068 0.000 0.925 61 D HN 0.206 nan 8.370 nan 0.000 0.524 62 E N -1.099 119.149 120.200 0.080 0.000 2.251 62 E HA 0.131 4.492 4.350 0.017 0.000 0.194 62 E C -0.047 176.604 176.600 0.085 0.000 0.964 62 E CA 0.223 56.678 56.400 0.091 0.000 0.868 62 E CB 0.443 30.201 29.700 0.096 0.000 0.828 62 E HN 0.148 nan 8.360 nan 0.000 0.481 63 M N 0.973 120.631 119.600 0.097 0.000 2.386 63 M HA 0.229 4.719 4.480 0.017 0.000 0.293 63 M C -0.555 175.848 176.300 0.171 0.000 1.120 63 M CA -0.827 54.556 55.300 0.139 0.000 0.909 63 M CB 2.337 35.048 32.600 0.185 0.000 1.661 63 M HN -0.045 nan 8.290 nan 0.000 0.452 64 S N -0.104 115.667 115.700 0.119 0.000 2.681 64 S HA 0.303 4.784 4.470 0.017 0.000 0.270 64 S C 0.360 174.997 174.600 0.060 0.000 1.209 64 S CA -0.637 57.613 58.200 0.083 0.000 0.988 64 S CB 0.788 64.016 63.200 0.048 0.000 1.006 64 S HN 0.687 nan 8.310 nan 0.000 0.558 65 D N 0.651 121.047 120.400 -0.007 0.000 2.265 65 D HA -0.068 4.582 4.640 0.017 0.000 0.208 65 D C 1.590 177.852 176.300 -0.064 0.000 0.977 65 D CA 1.087 55.034 54.000 -0.089 0.000 0.871 65 D CB -0.409 40.335 40.800 -0.093 0.000 0.925 65 D HN 0.658 nan 8.370 nan 0.000 0.485 66 E N 0.688 120.879 120.200 -0.015 0.000 2.171 66 E HA -0.131 4.229 4.350 0.017 0.000 0.197 66 E C 1.975 178.582 176.600 0.011 0.000 0.997 66 E CA 1.113 57.511 56.400 -0.004 0.000 0.810 66 E CB -0.292 29.414 29.700 0.009 0.000 0.738 66 E HN 0.276 nan 8.360 nan 0.000 0.467 67 A N 0.579 123.429 122.820 0.049 0.000 2.121 67 A HA -0.169 4.161 4.320 0.017 0.000 0.218 67 A C 1.629 179.266 177.584 0.089 0.000 1.154 67 A CA 1.080 53.174 52.037 0.094 0.000 0.679 67 A CB -0.209 18.901 19.000 0.184 0.000 0.795 67 A HN 0.086 nan 8.150 nan 0.000 0.458 68 K N -0.459 119.939 120.400 -0.003 0.000 2.486 68 K HA -0.012 4.318 4.320 0.017 0.000 0.194 68 K C 0.926 177.508 176.600 -0.030 0.000 1.033 68 K CA 0.641 56.896 56.287 -0.054 0.000 1.004 68 K CB 0.176 32.543 32.500 -0.221 0.000 0.798 68 K HN 0.399 nan 8.250 nan 0.000 0.495 69 Q N -0.152 119.637 119.800 -0.017 0.000 2.217 69 Q HA 0.075 4.426 4.340 0.017 0.000 0.217 69 Q C 0.290 176.287 176.000 -0.005 0.000 0.844 69 Q CA 0.173 55.968 55.803 -0.015 0.000 0.957 69 Q CB 0.909 29.636 28.738 -0.019 0.000 1.127 69 Q HN 0.151 nan 8.270 nan 0.000 0.503 70 V N -1.507 118.409 119.914 0.004 0.000 2.459 70 V HA 0.643 4.774 4.120 0.017 0.000 0.295 70 V C -0.124 175.967 176.094 -0.004 0.000 1.029 70 V CA -0.963 61.339 62.300 0.002 0.000 0.874 70 V CB 1.643 33.471 31.823 0.007 0.000 0.985 70 V HN -0.003 nan 8.190 nan 0.000 0.438 71 I N 5.668 126.231 120.570 -0.012 0.000 2.377 71 I HA 0.532 4.712 4.170 0.017 0.000 0.293 71 I C -1.972 174.127 176.117 -0.029 0.000 0.987 71 I CA -1.823 59.463 61.300 -0.023 0.000 1.185 71 I CB 1.986 39.974 38.000 -0.021 0.000 1.341 71 I HN 0.551 nan 8.210 nan 0.000 0.455 72 P HA 0.178 nan 4.420 nan 0.000 0.274 72 P C 0.942 178.214 177.300 -0.048 0.000 1.256 72 P CA -0.392 62.670 63.100 -0.063 0.000 0.795 72 P CB 0.680 32.307 31.700 -0.122 0.000 1.038 73 G N 0.902 109.685 108.800 -0.029 0.000 2.422 73 G HA2 -0.221 3.750 3.960 0.017 0.000 0.218 73 G HA3 -0.221 3.750 3.960 0.017 0.000 0.218 73 G C 0.756 175.648 174.900 -0.013 0.000 1.146 73 G CA 0.550 45.650 45.100 0.001 0.000 0.769 73 G HN 0.796 nan 8.290 nan 0.000 0.547 74 N N -0.307 118.362 118.700 -0.052 0.000 2.327 74 N HA 0.542 5.292 4.740 0.017 0.000 0.231 74 N C 0.134 175.592 175.510 -0.087 0.000 1.130 74 N CA 0.094 53.106 53.050 -0.064 0.000 0.845 74 N CB 0.563 38.997 38.487 -0.087 0.000 1.073 74 N HN 0.348 nan 8.380 nan 0.000 0.496 75 A N 0.836 123.611 122.820 -0.074 0.000 2.583 75 A HA 0.332 4.663 4.320 0.017 0.000 0.289 75 A C -0.882 176.673 177.584 -0.049 0.000 1.151 75 A CA -0.644 51.350 52.037 -0.071 0.000 0.695 75 A CB 1.185 20.128 19.000 -0.095 0.000 1.290 75 A HN 0.317 nan 8.150 nan 0.000 0.419 76 D N -0.781 119.593 120.400 -0.044 0.000 2.500 76 D HA 0.195 4.845 4.640 0.017 0.000 0.217 76 D C 0.325 176.607 176.300 -0.029 0.000 1.159 76 D CA 0.971 54.952 54.000 -0.031 0.000 0.828 76 D CB 0.120 40.904 40.800 -0.027 0.000 1.039 76 D HN 0.756 nan 8.370 nan 0.000 0.512 77 V N -0.970 118.923 119.914 -0.034 0.000 3.158 77 V HA 0.673 4.803 4.120 0.017 0.000 0.315 77 V C 0.414 176.492 176.094 -0.027 0.000 1.148 77 V CA -0.637 61.647 62.300 -0.027 0.000 1.042 77 V CB 1.073 32.882 31.823 -0.025 0.000 1.101 77 V HN 0.174 nan 8.190 nan 0.000 0.448 78 S N 0.356 116.050 115.700 -0.010 0.000 2.568 78 S HA 0.157 4.638 4.470 0.017 0.000 0.282 78 S C 0.908 175.503 174.600 -0.008 0.000 1.338 78 S CA 0.429 58.630 58.200 0.002 0.000 1.045 78 S CB 0.418 63.636 63.200 0.030 0.000 0.873 78 S HN 1.138 nan 8.310 nan 0.000 0.516 79 I N 2.421 122.980 120.570 -0.018 0.000 2.335 79 I HA -0.116 4.064 4.170 0.017 0.000 0.251 79 I C 1.926 178.006 176.117 -0.061 0.000 1.129 79 I CA 1.528 62.788 61.300 -0.066 0.000 1.402 79 I CB -0.582 37.375 38.000 -0.072 0.000 1.069 79 I HN 0.893 nan 8.210 nan 0.000 0.424 80 Y N 1.029 121.279 120.300 -0.083 0.000 2.181 80 Y HA -0.292 4.269 4.550 0.018 0.000 0.288 80 Y C 2.586 178.440 175.900 -0.078 0.000 1.146 80 Y CA 2.264 60.321 58.100 -0.072 0.000 1.164 80 Y CB -0.140 38.293 38.460 -0.045 0.000 0.982 80 Y HN 0.300 nan 8.280 nan 0.000 0.515 81 E N 0.116 120.398 120.200 0.136 0.000 2.051 81 E HA -0.223 4.137 4.350 0.017 0.000 0.192 81 E C 2.105 178.678 176.600 -0.045 0.000 0.991 81 E CA 1.691 58.127 56.400 0.061 0.000 0.799 81 E CB -0.274 29.448 29.700 0.037 0.000 0.748 81 E HN 0.570 nan 8.360 nan 0.000 0.449 82 I N 0.642 121.158 120.570 -0.092 0.000 2.163 82 I HA -0.318 3.863 4.170 0.017 0.000 0.243 82 I C 2.449 178.436 176.117 -0.217 0.000 1.085 82 I CA 0.913 62.125 61.300 -0.146 0.000 1.347 82 I CB -0.227 37.668 38.000 -0.175 0.000 1.044 82 I HN 0.244 nan 8.210 nan 0.000 0.408 83 M N -0.186 119.230 119.600 -0.306 0.000 2.229 83 M HA -0.172 4.319 4.480 0.017 0.000 0.264 83 M C 2.196 178.316 176.300 -0.300 0.000 1.063 83 M CA 1.515 56.554 55.300 -0.435 0.000 1.114 83 M CB -1.241 31.022 32.600 -0.561 0.000 1.387 83 M HN 0.250 nan 8.290 nan 0.000 0.420 84 E N 0.411 120.461 120.200 -0.251 0.000 2.072 84 E HA -0.193 4.168 4.350 0.017 0.000 0.191 84 E C 2.251 178.809 176.600 -0.070 0.000 0.985 84 E CA 1.121 57.436 56.400 -0.141 0.000 0.801 84 E CB 0.039 29.708 29.700 -0.052 0.000 0.750 84 E HN 0.365 nan 8.360 nan 0.000 0.452 85 R N -0.455 120.006 120.500 -0.065 0.000 2.081 85 R HA -0.126 4.224 4.340 0.017 0.000 0.235 85 R C 1.785 178.072 176.300 -0.022 0.000 1.131 85 R CA 1.789 57.867 56.100 -0.037 0.000 0.960 85 R CB -0.292 29.984 30.300 -0.040 0.000 0.856 85 R HN 0.312 nan 8.270 nan 0.000 0.436 86 C N 0.105 119.375 119.300 -0.050 0.000 2.674 86 C HA 0.421 4.891 4.460 0.017 0.000 0.276 86 C C 1.087 176.146 174.990 0.115 0.000 1.300 86 C CA -0.422 58.602 59.018 0.010 0.000 1.732 86 C CB -0.118 27.568 27.740 -0.090 0.000 2.076 86 C HN 0.552 nan 8.230 nan 0.000 0.548 87 A N 1.353 124.197 122.820 0.039 0.000 2.488 87 A HA 0.486 4.817 4.320 0.017 0.000 0.249 87 A C -0.182 177.484 177.584 0.137 0.000 1.083 87 A CA 0.317 52.424 52.037 0.117 0.000 0.768 87 A CB 0.014 19.047 19.000 0.055 0.000 1.017 87 A HN 0.574 nan 8.150 nan 0.000 0.496 88 L N 3.527 124.873 121.223 0.204 0.000 2.326 88 L HA 0.210 4.561 4.340 0.017 0.000 0.278 88 L C 1.121 178.054 176.870 0.105 0.000 1.092 88 L CA -0.510 54.398 54.840 0.113 0.000 0.810 88 L CB 0.686 42.816 42.059 0.119 0.000 1.153 88 L HN 0.999 nan 8.230 nan 0.000 0.439 89 N N 1.380 120.109 118.700 0.049 0.000 2.327 89 N HA -0.002 4.749 4.740 0.017 0.000 0.257 89 N C 0.555 176.094 175.510 0.049 0.000 1.281 89 N CA -0.752 52.325 53.050 0.045 0.000 0.942 89 N CB 1.063 39.562 38.487 0.020 0.000 1.199 89 N HN 0.679 nan 8.380 nan 0.000 0.532 90 E N 0.144 120.369 120.200 0.042 0.000 2.051 90 E HA -0.245 4.115 4.350 0.017 0.000 0.192 90 E C 1.425 178.034 176.600 0.015 0.000 0.991 90 E CA 1.415 57.838 56.400 0.039 0.000 0.799 90 E CB 0.012 29.732 29.700 0.032 0.000 0.748 90 E HN 0.642 nan 8.360 nan 0.000 0.449 91 E N 0.242 120.443 120.200 0.002 0.000 2.085 91 E HA -0.204 4.157 4.350 0.017 0.000 0.194 91 E C 1.810 178.395 176.600 -0.025 0.000 0.994 91 E CA 1.365 57.757 56.400 -0.013 0.000 0.801 91 E CB -0.025 29.665 29.700 -0.016 0.000 0.743 91 E HN 0.290 nan 8.360 nan 0.000 0.453 92 D N 0.357 120.739 120.400 -0.031 0.000 2.149 92 D HA -0.128 4.522 4.640 0.017 0.000 0.201 92 D C 1.761 178.030 176.300 -0.052 0.000 0.972 92 D CA 0.792 54.755 54.000 -0.061 0.000 0.835 92 D CB -0.123 40.623 40.800 -0.092 0.000 0.966 92 D HN 0.181 nan 8.370 nan 0.000 0.476 93 E N 0.123 120.317 120.200 -0.010 0.000 2.106 93 E HA -0.105 4.255 4.350 0.017 0.000 0.192 93 E C 2.141 178.681 176.600 -0.100 0.000 0.984 93 E CA 0.469 56.871 56.400 0.003 0.000 0.806 93 E CB -0.008 29.784 29.700 0.152 0.000 0.750 93 E HN 0.224 nan 8.360 nan 0.000 0.458 94 I N 0.941 121.464 120.570 -0.078 0.000 2.226 94 I HA -0.298 3.883 4.170 0.017 0.000 0.245 94 I C 2.333 178.377 176.117 -0.121 0.000 1.100 94 I CA 1.227 62.456 61.300 -0.119 0.000 1.374 94 I CB -0.172 37.788 38.000 -0.067 0.000 1.057 94 I HN 0.053 nan 8.210 nan 0.000 0.413 95 K N 0.226 120.597 120.400 -0.049 0.000 2.097 95 K HA -0.211 4.119 4.320 0.017 0.000 0.206 95 K C 2.088 178.730 176.600 0.071 0.000 1.049 95 K CA 1.245 57.552 56.287 0.032 0.000 0.933 95 K CB -0.305 32.252 32.500 0.094 0.000 0.717 95 K HN 0.157 nan 8.250 nan 0.000 0.442 96 L N 2.006 123.242 121.223 0.022 0.000 2.017 96 L HA -0.173 4.177 4.340 0.017 0.000 0.208 96 L C 2.300 179.034 176.870 -0.227 0.000 1.073 96 L CA 1.809 56.668 54.840 0.032 0.000 0.745 96 L CB -0.374 41.658 42.059 -0.045 0.000 0.894 96 L HN 0.021 nan 8.230 nan 0.000 0.432 97 K N -0.790 119.222 120.400 -0.648 0.000 2.032 97 K HA -0.243 4.088 4.320 0.017 0.000 0.209 97 K C 2.191 178.552 176.600 -0.398 0.000 1.048 97 K CA 1.596 57.278 56.287 -1.009 0.000 0.927 97 K CB -0.275 31.524 32.500 -1.169 0.000 0.712 97 K HN 0.366 nan 8.250 nan 0.000 0.441 98 E N -0.017 120.033 120.200 -0.250 0.000 2.077 98 E HA -0.231 4.129 4.350 0.017 0.000 0.193 98 E C 1.844 178.360 176.600 -0.139 0.000 0.989 98 E CA 1.364 57.673 56.400 -0.152 0.000 0.800 98 E CB -0.264 29.380 29.700 -0.094 0.000 0.746 98 E HN 0.474 nan 8.360 nan 0.000 0.452 99 Y N 0.504 120.627 120.300 -0.295 0.000 2.163 99 Y HA -0.208 4.361 4.550 0.031 0.000 0.288 99 Y C 2.409 178.122 175.900 -0.313 0.000 1.136 99 Y CA 1.464 59.315 58.100 -0.415 0.000 1.147 99 Y CB -0.052 37.920 38.460 -0.813 0.000 0.987 99 Y HN -0.142 nan 8.280 nan 0.000 0.509 100 V N 0.529 120.361 119.914 -0.136 0.000 2.332 100 V HA -0.332 3.799 4.120 0.017 0.000 0.248 100 V C 1.935 177.932 176.094 -0.163 0.000 1.055 100 V CA 2.437 64.677 62.300 -0.099 0.000 1.038 100 V CB -0.534 31.366 31.823 0.129 0.000 0.651 100 V HN 0.451 nan 8.190 nan 0.000 0.450 101 E N 0.301 120.415 120.200 -0.144 0.000 2.208 101 E HA -0.137 4.223 4.350 0.017 0.000 0.193 101 E C 2.278 178.758 176.600 -0.201 0.000 0.988 101 E CA 1.205 57.526 56.400 -0.133 0.000 0.828 101 E CB -0.198 29.444 29.700 -0.096 0.000 0.763 101 E HN 0.739 nan 8.360 nan 0.000 0.478 102 S N 0.855 116.384 115.700 -0.284 0.000 2.442 102 S HA -0.079 4.402 4.470 0.017 0.000 0.236 102 S C 1.576 175.913 174.600 -0.439 0.000 1.007 102 S CA 0.748 58.745 58.200 -0.338 0.000 0.965 102 S CB 0.053 63.022 63.200 -0.386 0.000 0.773 102 S HN -0.001 nan 8.310 nan 0.000 0.504 103 K N 0.701 120.788 120.400 -0.521 0.000 2.387 103 K HA 0.312 4.642 4.320 0.017 0.000 0.198 103 K C 1.302 177.673 176.600 -0.382 0.000 1.022 103 K CA 0.534 56.410 56.287 -0.686 0.000 1.128 103 K CB -0.121 31.869 32.500 -0.850 0.000 0.853 103 K HN 0.575 nan 8.250 nan 0.000 0.523 104 G N 1.447 110.121 108.800 -0.210 0.000 2.157 104 G HA2 -0.272 3.698 3.960 0.017 0.000 0.248 104 G HA3 -0.272 3.698 3.960 0.017 0.000 0.248 104 G C 0.146 175.027 174.900 -0.033 0.000 0.979 104 G CA 0.198 45.251 45.100 -0.079 0.000 0.650 104 G HN 0.240 nan 8.290 nan 0.000 0.529 105 M N -0.131 119.438 119.600 -0.052 0.000 2.654 105 M HA 0.627 5.118 4.480 0.017 0.000 0.310 105 M C 0.486 176.785 176.300 -0.001 0.000 1.211 105 M CA -0.840 54.449 55.300 -0.018 0.000 0.947 105 M CB 1.687 34.274 32.600 -0.022 0.000 1.647 105 M HN 0.034 nan 8.290 nan 0.000 0.481 106 I N 1.085 121.662 120.570 0.011 0.000 2.396 106 I HA 0.226 4.406 4.170 0.017 0.000 0.292 106 I C -0.948 175.215 176.117 0.076 0.000 0.999 106 I CA -0.231 61.091 61.300 0.036 0.000 1.310 106 I CB 0.785 38.793 38.000 0.013 0.000 1.404 106 I HN 0.461 nan 8.210 nan 0.000 0.496 107 F N 8.461 128.385 119.950 -0.043 0.000 2.404 107 F HA 0.639 5.174 4.527 0.014 0.000 0.354 107 F C -0.211 175.566 175.800 -0.039 0.000 1.122 107 F CA -0.608 57.372 58.000 -0.032 0.000 1.080 107 F CB 0.574 39.556 39.000 -0.031 0.000 1.131 107 F HN 0.279 nan 8.300 nan 0.000 0.471 108 I N 1.887 122.125 120.570 -0.553 0.000 3.170 108 I HA 0.823 5.003 4.170 0.017 0.000 0.312 108 I C -0.924 174.744 176.117 -0.748 0.000 1.085 108 I CA -0.833 60.163 61.300 -0.506 0.000 0.999 108 I CB 2.031 39.885 38.000 -0.242 0.000 1.233 108 I HN 0.507 nan 8.210 nan 0.000 0.467 109 S N 0.002 115.442 115.700 -0.433 0.000 2.596 109 S HA 0.571 5.052 4.470 0.017 0.000 0.270 109 S C -1.049 173.461 174.600 -0.151 0.000 1.155 109 S CA -0.434 57.602 58.200 -0.274 0.000 0.827 109 S CB 2.197 65.314 63.200 -0.137 0.000 1.130 109 S HN 0.755 nan 8.310 nan 0.000 0.467 110 T N 4.821 119.291 114.554 -0.140 0.000 2.753 110 T HA 0.509 4.869 4.350 0.017 0.000 0.297 110 T C -2.706 171.806 174.700 -0.313 0.000 0.981 110 T CA -1.072 60.883 62.100 -0.242 0.000 0.956 110 T CB 1.256 69.911 68.868 -0.355 0.000 0.936 110 T HN 0.384 nan 8.240 nan 0.000 0.463 111 P HA 0.323 nan 4.420 nan 0.000 0.285 111 P C -0.491 176.580 177.300 -0.383 0.000 1.259 111 P CA -0.547 62.467 63.100 -0.144 0.000 0.794 111 P CB 0.775 32.504 31.700 0.048 0.000 0.940 112 F N 0.676 120.563 119.950 -0.106 0.000 2.653 112 F HA 0.157 4.694 4.527 0.017 0.000 0.304 112 F C 1.185 176.970 175.800 -0.024 0.000 1.092 112 F CA 0.234 58.189 58.000 -0.075 0.000 1.279 112 F CB 0.416 39.349 39.000 -0.111 0.000 1.044 112 F HN 0.304 nan 8.300 nan 0.000 0.564 113 S N -1.573 114.192 115.700 0.108 0.000 2.588 113 S HA 0.335 4.816 4.470 0.017 0.000 0.269 113 S C 0.590 175.229 174.600 0.065 0.000 1.157 113 S CA -1.034 57.217 58.200 0.085 0.000 0.824 113 S CB 1.945 65.205 63.200 0.100 0.000 1.126 113 S HN 0.120 nan 8.310 nan 0.000 0.464 114 R N 0.601 121.135 120.500 0.057 0.000 2.083 114 R HA -0.110 4.240 4.340 0.017 0.000 0.237 114 R C 2.155 178.513 176.300 0.097 0.000 1.137 114 R CA 2.061 58.200 56.100 0.066 0.000 0.951 114 R CB -1.134 29.196 30.300 0.050 0.000 0.851 114 R HN 0.830 nan 8.270 nan 0.000 0.434 115 A N 0.750 123.621 122.820 0.085 0.000 1.940 115 A HA -0.109 4.222 4.320 0.017 0.000 0.219 115 A C 2.396 180.040 177.584 0.101 0.000 1.176 115 A CA 1.764 53.853 52.037 0.086 0.000 0.631 115 A CB -0.759 18.284 19.000 0.073 0.000 0.814 115 A HN 0.607 nan 8.150 nan 0.000 0.446 116 A N -0.309 122.576 122.820 0.109 0.000 1.930 116 A HA 0.218 4.548 4.320 0.017 0.000 0.217 116 A C 2.471 180.157 177.584 0.170 0.000 1.175 116 A CA 1.880 53.991 52.037 0.123 0.000 0.627 116 A CB -0.883 18.181 19.000 0.107 0.000 0.815 116 A HN 1.011 nan 8.150 nan 0.000 0.443 117 A N -0.195 122.744 122.820 0.200 0.000 1.898 117 A HA 0.014 4.344 4.320 0.017 0.000 0.216 117 A C 2.119 179.897 177.584 0.323 0.000 1.181 117 A CA 1.389 53.637 52.037 0.352 0.000 0.620 117 A CB -0.556 18.625 19.000 0.301 0.000 0.819 117 A HN 0.462 nan 8.150 nan 0.000 0.442 118 L N -1.017 120.328 121.223 0.203 0.000 2.141 118 L HA -0.130 4.221 4.340 0.017 0.000 0.209 118 L C 2.751 179.621 176.870 -0.000 0.000 1.094 118 L CA 1.483 56.353 54.840 0.050 0.000 0.763 118 L CB -0.459 41.644 42.059 0.075 0.000 0.908 118 L HN 0.464 nan 8.230 nan 0.000 0.437 119 R N 0.891 121.429 120.500 0.063 0.000 2.066 119 R HA -0.138 4.213 4.340 0.017 0.000 0.232 119 R C 2.315 178.653 176.300 0.064 0.000 1.131 119 R CA 1.328 57.462 56.100 0.058 0.000 0.955 119 R CB -0.227 30.123 30.300 0.084 0.000 0.851 119 R HN 0.307 nan 8.270 nan 0.000 0.432 120 L N 0.693 121.993 121.223 0.129 0.000 2.131 120 L HA -0.184 4.167 4.340 0.017 0.000 0.210 120 L C 2.863 179.790 176.870 0.095 0.000 1.092 120 L CA 1.398 56.330 54.840 0.154 0.000 0.759 120 L CB -0.482 41.732 42.059 0.257 0.000 0.903 120 L HN 0.414 nan 8.230 nan 0.000 0.435 121 Q N 0.216 120.003 119.800 -0.021 0.000 2.079 121 Q HA -0.199 4.151 4.340 0.017 0.000 0.200 121 Q C 2.387 178.299 176.000 -0.146 0.000 0.974 121 Q CA 1.351 57.002 55.803 -0.252 0.000 0.840 121 Q CB 0.111 28.299 28.738 -0.915 0.000 0.898 121 Q HN 0.436 nan 8.270 nan 0.000 0.430 122 R N -0.341 120.098 120.500 -0.102 0.000 2.096 122 R HA -0.108 4.243 4.340 0.017 0.000 0.235 122 R C 2.207 178.486 176.300 -0.036 0.000 1.127 122 R CA 1.610 57.674 56.100 -0.060 0.000 0.968 122 R CB -0.202 30.076 30.300 -0.036 0.000 0.861 122 R HN 0.348 nan 8.270 nan 0.000 0.440 123 M N 0.080 119.669 119.600 -0.019 0.000 2.476 123 M HA -0.064 4.427 4.480 0.017 0.000 0.262 123 M C -0.046 176.246 176.300 -0.013 0.000 1.079 123 M CA 0.690 55.980 55.300 -0.017 0.000 1.104 123 M CB 0.036 32.635 32.600 -0.002 0.000 1.409 123 M HN -0.003 nan 8.290 nan 0.000 0.467 124 D N 1.717 122.113 120.400 -0.007 0.000 2.718 124 D HA -0.141 4.509 4.640 0.017 0.000 0.242 124 D C -0.457 175.850 176.300 0.012 0.000 1.123 124 D CA 0.276 54.279 54.000 0.006 0.000 0.690 124 D CB -0.998 39.801 40.800 -0.002 0.000 1.059 124 D HN 0.565 nan 8.370 nan 0.000 0.429 125 I N -2.642 117.918 120.570 -0.017 0.000 2.696 125 I HA 0.377 4.557 4.170 0.017 0.000 0.284 125 I C -0.948 175.125 176.117 -0.074 0.000 1.129 125 I CA -1.317 59.953 61.300 -0.051 0.000 1.410 125 I CB 0.822 38.742 38.000 -0.134 0.000 1.399 125 I HN -0.177 nan 8.210 nan 0.000 0.579 126 P HA 0.106 nan 4.420 nan 0.000 0.229 126 P C 0.139 177.465 177.300 0.044 0.000 1.160 126 P CA 0.766 63.882 63.100 0.026 0.000 0.777 126 P CB 0.298 32.020 31.700 0.037 0.000 0.814 127 A N -1.267 121.529 122.820 -0.040 0.000 2.612 127 A HA 0.630 4.960 4.320 0.017 0.000 0.293 127 A C -1.931 175.571 177.584 -0.138 0.000 1.075 127 A CA -0.559 51.499 52.037 0.034 0.000 0.680 127 A CB 0.568 19.628 19.000 0.100 0.000 1.279 127 A HN -0.119 nan 8.150 nan 0.000 0.411 128 Y N 0.560 120.880 120.300 0.034 0.000 2.364 128 Y HA 0.613 5.175 4.550 0.020 0.000 0.340 128 Y C 0.295 176.183 175.900 -0.020 0.000 0.975 128 Y CA -0.538 57.569 58.100 0.012 0.000 1.089 128 Y CB 2.156 40.632 38.460 0.026 0.000 1.192 128 Y HN 0.689 nan 8.280 nan 0.000 0.454 129 K N 2.988 123.424 120.400 0.059 0.000 2.172 129 K HA 0.641 4.972 4.320 0.017 0.000 0.276 129 K C -1.564 175.015 176.600 -0.035 0.000 1.013 129 K CA -0.090 56.202 56.287 0.009 0.000 0.913 129 K CB 0.525 33.003 32.500 -0.038 0.000 1.055 129 K HN 0.657 nan 8.250 nan 0.000 0.461 130 I N 3.586 124.129 120.570 -0.045 0.000 2.418 130 I HA 0.358 4.539 4.170 0.017 0.000 0.287 130 I C 0.533 176.595 176.117 -0.093 0.000 1.008 130 I CA -0.592 60.642 61.300 -0.109 0.000 1.104 130 I CB 2.019 39.966 38.000 -0.087 0.000 1.264 130 I HN 0.774 nan 8.210 nan 0.000 0.438 131 G N 2.985 111.688 108.800 -0.161 0.000 2.634 131 G HA2 0.186 4.156 3.960 0.017 0.000 0.255 131 G HA3 0.186 4.156 3.960 0.017 0.000 0.255 131 G C 0.721 175.631 174.900 0.018 0.000 1.205 131 G CA -0.385 44.692 45.100 -0.038 0.000 0.884 131 G HN 0.612 nan 8.290 nan 0.000 0.549 132 S N 0.274 116.027 115.700 0.089 0.000 2.419 132 S HA -0.111 4.370 4.470 0.017 0.000 0.233 132 S C 2.513 177.149 174.600 0.061 0.000 1.016 132 S CA 1.250 59.496 58.200 0.077 0.000 0.974 132 S CB -0.257 63.005 63.200 0.103 0.000 0.786 132 S HN 0.829 nan 8.310 nan 0.000 0.492 133 G N 1.034 109.889 108.800 0.092 0.000 2.422 133 G HA2 -0.134 3.837 3.960 0.017 0.000 0.218 133 G HA3 -0.134 3.837 3.960 0.017 0.000 0.218 133 G C 1.083 175.994 174.900 0.020 0.000 1.140 133 G CA 0.565 45.714 45.100 0.081 0.000 0.775 133 G HN 0.443 nan 8.290 nan 0.000 0.545 134 E N -0.981 119.210 120.200 -0.016 0.000 2.476 134 E HA 0.153 4.513 4.350 0.017 0.000 0.196 134 E C 1.715 178.246 176.600 -0.115 0.000 1.029 134 E CA -0.333 56.019 56.400 -0.080 0.000 0.896 134 E CB -0.217 29.418 29.700 -0.109 0.000 1.012 134 E HN 0.284 nan 8.360 nan 0.000 0.475 135 C N 1.621 120.873 119.300 -0.079 0.000 2.411 135 C HA -0.125 4.345 4.460 0.017 0.000 0.279 135 C C 1.771 176.670 174.990 -0.151 0.000 1.288 135 C CA 1.685 60.661 59.018 -0.071 0.000 1.764 135 C CB -1.086 26.645 27.740 -0.014 0.000 1.974 135 C HN 0.645 nan 8.230 nan 0.000 0.498 136 N N -0.751 117.793 118.700 -0.259 0.000 2.230 136 N HA -0.009 4.741 4.740 0.017 0.000 0.202 136 N C 0.269 175.227 175.510 -0.921 0.000 1.119 136 N CA -0.150 52.533 53.050 -0.611 0.000 0.851 136 N CB -0.595 37.695 38.487 -0.327 0.000 0.990 136 N HN 0.595 nan 8.380 nan 0.000 0.497 137 N N 0.631 119.030 118.700 -0.501 0.000 2.895 137 N HA 0.011 4.762 4.740 0.017 0.000 0.277 137 N C 0.078 175.414 175.510 -0.291 0.000 1.185 137 N CA -0.472 52.370 53.050 -0.346 0.000 1.106 137 N CB 0.157 38.543 38.487 -0.168 0.000 1.422 137 N HN 0.179 nan 8.380 nan 0.000 0.521 138 Y N 1.537 121.807 120.300 -0.049 0.000 2.165 138 Y HA -0.072 4.489 4.550 0.017 0.000 0.286 138 Y C -0.694 175.159 175.900 -0.078 0.000 1.155 138 Y CA 0.612 58.671 58.100 -0.067 0.000 1.164 138 Y CB -1.646 36.782 38.460 -0.055 0.000 0.978 138 Y HN 0.518 nan 8.280 nan 0.000 0.513 139 P HA -0.192 nan 4.420 nan 0.000 0.215 139 P C 1.901 179.172 177.300 -0.049 0.000 1.157 139 P CA 1.267 64.369 63.100 0.003 0.000 0.874 139 P CB -0.054 31.647 31.700 0.002 0.000 0.790 140 L N -0.827 120.355 121.223 -0.068 0.000 2.046 140 L HA -0.120 4.230 4.340 0.017 0.000 0.208 140 L C 2.207 178.979 176.870 -0.163 0.000 1.077 140 L CA 1.703 56.479 54.840 -0.107 0.000 0.747 140 L CB -1.187 40.815 42.059 -0.094 0.000 0.896 140 L HN -0.129 nan 8.230 nan 0.000 0.432 141 I N -0.688 119.804 120.570 -0.130 0.000 2.226 141 I HA -0.338 3.842 4.170 0.017 0.000 0.245 141 I C 2.471 178.471 176.117 -0.195 0.000 1.100 141 I CA 1.365 62.575 61.300 -0.150 0.000 1.374 141 I CB -0.429 37.530 38.000 -0.067 0.000 1.057 141 I HN 0.236 nan 8.210 nan 0.000 0.413 142 K N 0.328 120.644 120.400 -0.140 0.000 2.044 142 K HA -0.244 4.086 4.320 0.017 0.000 0.210 142 K C 2.124 178.572 176.600 -0.254 0.000 1.049 142 K CA 1.597 57.789 56.287 -0.158 0.000 0.927 142 K CB -0.380 32.064 32.500 -0.094 0.000 0.713 142 K HN 0.154 nan 8.250 nan 0.000 0.443 143 L N 0.922 121.974 121.223 -0.284 0.000 1.994 143 L HA -0.170 4.181 4.340 0.017 0.000 0.208 143 L C 2.073 178.365 176.870 -0.963 0.000 1.071 143 L CA 1.511 56.098 54.840 -0.422 0.000 0.745 143 L CB -0.469 41.430 42.059 -0.267 0.000 0.892 143 L HN -0.095 nan 8.230 nan 0.000 0.431 144 V N 0.426 119.786 119.914 -0.922 0.000 2.287 144 V HA -0.333 3.798 4.120 0.017 0.000 0.248 144 V C 2.841 178.362 176.094 -0.955 0.000 1.053 144 V CA 1.792 63.341 62.300 -1.252 0.000 1.027 144 V CB -1.535 29.880 31.823 -0.680 0.000 0.646 144 V HN 0.641 nan 8.190 nan 0.000 0.447 145 A N 0.749 123.245 122.820 -0.539 0.000 1.978 145 A HA -0.213 4.117 4.320 0.017 0.000 0.220 145 A C 2.466 179.883 177.584 -0.278 0.000 1.170 145 A CA 2.144 53.982 52.037 -0.331 0.000 0.636 145 A CB -0.747 18.113 19.000 -0.233 0.000 0.810 145 A HN 0.729 nan 8.150 nan 0.000 0.448 146 S N -0.923 114.571 115.700 -0.343 0.000 2.507 146 S HA -0.037 4.443 4.470 0.017 0.000 0.235 146 S C 1.560 176.179 174.600 0.031 0.000 0.988 146 S CA 0.816 58.922 58.200 -0.157 0.000 0.944 146 S CB -0.952 62.169 63.200 -0.132 0.000 0.762 146 S HN 0.580 nan 8.310 nan 0.000 0.526 147 F N 1.812 121.679 119.950 -0.138 0.000 2.407 147 F HA 0.211 4.748 4.527 0.017 0.000 0.299 147 F C 2.192 177.973 175.800 -0.033 0.000 1.097 147 F CA 0.008 57.946 58.000 -0.103 0.000 1.422 147 F CB -0.384 38.489 39.000 -0.211 0.000 1.067 147 F HN 0.494 nan 8.300 nan 0.000 0.539 148 G N 0.820 109.691 108.800 0.118 0.000 2.136 148 G HA2 -0.230 3.740 3.960 0.017 0.000 0.242 148 G HA3 -0.230 3.740 3.960 0.017 0.000 0.242 148 G C -0.017 174.939 174.900 0.093 0.000 0.989 148 G CA -0.296 44.852 45.100 0.079 0.000 0.682 148 G HN 0.137 nan 8.290 nan 0.000 0.522 149 K N 0.166 120.648 120.400 0.136 0.000 2.221 149 K HA 0.569 4.900 4.320 0.017 0.000 0.243 149 K C -2.518 174.131 176.600 0.081 0.000 0.968 149 K CA -2.163 54.224 56.287 0.168 0.000 0.846 149 K CB 1.531 34.250 32.500 0.366 0.000 1.141 149 K HN -0.029 nan 8.250 nan 0.000 0.434 150 P HA 0.164 nan 4.420 nan 0.000 0.268 150 P C -0.401 176.863 177.300 -0.059 0.000 1.208 150 P CA 0.154 63.137 63.100 -0.194 0.000 0.777 150 P CB 0.448 31.916 31.700 -0.387 0.000 0.875 151 I N 2.428 122.925 120.570 -0.122 0.000 2.509 151 I HA 0.380 4.560 4.170 0.017 0.000 0.293 151 I C -0.158 175.983 176.117 0.041 0.000 1.020 151 I CA -0.684 60.621 61.300 0.007 0.000 1.088 151 I CB 1.572 39.560 38.000 -0.021 0.000 1.267 151 I HN 0.112 nan 8.210 nan 0.000 0.430 152 I N 6.909 127.537 120.570 0.096 0.000 2.382 152 I HA 0.289 4.469 4.170 0.017 0.000 0.285 152 I C -0.928 175.241 176.117 0.087 0.000 1.007 152 I CA -0.561 60.817 61.300 0.130 0.000 1.142 152 I CB 1.623 39.708 38.000 0.142 0.000 1.289 152 I HN 0.286 nan 8.210 nan 0.000 0.453 153 L N 6.405 127.686 121.223 0.097 0.000 2.298 153 L HA 0.511 4.862 4.340 0.017 0.000 0.284 153 L C -0.006 176.904 176.870 0.066 0.000 1.013 153 L CA 0.300 55.174 54.840 0.057 0.000 0.824 153 L CB 1.497 43.577 42.059 0.035 0.000 1.221 153 L HN 0.442 nan 8.230 nan 0.000 0.418 154 S N 1.966 117.698 115.700 0.054 0.000 2.576 154 S HA 0.354 4.834 4.470 0.017 0.000 0.276 154 S C 0.859 175.500 174.600 0.069 0.000 1.339 154 S CA 0.236 58.479 58.200 0.071 0.000 1.039 154 S CB 0.896 64.146 63.200 0.083 0.000 0.902 154 S HN 0.798 nan 8.310 nan 0.000 0.516 155 T N -1.098 113.510 114.554 0.091 0.000 3.170 155 T HA 0.346 4.707 4.350 0.017 0.000 0.288 155 T C 0.709 175.474 174.700 0.108 0.000 0.992 155 T CA -0.238 61.924 62.100 0.102 0.000 0.909 155 T CB -0.075 68.879 68.868 0.143 0.000 1.133 155 T HN 0.589 nan 8.240 nan 0.000 0.530 156 G N 1.447 110.296 108.800 0.081 0.000 2.614 156 G HA2 0.415 4.386 3.960 0.017 0.000 0.239 156 G HA3 0.415 4.386 3.960 0.017 0.000 0.239 156 G C 0.692 175.633 174.900 0.068 0.000 1.240 156 G CA -0.349 44.789 45.100 0.063 0.000 0.842 156 G HN 0.539 nan 8.290 nan 0.000 0.584 157 M N -0.817 118.821 119.600 0.063 0.000 2.907 157 M HA -0.181 4.310 4.480 0.017 0.000 0.186 157 M C -0.072 176.265 176.300 0.063 0.000 0.631 157 M CA 0.976 56.311 55.300 0.058 0.000 0.700 157 M CB -1.709 30.922 32.600 0.052 0.000 2.523 157 M HN 0.575 nan 8.290 nan 0.000 0.323 158 N N 0.732 119.480 118.700 0.079 0.000 2.225 158 N HA 0.496 5.247 4.740 0.017 0.000 0.298 158 N C -0.367 175.209 175.510 0.109 0.000 1.076 158 N CA -0.094 53.008 53.050 0.087 0.000 0.792 158 N CB 2.005 40.541 38.487 0.082 0.000 1.498 158 N HN 0.246 nan 8.380 nan 0.000 0.474 159 S N 1.250 117.014 115.700 0.107 0.000 2.614 159 S HA 0.260 4.741 4.470 0.017 0.000 0.265 159 S C 1.753 176.443 174.600 0.149 0.000 1.303 159 S CA -0.645 57.622 58.200 0.112 0.000 1.000 159 S CB 0.799 64.053 63.200 0.090 0.000 0.935 159 S HN 0.385 nan 8.310 nan 0.000 0.551 160 I N 1.277 121.939 120.570 0.153 0.000 2.151 160 I HA -0.200 3.981 4.170 0.017 0.000 0.243 160 I C 2.688 178.940 176.117 0.224 0.000 1.080 160 I CA 2.027 63.458 61.300 0.218 0.000 1.339 160 I CB -1.672 36.389 38.000 0.102 0.000 1.039 160 I HN 1.000 nan 8.210 nan 0.000 0.409 161 E N 0.967 121.246 120.200 0.132 0.000 2.070 161 E HA -0.291 4.069 4.350 0.017 0.000 0.197 161 E C 2.327 179.006 176.600 0.132 0.000 1.004 161 E CA 2.445 58.911 56.400 0.110 0.000 0.805 161 E CB -0.011 29.732 29.700 0.072 0.000 0.744 161 E HN 0.488 nan 8.360 nan 0.000 0.451 162 S N -0.245 115.541 115.700 0.144 0.000 2.414 162 S HA -0.052 4.428 4.470 0.017 0.000 0.227 162 S C 2.036 176.752 174.600 0.194 0.000 1.022 162 S CA 0.697 59.001 58.200 0.174 0.000 0.958 162 S CB -0.378 62.923 63.200 0.169 0.000 0.797 162 S HN 0.375 nan 8.310 nan 0.000 0.493 163 I N 1.437 122.111 120.570 0.175 0.000 2.286 163 I HA -0.124 4.056 4.170 0.017 0.000 0.248 163 I C 2.724 178.867 176.117 0.042 0.000 1.115 163 I CA 1.239 62.602 61.300 0.104 0.000 1.392 163 I CB -0.309 37.758 38.000 0.113 0.000 1.065 163 I HN 0.314 nan 8.210 nan 0.000 0.418 164 K N 1.389 121.925 120.400 0.227 0.000 2.074 164 K HA -0.241 4.089 4.320 0.017 0.000 0.209 164 K C 2.080 178.692 176.600 0.021 0.000 1.048 164 K CA 1.676 58.107 56.287 0.240 0.000 0.926 164 K CB 0.023 32.665 32.500 0.237 0.000 0.713 164 K HN 0.253 nan 8.250 nan 0.000 0.444 165 K N -0.239 120.131 120.400 -0.050 0.000 2.097 165 K HA -0.079 4.251 4.320 0.017 0.000 0.206 165 K C 2.201 178.666 176.600 -0.225 0.000 1.049 165 K CA 1.545 57.685 56.287 -0.244 0.000 0.933 165 K CB -0.028 32.124 32.500 -0.579 0.000 0.717 165 K HN 0.057 nan 8.250 nan 0.000 0.442 166 S N 0.925 116.598 115.700 -0.045 0.000 2.356 166 S HA -0.105 4.376 4.470 0.017 0.000 0.223 166 S C 2.185 176.658 174.600 -0.212 0.000 1.032 166 S CA 1.140 59.327 58.200 -0.021 0.000 1.005 166 S CB -0.244 62.975 63.200 0.032 0.000 0.867 166 S HN 0.032 nan 8.310 nan 0.000 0.449 167 V N 2.147 121.871 119.914 -0.316 0.000 2.343 167 V HA -0.207 3.924 4.120 0.017 0.000 0.247 167 V C 2.335 178.234 176.094 -0.326 0.000 1.051 167 V CA 1.709 63.707 62.300 -0.504 0.000 1.036 167 V CB -0.807 30.660 31.823 -0.592 0.000 0.654 167 V HN 0.486 nan 8.190 nan 0.000 0.451 168 E N 0.020 120.110 120.200 -0.184 0.000 2.086 168 E HA -0.271 4.089 4.350 0.017 0.000 0.200 168 E C 2.127 178.638 176.600 -0.148 0.000 1.012 168 E CA 1.959 58.280 56.400 -0.132 0.000 0.812 168 E CB -0.314 29.319 29.700 -0.113 0.000 0.743 168 E HN 0.564 nan 8.360 nan 0.000 0.453 169 I N 0.701 121.171 120.570 -0.166 0.000 2.226 169 I HA -0.277 3.903 4.170 0.017 0.000 0.245 169 I C 2.342 178.360 176.117 -0.164 0.000 1.100 169 I CA 1.024 62.236 61.300 -0.146 0.000 1.374 169 I CB -0.184 37.742 38.000 -0.124 0.000 1.057 169 I HN 0.106 nan 8.210 nan 0.000 0.413 170 I N 0.226 120.660 120.570 -0.226 0.000 2.142 170 I HA -0.299 3.882 4.170 0.017 0.000 0.240 170 I C 2.734 178.735 176.117 -0.194 0.000 1.078 170 I CA 1.460 62.607 61.300 -0.255 0.000 1.343 170 I CB -0.414 37.326 38.000 -0.433 0.000 1.046 170 I HN 0.128 nan 8.210 nan 0.000 0.405 171 R N 0.259 120.639 120.500 -0.200 0.000 2.105 171 R HA -0.232 4.118 4.340 0.017 0.000 0.239 171 R C 2.235 178.496 176.300 -0.064 0.000 1.135 171 R CA 1.619 57.662 56.100 -0.095 0.000 0.967 171 R CB -0.326 29.935 30.300 -0.064 0.000 0.861 171 R HN 0.290 nan 8.270 nan 0.000 0.442 172 E N 0.828 120.979 120.200 -0.080 0.000 2.106 172 E HA -0.108 4.253 4.350 0.017 0.000 0.192 172 E C 1.683 178.249 176.600 -0.057 0.000 0.984 172 E CA 1.484 57.848 56.400 -0.061 0.000 0.806 172 E CB -0.089 29.570 29.700 -0.069 0.000 0.750 172 E HN 0.323 nan 8.360 nan 0.000 0.458 173 A N -0.285 122.490 122.820 -0.075 0.000 2.066 173 A HA 0.199 4.529 4.320 0.017 0.000 0.218 173 A C 1.775 179.332 177.584 -0.045 0.000 1.157 173 A CA 1.109 53.106 52.037 -0.067 0.000 0.670 173 A CB -0.809 18.134 19.000 -0.096 0.000 0.804 173 A HN 0.555 nan 8.150 nan 0.000 0.453 174 G N -0.864 107.912 108.800 -0.042 0.000 2.212 174 G HA2 -0.035 3.936 3.960 0.017 0.000 0.255 174 G HA3 -0.035 3.936 3.960 0.017 0.000 0.255 174 G C 0.165 175.057 174.900 -0.013 0.000 1.062 174 G CA 0.508 45.598 45.100 -0.017 0.000 0.815 174 G HN 1.777 nan 8.290 nan 0.000 0.497 175 V N -2.433 117.463 119.914 -0.031 0.000 2.630 175 V HA 0.958 5.088 4.120 0.017 0.000 0.305 175 V C -1.537 174.535 176.094 -0.037 0.000 1.046 175 V CA -2.383 59.892 62.300 -0.042 0.000 0.934 175 V CB 1.942 33.728 31.823 -0.062 0.000 1.003 175 V HN 0.182 nan 8.190 nan 0.000 0.451 176 P HA 0.417 nan 4.420 nan 0.000 0.274 176 P C -1.572 175.531 177.300 -0.328 0.000 1.237 176 P CA 0.141 63.138 63.100 -0.172 0.000 0.793 176 P CB 0.644 32.190 31.700 -0.255 0.000 0.977 177 Y N -1.243 118.835 120.300 -0.370 0.000 2.597 177 Y HA 0.785 5.345 4.550 0.018 0.000 0.340 177 Y C -1.615 174.300 175.900 0.026 0.000 1.097 177 Y CA -1.803 56.133 58.100 -0.273 0.000 1.037 177 Y CB 0.722 39.088 38.460 -0.158 0.000 1.305 177 Y HN 0.594 nan 8.280 nan 0.000 0.463 178 A N 3.017 125.897 122.820 0.101 0.000 2.330 178 A HA 0.858 5.189 4.320 0.017 0.000 0.329 178 A C -1.643 176.030 177.584 0.147 0.000 1.135 178 A CA -1.044 51.067 52.037 0.123 0.000 0.817 178 A CB 1.184 20.346 19.000 0.271 0.000 1.269 178 A HN 0.810 nan 8.150 nan 0.000 0.469 179 L N 1.824 123.110 121.223 0.105 0.000 2.349 179 L HA 0.447 4.797 4.340 0.017 0.000 0.278 179 L C -1.056 175.891 176.870 0.129 0.000 0.996 179 L CA -0.274 54.647 54.840 0.134 0.000 0.825 179 L CB 1.489 43.632 42.059 0.140 0.000 1.243 179 L HN 0.554 nan 8.230 nan 0.000 0.412 180 L N 3.235 124.534 121.223 0.125 0.000 2.287 180 L HA 0.414 4.765 4.340 0.017 0.000 0.287 180 L C 0.306 177.272 176.870 0.160 0.000 1.022 180 L CA -0.571 54.343 54.840 0.124 0.000 0.814 180 L CB 1.233 43.344 42.059 0.088 0.000 1.217 180 L HN 0.607 nan 8.230 nan 0.000 0.420 181 H N 3.050 122.165 119.070 0.075 0.000 2.771 181 H HA 0.223 4.790 4.556 0.017 0.000 0.364 181 H C -1.029 174.340 175.328 0.067 0.000 1.133 181 H CA 0.008 56.102 56.048 0.076 0.000 1.423 181 H CB 1.512 31.317 29.762 0.073 0.000 1.425 181 H HN 0.665 nan 8.280 nan 0.000 0.606 182 C N 3.437 122.454 119.300 -0.472 0.000 3.181 182 C HA 0.296 4.766 4.460 0.017 0.000 0.362 182 C C -1.091 173.741 174.990 -0.264 0.000 1.125 182 C CA -0.363 58.497 59.018 -0.263 0.000 1.265 182 C CB 1.180 28.912 27.740 -0.014 0.000 1.632 182 C HN 0.930 nan 8.230 nan 0.000 0.525 183 T N 4.385 118.850 114.554 -0.148 0.000 2.840 183 T HA 0.344 4.705 4.350 0.017 0.000 0.287 183 T C -0.391 174.261 174.700 -0.080 0.000 0.991 183 T CA -0.290 61.758 62.100 -0.086 0.000 0.964 183 T CB 0.791 69.611 68.868 -0.080 0.000 0.954 183 T HN 0.652 nan 8.240 nan 0.000 0.438 184 N N 3.001 121.629 118.700 -0.120 0.000 3.322 184 N HA 0.387 5.138 4.740 0.017 0.000 0.290 184 N C -0.797 174.477 175.510 -0.392 0.000 1.297 184 N CA -0.111 52.753 53.050 -0.310 0.000 1.167 184 N CB -0.052 38.411 38.487 -0.041 0.000 1.434 184 N HN 0.556 nan 8.380 nan 0.000 0.526 185 I N 0.816 121.073 120.570 -0.521 0.000 2.465 185 I HA 0.314 4.494 4.170 0.017 0.000 0.291 185 I C -1.015 174.806 176.117 -0.494 0.000 1.014 185 I CA -1.019 60.086 61.300 -0.325 0.000 1.093 185 I CB 1.261 39.184 38.000 -0.127 0.000 1.267 185 I HN 0.109 nan 8.210 nan 0.000 0.431 186 Y N 6.181 126.432 120.300 -0.082 0.000 2.464 186 Y HA 0.453 5.013 4.550 0.017 0.000 0.326 186 Y C -2.138 173.724 175.900 -0.064 0.000 0.969 186 Y CA -2.430 55.616 58.100 -0.090 0.000 1.270 186 Y CB 0.476 38.846 38.460 -0.150 0.000 1.103 186 Y HN 0.374 nan 8.280 nan 0.000 0.491 187 P HA 0.319 nan 4.420 nan 0.000 0.281 187 P C -0.584 176.681 177.300 -0.058 0.000 1.264 187 P CA -0.612 62.486 63.100 -0.004 0.000 0.824 187 P CB 1.359 33.052 31.700 -0.012 0.000 1.092 188 T N 2.375 116.889 114.554 -0.066 0.000 2.771 188 T HA 0.360 4.720 4.350 0.017 0.000 0.291 188 T C -2.247 172.401 174.700 -0.086 0.000 0.954 188 T CA -0.985 61.073 62.100 -0.069 0.000 1.045 188 T CB 0.173 69.015 68.868 -0.043 0.000 0.917 188 T HN 0.322 nan 8.240 nan 0.000 0.484 189 P HA 0.124 nan 4.420 nan 0.000 0.271 189 P C 0.312 177.594 177.300 -0.031 0.000 1.218 189 P CA -0.375 62.655 63.100 -0.117 0.000 0.780 189 P CB 0.432 32.102 31.700 -0.050 0.000 0.901 190 Y N 1.493 121.817 120.300 0.040 0.000 2.114 190 Y HA -0.266 4.294 4.550 0.017 0.000 0.282 190 Y C 2.258 178.181 175.900 0.038 0.000 1.165 190 Y CA 1.945 60.072 58.100 0.046 0.000 1.148 190 Y CB -1.436 37.052 38.460 0.047 0.000 0.972 190 Y HN 0.511 nan 8.280 nan 0.000 0.504 191 E N -0.631 119.684 120.200 0.192 0.000 2.333 191 E HA -0.185 4.176 4.350 0.017 0.000 0.198 191 E C 0.541 177.195 176.600 0.090 0.000 1.007 191 E CA 1.510 57.981 56.400 0.119 0.000 0.845 191 E CB -0.281 29.471 29.700 0.087 0.000 0.766 191 E HN 0.417 nan 8.360 nan 0.000 0.507 192 D N 0.575 121.023 120.400 0.080 0.000 2.349 192 D HA 0.047 4.697 4.640 0.017 0.000 0.214 192 D C 1.707 178.053 176.300 0.077 0.000 1.063 192 D CA 0.059 54.097 54.000 0.063 0.000 0.847 192 D CB 0.794 41.613 40.800 0.031 0.000 0.933 192 D HN 0.095 nan 8.370 nan 0.000 0.513 193 V N 0.719 120.696 119.914 0.105 0.000 2.358 193 V HA -0.161 3.970 4.120 0.017 0.000 0.246 193 V C 0.652 176.871 176.094 0.208 0.000 1.047 193 V CA 0.711 63.082 62.300 0.118 0.000 1.035 193 V CB -0.600 31.308 31.823 0.141 0.000 0.658 193 V HN 0.292 nan 8.190 nan 0.000 0.452 194 R N -0.801 119.807 120.500 0.181 0.000 3.059 194 R HA -0.208 4.142 4.340 0.017 0.000 0.251 194 R C 0.787 177.201 176.300 0.190 0.000 0.886 194 R CA 0.107 56.313 56.100 0.176 0.000 0.634 194 R CB -1.921 28.485 30.300 0.177 0.000 1.282 194 R HN 0.398 nan 8.270 nan 0.000 0.487 195 L N -0.615 120.690 121.223 0.136 0.000 2.187 195 L HA -0.167 4.184 4.340 0.017 0.000 0.213 195 L C 2.592 179.461 176.870 -0.001 0.000 1.100 195 L CA 1.746 56.650 54.840 0.107 0.000 0.765 195 L CB -0.279 41.830 42.059 0.084 0.000 0.904 195 L HN 0.755 nan 8.230 nan 0.000 0.437 196 G N -0.438 108.350 108.800 -0.019 0.000 2.498 196 G HA2 -0.170 3.801 3.960 0.017 0.000 0.219 196 G HA3 -0.170 3.801 3.960 0.017 0.000 0.219 196 G C 1.546 176.369 174.900 -0.129 0.000 1.119 196 G CA 0.616 45.685 45.100 -0.053 0.000 0.766 196 G HN 0.502 nan 8.290 nan 0.000 0.552 197 G N 0.805 109.437 108.800 -0.279 0.000 2.448 197 G HA2 -0.196 3.774 3.960 0.017 0.000 0.219 197 G HA3 -0.196 3.774 3.960 0.017 0.000 0.219 197 G C 1.787 176.431 174.900 -0.428 0.000 1.127 197 G CA 0.865 45.656 45.100 -0.514 0.000 0.766 197 G HN 0.464 nan 8.290 nan 0.000 0.552 198 M N 0.630 120.044 119.600 -0.309 0.000 2.117 198 M HA -0.051 4.440 4.480 0.017 0.000 0.262 198 M C 2.403 178.682 176.300 -0.035 0.000 1.065 198 M CA 1.047 56.295 55.300 -0.086 0.000 1.114 198 M CB -0.351 32.253 32.600 0.007 0.000 1.361 198 M HN 0.120 nan 8.290 nan 0.000 0.408 199 N N 0.709 119.381 118.700 -0.047 0.000 2.084 199 N HA -0.153 4.597 4.740 0.017 0.000 0.190 199 N C 1.214 176.704 175.510 -0.033 0.000 1.030 199 N CA 1.474 54.505 53.050 -0.032 0.000 0.849 199 N CB -0.598 37.869 38.487 -0.034 0.000 1.012 199 N HN 0.315 nan 8.380 nan 0.000 0.423 200 D N 1.184 121.555 120.400 -0.049 0.000 2.116 200 D HA -0.126 4.525 4.640 0.017 0.000 0.193 200 D C 2.223 178.516 176.300 -0.011 0.000 0.998 200 D CA 0.663 54.638 54.000 -0.041 0.000 0.836 200 D CB -0.433 40.340 40.800 -0.045 0.000 0.951 200 D HN 0.239 nan 8.370 nan 0.000 0.449 201 L N 0.767 122.018 121.223 0.047 0.000 2.027 201 L HA -0.161 4.189 4.340 0.017 0.000 0.206 201 L C 2.623 179.608 176.870 0.192 0.000 1.074 201 L CA 1.442 56.399 54.840 0.195 0.000 0.745 201 L CB -0.565 41.627 42.059 0.222 0.000 0.898 201 L HN 0.086 nan 8.230 nan 0.000 0.433 202 S N -0.675 115.084 115.700 0.098 0.000 2.382 202 S HA -0.206 4.274 4.470 0.017 0.000 0.228 202 S C 1.743 176.352 174.600 0.015 0.000 1.027 202 S CA 1.177 59.418 58.200 0.069 0.000 0.991 202 S CB -0.394 62.821 63.200 0.024 0.000 0.823 202 S HN 0.441 nan 8.310 nan 0.000 0.469 203 E N 1.598 121.780 120.200 -0.030 0.000 2.077 203 E HA -0.010 4.350 4.350 0.017 0.000 0.193 203 E C 2.365 178.880 176.600 -0.142 0.000 0.989 203 E CA 1.075 57.432 56.400 -0.071 0.000 0.800 203 E CB -0.354 29.303 29.700 -0.071 0.000 0.746 203 E HN 0.736 nan 8.360 nan 0.000 0.452 204 A N 0.379 123.047 122.820 -0.254 0.000 1.970 204 A HA -0.014 4.317 4.320 0.017 0.000 0.216 204 A C 0.628 177.757 177.584 -0.759 0.000 1.170 204 A CA 0.668 52.344 52.037 -0.601 0.000 0.645 204 A CB 0.042 18.487 19.000 -0.925 0.000 0.816 204 A HN 0.167 nan 8.150 nan 0.000 0.447 205 F N -1.190 118.796 119.950 0.059 0.000 2.564 205 F HA 0.362 4.900 4.527 0.018 0.000 0.361 205 F C -2.162 173.674 175.800 0.061 0.000 1.161 205 F CA -1.882 56.177 58.000 0.098 0.000 1.198 205 F CB 1.445 40.556 39.000 0.186 0.000 1.424 205 F HN -0.002 nan 8.300 nan 0.000 0.517 206 P HA -0.140 nan 4.420 nan 0.000 0.225 206 P C 0.930 178.274 177.300 0.072 0.000 1.148 206 P CA 1.177 64.320 63.100 0.071 0.000 0.779 206 P CB 0.151 31.872 31.700 0.035 0.000 0.780 207 D N -1.283 119.187 120.400 0.115 0.000 2.339 207 D HA 0.099 4.750 4.640 0.017 0.000 0.217 207 D C 0.483 176.738 176.300 -0.074 0.000 1.050 207 D CA -0.177 53.865 54.000 0.070 0.000 0.856 207 D CB -0.426 40.456 40.800 0.137 0.000 0.922 207 D HN -0.013 nan 8.370 nan 0.000 0.518 208 A N 0.541 123.282 122.820 -0.132 0.000 2.310 208 A HA 0.491 4.821 4.320 0.017 0.000 0.299 208 A C -0.145 177.346 177.584 -0.154 0.000 1.147 208 A CA -0.629 51.154 52.037 -0.423 0.000 0.818 208 A CB 0.365 19.183 19.000 -0.304 0.000 1.096 208 A HN 0.089 nan 8.150 nan 0.000 0.495 209 I N 2.771 123.270 120.570 -0.118 0.000 2.556 209 I HA 0.117 4.298 4.170 0.017 0.000 0.284 209 I C 0.083 176.217 176.117 0.028 0.000 1.114 209 I CA 0.384 61.696 61.300 0.020 0.000 1.418 209 I CB 0.447 38.512 38.000 0.107 0.000 1.394 209 I HN 0.344 nan 8.210 nan 0.000 0.552 210 I N 5.057 125.661 120.570 0.057 0.000 2.493 210 I HA 0.740 4.921 4.170 0.017 0.000 0.298 210 I C 0.560 176.728 176.117 0.084 0.000 0.998 210 I CA -0.210 61.138 61.300 0.078 0.000 1.137 210 I CB 1.055 39.104 38.000 0.082 0.000 1.310 210 I HN 0.680 nan 8.210 nan 0.000 0.445 211 G N 4.451 113.309 108.800 0.096 0.000 2.782 211 G HA2 0.652 4.623 3.960 0.017 0.000 0.304 211 G HA3 0.652 4.623 3.960 0.017 0.000 0.304 211 G C -2.213 172.751 174.900 0.107 0.000 1.315 211 G CA -0.458 44.694 45.100 0.087 0.000 0.791 211 G HN 0.394 nan 8.290 nan 0.000 0.519 212 L N 0.340 121.612 121.223 0.081 0.000 2.410 212 L HA 0.782 5.132 4.340 0.017 0.000 0.270 212 L C -0.144 176.737 176.870 0.017 0.000 0.983 212 L CA -0.527 54.355 54.840 0.070 0.000 0.822 212 L CB 2.222 44.325 42.059 0.073 0.000 1.285 212 L HN 0.525 nan 8.230 nan 0.000 0.409 213 S N 2.919 118.609 115.700 -0.017 0.000 2.457 213 S HA 0.550 5.031 4.470 0.017 0.000 0.289 213 S C -0.972 173.495 174.600 -0.221 0.000 1.163 213 S CA -0.415 57.733 58.200 -0.087 0.000 1.078 213 S CB 0.590 63.771 63.200 -0.031 0.000 0.987 213 S HN 0.752 nan 8.310 nan 0.000 0.482 214 D N 1.529 121.741 120.400 -0.313 0.000 2.481 214 D HA 0.470 5.120 4.640 0.017 0.000 0.244 214 D C -0.518 175.473 176.300 -0.516 0.000 1.057 214 D CA -0.456 53.357 54.000 -0.311 0.000 0.848 214 D CB 1.020 41.766 40.800 -0.090 0.000 1.388 214 D HN 0.723 nan 8.370 nan 0.000 0.475 215 H N 0.108 119.180 119.070 0.002 0.000 2.885 215 H HA 0.226 4.792 4.556 0.018 0.000 0.254 215 H C 0.205 175.508 175.328 -0.042 0.000 1.185 215 H CA -0.262 55.768 56.048 -0.030 0.000 1.029 215 H CB 0.614 30.244 29.762 -0.221 0.000 1.743 215 H HN 0.365 nan 8.280 nan 0.000 0.632 216 T N -1.660 112.923 114.554 0.049 0.000 2.732 216 T HA 0.135 4.495 4.350 0.017 0.000 0.287 216 T C 1.295 176.013 174.700 0.031 0.000 0.993 216 T CA -0.637 61.479 62.100 0.028 0.000 0.966 216 T CB 0.818 69.741 68.868 0.091 0.000 1.047 216 T HN 0.239 nan 8.240 nan 0.000 0.527 217 L N 0.848 122.070 121.223 -0.003 0.000 2.599 217 L HA 0.271 4.622 4.340 0.017 0.000 0.230 217 L C 0.243 177.130 176.870 0.028 0.000 1.141 217 L CA 0.094 54.938 54.840 0.007 0.000 0.877 217 L CB -0.966 41.078 42.059 -0.026 0.000 1.009 217 L HN 0.834 nan 8.230 nan 0.000 0.447 218 D N -4.228 116.202 120.400 0.050 0.000 2.946 218 D HA 0.043 4.694 4.640 0.017 0.000 0.337 218 D C -0.116 176.157 176.300 -0.046 0.000 1.332 218 D CA -0.748 53.232 54.000 -0.032 0.000 0.935 218 D CB 0.240 40.963 40.800 -0.128 0.000 1.440 218 D HN -0.217 nan 8.370 nan 0.000 0.540 219 N N -1.702 116.887 118.700 -0.186 0.000 2.412 219 N HA 0.047 4.797 4.740 0.017 0.000 0.184 219 N C 0.474 175.953 175.510 -0.052 0.000 1.101 219 N CA -0.004 52.976 53.050 -0.117 0.000 0.881 219 N CB 0.073 38.477 38.487 -0.139 0.000 0.969 219 N HN 0.224 nan 8.380 nan 0.000 0.459 220 Y N 1.471 121.802 120.300 0.052 0.000 2.097 220 Y HA -0.173 4.388 4.550 0.018 0.000 0.282 220 Y C 2.504 178.409 175.900 0.009 0.000 1.152 220 Y CA 0.957 59.057 58.100 -0.000 0.000 1.136 220 Y CB -0.872 37.538 38.460 -0.084 0.000 0.975 220 Y HN 0.067 nan 8.280 nan 0.000 0.498 221 A N -0.962 121.985 122.820 0.211 0.000 1.908 221 A HA -0.215 4.115 4.320 0.017 0.000 0.218 221 A C 2.445 180.090 177.584 0.101 0.000 1.181 221 A CA 1.822 53.948 52.037 0.147 0.000 0.627 221 A CB -1.478 17.618 19.000 0.160 0.000 0.818 221 A HN 0.588 nan 8.150 nan 0.000 0.445 222 C N -0.867 118.481 119.300 0.080 0.000 2.425 222 C HA -0.041 4.430 4.460 0.017 0.000 0.277 222 C C 2.658 177.675 174.990 0.044 0.000 1.280 222 C CA 1.043 60.091 59.018 0.051 0.000 1.744 222 C CB -1.470 26.288 27.740 0.030 0.000 1.989 222 C HN 0.628 nan 8.230 nan 0.000 0.491 223 L N 0.432 121.687 121.223 0.054 0.000 2.093 223 L HA -0.009 4.341 4.340 0.017 0.000 0.208 223 L C 2.804 179.703 176.870 0.048 0.000 1.085 223 L CA 1.635 56.504 54.840 0.047 0.000 0.755 223 L CB -1.072 41.030 42.059 0.072 0.000 0.904 223 L HN 0.475 nan 8.230 nan 0.000 0.435 224 G N -0.305 108.533 108.800 0.062 0.000 2.422 224 G HA2 -0.246 3.725 3.960 0.017 0.000 0.218 224 G HA3 -0.246 3.725 3.960 0.017 0.000 0.218 224 G C 1.769 176.699 174.900 0.051 0.000 1.146 224 G CA 0.807 45.936 45.100 0.049 0.000 0.769 224 G HN 0.459 nan 8.290 nan 0.000 0.547 225 A N 0.146 123.003 122.820 0.060 0.000 1.930 225 A HA 0.109 4.439 4.320 0.017 0.000 0.217 225 A C 2.595 180.210 177.584 0.052 0.000 1.175 225 A CA 1.719 53.795 52.037 0.065 0.000 0.627 225 A CB -0.528 18.517 19.000 0.075 0.000 0.815 225 A HN 0.252 nan 8.150 nan 0.000 0.443 226 V N 0.006 119.940 119.914 0.034 0.000 2.295 226 V HA -0.271 3.859 4.120 0.017 0.000 0.246 226 V C 3.054 179.158 176.094 0.017 0.000 1.049 226 V CA 1.932 64.240 62.300 0.013 0.000 1.024 226 V CB -1.346 30.471 31.823 -0.011 0.000 0.648 226 V HN 0.605 nan 8.190 nan 0.000 0.447 227 A N -0.251 122.582 122.820 0.021 0.000 1.940 227 A HA -0.173 4.157 4.320 0.017 0.000 0.219 227 A C 1.979 179.592 177.584 0.049 0.000 1.176 227 A CA 1.824 53.876 52.037 0.024 0.000 0.631 227 A CB -0.520 18.491 19.000 0.018 0.000 0.814 227 A HN 0.465 nan 8.150 nan 0.000 0.446 228 L N -1.319 119.938 121.223 0.056 0.000 2.599 228 L HA 0.246 4.596 4.340 0.017 0.000 0.230 228 L C 1.637 178.571 176.870 0.107 0.000 1.141 228 L CA 1.227 56.107 54.840 0.066 0.000 0.877 228 L CB -0.146 41.943 42.059 0.051 0.000 1.009 228 L HN 0.628 nan 8.230 nan 0.000 0.447 229 G N -1.732 107.158 108.800 0.148 0.000 2.154 229 G HA2 -0.174 3.797 3.960 0.017 0.000 0.186 229 G HA3 -0.174 3.797 3.960 0.017 0.000 0.186 229 G C 0.673 175.700 174.900 0.212 0.000 1.000 229 G CA -0.374 44.899 45.100 0.288 0.000 0.664 229 G HN 0.596 nan 8.290 nan 0.000 0.513 230 G N 0.008 108.875 108.800 0.112 0.000 2.380 230 G HA2 0.475 4.446 3.960 0.017 0.000 0.242 230 G HA3 0.475 4.446 3.960 0.017 0.000 0.242 230 G C 0.854 175.786 174.900 0.053 0.000 1.298 230 G CA 0.865 46.015 45.100 0.084 0.000 0.878 230 G HN 0.587 nan 8.290 nan 0.000 0.542 231 S N 0.959 116.689 115.700 0.051 0.000 2.514 231 S HA 0.265 4.745 4.470 0.017 0.000 0.223 231 S C 0.718 175.316 174.600 -0.003 0.000 1.046 231 S CA 0.095 58.304 58.200 0.016 0.000 0.914 231 S CB 0.149 63.362 63.200 0.021 0.000 0.807 231 S HN 0.505 nan 8.310 nan 0.000 0.497 232 I N 1.957 122.536 120.570 0.016 0.000 2.498 232 I HA 0.418 4.599 4.170 0.017 0.000 0.290 232 I C -1.383 174.751 176.117 0.029 0.000 1.032 232 I CA -0.533 60.776 61.300 0.015 0.000 1.073 232 I CB 2.079 40.093 38.000 0.024 0.000 1.251 232 I HN -0.045 nan 8.210 nan 0.000 0.426 233 L N 5.892 127.130 121.223 0.025 0.000 2.356 233 L HA 0.556 4.906 4.340 0.017 0.000 0.277 233 L C -0.496 176.394 176.870 0.034 0.000 0.996 233 L CA -0.450 54.407 54.840 0.028 0.000 0.822 233 L CB 2.029 44.102 42.059 0.023 0.000 1.256 233 L HN 0.584 nan 8.230 nan 0.000 0.413 234 E N 4.180 124.391 120.200 0.019 0.000 2.191 234 E HA 0.546 4.907 4.350 0.017 0.000 0.263 234 E C -1.220 175.381 176.600 0.002 0.000 0.881 234 E CA -0.651 55.757 56.400 0.013 0.000 0.757 234 E CB 1.606 31.303 29.700 -0.005 0.000 1.147 234 E HN 0.538 nan 8.360 nan 0.000 0.414 235 R N 2.162 122.698 120.500 0.061 0.000 2.837 235 R HA 0.373 4.723 4.340 0.017 0.000 0.271 235 R C -0.377 176.025 176.300 0.169 0.000 0.993 235 R CA -0.954 55.215 56.100 0.114 0.000 0.931 235 R CB 1.462 31.852 30.300 0.149 0.000 1.206 235 R HN 0.576 nan 8.270 nan 0.000 0.474 236 H N 0.719 119.887 119.070 0.164 0.000 2.771 236 H HA 0.075 4.642 4.556 0.018 0.000 0.364 236 H C -0.816 174.657 175.328 0.242 0.000 1.133 236 H CA 0.974 57.142 56.048 0.200 0.000 1.423 236 H CB 0.787 30.661 29.762 0.186 0.000 1.425 236 H HN 0.292 nan 8.280 nan 0.000 0.606 237 F N 0.596 120.648 119.950 0.170 0.000 2.565 237 F HA 0.298 4.838 4.527 0.021 0.000 0.313 237 F C -0.484 175.382 175.800 0.109 0.000 1.091 237 F CA -0.331 57.738 58.000 0.115 0.000 0.915 237 F CB 2.320 41.352 39.000 0.054 0.000 1.208 237 F HN 0.401 nan 8.300 nan 0.000 0.453 238 T N 3.124 117.282 114.554 -0.659 0.000 2.900 238 T HA 0.225 4.585 4.350 0.017 0.000 0.303 238 T C 0.162 174.464 174.700 -0.664 0.000 1.142 238 T CA -0.326 61.534 62.100 -0.399 0.000 1.007 238 T CB 1.167 69.934 68.868 -0.168 0.000 1.156 238 T HN 0.729 nan 8.240 nan 0.000 0.490 239 D N 2.430 122.692 120.400 -0.230 0.000 2.194 239 D HA -0.008 4.643 4.640 0.017 0.000 0.204 239 D C 0.676 176.911 176.300 -0.110 0.000 0.964 239 D CA 0.642 54.574 54.000 -0.113 0.000 0.846 239 D CB 0.193 41.027 40.800 0.057 0.000 0.962 239 D HN 0.746 nan 8.370 nan 0.000 0.490 240 R N -1.786 118.656 120.500 -0.098 0.000 2.668 240 R HA 0.386 4.737 4.340 0.017 0.000 0.272 240 R C 0.355 176.615 176.300 -0.066 0.000 1.019 240 R CA -0.850 55.210 56.100 -0.068 0.000 0.894 240 R CB 0.834 31.119 30.300 -0.026 0.000 1.228 240 R HN -0.307 nan 8.270 nan 0.000 0.460 241 M N 1.330 120.898 119.600 -0.053 0.000 2.557 241 M HA -0.047 4.443 4.480 0.017 0.000 0.259 241 M C 0.591 176.875 176.300 -0.027 0.000 1.086 241 M CA 1.170 56.445 55.300 -0.042 0.000 1.096 241 M CB -0.917 31.663 32.600 -0.033 0.000 1.424 241 M HN 0.777 nan 8.290 nan 0.000 0.488 242 D N -0.219 120.169 120.400 -0.020 0.000 2.340 242 D HA -0.021 4.630 4.640 0.017 0.000 0.220 242 D C 0.534 176.828 176.300 -0.011 0.000 1.039 242 D CA 0.081 54.073 54.000 -0.013 0.000 0.866 242 D CB -0.101 40.695 40.800 -0.008 0.000 0.913 242 D HN 0.059 nan 8.370 nan 0.000 0.523 243 R N 1.607 122.099 120.500 -0.013 0.000 2.694 243 R HA 0.256 4.606 4.340 0.017 0.000 0.268 243 R C -2.026 174.267 176.300 -0.011 0.000 1.061 243 R CA -1.037 55.058 56.100 -0.008 0.000 1.133 243 R CB -0.322 29.976 30.300 -0.004 0.000 1.020 243 R HN 0.235 nan 8.270 nan 0.000 0.475 244 P HA 0.408 nan 4.420 nan 0.000 0.281 244 P C -0.422 176.865 177.300 -0.022 0.000 1.249 244 P CA -0.283 62.807 63.100 -0.016 0.000 0.810 244 P CB 1.323 33.015 31.700 -0.014 0.000 1.008 245 G N 2.034 110.813 108.800 -0.035 0.000 2.306 245 G HA2 0.103 4.073 3.960 0.017 0.000 0.340 245 G HA3 0.103 4.073 3.960 0.017 0.000 0.340 245 G C -2.475 172.385 174.900 -0.066 0.000 1.630 245 G CA -0.725 44.344 45.100 -0.051 0.000 0.937 245 G HN 0.282 nan 8.290 nan 0.000 0.693 246 P HA 0.033 nan 4.420 nan 0.000 0.220 246 P C 0.504 177.723 177.300 -0.134 0.000 1.148 246 P CA 1.254 64.284 63.100 -0.118 0.000 0.803 246 P CB 0.328 31.930 31.700 -0.164 0.000 0.782 247 D N -1.051 119.261 120.400 -0.147 0.000 2.360 247 D HA 0.057 4.707 4.640 0.017 0.000 0.210 247 D C 1.978 178.212 176.300 -0.109 0.000 1.047 247 D CA -0.057 53.820 54.000 -0.205 0.000 0.854 247 D CB 0.070 40.674 40.800 -0.326 0.000 0.936 247 D HN 0.079 nan 8.370 nan 0.000 0.514 248 I N 0.982 121.521 120.570 -0.052 0.000 2.163 248 I HA -0.200 3.980 4.170 0.017 0.000 0.243 248 I C 2.613 178.720 176.117 -0.017 0.000 1.085 248 I CA 0.739 62.026 61.300 -0.021 0.000 1.347 248 I CB -1.125 36.861 38.000 -0.023 0.000 1.044 248 I HN -0.044 nan 8.210 nan 0.000 0.408 249 V N 2.197 122.098 119.914 -0.021 0.000 2.317 249 V HA -0.301 3.830 4.120 0.017 0.000 0.251 249 V C 2.371 178.467 176.094 0.004 0.000 1.065 249 V CA 2.595 64.888 62.300 -0.010 0.000 1.049 249 V CB -0.380 31.436 31.823 -0.011 0.000 0.651 249 V HN 0.754 nan 8.190 nan 0.000 0.450 250 C N -0.640 118.669 119.300 0.016 0.000 2.693 250 C HA 0.508 4.978 4.460 0.017 0.000 0.286 250 C C 1.185 176.228 174.990 0.088 0.000 1.277 250 C CA -0.820 58.228 59.018 0.050 0.000 1.705 250 C CB -1.907 25.880 27.740 0.078 0.000 1.879 250 C HN 0.433 nan 8.230 nan 0.000 0.607 251 S N 2.228 117.973 115.700 0.074 0.000 2.601 251 S HA 0.602 5.083 4.470 0.017 0.000 0.271 251 S C 0.212 174.848 174.600 0.060 0.000 1.305 251 S CA -0.292 57.975 58.200 0.112 0.000 1.022 251 S CB 0.624 63.864 63.200 0.067 0.000 0.940 251 S HN 0.683 nan 8.310 nan 0.000 0.525 252 M N 2.305 121.964 119.600 0.097 0.000 2.291 252 M HA 0.441 4.931 4.480 0.017 0.000 0.324 252 M C 0.009 176.215 176.300 -0.156 0.000 1.148 252 M CA -0.558 54.784 55.300 0.070 0.000 1.104 252 M CB 0.210 32.949 32.600 0.232 0.000 1.483 252 M HN 0.765 nan 8.290 nan 0.000 0.467 253 N N 0.360 118.979 118.700 -0.134 0.000 2.619 253 N HA 0.538 5.289 4.740 0.017 0.000 0.294 253 N C -2.598 172.908 175.510 -0.007 0.000 1.279 253 N CA -1.921 50.949 53.050 -0.301 0.000 0.867 253 N CB 1.250 39.633 38.487 -0.172 0.000 1.329 253 N HN 0.205 nan 8.380 nan 0.000 0.557 254 P HA -0.178 nan 4.420 nan 0.000 0.216 254 P C 0.352 177.800 177.300 0.245 0.000 1.154 254 P CA 1.441 64.703 63.100 0.269 0.000 0.865 254 P CB 0.043 31.849 31.700 0.175 0.000 0.789 255 D N -1.390 119.089 120.400 0.133 0.000 2.097 255 D HA -0.108 4.543 4.640 0.017 0.000 0.197 255 D C 1.953 178.312 176.300 0.098 0.000 0.984 255 D CA 2.091 56.150 54.000 0.098 0.000 0.826 255 D CB -0.917 39.913 40.800 0.050 0.000 0.973 255 D HN 0.285 nan 8.370 nan 0.000 0.460 256 T N -1.362 113.251 114.554 0.099 0.000 2.985 256 T HA -0.098 4.263 4.350 0.017 0.000 0.266 256 T C 1.945 176.710 174.700 0.109 0.000 1.076 256 T CA 0.168 62.309 62.100 0.068 0.000 1.135 256 T CB -0.596 68.295 68.868 0.039 0.000 0.890 256 T HN 0.055 nan 8.240 nan 0.000 0.480 257 F N 2.520 122.534 119.950 0.106 0.000 2.102 257 F HA 0.063 4.598 4.527 0.014 0.000 0.298 257 F C 2.251 178.092 175.800 0.069 0.000 1.105 257 F CA 1.266 59.348 58.000 0.136 0.000 1.239 257 F CB -0.206 38.953 39.000 0.265 0.000 0.991 257 F HN -0.012 nan 8.300 nan 0.000 0.474 258 K N 0.178 120.616 120.400 0.063 0.000 2.097 258 K HA -0.187 4.143 4.320 0.017 0.000 0.206 258 K C 1.950 178.471 176.600 -0.131 0.000 1.049 258 K CA 1.888 58.140 56.287 -0.058 0.000 0.933 258 K CB -0.290 32.252 32.500 0.070 0.000 0.717 258 K HN 0.442 nan 8.250 nan 0.000 0.442 259 E N 0.823 120.976 120.200 -0.079 0.000 2.051 259 E HA -0.216 4.144 4.350 0.017 0.000 0.192 259 E C 2.005 178.535 176.600 -0.116 0.000 0.991 259 E CA 0.973 57.327 56.400 -0.076 0.000 0.799 259 E CB -0.134 29.536 29.700 -0.050 0.000 0.748 259 E HN 0.088 nan 8.360 nan 0.000 0.449 260 L N 1.813 122.939 121.223 -0.162 0.000 2.046 260 L HA -0.193 4.157 4.340 0.017 0.000 0.208 260 L C 2.194 178.932 176.870 -0.221 0.000 1.077 260 L CA 1.879 56.616 54.840 -0.172 0.000 0.747 260 L CB -0.340 41.619 42.059 -0.166 0.000 0.896 260 L HN -0.069 nan 8.230 nan 0.000 0.432 261 K N -1.090 119.076 120.400 -0.389 0.000 2.044 261 K HA -0.243 4.088 4.320 0.017 0.000 0.210 261 K C 2.153 178.665 176.600 -0.146 0.000 1.049 261 K CA 2.048 58.132 56.287 -0.339 0.000 0.927 261 K CB -0.116 32.094 32.500 -0.485 0.000 0.713 261 K HN 0.522 nan 8.250 nan 0.000 0.443 262 Q N -1.045 118.684 119.800 -0.119 0.000 2.079 262 Q HA -0.088 4.262 4.340 0.017 0.000 0.200 262 Q C 2.165 178.166 176.000 0.001 0.000 0.974 262 Q CA 1.354 57.131 55.803 -0.043 0.000 0.840 262 Q CB -0.115 28.597 28.738 -0.043 0.000 0.898 262 Q HN 0.505 nan 8.270 nan 0.000 0.430 263 G N 0.786 109.569 108.800 -0.028 0.000 2.418 263 G HA2 -0.249 3.721 3.960 0.017 0.000 0.217 263 G HA3 -0.249 3.721 3.960 0.017 0.000 0.217 263 G C 1.477 176.371 174.900 -0.010 0.000 1.158 263 G CA 0.946 46.039 45.100 -0.012 0.000 0.771 263 G HN 0.417 nan 8.290 nan 0.000 0.545 264 A N 0.173 122.979 122.820 -0.024 0.000 1.930 264 A HA -0.024 4.307 4.320 0.017 0.000 0.217 264 A C 2.065 179.642 177.584 -0.011 0.000 1.175 264 A CA 1.968 53.990 52.037 -0.025 0.000 0.627 264 A CB -0.676 18.298 19.000 -0.043 0.000 0.815 264 A HN 0.541 nan 8.150 nan 0.000 0.443 265 H N 0.026 119.052 119.070 -0.073 0.000 2.321 265 H HA 0.051 4.620 4.556 0.021 0.000 0.300 265 H C 2.167 177.461 175.328 -0.057 0.000 1.087 265 H CA 1.916 57.925 56.048 -0.065 0.000 1.319 265 H CB -0.218 29.508 29.762 -0.061 0.000 1.379 265 H HN 0.377 nan 8.280 nan 0.000 0.501 266 A N 0.507 123.310 122.820 -0.028 0.000 1.877 266 A HA -0.106 4.224 4.320 0.017 0.000 0.216 266 A C 2.500 180.021 177.584 -0.105 0.000 1.186 266 A CA 1.612 53.606 52.037 -0.072 0.000 0.620 266 A CB -0.886 18.112 19.000 -0.003 0.000 0.822 266 A HN 0.483 nan 8.150 nan 0.000 0.443 267 L N -0.888 120.290 121.223 -0.075 0.000 2.217 267 L HA -0.132 4.219 4.340 0.017 0.000 0.211 267 L C 2.519 179.325 176.870 -0.106 0.000 1.107 267 L CA 1.520 56.319 54.840 -0.068 0.000 0.783 267 L CB -0.273 41.765 42.059 -0.034 0.000 0.919 267 L HN 0.432 nan 8.230 nan 0.000 0.442 268 K N 0.987 121.297 120.400 -0.150 0.000 2.057 268 K HA -0.167 4.163 4.320 0.017 0.000 0.207 268 K C 1.910 178.376 176.600 -0.223 0.000 1.049 268 K CA 1.616 57.780 56.287 -0.205 0.000 0.931 268 K CB -0.306 32.066 32.500 -0.214 0.000 0.714 268 K HN 0.174 nan 8.250 nan 0.000 0.440 269 L N -0.099 120.981 121.223 -0.239 0.000 2.056 269 L HA -0.048 4.302 4.340 0.017 0.000 0.207 269 L C 2.430 179.225 176.870 -0.125 0.000 1.078 269 L CA 1.283 56.004 54.840 -0.199 0.000 0.749 269 L CB -0.486 41.436 42.059 -0.228 0.000 0.901 269 L HN 0.326 nan 8.230 nan 0.000 0.433 270 A N 0.131 122.890 122.820 -0.102 0.000 2.119 270 A HA -0.047 4.284 4.320 0.017 0.000 0.216 270 A C 1.269 178.829 177.584 -0.040 0.000 1.152 270 A CA 0.070 52.071 52.037 -0.060 0.000 0.708 270 A CB -0.413 18.559 19.000 -0.046 0.000 0.805 270 A HN 0.423 nan 8.150 nan 0.000 0.460 271 R N -1.266 119.205 120.500 -0.048 0.000 2.560 271 R HA 0.515 4.865 4.340 0.017 0.000 0.270 271 R C 0.803 177.124 176.300 0.034 0.000 1.074 271 R CA 0.084 56.181 56.100 -0.006 0.000 1.140 271 R CB 0.175 30.471 30.300 -0.006 0.000 1.073 271 R HN 0.788 nan 8.270 nan 0.000 0.527 272 G N 0.330 109.181 108.800 0.086 0.000 2.528 272 G HA2 0.126 4.097 3.960 0.017 0.000 0.262 272 G HA3 0.126 4.097 3.960 0.017 0.000 0.262 272 G C 0.421 175.357 174.900 0.059 0.000 1.200 272 G CA -0.024 45.149 45.100 0.122 0.000 0.951 272 G HN 1.786 nan 8.290 nan 0.000 0.566 273 G N -1.392 107.443 108.800 0.059 0.000 2.750 273 G HA2 0.219 4.189 3.960 0.017 0.000 0.228 273 G HA3 0.219 4.189 3.960 0.017 0.000 0.228 273 G C -0.319 174.591 174.900 0.015 0.000 1.367 273 G CA 0.944 46.061 45.100 0.028 0.000 0.871 273 G HN 1.399 nan 8.290 nan 0.000 0.560 274 K N -0.409 119.995 120.400 0.006 0.000 2.422 274 K HA 0.485 4.816 4.320 0.017 0.000 0.251 274 K C 0.865 177.465 176.600 -0.000 0.000 0.933 274 K CA -0.639 55.649 56.287 0.001 0.000 0.798 274 K CB 2.191 34.690 32.500 -0.002 0.000 1.238 274 K HN 0.489 nan 8.250 nan 0.000 0.428 275 K N 1.103 121.502 120.400 -0.002 0.000 2.074 275 K HA -0.177 4.154 4.320 0.017 0.000 0.209 275 K C 0.588 177.188 176.600 -0.001 0.000 1.048 275 K CA 2.037 58.323 56.287 -0.002 0.000 0.926 275 K CB 0.028 32.526 32.500 -0.003 0.000 0.713 275 K HN 0.508 nan 8.250 nan 0.000 0.444 276 D N -0.031 120.368 120.400 -0.002 0.000 2.349 276 D HA 0.004 4.655 4.640 0.017 0.000 0.224 276 D C -0.382 175.917 176.300 -0.001 0.000 1.029 276 D CA 0.380 54.380 54.000 -0.001 0.000 0.879 276 D CB -0.060 40.739 40.800 -0.002 0.000 0.906 276 D HN 0.157 nan 8.370 nan 0.000 0.528 277 T N 1.298 115.851 114.554 -0.002 0.000 2.871 277 T HA 0.081 4.441 4.350 0.017 0.000 0.296 277 T C 0.880 175.577 174.700 -0.005 0.000 0.998 277 T CA 0.009 62.106 62.100 -0.004 0.000 1.162 277 T CB 0.602 69.467 68.868 -0.005 0.000 0.947 277 T HN -0.014 nan 8.240 nan 0.000 0.536 278 I N 4.704 125.270 120.570 -0.006 0.000 2.396 278 I HA 0.176 4.357 4.170 0.017 0.000 0.289 278 I C 0.184 176.292 176.117 -0.015 0.000 1.056 278 I CA -0.252 61.042 61.300 -0.010 0.000 1.365 278 I CB 0.494 38.488 38.000 -0.010 0.000 1.407 278 I HN 0.390 nan 8.210 nan 0.000 0.509 279 I N 6.490 127.049 120.570 -0.019 0.000 2.330 279 I HA 0.233 4.413 4.170 0.017 0.000 0.289 279 I C 1.320 177.420 176.117 -0.029 0.000 1.001 279 I CA -0.266 61.021 61.300 -0.021 0.000 1.193 279 I CB 1.020 39.008 38.000 -0.019 0.000 1.345 279 I HN 0.685 nan 8.210 nan 0.000 0.461 280 A N 5.537 128.342 122.820 -0.026 0.000 1.948 280 A HA -0.146 4.184 4.320 0.017 0.000 0.220 280 A C 2.121 179.686 177.584 -0.032 0.000 1.177 280 A CA 2.111 54.130 52.037 -0.029 0.000 0.636 280 A CB -0.770 18.217 19.000 -0.022 0.000 0.815 280 A HN 0.840 nan 8.150 nan 0.000 0.449 281 G N -1.002 107.782 108.800 -0.026 0.000 2.471 281 G HA2 -0.140 3.830 3.960 0.017 0.000 0.219 281 G HA3 -0.140 3.830 3.960 0.017 0.000 0.219 281 G C 1.331 176.213 174.900 -0.030 0.000 1.125 281 G CA 0.843 45.930 45.100 -0.022 0.000 0.775 281 G HN 0.682 nan 8.290 nan 0.000 0.548 282 E N -0.193 119.979 120.200 -0.046 0.000 2.371 282 E HA -0.005 4.355 4.350 0.017 0.000 0.194 282 E C 2.225 178.753 176.600 -0.120 0.000 1.012 282 E CA 0.346 56.703 56.400 -0.072 0.000 0.860 282 E CB 0.114 29.771 29.700 -0.072 0.000 0.811 282 E HN 0.318 nan 8.360 nan 0.000 0.502 283 K N 1.609 121.947 120.400 -0.105 0.000 2.034 283 K HA -0.178 4.152 4.320 0.017 0.000 0.214 283 K C -1.011 175.509 176.600 -0.134 0.000 1.051 283 K CA 1.802 58.011 56.287 -0.130 0.000 0.931 283 K CB -1.083 31.367 32.500 -0.085 0.000 0.715 283 K HN 0.014 nan 8.250 nan 0.000 0.446 284 P HA -0.132 nan 4.420 nan 0.000 0.216 284 P C 0.853 178.150 177.300 -0.005 0.000 1.150 284 P CA 1.777 64.876 63.100 -0.003 0.000 0.843 284 P CB -0.139 31.589 31.700 0.047 0.000 0.787 285 T N -0.519 113.969 114.554 -0.111 0.000 2.737 285 T HA -0.104 4.256 4.350 0.017 0.000 0.265 285 T C 1.665 175.949 174.700 -0.695 0.000 1.038 285 T CA 1.200 63.073 62.100 -0.378 0.000 1.144 285 T CB -0.536 68.187 68.868 -0.241 0.000 0.866 285 T HN 0.212 nan 8.240 nan 0.000 0.434 286 K N 0.981 121.020 120.400 -0.602 0.000 2.074 286 K HA -0.164 4.167 4.320 0.017 0.000 0.209 286 K C 2.102 178.260 176.600 -0.737 0.000 1.048 286 K CA 1.617 57.298 56.287 -1.008 0.000 0.926 286 K CB -0.195 31.726 32.500 -0.964 0.000 0.713 286 K HN 0.274 nan 8.250 nan 0.000 0.444 287 D N 0.131 120.296 120.400 -0.392 0.000 2.144 287 D HA -0.149 4.501 4.640 0.017 0.000 0.199 287 D C 1.767 178.032 176.300 -0.058 0.000 0.984 287 D CA 1.197 55.091 54.000 -0.177 0.000 0.834 287 D CB -0.087 40.670 40.800 -0.072 0.000 0.955 287 D HN 0.336 nan 8.370 nan 0.000 0.465 288 F N -0.140 119.763 119.950 -0.078 0.000 2.446 288 F HA 0.374 4.911 4.527 0.017 0.000 0.292 288 F C 2.021 177.830 175.800 0.015 0.000 1.096 288 F CA 0.496 58.482 58.000 -0.024 0.000 1.438 288 F CB -0.171 38.818 39.000 -0.018 0.000 1.107 288 F HN -0.120 nan 8.300 nan 0.000 0.546 289 A N 0.402 122.802 122.820 -0.699 0.000 2.030 289 A HA 0.178 4.508 4.320 0.017 0.000 0.215 289 A C 0.517 178.145 177.584 0.073 0.000 1.164 289 A CA 0.022 51.824 52.037 -0.391 0.000 0.697 289 A CB -0.886 17.732 19.000 -0.636 0.000 0.827 289 A HN 0.275 nan 8.150 nan 0.000 0.457 290 F N 0.359 120.198 119.950 -0.185 0.000 2.459 290 F HA 0.519 5.056 4.527 0.018 0.000 0.346 290 F C 0.911 176.667 175.800 -0.073 0.000 1.128 290 F CA -1.089 56.842 58.000 -0.115 0.000 1.268 290 F CB 0.498 39.436 39.000 -0.103 0.000 1.161 290 F HN 0.195 nan 8.300 nan 0.000 0.583 291 A N 2.089 124.942 122.820 0.056 0.000 2.293 291 A HA 0.710 5.040 4.320 0.017 0.000 0.302 291 A C -0.306 177.278 177.584 -0.000 0.000 1.119 291 A CA -0.346 51.687 52.037 -0.007 0.000 0.823 291 A CB 0.540 19.470 19.000 -0.116 0.000 1.097 291 A HN 0.678 nan 8.150 nan 0.000 0.491 292 S N -0.661 115.047 115.700 0.013 0.000 2.638 292 S HA 0.547 5.027 4.470 0.017 0.000 0.302 292 S C -0.399 174.227 174.600 0.044 0.000 1.096 292 S CA -0.617 57.611 58.200 0.048 0.000 0.953 292 S CB 1.664 64.911 63.200 0.078 0.000 1.107 292 S HN 0.614 nan 8.310 nan 0.000 0.503 293 V N 2.659 122.644 119.914 0.118 0.000 2.572 293 V HA 0.357 4.487 4.120 0.017 0.000 0.291 293 V C 0.239 176.425 176.094 0.154 0.000 1.039 293 V CA -0.222 62.169 62.300 0.152 0.000 1.055 293 V CB 0.317 32.268 31.823 0.213 0.000 0.969 293 V HN 0.691 nan 8.190 nan 0.000 0.482 294 V N 2.106 122.113 119.914 0.155 0.000 3.074 294 V HA 0.978 5.109 4.120 0.017 0.000 0.314 294 V C 0.165 176.367 176.094 0.179 0.000 1.117 294 V CA -1.117 61.277 62.300 0.156 0.000 1.014 294 V CB 1.760 33.670 31.823 0.145 0.000 1.057 294 V HN 1.016 nan 8.190 nan 0.000 0.438 295 A N 0.817 123.722 122.820 0.141 0.000 2.450 295 A HA 0.440 4.770 4.320 0.017 0.000 0.255 295 A C 0.537 178.206 177.584 0.140 0.000 1.096 295 A CA 0.260 52.372 52.037 0.126 0.000 0.778 295 A CB 0.131 19.182 19.000 0.086 0.000 1.031 295 A HN 1.022 nan 8.150 nan 0.000 0.494 296 D N 0.637 121.125 120.400 0.146 0.000 2.367 296 D HA 0.149 4.800 4.640 0.017 0.000 0.207 296 D C 0.267 176.604 176.300 0.061 0.000 1.034 296 D CA 1.115 55.191 54.000 0.126 0.000 0.861 296 D CB 0.137 41.026 40.800 0.149 0.000 0.943 296 D HN 0.606 nan 8.370 nan 0.000 0.515 297 K N -0.197 120.234 120.400 0.053 0.000 2.533 297 K HA 0.259 4.590 4.320 0.017 0.000 0.272 297 K C -1.418 175.200 176.600 0.030 0.000 0.985 297 K CA -0.919 55.385 56.287 0.028 0.000 0.876 297 K CB 1.498 34.006 32.500 0.014 0.000 1.452 297 K HN -0.237 nan 8.250 nan 0.000 0.439 298 D N 1.595 122.007 120.400 0.021 0.000 2.458 298 D HA 0.134 4.784 4.640 0.017 0.000 0.243 298 D C -0.534 175.774 176.300 0.014 0.000 1.146 298 D CA 0.561 54.572 54.000 0.019 0.000 0.877 298 D CB 0.290 41.098 40.800 0.013 0.000 1.176 298 D HN 0.246 nan 8.370 nan 0.000 0.461 299 I N 2.745 123.324 120.570 0.016 0.000 2.410 299 I HA 0.179 4.359 4.170 0.017 0.000 0.286 299 I C 0.564 176.686 176.117 0.008 0.000 1.009 299 I CA -0.850 60.455 61.300 0.009 0.000 1.111 299 I CB 1.381 39.386 38.000 0.010 0.000 1.262 299 I HN -0.065 nan 8.210 nan 0.000 0.443 300 K N 4.973 125.375 120.400 0.003 0.000 2.295 300 K HA 0.191 4.522 4.320 0.017 0.000 0.270 300 K C 0.102 176.704 176.600 0.004 0.000 1.011 300 K CA -0.685 55.604 56.287 0.004 0.000 0.953 300 K CB 0.878 33.378 32.500 0.001 0.000 0.956 300 K HN 0.456 nan 8.250 nan 0.000 0.477 301 K N 0.718 121.122 120.400 0.006 0.000 2.504 301 K HA -0.160 4.170 4.320 0.017 0.000 0.278 301 K C 0.748 177.350 176.600 0.002 0.000 1.025 301 K CA 1.323 57.614 56.287 0.006 0.000 1.093 301 K CB -0.129 32.376 32.500 0.008 0.000 0.873 301 K HN 0.836 nan 8.250 nan 0.000 0.483 302 G N 2.618 111.419 108.800 0.001 0.000 2.199 302 G HA2 -0.209 3.762 3.960 0.017 0.000 0.254 302 G HA3 -0.209 3.762 3.960 0.017 0.000 0.254 302 G C -0.199 174.697 174.900 -0.006 0.000 0.982 302 G CA 0.070 45.169 45.100 -0.002 0.000 0.632 302 G HN 0.643 nan 8.290 nan 0.000 0.529 303 E N 0.265 120.460 120.200 -0.008 0.000 2.373 303 E HA 0.498 4.859 4.350 0.017 0.000 0.263 303 E C 0.933 177.521 176.600 -0.019 0.000 1.073 303 E CA -0.419 55.972 56.400 -0.014 0.000 0.894 303 E CB 0.873 30.565 29.700 -0.014 0.000 1.008 303 E HN 0.427 nan 8.360 nan 0.000 0.420 304 L N 2.350 123.556 121.223 -0.028 0.000 2.349 304 L HA 0.244 4.595 4.340 0.017 0.000 0.275 304 L C 0.538 177.377 176.870 -0.051 0.000 1.115 304 L CA -0.477 54.341 54.840 -0.036 0.000 0.820 304 L CB 0.235 42.270 42.059 -0.040 0.000 1.135 304 L HN 0.213 nan 8.230 nan 0.000 0.445 305 L N 2.741 123.934 121.223 -0.050 0.000 2.417 305 L HA 0.361 4.711 4.340 0.017 0.000 0.268 305 L C 0.469 177.259 176.870 -0.134 0.000 1.158 305 L CA 0.161 54.963 54.840 -0.064 0.000 0.819 305 L CB 1.212 43.246 42.059 -0.042 0.000 1.112 305 L HN 0.845 nan 8.230 nan 0.000 0.458 306 S N 0.020 115.570 115.700 -0.250 0.000 2.643 306 S HA 0.391 4.872 4.470 0.017 0.000 0.270 306 S C 0.552 174.659 174.600 -0.821 0.000 1.166 306 S CA -0.221 57.614 58.200 -0.609 0.000 0.815 306 S CB 1.178 64.149 63.200 -0.382 0.000 1.139 306 S HN 0.700 nan 8.310 nan 0.000 0.472 307 G N 0.177 108.209 108.800 -1.280 0.000 2.501 307 G HA2 -0.076 3.895 3.960 0.017 0.000 0.220 307 G HA3 -0.076 3.895 3.960 0.017 0.000 0.220 307 G C 0.527 175.376 174.900 -0.085 0.000 1.114 307 G CA 1.010 45.775 45.100 -0.558 0.000 0.757 307 G HN 0.720 nan 8.290 nan 0.000 0.559 308 D N -0.008 120.297 120.400 -0.158 0.000 2.240 308 D HA -0.038 4.613 4.640 0.017 0.000 0.206 308 D C 2.227 178.518 176.300 -0.015 0.000 0.963 308 D CA 0.747 54.711 54.000 -0.060 0.000 0.863 308 D CB -0.194 40.556 40.800 -0.083 0.000 0.973 308 D HN 0.666 nan 8.370 nan 0.000 0.501 309 N N -0.200 118.485 118.700 -0.024 0.000 2.205 309 N HA 0.052 4.802 4.740 0.017 0.000 0.201 309 N C 0.053 175.619 175.510 0.094 0.000 1.128 309 N CA -0.043 53.020 53.050 0.021 0.000 0.867 309 N CB 0.898 39.380 38.487 -0.008 0.000 0.996 309 N HN 0.066 nan 8.380 nan 0.000 0.503 310 L N 0.274 121.597 121.223 0.167 0.000 2.342 310 L HA 0.544 4.895 4.340 0.017 0.000 0.271 310 L C -0.838 176.412 176.870 0.632 0.000 1.008 310 L CA -0.906 54.135 54.840 0.334 0.000 0.818 310 L CB 2.137 44.373 42.059 0.294 0.000 1.296 310 L HN 0.226 nan 8.230 nan 0.000 0.427 311 W N 2.299 123.770 121.300 0.284 0.000 3.163 311 W HA 0.696 5.367 4.660 0.018 0.000 0.395 311 W C -1.731 174.827 176.519 0.065 0.000 1.100 311 W CA -0.629 56.805 57.345 0.149 0.000 1.134 311 W CB 1.778 31.272 29.460 0.056 0.000 1.496 311 W HN 0.245 nan 8.180 nan 0.000 0.605 312 V N 0.769 120.209 119.914 -0.790 0.000 2.789 312 V HA 0.730 4.861 4.120 0.017 0.000 0.311 312 V C -1.144 174.785 176.094 -0.274 0.000 1.073 312 V CA -0.936 61.043 62.300 -0.535 0.000 0.921 312 V CB 1.682 33.055 31.823 -0.751 0.000 1.009 312 V HN 0.529 nan 8.190 nan 0.000 0.426 313 K N 2.216 122.571 120.400 -0.075 0.000 2.551 313 K HA 0.577 4.907 4.320 0.017 0.000 0.269 313 K C -0.900 175.724 176.600 0.040 0.000 0.949 313 K CA -0.966 55.338 56.287 0.029 0.000 0.849 313 K CB 3.137 35.697 32.500 0.100 0.000 1.411 313 K HN 0.780 nan 8.250 nan 0.000 0.432 314 R N 1.604 122.146 120.500 0.069 0.000 2.734 314 R HA 0.128 4.479 4.340 0.017 0.000 0.266 314 R C -1.874 174.486 176.300 0.099 0.000 1.044 314 R CA -0.922 55.238 56.100 0.100 0.000 1.128 314 R CB -0.169 30.218 30.300 0.144 0.000 1.010 314 R HN 0.396 nan 8.270 nan 0.000 0.461 315 P HA 0.151 nan 4.420 nan 0.000 0.310 315 P C -0.061 177.294 177.300 0.092 0.000 1.309 315 P CA -0.538 62.632 63.100 0.118 0.000 0.769 315 P CB 0.488 32.263 31.700 0.125 0.000 1.327 316 G N -0.156 108.693 108.800 0.082 0.000 3.314 316 G HA2 -0.050 3.921 3.960 0.017 0.000 0.238 316 G HA3 -0.050 3.921 3.960 0.017 0.000 0.238 316 G C 0.618 175.549 174.900 0.052 0.000 1.184 316 G CA -0.163 44.987 45.100 0.084 0.000 0.806 316 G HN 0.608 nan 8.290 nan 0.000 0.536 317 N N 0.425 119.150 118.700 0.042 0.000 2.270 317 N HA 0.124 4.875 4.740 0.017 0.000 0.198 317 N C 1.049 176.569 175.510 0.017 0.000 1.117 317 N CA -0.098 52.965 53.050 0.022 0.000 0.845 317 N CB 0.051 38.550 38.487 0.020 0.000 0.980 317 N HN 0.076 nan 8.380 nan 0.000 0.486 318 G N 0.081 108.902 108.800 0.035 0.000 2.636 318 G HA2 0.022 3.992 3.960 0.017 0.000 0.246 318 G HA3 0.022 3.992 3.960 0.017 0.000 0.246 318 G C 0.203 175.091 174.900 -0.019 0.000 1.216 318 G CA -0.341 44.782 45.100 0.039 0.000 0.854 318 G HN -0.016 nan 8.290 nan 0.000 0.572 319 D N -0.341 120.021 120.400 -0.064 0.000 2.178 319 D HA -0.031 4.619 4.640 0.017 0.000 0.201 319 D C 0.222 176.170 176.300 -0.587 0.000 0.980 319 D CA 1.112 54.915 54.000 -0.328 0.000 0.842 319 D CB 0.012 40.577 40.800 -0.391 0.000 0.948 319 D HN 0.224 nan 8.370 nan 0.000 0.472 320 F N 0.095 120.060 119.950 0.025 0.000 2.477 320 F HA 0.269 4.807 4.527 0.018 0.000 0.335 320 F C 0.653 176.465 175.800 0.020 0.000 1.130 320 F CA -1.180 56.833 58.000 0.021 0.000 0.948 320 F CB 1.472 40.489 39.000 0.027 0.000 1.154 320 F HN -0.336 nan 8.300 nan 0.000 0.439 321 S N 1.445 117.236 115.700 0.151 0.000 2.632 321 S HA 0.210 4.691 4.470 0.017 0.000 0.267 321 S C 1.035 175.670 174.600 0.058 0.000 1.276 321 S CA -0.608 57.641 58.200 0.082 0.000 0.998 321 S CB 1.637 64.867 63.200 0.050 0.000 0.953 321 S HN 0.652 nan 8.310 nan 0.000 0.547 322 V N 1.604 121.501 119.914 -0.029 0.000 2.546 322 V HA -0.208 3.923 4.120 0.017 0.000 0.254 322 V C 2.317 178.365 176.094 -0.077 0.000 1.076 322 V CA 2.514 64.747 62.300 -0.112 0.000 1.087 322 V CB -1.226 30.458 31.823 -0.232 0.000 0.674 322 V HN 0.962 nan 8.190 nan 0.000 0.470 323 N N 0.609 119.270 118.700 -0.065 0.000 2.223 323 N HA -0.147 4.604 4.740 0.017 0.000 0.185 323 N C 1.574 177.076 175.510 -0.013 0.000 1.016 323 N CA 1.779 54.798 53.050 -0.051 0.000 0.863 323 N CB -0.186 38.271 38.487 -0.050 0.000 0.983 323 N HN 0.732 nan 8.380 nan 0.000 0.429 324 E N -1.417 118.804 120.200 0.036 0.000 2.444 324 E HA -0.045 4.316 4.350 0.017 0.000 0.191 324 E C 0.675 177.267 176.600 -0.013 0.000 1.041 324 E CA -0.372 56.054 56.400 0.044 0.000 0.883 324 E CB 0.020 29.825 29.700 0.175 0.000 1.024 324 E HN 0.347 nan 8.360 nan 0.000 0.470 325 Y N 2.338 122.545 120.300 -0.155 0.000 2.040 325 Y HA -0.311 4.250 4.550 0.017 0.000 0.275 325 Y C 1.748 177.379 175.900 -0.448 0.000 1.171 325 Y CA 2.053 60.024 58.100 -0.214 0.000 1.123 325 Y CB 0.049 38.387 38.460 -0.204 0.000 0.963 325 Y HN 0.008 nan 8.280 nan 0.000 0.493 326 E N -1.145 118.632 120.200 -0.706 0.000 2.274 326 E HA -0.137 4.224 4.350 0.017 0.000 0.194 326 E C 2.073 178.119 176.600 -0.923 0.000 0.996 326 E CA 1.276 56.847 56.400 -1.380 0.000 0.840 326 E CB -0.203 29.024 29.700 -0.787 0.000 0.772 326 E HN 0.679 nan 8.360 nan 0.000 0.491 327 T N -0.890 113.383 114.554 -0.467 0.000 3.007 327 T HA -0.065 4.295 4.350 0.017 0.000 0.270 327 T C 1.767 176.326 174.700 -0.236 0.000 1.107 327 T CA 0.567 62.510 62.100 -0.262 0.000 1.118 327 T CB -0.140 68.647 68.868 -0.135 0.000 0.889 327 T HN 0.086 nan 8.240 nan 0.000 0.506 328 L N -0.525 120.512 121.223 -0.309 0.000 2.418 328 L HA 0.343 4.693 4.340 0.017 0.000 0.218 328 L C 0.647 177.523 176.870 0.010 0.000 1.125 328 L CA -0.163 54.544 54.840 -0.221 0.000 0.835 328 L CB -0.345 41.522 42.059 -0.321 0.000 0.953 328 L HN 0.277 nan 8.230 nan 0.000 0.454 329 F N 0.614 120.425 119.950 -0.230 0.000 2.602 329 F HA 0.110 4.648 4.527 0.018 0.000 0.385 329 F C 1.568 177.296 175.800 -0.120 0.000 1.063 329 F CA 0.263 58.157 58.000 -0.177 0.000 1.233 329 F CB 0.422 39.321 39.000 -0.169 0.000 1.067 329 F HN 0.225 nan 8.300 nan 0.000 0.564 330 G N 2.203 111.040 108.800 0.061 0.000 2.234 330 G HA2 -0.244 3.727 3.960 0.017 0.000 0.235 330 G HA3 -0.244 3.727 3.960 0.017 0.000 0.235 330 G C 0.324 175.221 174.900 -0.004 0.000 0.997 330 G CA -0.605 44.505 45.100 0.015 0.000 0.623 330 G HN 0.446 nan 8.290 nan 0.000 0.514 331 K N 0.483 120.875 120.400 -0.014 0.000 2.336 331 K HA 0.466 4.797 4.320 0.017 0.000 0.262 331 K C 0.496 177.081 176.600 -0.025 0.000 0.992 331 K CA -0.028 56.242 56.287 -0.028 0.000 0.927 331 K CB 1.298 33.761 32.500 -0.062 0.000 0.956 331 K HN 0.268 nan 8.250 nan 0.000 0.495 332 V N 1.306 121.210 119.914 -0.017 0.000 2.435 332 V HA 0.257 4.387 4.120 0.017 0.000 0.290 332 V C 0.199 176.289 176.094 -0.007 0.000 1.030 332 V CA -1.277 61.016 62.300 -0.011 0.000 0.881 332 V CB 1.365 33.185 31.823 -0.005 0.000 0.983 332 V HN 0.810 nan 8.190 nan 0.000 0.445 333 A N 3.635 126.452 122.820 -0.006 0.000 2.537 333 A HA 0.480 4.811 4.320 0.017 0.000 0.260 333 A C 1.438 179.028 177.584 0.009 0.000 1.082 333 A CA 0.504 52.543 52.037 0.003 0.000 0.765 333 A CB 0.175 19.177 19.000 0.003 0.000 1.019 333 A HN 1.382 nan 8.150 nan 0.000 0.507 334 A N 2.278 125.108 122.820 0.017 0.000 2.067 334 A HA 0.265 4.596 4.320 0.017 0.000 0.217 334 A C 1.149 178.745 177.584 0.019 0.000 1.156 334 A CA 1.441 53.490 52.037 0.020 0.000 0.683 334 A CB -0.847 18.170 19.000 0.029 0.000 0.808 334 A HN 1.629 nan 8.150 nan 0.000 0.455 335 C N -3.443 115.870 119.300 0.021 0.000 3.316 335 C HA 0.532 5.002 4.460 0.017 0.000 0.360 335 C C -0.648 174.353 174.990 0.019 0.000 1.560 335 C CA -1.710 57.319 59.018 0.019 0.000 1.229 335 C CB 0.356 28.109 27.740 0.021 0.000 1.823 335 C HN 0.290 nan 8.230 nan 0.000 0.440 336 N N 0.825 119.535 118.700 0.018 0.000 2.458 336 N HA 0.424 5.175 4.740 0.017 0.000 0.258 336 N C -0.951 174.574 175.510 0.024 0.000 1.219 336 N CA 0.537 53.598 53.050 0.018 0.000 0.902 336 N CB 0.155 38.652 38.487 0.016 0.000 1.076 336 N HN 0.610 nan 8.380 nan 0.000 0.455 337 I N 2.401 122.986 120.570 0.025 0.000 2.418 337 I HA 0.263 4.444 4.170 0.017 0.000 0.287 337 I C 0.352 176.489 176.117 0.034 0.000 1.008 337 I CA -0.814 60.506 61.300 0.034 0.000 1.104 337 I CB 1.528 39.550 38.000 0.037 0.000 1.264 337 I HN 0.118 nan 8.210 nan 0.000 0.438 338 R N 4.780 125.303 120.500 0.037 0.000 2.438 338 R HA 0.235 4.585 4.340 0.017 0.000 0.287 338 R C -0.029 176.298 176.300 0.044 0.000 1.077 338 R CA -0.805 55.317 56.100 0.036 0.000 1.034 338 R CB 0.778 31.098 30.300 0.034 0.000 0.993 338 R HN 0.537 nan 8.270 nan 0.000 0.459 339 K N 0.932 121.356 120.400 0.040 0.000 2.511 339 K HA -0.088 4.242 4.320 0.017 0.000 0.280 339 K C 0.838 177.471 176.600 0.055 0.000 1.008 339 K CA 1.417 57.732 56.287 0.048 0.000 1.050 339 K CB 0.086 32.607 32.500 0.035 0.000 0.889 339 K HN 0.821 nan 8.250 nan 0.000 0.484 340 G N 1.925 110.769 108.800 0.074 0.000 2.241 340 G HA2 -0.298 3.673 3.960 0.017 0.000 0.244 340 G HA3 -0.298 3.673 3.960 0.017 0.000 0.244 340 G C 0.112 175.060 174.900 0.081 0.000 0.998 340 G CA 0.076 45.223 45.100 0.080 0.000 0.621 340 G HN 0.959 nan 8.290 nan 0.000 0.519 341 A N 0.524 123.390 122.820 0.076 0.000 2.388 341 A HA 0.637 4.967 4.320 0.017 0.000 0.257 341 A C 0.625 178.265 177.584 0.093 0.000 1.095 341 A CA 0.166 52.248 52.037 0.075 0.000 0.791 341 A CB 0.263 19.302 19.000 0.065 0.000 1.029 341 A HN 0.533 nan 8.150 nan 0.000 0.489 342 Q N 0.986 120.842 119.800 0.093 0.000 2.330 342 Q HA 0.099 4.449 4.340 0.017 0.000 0.279 342 Q C -0.266 175.814 176.000 0.134 0.000 1.024 342 Q CA 0.001 55.873 55.803 0.114 0.000 0.900 342 Q CB 0.509 29.307 28.738 0.101 0.000 1.221 342 Q HN 0.542 nan 8.270 nan 0.000 0.396 343 I N 3.591 124.267 120.570 0.177 0.000 2.517 343 I HA 0.033 4.213 4.170 0.017 0.000 0.285 343 I C 0.523 176.834 176.117 0.324 0.000 1.106 343 I CA 0.506 61.930 61.300 0.206 0.000 1.402 343 I CB -0.002 38.086 38.000 0.145 0.000 1.399 343 I HN 0.441 nan 8.210 nan 0.000 0.535 344 K N 5.585 126.133 120.400 0.247 0.000 2.095 344 K HA 0.315 4.645 4.320 0.017 0.000 0.252 344 K C 0.915 177.711 176.600 0.327 0.000 0.977 344 K CA -0.829 55.588 56.287 0.217 0.000 0.900 344 K CB 1.702 34.270 32.500 0.113 0.000 1.060 344 K HN 0.315 nan 8.250 nan 0.000 0.449 345 K N 0.347 120.866 120.400 0.200 0.000 2.152 345 K HA -0.153 4.178 4.320 0.017 0.000 0.206 345 K C 1.710 178.410 176.600 0.167 0.000 1.048 345 K CA 2.083 58.496 56.287 0.211 0.000 0.933 345 K CB -0.133 32.376 32.500 0.015 0.000 0.721 345 K HN 0.725 nan 8.250 nan 0.000 0.447 346 T N -1.325 113.295 114.554 0.110 0.000 3.113 346 T HA -0.011 4.349 4.350 0.017 0.000 0.256 346 T C 1.092 175.839 174.700 0.078 0.000 1.131 346 T CA 0.573 62.720 62.100 0.077 0.000 1.074 346 T CB 0.058 68.957 68.868 0.052 0.000 0.944 346 T HN -0.000 nan 8.240 nan 0.000 0.516 347 D N 1.654 122.116 120.400 0.104 0.000 2.347 347 D HA 0.181 4.831 4.640 0.017 0.000 0.213 347 D C 0.900 177.233 176.300 0.055 0.000 0.985 347 D CA 0.301 54.348 54.000 0.077 0.000 0.879 347 D CB 0.155 41.008 40.800 0.087 0.000 0.919 347 D HN 0.678 nan 8.370 nan 0.000 0.526 348 I N -2.052 118.557 120.570 0.066 0.000 2.603 348 I HA 0.373 4.554 4.170 0.017 0.000 0.300 348 I C 0.289 176.430 176.117 0.040 0.000 1.017 348 I CA -0.990 60.330 61.300 0.035 0.000 1.098 348 I CB 2.123 40.126 38.000 0.004 0.000 1.279 348 I HN -0.386 nan 8.210 nan 0.000 0.437 349 E N 0.000 120.214 120.200 0.023 0.000 2.725 349 E HA 0.000 4.360 4.350 0.017 0.000 0.291 349 E CA 0.000 56.413 56.400 0.022 0.000 0.976 349 E CB 0.000 29.708 29.700 0.013 0.000 0.812 349 E HN 0.000 nan 8.360 nan 0.000 0.440