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 3h9m_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLSFTPLHTT SEAFIEKALP WLEDRYFHIA YLNPNGYTAY PQGAFRHYLA DATA SEQUENCE FGSEAAIHVS DATRVFETWN EIKKGYTNEW IFVFASYDGK NSVEQLHTSK DATA SEQUENCE EAGIAFAAAT FFIPEHVWEI QPDGILIHKG SGSSLVTEIQ HAXXXXXXXQ DATA SEQUENCE SDIFVKQVVS KESYFNAFDE LQQIIAQGDA YEINYCIPFT AKGNISPAAT DATA SEQUENCE YQRLNKKTPX PFSVYYKFNT EYILSASPER FIKKTGDTII SQPIKXXXXX DATA SEQUENCE XXXXXXXXXX XXXXGTSEKE QSENTXIVDL VRNDLSRTAV AGSVCVPELS DATA SEQUENCE GLYTFPNVHQ LISTVQSTID PACSSIDVIQ QAFPXGSXTG APKVNVXKFI DATA SEQUENCE DRIESXARGP FSGTVGYXDP HDNFDFNVLI RSIFYNSATQ ELFXEAGSAI DATA SEQUENCE TSYAKAETEY EECLLKITPX IHILN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.622 174.600 0.037 0.000 1.055 2 S CA 0.000 58.221 58.200 0.035 0.000 1.107 2 S CB 0.000 63.214 63.200 0.024 0.000 0.593 3 L N 1.510 122.749 121.223 0.026 0.000 2.375 3 L HA 0.697 5.039 4.340 0.004 0.000 0.268 3 L C 0.498 177.375 176.870 0.011 0.000 1.058 3 L CA -0.640 54.206 54.840 0.010 0.000 0.803 3 L CB 1.606 43.642 42.059 -0.038 0.000 1.212 3 L HN 0.637 nan 8.230 nan 0.000 0.451 4 S N 1.041 116.742 115.700 0.001 0.000 2.508 4 S HA 0.520 4.992 4.470 0.004 0.000 0.284 4 S C -0.958 173.648 174.600 0.011 0.000 1.192 4 S CA -0.438 57.765 58.200 0.004 0.000 1.070 4 S CB 0.461 63.648 63.200 -0.022 0.000 1.004 4 S HN 0.358 nan 8.310 nan 0.000 0.493 5 F N 3.444 123.310 119.950 -0.141 0.000 2.493 5 F HA 0.511 5.040 4.527 0.003 0.000 0.329 5 F C -0.283 175.395 175.800 -0.203 0.000 1.126 5 F CA -0.339 57.553 58.000 -0.180 0.000 0.937 5 F CB 1.802 40.718 39.000 -0.139 0.000 1.146 5 F HN 0.431 nan 8.300 nan 0.000 0.442 6 T N 7.753 121.811 114.554 -0.827 0.000 2.756 6 T HA 0.352 4.704 4.350 0.004 0.000 0.290 6 T C -2.663 171.438 174.700 -0.999 0.000 0.985 6 T CA -1.345 60.325 62.100 -0.717 0.000 0.955 6 T CB 1.108 69.596 68.868 -0.634 0.000 0.930 6 T HN 0.304 nan 8.240 nan 0.000 0.451 7 P HA 0.191 nan 4.420 nan 0.000 0.268 7 P C -0.460 176.421 177.300 -0.698 0.000 1.205 7 P CA -0.272 62.525 63.100 -0.504 0.000 0.771 7 P CB 0.543 32.114 31.700 -0.215 0.000 0.858 8 L N 3.408 124.249 121.223 -0.637 0.000 2.360 8 L HA 0.306 4.648 4.340 0.004 0.000 0.271 8 L C 0.960 177.453 176.870 -0.627 0.000 1.057 8 L CA -0.357 54.124 54.840 -0.600 0.000 0.803 8 L CB 0.712 42.515 42.059 -0.426 0.000 1.207 8 L HN 0.570 nan 8.230 nan 0.000 0.445 9 H N -0.870 118.134 119.070 -0.109 0.000 2.567 9 H HA 0.179 4.737 4.556 0.004 0.000 0.267 9 H C -0.199 175.113 175.328 -0.027 0.000 1.148 9 H CA -0.206 55.810 56.048 -0.053 0.000 1.031 9 H CB 0.603 30.339 29.762 -0.043 0.000 1.691 9 H HN 0.641 nan 8.280 nan 0.000 0.588 10 T N -2.377 112.192 114.554 0.026 0.000 2.838 10 T HA 0.327 4.680 4.350 0.004 0.000 0.292 10 T C 0.442 175.154 174.700 0.020 0.000 1.113 10 T CA -0.746 61.378 62.100 0.039 0.000 1.008 10 T CB 1.594 70.497 68.868 0.057 0.000 1.259 10 T HN 0.117 nan 8.240 nan 0.000 0.520 11 T N -0.193 114.386 114.554 0.043 0.000 2.855 11 T HA 0.227 4.579 4.350 0.004 0.000 0.314 11 T C 1.737 176.482 174.700 0.075 0.000 1.077 11 T CA 0.107 62.239 62.100 0.052 0.000 1.095 11 T CB 0.404 69.311 68.868 0.064 0.000 0.987 11 T HN 1.126 nan 8.240 nan 0.000 0.546 12 S N 0.770 116.522 115.700 0.088 0.000 2.399 12 S HA -0.161 4.311 4.470 0.004 0.000 0.231 12 S C 1.642 176.367 174.600 0.208 0.000 1.022 12 S CA 1.068 59.350 58.200 0.137 0.000 0.983 12 S CB -0.664 62.630 63.200 0.157 0.000 0.803 12 S HN 0.812 nan 8.310 nan 0.000 0.480 13 E N 2.329 122.633 120.200 0.174 0.000 2.051 13 E HA 0.049 4.401 4.350 0.004 0.000 0.192 13 E C 2.400 179.064 176.600 0.106 0.000 0.991 13 E CA 1.353 57.846 56.400 0.156 0.000 0.799 13 E CB -0.739 29.033 29.700 0.121 0.000 0.748 13 E HN 0.687 nan 8.360 nan 0.000 0.449 14 A N 0.217 123.093 122.820 0.092 0.000 1.933 14 A HA -0.163 4.160 4.320 0.004 0.000 0.218 14 A C 2.073 179.687 177.584 0.050 0.000 1.175 14 A CA 1.192 53.264 52.037 0.058 0.000 0.628 14 A CB -0.760 18.274 19.000 0.056 0.000 0.814 14 A HN 0.345 nan 8.150 nan 0.000 0.444 15 F N 0.787 120.705 119.950 -0.053 0.000 2.102 15 F HA -0.167 4.362 4.527 0.003 0.000 0.298 15 F C 1.917 177.654 175.800 -0.104 0.000 1.105 15 F CA 1.597 59.539 58.000 -0.097 0.000 1.239 15 F CB -0.072 38.856 39.000 -0.120 0.000 0.991 15 F HN 0.140 nan 8.300 nan 0.000 0.474 16 I N 0.523 121.044 120.570 -0.081 0.000 2.394 16 I HA -0.189 3.983 4.170 0.004 0.000 0.251 16 I C 2.262 178.222 176.117 -0.262 0.000 1.136 16 I CA 1.135 62.286 61.300 -0.248 0.000 1.425 16 I CB -1.250 36.687 38.000 -0.105 0.000 1.079 16 I HN 0.272 nan 8.210 nan 0.000 0.425 17 E N 1.088 121.205 120.200 -0.139 0.000 2.118 17 E HA -0.223 4.129 4.350 0.004 0.000 0.195 17 E C 2.080 178.581 176.600 -0.164 0.000 0.992 17 E CA 1.160 57.493 56.400 -0.111 0.000 0.804 17 E CB 0.039 29.709 29.700 -0.050 0.000 0.741 17 E HN 0.550 nan 8.360 nan 0.000 0.458 18 K N 0.091 120.349 120.400 -0.237 0.000 2.098 18 K HA 0.045 4.367 4.320 0.004 0.000 0.203 18 K C 2.198 178.604 176.600 -0.323 0.000 1.051 18 K CA 0.772 56.906 56.287 -0.256 0.000 0.957 18 K CB -0.012 32.311 32.500 -0.295 0.000 0.738 18 K HN -0.015 nan 8.250 nan 0.000 0.447 19 A N 1.784 124.276 122.820 -0.547 0.000 1.877 19 A HA -0.113 4.209 4.320 0.004 0.000 0.216 19 A C 2.154 179.545 177.584 -0.321 0.000 1.186 19 A CA 1.205 52.913 52.037 -0.549 0.000 0.620 19 A CB -0.680 17.844 19.000 -0.793 0.000 0.822 19 A HN 0.112 nan 8.150 nan 0.000 0.443 20 L N -0.562 120.438 121.223 -0.371 0.000 1.994 20 L HA -0.110 4.232 4.340 0.004 0.000 0.208 20 L C -0.436 176.278 176.870 -0.259 0.000 1.071 20 L CA 1.529 56.123 54.840 -0.410 0.000 0.745 20 L CB -1.691 39.995 42.059 -0.621 0.000 0.892 20 L HN 0.245 nan 8.230 nan 0.000 0.431 21 P HA -0.206 nan 4.420 nan 0.000 0.217 21 P C 1.271 178.558 177.300 -0.022 0.000 1.150 21 P CA 1.271 64.321 63.100 -0.084 0.000 0.832 21 P CB -0.104 31.559 31.700 -0.062 0.000 0.787 22 W N 0.393 121.578 121.300 -0.192 0.000 2.358 22 W HA -0.134 4.528 4.660 0.003 0.000 0.303 22 W C 1.936 178.361 176.519 -0.156 0.000 1.208 22 W CA 1.356 58.602 57.345 -0.165 0.000 1.274 22 W CB -0.752 28.594 29.460 -0.190 0.000 1.138 22 W HN -0.216 nan 8.180 nan 0.000 0.515 23 L N 0.121 121.403 121.223 0.098 0.000 2.109 23 L HA -0.164 4.178 4.340 0.004 0.000 0.207 23 L C 2.458 179.304 176.870 -0.040 0.000 1.086 23 L CA 1.397 56.225 54.840 -0.020 0.000 0.760 23 L CB -0.955 40.958 42.059 -0.244 0.000 0.910 23 L HN -0.014 nan 8.230 nan 0.000 0.437 24 E N 0.291 120.470 120.200 -0.034 0.000 2.130 24 E HA -0.259 4.093 4.350 0.004 0.000 0.196 24 E C 1.367 177.935 176.600 -0.053 0.000 0.998 24 E CA 1.533 57.951 56.400 0.029 0.000 0.806 24 E CB -0.084 29.654 29.700 0.063 0.000 0.738 24 E HN 0.505 nan 8.360 nan 0.000 0.459 25 D N -0.723 119.587 120.400 -0.150 0.000 2.347 25 D HA -0.014 4.628 4.640 0.004 0.000 0.215 25 D C 1.434 177.543 176.300 -0.319 0.000 0.976 25 D CA 0.636 54.507 54.000 -0.216 0.000 0.884 25 D CB 0.146 40.793 40.800 -0.255 0.000 0.915 25 D HN 0.097 nan 8.370 nan 0.000 0.526 26 R N -1.549 118.719 120.500 -0.386 0.000 2.453 26 R HA 0.165 4.507 4.340 0.004 0.000 0.233 26 R C -0.245 175.616 176.300 -0.731 0.000 0.895 26 R CA 0.005 55.744 56.100 -0.601 0.000 1.028 26 R CB 1.038 30.821 30.300 -0.861 0.000 1.255 26 R HN 0.060 nan 8.270 nan 0.000 0.571 27 Y N -2.591 117.571 120.300 -0.231 0.000 2.545 27 Y HA 0.415 4.967 4.550 0.004 0.000 0.348 27 Y C 0.568 176.280 175.900 -0.314 0.000 1.002 27 Y CA -1.015 56.961 58.100 -0.207 0.000 1.039 27 Y CB 1.318 39.712 38.460 -0.110 0.000 1.271 27 Y HN -0.119 nan 8.280 nan 0.000 0.467 28 F N -0.556 119.198 119.950 -0.327 0.000 2.721 28 F HA 0.351 4.880 4.527 0.004 0.000 0.301 28 F C -0.314 174.794 175.800 -1.153 0.000 1.096 28 F CA 0.129 57.710 58.000 -0.699 0.000 1.308 28 F CB -0.663 37.857 39.000 -0.799 0.000 1.086 28 F HN 0.696 nan 8.300 nan 0.000 0.587 29 H N -0.248 118.477 119.070 -0.575 0.000 2.823 29 H HA 0.725 5.283 4.556 0.004 0.000 0.332 29 H C -1.189 173.730 175.328 -0.681 0.000 0.980 29 H CA -0.583 54.852 56.048 -1.022 0.000 1.286 29 H CB 1.821 30.625 29.762 -1.598 0.000 1.541 29 H HN 0.301 nan 8.280 nan 0.000 0.521 30 I N 2.072 122.394 120.570 -0.414 0.000 2.607 30 I HA 0.629 4.801 4.170 0.004 0.000 0.290 30 I C -0.813 175.357 176.117 0.087 0.000 1.129 30 I CA -0.899 60.369 61.300 -0.053 0.000 1.042 30 I CB 2.138 40.173 38.000 0.059 0.000 1.242 30 I HN 0.654 nan 8.210 nan 0.000 0.421 31 A N 5.283 128.238 122.820 0.225 0.000 2.353 31 A HA 0.686 5.009 4.320 0.004 0.000 0.299 31 A C -1.841 175.893 177.584 0.250 0.000 1.089 31 A CA -0.400 51.805 52.037 0.279 0.000 0.736 31 A CB 0.976 20.162 19.000 0.309 0.000 1.195 31 A HN 0.606 nan 8.150 nan 0.000 0.447 32 Y N 3.740 124.152 120.300 0.188 0.000 2.326 32 Y HA 0.643 5.195 4.550 0.004 0.000 0.331 32 Y C -1.349 174.647 175.900 0.159 0.000 0.962 32 Y CA -1.364 56.833 58.100 0.161 0.000 1.167 32 Y CB 1.186 39.730 38.460 0.139 0.000 1.148 32 Y HN 0.562 nan 8.280 nan 0.000 0.463 33 L N 6.460 127.528 121.223 -0.257 0.000 2.287 33 L HA 0.449 4.791 4.340 0.004 0.000 0.287 33 L C -0.599 175.995 176.870 -0.460 0.000 1.022 33 L CA -0.753 53.876 54.840 -0.352 0.000 0.814 33 L CB 1.360 43.088 42.059 -0.552 0.000 1.217 33 L HN 0.594 nan 8.230 nan 0.000 0.420 34 N N 5.225 123.710 118.700 -0.357 0.000 2.531 34 N HA 0.337 5.080 4.740 0.004 0.000 0.268 34 N C -2.066 173.294 175.510 -0.251 0.000 1.023 34 N CA -1.987 50.805 53.050 -0.430 0.000 0.896 34 N CB 2.200 40.493 38.487 -0.322 0.000 1.233 34 N HN 0.215 nan 8.380 nan 0.000 0.512 35 P HA 0.043 nan 4.420 nan 0.000 0.241 35 P C -0.738 176.479 177.300 -0.138 0.000 1.191 35 P CA 0.446 63.368 63.100 -0.296 0.000 0.771 35 P CB -0.105 31.442 31.700 -0.254 0.000 0.929 36 N N -0.450 118.181 118.700 -0.114 0.000 2.721 36 N HA -0.181 4.561 4.740 0.004 0.000 0.249 36 N C 0.799 176.349 175.510 0.067 0.000 1.072 36 N CA 0.526 53.602 53.050 0.042 0.000 0.710 36 N CB -1.732 36.848 38.487 0.156 0.000 0.993 36 N HN 0.343 nan 8.380 nan 0.000 0.547 37 G N -1.408 107.395 108.800 0.005 0.000 2.203 37 G HA2 -0.389 3.573 3.960 0.004 0.000 0.263 37 G HA3 -0.389 3.573 3.960 0.004 0.000 0.263 37 G C -0.039 174.837 174.900 -0.041 0.000 1.012 37 G CA 0.384 45.480 45.100 -0.008 0.000 0.749 37 G HN 0.632 nan 8.290 nan 0.000 0.512 38 Y N 1.446 121.668 120.300 -0.130 0.000 2.734 38 Y HA 0.247 4.799 4.550 0.003 0.000 0.353 38 Y C 2.241 178.138 175.900 -0.006 0.000 1.244 38 Y CA 0.701 58.703 58.100 -0.163 0.000 1.950 38 Y CB -0.043 38.143 38.460 -0.457 0.000 2.028 38 Y HN 0.196 nan 8.280 nan 0.000 0.421 39 T N -0.343 114.306 114.554 0.158 0.000 2.995 39 T HA -0.128 4.224 4.350 0.004 0.000 0.269 39 T C 1.899 176.733 174.700 0.224 0.000 1.091 39 T CA 1.161 63.355 62.100 0.157 0.000 1.128 39 T CB 0.101 69.037 68.868 0.113 0.000 0.891 39 T HN 0.610 nan 8.240 nan 0.000 0.492 40 A N -0.078 122.950 122.820 0.347 0.000 2.307 40 A HA 0.316 4.638 4.320 0.004 0.000 0.218 40 A C 0.353 178.194 177.584 0.428 0.000 1.228 40 A CA -0.503 51.759 52.037 0.376 0.000 0.857 40 A CB -0.582 18.630 19.000 0.353 0.000 0.897 40 A HN 0.499 nan 8.150 nan 0.000 0.495 41 Y N 2.207 122.682 120.300 0.292 0.000 2.610 41 Y HA 0.215 4.767 4.550 0.004 0.000 0.332 41 Y C -1.974 173.904 175.900 -0.037 0.000 1.201 41 Y CA -1.774 56.394 58.100 0.115 0.000 1.465 41 Y CB 0.568 38.999 38.460 -0.047 0.000 1.283 41 Y HN 0.172 nan 8.280 nan 0.000 0.563 42 P HA -0.069 nan 4.420 nan 0.000 0.267 42 P C -0.874 176.454 177.300 0.046 0.000 1.209 42 P CA 0.406 63.342 63.100 -0.274 0.000 0.763 42 P CB 0.959 32.373 31.700 -0.478 0.000 0.816 43 Q N 0.409 120.268 119.800 0.099 0.000 2.374 43 Q HA -0.199 4.143 4.340 0.004 0.000 0.218 43 Q C 0.726 176.834 176.000 0.180 0.000 0.691 43 Q CA 1.554 57.436 55.803 0.133 0.000 1.340 43 Q CB -2.616 26.196 28.738 0.123 0.000 1.498 43 Q HN 1.048 nan 8.270 nan 0.000 0.739 44 G N -0.553 108.377 108.800 0.217 0.000 2.705 44 G HA2 0.206 4.168 3.960 0.004 0.000 0.686 44 G HA3 0.206 4.168 3.960 0.004 0.000 0.686 44 G C 0.003 175.005 174.900 0.171 0.000 1.285 44 G CA 0.151 45.365 45.100 0.191 0.000 0.800 44 G HN 0.958 nan 8.290 nan 0.000 0.611 45 A N 1.545 124.332 122.820 -0.055 0.000 2.275 45 A HA 0.806 5.129 4.320 0.004 0.000 0.282 45 A C 0.555 177.936 177.584 -0.338 0.000 1.275 45 A CA -0.303 51.386 52.037 -0.580 0.000 0.842 45 A CB 0.144 18.735 19.000 -0.681 0.000 1.280 45 A HN 1.499 nan 8.150 nan 0.000 0.508 46 F N 1.000 120.524 119.950 -0.710 0.000 2.602 46 F HA 0.099 4.628 4.527 0.004 0.000 0.367 46 F C 1.551 177.240 175.800 -0.186 0.000 1.126 46 F CA 0.133 57.999 58.000 -0.223 0.000 1.321 46 F CB 0.154 39.034 39.000 -0.200 0.000 1.094 46 F HN 0.379 nan 8.300 nan 0.000 0.594 47 R N 2.125 122.661 120.500 0.060 0.000 2.638 47 R HA -0.100 4.242 4.340 0.004 0.000 0.268 47 R C -0.068 176.016 176.300 -0.360 0.000 1.006 47 R CA 0.087 55.975 56.100 -0.353 0.000 1.088 47 R CB -0.208 29.462 30.300 -1.050 0.000 0.950 47 R HN 0.702 nan 8.270 nan 0.000 0.419 48 H N 3.184 122.053 119.070 -0.335 0.000 2.882 48 H HA 0.132 4.690 4.556 0.004 0.000 0.258 48 H C -0.759 174.583 175.328 0.024 0.000 1.579 48 H CA -0.359 55.617 56.048 -0.120 0.000 1.340 48 H CB -0.088 29.688 29.762 0.024 0.000 1.645 48 H HN 0.273 nan 8.280 nan 0.000 0.541 49 Y N 2.841 123.230 120.300 0.148 0.000 2.409 49 Y HA 0.257 4.809 4.550 0.004 0.000 0.339 49 Y C -0.516 175.486 175.900 0.169 0.000 1.033 49 Y CA -1.338 56.809 58.100 0.079 0.000 1.094 49 Y CB 1.551 39.998 38.460 -0.022 0.000 1.210 49 Y HN 0.459 nan 8.280 nan 0.000 0.456 50 L N 3.230 124.645 121.223 0.321 0.000 2.372 50 L HA 0.883 5.225 4.340 0.004 0.000 0.273 50 L C -0.966 175.843 176.870 -0.102 0.000 0.989 50 L CA -0.685 54.294 54.840 0.232 0.000 0.841 50 L CB 0.819 43.066 42.059 0.313 0.000 1.225 50 L HN 0.635 nan 8.230 nan 0.000 0.414 51 A N 5.110 127.762 122.820 -0.279 0.000 2.355 51 A HA 0.919 5.241 4.320 0.004 0.000 0.317 51 A C -1.219 176.239 177.584 -0.211 0.000 1.094 51 A CA -0.386 51.299 52.037 -0.586 0.000 0.764 51 A CB 0.807 18.978 19.000 -1.381 0.000 1.230 51 A HN 0.822 nan 8.150 nan 0.000 0.448 52 F N -0.247 119.485 119.950 -0.364 0.000 2.713 52 F HA 0.798 5.327 4.527 0.004 0.000 0.311 52 F C 0.319 175.942 175.800 -0.294 0.000 1.141 52 F CA -0.361 57.440 58.000 -0.332 0.000 0.939 52 F CB 0.586 39.236 39.000 -0.584 0.000 1.325 52 F HN 1.947 nan 8.300 nan 0.000 0.453 53 G N 1.149 109.919 108.800 -0.051 0.000 2.877 53 G HA2 0.445 4.407 3.960 0.004 0.000 0.279 53 G HA3 0.445 4.407 3.960 0.004 0.000 0.279 53 G C -0.774 174.157 174.900 0.051 0.000 1.431 53 G CA -0.284 44.880 45.100 0.106 0.000 0.883 53 G HN 2.565 nan 8.290 nan 0.000 0.547 54 S N -1.649 114.080 115.700 0.047 0.000 2.537 54 S HA 0.683 5.155 4.470 0.004 0.000 0.271 54 S C 0.321 174.903 174.600 -0.031 0.000 1.148 54 S CA 0.423 58.614 58.200 -0.013 0.000 0.868 54 S CB 1.907 64.979 63.200 -0.213 0.000 1.115 54 S HN 1.638 nan 8.310 nan 0.000 0.461 55 E N 1.112 121.285 120.200 -0.045 0.000 2.452 55 E HA 0.533 4.885 4.350 0.004 0.000 0.197 55 E C 0.462 177.051 176.600 -0.018 0.000 1.022 55 E CA 0.065 56.453 56.400 -0.020 0.000 0.890 55 E CB 0.481 30.183 29.700 0.003 0.000 0.918 55 E HN 0.934 nan 8.360 nan 0.000 0.496 56 A N 0.633 123.404 122.820 -0.081 0.000 2.517 56 A HA 0.750 5.073 4.320 0.004 0.000 0.297 56 A C -1.406 176.143 177.584 -0.058 0.000 1.050 56 A CA -0.276 51.727 52.037 -0.056 0.000 0.694 56 A CB 1.962 20.902 19.000 -0.100 0.000 1.277 56 A HN 0.300 nan 8.150 nan 0.000 0.400 57 A N 1.600 124.416 122.820 -0.007 0.000 2.520 57 A HA 0.823 5.145 4.320 0.004 0.000 0.298 57 A C -1.259 176.471 177.584 0.243 0.000 1.051 57 A CA -0.302 51.776 52.037 0.068 0.000 0.690 57 A CB 0.966 19.764 19.000 -0.337 0.000 1.281 57 A HN 0.949 nan 8.150 nan 0.000 0.402 58 I N 2.598 123.415 120.570 0.411 0.000 2.569 58 I HA 0.318 4.490 4.170 0.004 0.000 0.290 58 I C -0.909 175.417 176.117 0.348 0.000 1.088 58 I CA -0.461 61.044 61.300 0.342 0.000 1.047 58 I CB 2.224 40.371 38.000 0.244 0.000 1.237 58 I HN 0.808 nan 8.210 nan 0.000 0.421 59 H N 6.497 125.668 119.070 0.168 0.000 2.551 59 H HA 0.495 5.053 4.556 0.004 0.000 0.321 59 H C -1.622 173.722 175.328 0.028 0.000 1.028 59 H CA -0.446 55.604 56.048 0.004 0.000 1.215 59 H CB 1.780 31.591 29.762 0.082 0.000 1.414 59 H HN 0.274 nan 8.280 nan 0.000 0.480 60 V N 5.463 125.283 119.914 -0.157 0.000 2.394 60 V HA 0.053 4.176 4.120 0.004 0.000 0.282 60 V C 1.207 177.231 176.094 -0.116 0.000 1.031 60 V CA 0.078 62.344 62.300 -0.056 0.000 0.881 60 V CB 1.399 33.209 31.823 -0.022 0.000 0.982 60 V HN 0.900 nan 8.190 nan 0.000 0.451 61 S N 1.615 117.326 115.700 0.018 0.000 2.497 61 S HA 0.082 4.554 4.470 0.004 0.000 0.218 61 S C 0.559 175.173 174.600 0.022 0.000 1.023 61 S CA -0.048 58.176 58.200 0.039 0.000 0.913 61 S CB 0.147 63.413 63.200 0.110 0.000 0.800 61 S HN 0.703 nan 8.310 nan 0.000 0.505 62 D N 1.946 122.356 120.400 0.017 0.000 2.380 62 D HA 0.572 5.214 4.640 0.004 0.000 0.230 62 D C 0.922 177.220 176.300 -0.002 0.000 1.154 62 D CA -0.119 53.890 54.000 0.016 0.000 0.859 62 D CB 1.364 42.178 40.800 0.022 0.000 1.045 62 D HN 0.197 nan 8.370 nan 0.000 0.495 63 A N 2.939 125.758 122.820 -0.002 0.000 2.216 63 A HA -0.107 4.215 4.320 0.004 0.000 0.214 63 A C 1.821 179.401 177.584 -0.008 0.000 1.160 63 A CA 1.559 53.586 52.037 -0.016 0.000 0.725 63 A CB -0.523 18.476 19.000 -0.002 0.000 0.784 63 A HN 0.628 nan 8.150 nan 0.000 0.472 64 T N -3.871 110.684 114.554 0.002 0.000 3.100 64 T HA 0.123 4.475 4.350 0.004 0.000 0.253 64 T C 1.288 176.002 174.700 0.023 0.000 1.118 64 T CA 0.402 62.507 62.100 0.009 0.000 1.058 64 T CB -0.149 68.720 68.868 0.001 0.000 0.953 64 T HN 0.497 nan 8.240 nan 0.000 0.515 65 R N 0.298 120.805 120.500 0.012 0.000 2.509 65 R HA 0.373 4.715 4.340 0.004 0.000 0.300 65 R C 1.364 177.663 176.300 -0.002 0.000 0.985 65 R CA -0.116 55.992 56.100 0.014 0.000 1.092 65 R CB 0.330 30.636 30.300 0.010 0.000 1.237 65 R HN 0.226 nan 8.270 nan 0.000 0.546 66 V N 0.299 120.187 119.914 -0.043 0.000 2.261 66 V HA -0.232 3.891 4.120 0.004 0.000 0.246 66 V C 1.595 177.582 176.094 -0.178 0.000 1.047 66 V CA 1.963 64.163 62.300 -0.167 0.000 1.015 66 V CB -0.337 31.242 31.823 -0.406 0.000 0.642 66 V HN 0.215 nan 8.190 nan 0.000 0.446 67 F N 0.043 120.033 119.950 0.067 0.000 2.416 67 F HA 0.021 4.550 4.527 0.003 0.000 0.296 67 F C 2.371 178.186 175.800 0.025 0.000 1.099 67 F CA 1.210 59.251 58.000 0.069 0.000 1.427 67 F CB -0.326 38.645 39.000 -0.050 0.000 1.079 67 F HN 0.163 nan 8.300 nan 0.000 0.536 68 E N 0.278 120.555 120.200 0.128 0.000 2.058 68 E HA -0.201 4.151 4.350 0.004 0.000 0.194 68 E C 1.933 178.529 176.600 -0.006 0.000 0.997 68 E CA 2.108 58.538 56.400 0.049 0.000 0.801 68 E CB -0.102 29.615 29.700 0.029 0.000 0.746 68 E HN 0.258 nan 8.360 nan 0.000 0.450 69 T N 0.350 114.867 114.554 -0.061 0.000 2.746 69 T HA -0.179 4.174 4.350 0.004 0.000 0.267 69 T C 1.169 175.638 174.700 -0.385 0.000 1.039 69 T CA 1.088 63.062 62.100 -0.210 0.000 1.142 69 T CB -0.444 68.282 68.868 -0.236 0.000 0.866 69 T HN 0.387 nan 8.240 nan 0.000 0.444 70 W N 2.648 123.601 121.300 -0.578 0.000 2.335 70 W HA -0.113 4.549 4.660 0.003 0.000 0.311 70 W C 1.809 178.178 176.519 -0.251 0.000 1.213 70 W CA 1.013 58.037 57.345 -0.536 0.000 1.274 70 W CB -1.164 28.192 29.460 -0.172 0.000 1.148 70 W HN 0.330 nan 8.180 nan 0.000 0.498 71 N N -0.174 118.596 118.700 0.117 0.000 2.120 71 N HA -0.198 4.545 4.740 0.004 0.000 0.188 71 N C 1.622 177.145 175.510 0.021 0.000 1.024 71 N CA 2.083 55.158 53.050 0.041 0.000 0.852 71 N CB -0.379 38.114 38.487 0.010 0.000 1.003 71 N HN 0.226 nan 8.380 nan 0.000 0.424 72 E N 0.290 120.480 120.200 -0.016 0.000 2.077 72 E HA -0.119 4.234 4.350 0.004 0.000 0.193 72 E C 1.786 178.388 176.600 0.004 0.000 0.989 72 E CA 0.838 57.226 56.400 -0.019 0.000 0.800 72 E CB -0.019 29.658 29.700 -0.038 0.000 0.746 72 E HN 0.412 nan 8.360 nan 0.000 0.452 73 I N 0.925 121.482 120.570 -0.022 0.000 2.353 73 I HA -0.221 3.951 4.170 0.004 0.000 0.248 73 I C 2.394 178.622 176.117 0.184 0.000 1.119 73 I CA 0.821 62.165 61.300 0.074 0.000 1.417 73 I CB -0.089 37.863 38.000 -0.081 0.000 1.078 73 I HN -0.030 nan 8.210 nan 0.000 0.421 74 K N 2.032 122.526 120.400 0.156 0.000 2.097 74 K HA -0.185 4.137 4.320 0.004 0.000 0.206 74 K C 2.282 178.944 176.600 0.104 0.000 1.049 74 K CA 2.233 58.624 56.287 0.172 0.000 0.933 74 K CB -0.415 32.188 32.500 0.172 0.000 0.717 74 K HN 0.179 nan 8.250 nan 0.000 0.442 75 K N 0.062 120.496 120.400 0.056 0.000 2.097 75 K HA -0.001 4.321 4.320 0.004 0.000 0.206 75 K C 2.360 178.943 176.600 -0.028 0.000 1.049 75 K CA 1.724 58.017 56.287 0.010 0.000 0.933 75 K CB -1.569 30.927 32.500 -0.006 0.000 0.717 75 K HN 0.473 nan 8.250 nan 0.000 0.442 76 G N -1.608 107.169 108.800 -0.037 0.000 2.511 76 G HA2 0.124 4.086 3.960 0.004 0.000 0.217 76 G HA3 0.124 4.086 3.960 0.004 0.000 0.217 76 G C 0.307 174.932 174.900 -0.459 0.000 1.133 76 G CA 0.584 45.549 45.100 -0.225 0.000 0.792 76 G HN 0.548 nan 8.290 nan 0.000 0.539 77 Y N 1.471 121.781 120.300 0.016 0.000 2.511 77 Y HA 0.317 4.870 4.550 0.004 0.000 0.356 77 Y C 0.540 176.449 175.900 0.015 0.000 1.002 77 Y CA -1.266 56.847 58.100 0.022 0.000 1.127 77 Y CB 0.158 38.641 38.460 0.039 0.000 1.137 77 Y HN 0.048 nan 8.280 nan 0.000 0.652 78 T N -2.543 112.055 114.554 0.072 0.000 2.913 78 T HA 0.217 4.569 4.350 0.004 0.000 0.297 78 T C 0.485 175.197 174.700 0.021 0.000 1.029 78 T CA -0.328 61.795 62.100 0.039 0.000 1.104 78 T CB 0.461 69.331 68.868 0.003 0.000 0.964 78 T HN 0.678 nan 8.240 nan 0.000 0.532 79 N N -0.392 118.294 118.700 -0.025 0.000 2.740 79 N HA -0.170 4.572 4.740 0.004 0.000 0.248 79 N C -0.696 174.760 175.510 -0.091 0.000 1.062 79 N CA 0.829 53.824 53.050 -0.092 0.000 0.704 79 N CB -0.817 37.624 38.487 -0.077 0.000 0.968 79 N HN 0.879 nan 8.380 nan 0.000 0.547 80 E N -0.468 119.694 120.200 -0.064 0.000 2.393 80 E HA 0.536 4.888 4.350 0.004 0.000 0.273 80 E C -1.395 175.158 176.600 -0.079 0.000 0.918 80 E CA -0.739 55.656 56.400 -0.008 0.000 0.773 80 E CB 0.836 30.633 29.700 0.163 0.000 1.275 80 E HN 0.228 nan 8.360 nan 0.000 0.451 81 W N 2.875 124.175 121.300 -0.000 0.000 2.266 81 W HA 0.477 5.139 4.660 0.003 0.000 0.317 81 W C -0.098 176.406 176.519 -0.026 0.000 1.310 81 W CA -0.074 57.262 57.345 -0.016 0.000 1.207 81 W CB 0.496 29.961 29.460 0.008 0.000 1.199 81 W HN 0.253 nan 8.180 nan 0.000 0.544 82 I N 3.983 124.651 120.570 0.163 0.000 2.478 82 I HA 0.296 4.468 4.170 0.004 0.000 0.287 82 I C -1.044 175.028 176.117 -0.076 0.000 1.042 82 I CA -0.968 60.376 61.300 0.073 0.000 1.067 82 I CB 1.086 39.162 38.000 0.127 0.000 1.233 82 I HN 0.096 nan 8.210 nan 0.000 0.431 83 F N 5.570 125.377 119.950 -0.239 0.000 2.420 83 F HA 0.637 5.166 4.527 0.003 0.000 0.342 83 F C 0.033 175.772 175.800 -0.101 0.000 1.113 83 F CA -0.689 57.172 58.000 -0.231 0.000 1.059 83 F CB 1.869 40.517 39.000 -0.587 0.000 1.128 83 F HN 0.007 nan 8.300 nan 0.000 0.475 84 V N 4.414 124.382 119.914 0.090 0.000 2.709 84 V HA 0.414 4.536 4.120 0.004 0.000 0.308 84 V C -1.236 174.870 176.094 0.021 0.000 1.062 84 V CA -1.001 61.200 62.300 -0.164 0.000 0.901 84 V CB 2.132 33.697 31.823 -0.431 0.000 1.003 84 V HN 0.510 nan 8.190 nan 0.000 0.425 85 F N 3.954 123.701 119.950 -0.339 0.000 2.507 85 F HA 0.884 5.413 4.527 0.003 0.000 0.325 85 F C -0.119 175.401 175.800 -0.468 0.000 1.116 85 F CA -0.870 56.956 58.000 -0.290 0.000 0.930 85 F CB 1.510 40.316 39.000 -0.324 0.000 1.146 85 F HN 0.618 nan 8.300 nan 0.000 0.447 86 A N 4.484 126.609 122.820 -1.158 0.000 2.335 86 A HA 0.609 4.932 4.320 0.004 0.000 0.304 86 A C -0.476 176.476 177.584 -1.053 0.000 1.118 86 A CA -0.266 51.048 52.037 -1.204 0.000 0.757 86 A CB 0.621 19.068 19.000 -0.923 0.000 1.188 86 A HN 1.067 nan 8.150 nan 0.000 0.460 87 S N 1.868 116.975 115.700 -0.988 0.000 2.589 87 S HA 0.165 4.638 4.470 0.004 0.000 0.265 87 S C 0.896 175.564 174.600 0.114 0.000 1.342 87 S CA 0.217 58.260 58.200 -0.262 0.000 1.005 87 S CB 0.097 63.280 63.200 -0.029 0.000 0.909 87 S HN 0.994 nan 8.310 nan 0.000 0.555 88 Y N 1.173 121.500 120.300 0.044 0.000 2.256 88 Y HA -0.150 4.403 4.550 0.004 0.000 0.288 88 Y C 1.670 177.609 175.900 0.064 0.000 1.155 88 Y CA 2.186 60.286 58.100 0.000 0.000 1.203 88 Y CB -0.418 38.005 38.460 -0.063 0.000 0.980 88 Y HN 0.727 nan 8.280 nan 0.000 0.530 89 D N -0.282 120.190 120.400 0.119 0.000 2.378 89 D HA -0.102 4.540 4.640 0.004 0.000 0.222 89 D C 2.138 178.443 176.300 0.009 0.000 0.980 89 D CA 1.079 55.101 54.000 0.037 0.000 0.907 89 D CB -0.493 40.355 40.800 0.078 0.000 0.899 89 D HN 0.585 nan 8.370 nan 0.000 0.527 90 G N 2.067 110.908 108.800 0.068 0.000 2.527 90 G HA2 -0.294 3.668 3.960 0.004 0.000 0.219 90 G HA3 -0.294 3.668 3.960 0.004 0.000 0.219 90 G C 1.566 176.617 174.900 0.251 0.000 1.117 90 G CA 0.761 45.922 45.100 0.101 0.000 0.759 90 G HN 0.404 nan 8.290 nan 0.000 0.556 91 K N 0.495 120.960 120.400 0.108 0.000 2.160 91 K HA -0.148 4.174 4.320 0.004 0.000 0.206 91 K C 1.529 178.109 176.600 -0.033 0.000 1.047 91 K CA 1.438 57.697 56.287 -0.046 0.000 0.930 91 K CB -0.312 31.975 32.500 -0.354 0.000 0.720 91 K HN 0.122 nan 8.250 nan 0.000 0.450 92 N N 0.655 119.336 118.700 -0.032 0.000 2.550 92 N HA -0.020 4.722 4.740 0.004 0.000 0.186 92 N C 0.682 176.180 175.510 -0.020 0.000 1.110 92 N CA 0.726 53.739 53.050 -0.061 0.000 0.912 92 N CB 0.314 38.764 38.487 -0.063 0.000 0.968 92 N HN 0.241 nan 8.380 nan 0.000 0.448 93 S N -0.756 114.983 115.700 0.064 0.000 2.535 93 S HA 0.152 4.624 4.470 0.004 0.000 0.214 93 S C 1.769 176.424 174.600 0.092 0.000 0.980 93 S CA -0.186 58.092 58.200 0.129 0.000 0.907 93 S CB 0.709 64.087 63.200 0.296 0.000 0.790 93 S HN 0.065 nan 8.310 nan 0.000 0.510 94 V N 0.449 120.379 119.914 0.026 0.000 2.908 94 V HA 0.239 4.362 4.120 0.004 0.000 0.240 94 V C 0.590 176.631 176.094 -0.089 0.000 1.117 94 V CA 0.654 62.904 62.300 -0.084 0.000 1.133 94 V CB 0.090 31.862 31.823 -0.085 0.000 0.857 94 V HN 0.222 nan 8.190 nan 0.000 0.478 95 E N -0.129 120.021 120.200 -0.083 0.000 2.410 95 E HA 0.507 4.859 4.350 0.004 0.000 0.269 95 E C -0.279 176.252 176.600 -0.115 0.000 0.937 95 E CA -0.355 55.987 56.400 -0.097 0.000 0.793 95 E CB 1.207 30.843 29.700 -0.106 0.000 1.314 95 E HN 0.175 nan 8.360 nan 0.000 0.447 96 Q N 1.391 121.121 119.800 -0.115 0.000 2.641 96 Q HA 0.443 4.785 4.340 0.004 0.000 0.225 96 Q C -0.272 175.598 176.000 -0.217 0.000 1.309 96 Q CA 0.321 56.033 55.803 -0.151 0.000 0.935 96 Q CB -0.897 27.791 28.738 -0.083 0.000 1.557 96 Q HN 0.327 nan 8.270 nan 0.000 0.563 97 L N 0.793 121.821 121.223 -0.326 0.000 2.327 97 L HA 0.726 5.068 4.340 0.004 0.000 0.258 97 L C -0.273 176.271 176.870 -0.545 0.000 1.024 97 L CA -1.403 53.254 54.840 -0.305 0.000 0.825 97 L CB 2.520 44.484 42.059 -0.158 0.000 1.386 97 L HN 0.677 nan 8.230 nan 0.000 0.417 98 H N -0.532 118.534 119.070 -0.006 0.000 2.894 98 H HA 0.432 4.990 4.556 0.003 0.000 0.368 98 H C -1.235 174.106 175.328 0.022 0.000 1.181 98 H CA -0.711 55.342 56.048 0.008 0.000 1.146 98 H CB 2.461 32.228 29.762 0.009 0.000 1.839 98 H HN 0.371 nan 8.280 nan 0.000 0.557 99 T N 1.368 116.015 114.554 0.156 0.000 2.842 99 T HA 0.103 4.455 4.350 0.004 0.000 0.308 99 T C 1.142 175.904 174.700 0.103 0.000 1.041 99 T CA -0.554 61.616 62.100 0.117 0.000 0.964 99 T CB 0.732 69.659 68.868 0.097 0.000 0.972 99 T HN 0.660 nan 8.240 nan 0.000 0.460 100 S N 2.508 118.264 115.700 0.092 0.000 2.501 100 S HA 0.161 4.633 4.470 0.004 0.000 0.220 100 S C 0.753 175.384 174.600 0.051 0.000 0.997 100 S CA 0.028 58.267 58.200 0.064 0.000 0.919 100 S CB 0.150 63.384 63.200 0.056 0.000 0.778 100 S HN 0.380 nan 8.310 nan 0.000 0.523 101 K N 1.419 121.853 120.400 0.056 0.000 2.238 101 K HA 0.463 4.785 4.320 0.004 0.000 0.239 101 K C -0.309 176.311 176.600 0.033 0.000 0.987 101 K CA -0.682 55.632 56.287 0.044 0.000 0.857 101 K CB 0.673 33.203 32.500 0.050 0.000 1.154 101 K HN 0.113 nan 8.250 nan 0.000 0.439 102 E N 0.769 120.982 120.200 0.022 0.000 2.398 102 E HA 0.181 4.533 4.350 0.004 0.000 0.263 102 E C -0.154 176.434 176.600 -0.021 0.000 1.046 102 E CA -0.074 56.330 56.400 0.005 0.000 0.908 102 E CB 0.936 30.639 29.700 0.006 0.000 0.963 102 E HN 0.617 nan 8.360 nan 0.000 0.431 103 A N 1.282 124.069 122.820 -0.054 0.000 2.313 103 A HA 0.458 4.780 4.320 0.004 0.000 0.261 103 A C 1.192 178.647 177.584 -0.215 0.000 1.090 103 A CA 0.240 52.185 52.037 -0.154 0.000 0.807 103 A CB 0.402 19.305 19.000 -0.161 0.000 1.055 103 A HN 0.627 nan 8.150 nan 0.000 0.492 104 G N -0.996 107.512 108.800 -0.488 0.000 3.042 104 G HA2 0.415 4.377 3.960 0.004 0.000 0.212 104 G HA3 0.415 4.377 3.960 0.004 0.000 0.212 104 G C 0.124 174.812 174.900 -0.352 0.000 1.166 104 G CA 0.626 45.474 45.100 -0.420 0.000 0.767 104 G HN 0.736 nan 8.290 nan 0.000 0.546 105 I N -0.679 119.667 120.570 -0.374 0.000 2.787 105 I HA 0.569 4.741 4.170 0.004 0.000 0.294 105 I C -1.022 175.091 176.117 -0.006 0.000 1.365 105 I CA -1.269 59.958 61.300 -0.121 0.000 1.029 105 I CB 1.886 39.834 38.000 -0.086 0.000 1.313 105 I HN -0.019 nan 8.210 nan 0.000 0.431 106 A N 6.459 129.336 122.820 0.094 0.000 2.444 106 A HA 0.606 4.928 4.320 0.004 0.000 0.273 106 A C -1.168 176.582 177.584 0.276 0.000 1.136 106 A CA 0.538 52.654 52.037 0.131 0.000 0.799 106 A CB -0.313 18.739 19.000 0.087 0.000 1.081 106 A HN 0.556 nan 8.150 nan 0.000 0.509 107 F N 0.906 120.874 119.950 0.030 0.000 2.703 107 F HA 0.525 5.054 4.527 0.004 0.000 0.308 107 F C 0.352 176.189 175.800 0.062 0.000 1.126 107 F CA -0.078 57.953 58.000 0.050 0.000 0.959 107 F CB 1.415 40.409 39.000 -0.010 0.000 1.297 107 F HN 0.824 nan 8.300 nan 0.000 0.441 108 A N 1.785 124.595 122.820 -0.016 0.000 2.507 108 A HA 0.469 4.791 4.320 0.004 0.000 0.235 108 A C 0.988 178.618 177.584 0.076 0.000 1.070 108 A CA 0.456 52.364 52.037 -0.216 0.000 0.768 108 A CB 0.008 18.595 19.000 -0.687 0.000 1.011 108 A HN 1.327 nan 8.150 nan 0.000 0.502 109 A N 1.333 124.109 122.820 -0.072 0.000 1.969 109 A HA 0.440 4.762 4.320 0.004 0.000 0.218 109 A C 1.142 178.555 177.584 -0.284 0.000 1.169 109 A CA 1.894 53.876 52.037 -0.091 0.000 0.635 109 A CB -0.415 18.533 19.000 -0.087 0.000 0.810 109 A HN 2.458 nan 8.150 nan 0.000 0.445 110 A N -2.196 120.414 122.820 -0.350 0.000 2.597 110 A HA 0.601 4.923 4.320 0.004 0.000 0.292 110 A C -0.410 176.843 177.584 -0.552 0.000 1.057 110 A CA 0.157 51.832 52.037 -0.602 0.000 0.674 110 A CB 0.277 18.887 19.000 -0.651 0.000 1.278 110 A HN 0.996 nan 8.150 nan 0.000 0.416 111 T N -1.435 112.695 114.554 -0.707 0.000 2.903 111 T HA 0.850 5.202 4.350 0.004 0.000 0.299 111 T C -1.065 173.108 174.700 -0.879 0.000 1.093 111 T CA -0.584 61.079 62.100 -0.729 0.000 1.002 111 T CB 1.183 69.433 68.868 -1.028 0.000 1.127 111 T HN 0.816 nan 8.240 nan 0.000 0.488 112 F N 1.596 121.537 119.950 -0.015 0.000 2.581 112 F HA 0.732 5.262 4.527 0.004 0.000 0.311 112 F C -0.765 175.253 175.800 0.363 0.000 1.113 112 F CA -1.241 56.800 58.000 0.068 0.000 0.935 112 F CB 2.107 41.042 39.000 -0.107 0.000 1.232 112 F HN 0.863 nan 8.300 nan 0.000 0.445 113 F N 1.755 121.868 119.950 0.272 0.000 2.591 113 F HA 0.764 5.293 4.527 0.003 0.000 0.309 113 F C -1.647 174.182 175.800 0.048 0.000 1.098 113 F CA -1.376 56.679 58.000 0.091 0.000 0.937 113 F CB 1.228 40.181 39.000 -0.078 0.000 1.250 113 F HN 0.133 nan 8.300 nan 0.000 0.447 114 I N 4.769 125.324 120.570 -0.025 0.000 2.281 114 I HA 0.277 4.449 4.170 0.004 0.000 0.293 114 I C -2.234 173.859 176.117 -0.040 0.000 1.085 114 I CA -2.697 58.514 61.300 -0.148 0.000 1.257 114 I CB 0.216 37.947 38.000 -0.449 0.000 1.430 114 I HN 0.400 nan 8.210 nan 0.000 0.489 115 P HA 0.088 nan 4.420 nan 0.000 0.272 115 P C 0.568 177.762 177.300 -0.177 0.000 1.223 115 P CA -0.086 62.980 63.100 -0.056 0.000 0.784 115 P CB 1.629 33.148 31.700 -0.302 0.000 0.923 116 E N 1.165 121.206 120.200 -0.266 0.000 2.076 116 E HA -0.098 4.254 4.350 0.004 0.000 0.190 116 E C 0.027 176.171 176.600 -0.760 0.000 0.979 116 E CA 0.684 56.816 56.400 -0.447 0.000 0.807 116 E CB 0.179 29.624 29.700 -0.424 0.000 0.761 116 E HN 0.531 nan 8.360 nan 0.000 0.454 117 H N -0.350 118.306 119.070 -0.690 0.000 2.529 117 H HA 0.391 4.949 4.556 0.004 0.000 0.348 117 H C -1.175 173.589 175.328 -0.940 0.000 1.079 117 H CA -0.654 54.852 56.048 -0.902 0.000 1.198 117 H CB 1.919 30.650 29.762 -1.718 0.000 1.521 117 H HN -0.111 nan 8.280 nan 0.000 0.514 118 V N 3.907 123.496 119.914 -0.541 0.000 2.482 118 V HA 0.178 4.300 4.120 0.004 0.000 0.295 118 V C -0.987 175.046 176.094 -0.101 0.000 1.026 118 V CA -0.839 61.096 62.300 -0.608 0.000 0.856 118 V CB 1.464 32.624 31.823 -1.105 0.000 1.001 118 V HN 0.590 nan 8.190 nan 0.000 0.424 119 W N 2.016 123.200 121.300 -0.194 0.000 2.666 119 W HA 0.622 5.284 4.660 0.003 0.000 0.334 119 W C 0.109 176.694 176.519 0.109 0.000 1.051 119 W CA -1.409 55.926 57.345 -0.018 0.000 1.224 119 W CB 1.454 30.928 29.460 0.023 0.000 1.405 119 W HN 0.582 nan 8.180 nan 0.000 0.513 120 E N 2.803 123.267 120.200 0.440 0.000 2.133 120 E HA 0.340 4.692 4.350 0.004 0.000 0.274 120 E C -0.655 176.052 176.600 0.177 0.000 0.930 120 E CA -0.516 56.142 56.400 0.430 0.000 0.770 120 E CB 0.840 30.904 29.700 0.606 0.000 1.104 120 E HN 0.144 nan 8.360 nan 0.000 0.403 121 I N 4.271 124.856 120.570 0.025 0.000 2.352 121 I HA 0.152 4.324 4.170 0.004 0.000 0.290 121 I C 0.377 176.444 176.117 -0.084 0.000 1.036 121 I CA 0.011 61.193 61.300 -0.196 0.000 1.336 121 I CB 0.641 38.277 38.000 -0.607 0.000 1.407 121 I HN 0.628 nan 8.210 nan 0.000 0.497 122 Q N 7.076 126.869 119.800 -0.011 0.000 2.359 122 Q HA 0.390 4.732 4.340 0.004 0.000 0.275 122 Q C -1.725 174.319 176.000 0.073 0.000 1.082 122 Q CA -1.598 54.264 55.803 0.098 0.000 0.849 122 Q CB 1.639 30.481 28.738 0.174 0.000 1.377 122 Q HN 0.268 nan 8.270 nan 0.000 0.452 123 P HA -0.173 nan 4.420 nan 0.000 0.217 123 P C -0.050 177.274 177.300 0.040 0.000 1.148 123 P CA 1.481 64.629 63.100 0.081 0.000 0.828 123 P CB 0.299 32.048 31.700 0.082 0.000 0.783 124 D N -1.835 118.602 120.400 0.062 0.000 2.433 124 D HA 0.296 4.938 4.640 0.004 0.000 0.211 124 D C 1.088 177.383 176.300 -0.009 0.000 1.114 124 D CA 0.407 54.437 54.000 0.049 0.000 0.837 124 D CB 1.236 42.101 40.800 0.108 0.000 0.984 124 D HN 0.158 nan 8.370 nan 0.000 0.505 125 G N 0.449 109.169 108.800 -0.134 0.000 2.320 125 G HA2 0.299 4.261 3.960 0.004 0.000 0.296 125 G HA3 0.299 4.261 3.960 0.004 0.000 0.296 125 G C -1.935 172.561 174.900 -0.674 0.000 1.306 125 G CA -0.724 43.991 45.100 -0.641 0.000 0.836 125 G HN -0.059 nan 8.290 nan 0.000 0.517 126 I N 0.947 120.899 120.570 -1.029 0.000 2.382 126 I HA 0.422 4.594 4.170 0.004 0.000 0.286 126 I C -0.532 175.214 176.117 -0.619 0.000 1.002 126 I CA -0.890 59.970 61.300 -0.734 0.000 1.135 126 I CB 1.024 38.460 38.000 -0.940 0.000 1.288 126 I HN 0.425 nan 8.210 nan 0.000 0.448 127 L N 8.185 129.290 121.223 -0.197 0.000 2.260 127 L HA 0.485 4.827 4.340 0.004 0.000 0.289 127 L C -0.258 176.531 176.870 -0.136 0.000 1.057 127 L CA 0.117 54.931 54.840 -0.043 0.000 0.811 127 L CB 0.427 42.542 42.059 0.093 0.000 1.184 127 L HN 0.351 nan 8.230 nan 0.000 0.429 128 I N 6.110 126.576 120.570 -0.173 0.000 2.301 128 I HA 0.156 4.328 4.170 0.004 0.000 0.292 128 I C 0.848 176.933 176.117 -0.054 0.000 1.046 128 I CA -0.392 60.874 61.300 -0.058 0.000 1.282 128 I CB 0.599 38.553 38.000 -0.077 0.000 1.409 128 I HN 0.679 nan 8.210 nan 0.000 0.484 129 H N 5.093 124.212 119.070 0.082 0.000 2.465 129 H HA 0.195 4.753 4.556 0.004 0.000 0.289 129 H C 0.497 175.876 175.328 0.084 0.000 1.022 129 H CA 0.675 56.778 56.048 0.092 0.000 1.340 129 H CB 0.743 30.514 29.762 0.014 0.000 1.437 129 H HN 0.472 nan 8.280 nan 0.000 0.539 130 K N -0.453 120.005 120.400 0.097 0.000 2.523 130 K HA 0.416 4.739 4.320 0.004 0.000 0.257 130 K C -0.880 175.726 176.600 0.009 0.000 0.932 130 K CA 0.123 56.430 56.287 0.033 0.000 0.812 130 K CB 2.599 35.058 32.500 -0.068 0.000 1.326 130 K HN 0.380 nan 8.250 nan 0.000 0.433 131 G N 0.927 109.724 108.800 -0.004 0.000 2.707 131 G HA2 -0.158 3.804 3.960 0.004 0.000 0.686 131 G HA3 -0.158 3.804 3.960 0.004 0.000 0.686 131 G C -0.742 174.248 174.900 0.150 0.000 1.315 131 G CA -0.458 44.631 45.100 -0.019 0.000 0.832 131 G HN 0.410 nan 8.290 nan 0.000 0.573 132 S N 0.614 116.429 115.700 0.192 0.000 2.460 132 S HA 0.485 4.957 4.470 0.004 0.000 0.211 132 S C 1.284 176.033 174.600 0.248 0.000 1.312 132 S CA 0.508 58.816 58.200 0.179 0.000 1.256 132 S CB 0.753 64.026 63.200 0.121 0.000 1.086 132 S HN 1.617 nan 8.310 nan 0.000 0.507 133 G N 0.496 109.501 108.800 0.343 0.000 3.233 133 G HA2 0.051 4.014 3.960 0.004 0.000 0.227 133 G HA3 0.051 4.014 3.960 0.004 0.000 0.227 133 G C 1.085 176.081 174.900 0.159 0.000 1.175 133 G CA -0.191 45.120 45.100 0.351 0.000 0.781 133 G HN 0.504 nan 8.290 nan 0.000 0.542 134 S N 1.386 117.096 115.700 0.017 0.000 2.372 134 S HA -0.250 4.222 4.470 0.004 0.000 0.227 134 S C 2.786 177.337 174.600 -0.083 0.000 1.044 134 S CA 1.975 60.104 58.200 -0.118 0.000 1.050 134 S CB -0.284 62.864 63.200 -0.087 0.000 0.901 134 S HN 0.695 nan 8.310 nan 0.000 0.447 135 S N 1.708 117.414 115.700 0.010 0.000 2.423 135 S HA 0.043 4.515 4.470 0.004 0.000 0.231 135 S C 1.762 176.380 174.600 0.031 0.000 1.014 135 S CA 0.746 58.962 58.200 0.026 0.000 0.965 135 S CB -0.650 62.593 63.200 0.071 0.000 0.785 135 S HN 0.456 nan 8.310 nan 0.000 0.495 136 L N 1.007 122.285 121.223 0.091 0.000 2.109 136 L HA -0.011 4.331 4.340 0.004 0.000 0.207 136 L C 2.656 179.491 176.870 -0.058 0.000 1.086 136 L CA 0.731 55.629 54.840 0.097 0.000 0.760 136 L CB -0.807 41.450 42.059 0.331 0.000 0.910 136 L HN 0.227 nan 8.230 nan 0.000 0.437 137 V N -0.186 119.667 119.914 -0.101 0.000 2.287 137 V HA -0.302 3.820 4.120 0.004 0.000 0.248 137 V C 2.592 178.561 176.094 -0.209 0.000 1.053 137 V CA 2.467 64.624 62.300 -0.239 0.000 1.027 137 V CB -0.940 30.531 31.823 -0.588 0.000 0.646 137 V HN 0.489 nan 8.190 nan 0.000 0.447 138 T N -0.593 113.834 114.554 -0.213 0.000 2.746 138 T HA -0.206 4.146 4.350 0.004 0.000 0.267 138 T C 1.813 176.380 174.700 -0.222 0.000 1.039 138 T CA 1.630 63.595 62.100 -0.225 0.000 1.142 138 T CB -0.270 68.536 68.868 -0.103 0.000 0.866 138 T HN 0.580 nan 8.240 nan 0.000 0.444 139 E N 0.511 120.609 120.200 -0.170 0.000 2.058 139 E HA -0.107 4.246 4.350 0.004 0.000 0.194 139 E C 2.199 178.540 176.600 -0.432 0.000 0.997 139 E CA 1.074 57.367 56.400 -0.178 0.000 0.801 139 E CB -0.312 29.327 29.700 -0.103 0.000 0.746 139 E HN 0.497 nan 8.360 nan 0.000 0.450 140 I N 1.021 121.163 120.570 -0.713 0.000 2.202 140 I HA -0.297 3.875 4.170 0.004 0.000 0.242 140 I C 2.534 178.417 176.117 -0.390 0.000 1.091 140 I CA 1.149 61.969 61.300 -0.800 0.000 1.368 140 I CB -0.254 37.264 38.000 -0.803 0.000 1.058 140 I HN 0.087 nan 8.210 nan 0.000 0.410 141 Q N -0.085 119.564 119.800 -0.253 0.000 2.112 141 Q HA -0.260 4.082 4.340 0.004 0.000 0.206 141 Q C 1.595 177.470 176.000 -0.210 0.000 0.987 141 Q CA 1.884 57.553 55.803 -0.224 0.000 0.858 141 Q CB -0.202 28.313 28.738 -0.372 0.000 0.905 141 Q HN 0.679 nan 8.270 nan 0.000 0.420 142 H N -1.175 117.851 119.070 -0.073 0.000 2.586 142 H HA 0.363 4.921 4.556 0.004 0.000 0.273 142 H C 0.432 175.739 175.328 -0.035 0.000 0.997 142 H CA -0.435 55.589 56.048 -0.041 0.000 1.177 142 H CB 0.530 30.277 29.762 -0.025 0.000 1.471 142 H HN 0.192 nan 8.280 nan 0.000 0.538 152 S N 1.594 117.284 115.700 -0.018 0.000 2.601 152 S HA 0.546 5.019 4.470 0.004 0.000 0.271 152 S C -0.087 174.504 174.600 -0.014 0.000 1.305 152 S CA -0.477 57.717 58.200 -0.010 0.000 1.022 152 S CB 0.707 63.909 63.200 0.004 0.000 0.940 152 S HN 0.715 nan 8.310 nan 0.000 0.525 153 D N 1.068 121.464 120.400 -0.007 0.000 2.357 153 D HA 0.370 5.012 4.640 0.004 0.000 0.242 153 D C -0.210 176.105 176.300 0.024 0.000 1.153 153 D CA 0.184 54.181 54.000 -0.005 0.000 0.918 153 D CB 0.531 41.329 40.800 -0.004 0.000 1.181 153 D HN 0.287 nan 8.370 nan 0.000 0.435 154 I N 1.394 121.982 120.570 0.030 0.000 2.478 154 I HA 0.163 4.335 4.170 0.004 0.000 0.287 154 I C -0.702 175.476 176.117 0.102 0.000 1.042 154 I CA -0.990 60.347 61.300 0.062 0.000 1.067 154 I CB 1.612 39.624 38.000 0.021 0.000 1.233 154 I HN 0.150 nan 8.210 nan 0.000 0.431 155 F N 8.049 128.008 119.950 0.015 0.000 2.427 155 F HA 0.449 4.978 4.527 0.003 0.000 0.352 155 F C -0.440 175.388 175.800 0.046 0.000 1.100 155 F CA -0.269 57.746 58.000 0.024 0.000 1.191 155 F CB 0.885 39.902 39.000 0.028 0.000 1.128 155 F HN 0.049 nan 8.300 nan 0.000 0.533 156 V N 7.139 126.533 119.914 -0.866 0.000 2.398 156 V HA 0.243 4.365 4.120 0.004 0.000 0.286 156 V C -0.134 175.458 176.094 -0.837 0.000 1.026 156 V CA -1.060 60.882 62.300 -0.596 0.000 0.868 156 V CB 1.321 32.971 31.823 -0.288 0.000 0.982 156 V HN 0.705 nan 8.190 nan 0.000 0.443 157 K N 4.341 124.501 120.400 -0.399 0.000 2.258 157 K HA 0.300 4.622 4.320 0.004 0.000 0.284 157 K C -0.021 176.557 176.600 -0.038 0.000 1.051 157 K CA -0.413 55.770 56.287 -0.174 0.000 0.923 157 K CB 0.829 33.334 32.500 0.008 0.000 1.046 157 K HN 0.763 nan 8.250 nan 0.000 0.474 158 Q N 4.255 124.047 119.800 -0.013 0.000 2.344 158 Q HA 0.069 4.411 4.340 0.004 0.000 0.253 158 Q C 0.388 176.274 176.000 -0.190 0.000 1.050 158 Q CA -0.402 55.294 55.803 -0.178 0.000 0.912 158 Q CB 1.014 29.756 28.738 0.007 0.000 1.258 158 Q HN 0.638 nan 8.270 nan 0.000 0.443 159 V N 4.013 123.744 119.914 -0.306 0.000 2.427 159 V HA -0.095 4.028 4.120 0.004 0.000 0.248 159 V C 0.553 176.594 176.094 -0.088 0.000 1.051 159 V CA 0.963 63.177 62.300 -0.144 0.000 1.048 159 V CB 0.345 32.092 31.823 -0.127 0.000 0.666 159 V HN 0.545 nan 8.190 nan 0.000 0.456 160 V N 1.689 121.526 119.914 -0.128 0.000 2.328 160 V HA 0.359 4.482 4.120 0.004 0.000 0.278 160 V C 0.439 176.587 176.094 0.090 0.000 1.021 160 V CA -0.487 61.821 62.300 0.014 0.000 0.838 160 V CB 1.243 33.104 31.823 0.064 0.000 0.999 160 V HN 0.505 nan 8.190 nan 0.000 0.447 161 S N 4.143 119.905 115.700 0.102 0.000 2.589 161 S HA 0.170 4.643 4.470 0.004 0.000 0.265 161 S C 1.203 175.890 174.600 0.145 0.000 1.342 161 S CA -0.154 58.111 58.200 0.108 0.000 1.005 161 S CB 0.870 64.103 63.200 0.056 0.000 0.909 161 S HN 0.739 nan 8.310 nan 0.000 0.555 162 K N 0.833 121.241 120.400 0.013 0.000 2.063 162 K HA -0.153 4.169 4.320 0.004 0.000 0.208 162 K C 2.602 179.116 176.600 -0.144 0.000 1.048 162 K CA 1.754 57.859 56.287 -0.303 0.000 0.928 162 K CB -0.957 31.127 32.500 -0.692 0.000 0.713 162 K HN 0.844 nan 8.250 nan 0.000 0.442 163 E N 0.477 120.606 120.200 -0.118 0.000 2.058 163 E HA -0.173 4.179 4.350 0.004 0.000 0.194 163 E C 1.906 178.562 176.600 0.094 0.000 0.997 163 E CA 1.938 58.303 56.400 -0.058 0.000 0.801 163 E CB -0.921 28.748 29.700 -0.052 0.000 0.746 163 E HN 0.439 nan 8.360 nan 0.000 0.450 164 S N -0.836 114.934 115.700 0.118 0.000 2.368 164 S HA -0.071 4.401 4.470 0.004 0.000 0.225 164 S C 1.917 176.665 174.600 0.246 0.000 1.030 164 S CA 1.053 59.345 58.200 0.153 0.000 0.999 164 S CB -0.496 62.782 63.200 0.129 0.000 0.844 164 S HN 0.661 nan 8.310 nan 0.000 0.459 165 Y N 1.168 121.614 120.300 0.244 0.000 2.128 165 Y HA -0.211 4.341 4.550 0.003 0.000 0.284 165 Y C 1.848 177.975 175.900 0.378 0.000 1.154 165 Y CA 1.603 59.938 58.100 0.392 0.000 1.149 165 Y CB -0.368 38.373 38.460 0.468 0.000 0.976 165 Y HN 0.169 nan 8.280 nan 0.000 0.505 166 F N 0.767 120.865 119.950 0.247 0.000 2.171 166 F HA -0.219 4.310 4.527 0.003 0.000 0.300 166 F C 2.162 178.013 175.800 0.086 0.000 1.090 166 F CA 1.398 59.486 58.000 0.146 0.000 1.293 166 F CB -0.882 38.146 39.000 0.047 0.000 1.013 166 F HN 0.152 nan 8.300 nan 0.000 0.486 167 N N 0.268 119.100 118.700 0.220 0.000 2.084 167 N HA -0.144 4.598 4.740 0.004 0.000 0.190 167 N C 2.082 177.586 175.510 -0.011 0.000 1.030 167 N CA 1.486 54.591 53.050 0.092 0.000 0.849 167 N CB -0.809 37.718 38.487 0.067 0.000 1.012 167 N HN 0.257 nan 8.380 nan 0.000 0.423 168 A N 0.509 123.286 122.820 -0.072 0.000 1.898 168 A HA -0.106 4.217 4.320 0.004 0.000 0.216 168 A C 2.151 179.473 177.584 -0.437 0.000 1.181 168 A CA 0.910 52.773 52.037 -0.291 0.000 0.620 168 A CB -1.016 17.746 19.000 -0.397 0.000 0.819 168 A HN 0.297 nan 8.150 nan 0.000 0.442 169 F N 1.226 120.851 119.950 -0.541 0.000 2.095 169 F HA -0.239 4.290 4.527 0.003 0.000 0.298 169 F C 1.816 177.443 175.800 -0.289 0.000 1.104 169 F CA 2.243 59.963 58.000 -0.466 0.000 1.232 169 F CB -0.099 38.663 39.000 -0.397 0.000 0.987 169 F HN 0.238 nan 8.300 nan 0.000 0.475 170 D N 0.260 120.671 120.400 0.019 0.000 2.117 170 D HA -0.169 4.473 4.640 0.004 0.000 0.197 170 D C 2.195 178.397 176.300 -0.163 0.000 0.987 170 D CA 1.366 55.350 54.000 -0.028 0.000 0.829 170 D CB -0.453 40.377 40.800 0.049 0.000 0.961 170 D HN 0.479 nan 8.370 nan 0.000 0.460 171 E N 0.199 120.287 120.200 -0.186 0.000 2.085 171 E HA -0.141 4.211 4.350 0.004 0.000 0.194 171 E C 2.377 178.794 176.600 -0.304 0.000 0.994 171 E CA 0.555 56.824 56.400 -0.218 0.000 0.801 171 E CB -0.098 29.479 29.700 -0.206 0.000 0.743 171 E HN 0.296 nan 8.360 nan 0.000 0.453 172 L N 0.797 121.784 121.223 -0.392 0.000 2.056 172 L HA -0.211 4.131 4.340 0.004 0.000 0.207 172 L C 2.626 179.253 176.870 -0.405 0.000 1.078 172 L CA 0.850 55.434 54.840 -0.427 0.000 0.749 172 L CB -0.360 41.395 42.059 -0.507 0.000 0.901 172 L HN 0.093 nan 8.230 nan 0.000 0.433 173 Q N -0.123 119.407 119.800 -0.451 0.000 2.167 173 Q HA -0.224 4.118 4.340 0.004 0.000 0.202 173 Q C 2.517 178.378 176.000 -0.232 0.000 0.970 173 Q CA 2.041 57.631 55.803 -0.354 0.000 0.855 173 Q CB -0.371 28.166 28.738 -0.335 0.000 0.911 173 Q HN 0.717 nan 8.270 nan 0.000 0.438 174 Q N 0.857 120.527 119.800 -0.215 0.000 2.119 174 Q HA -0.056 4.286 4.340 0.004 0.000 0.201 174 Q C 2.054 177.936 176.000 -0.195 0.000 0.972 174 Q CA 1.312 57.012 55.803 -0.170 0.000 0.847 174 Q CB -0.756 27.893 28.738 -0.149 0.000 0.903 174 Q HN 0.487 nan 8.270 nan 0.000 0.433 175 I N 0.011 120.418 120.570 -0.273 0.000 2.163 175 I HA -0.252 3.920 4.170 0.004 0.000 0.243 175 I C 2.457 178.446 176.117 -0.213 0.000 1.085 175 I CA 1.468 62.570 61.300 -0.329 0.000 1.347 175 I CB -0.210 37.449 38.000 -0.568 0.000 1.044 175 I HN 0.368 nan 8.210 nan 0.000 0.408 176 I N 0.636 121.091 120.570 -0.191 0.000 2.179 176 I HA -0.279 3.893 4.170 0.004 0.000 0.242 176 I C 2.746 178.807 176.117 -0.093 0.000 1.088 176 I CA 1.366 62.594 61.300 -0.120 0.000 1.357 176 I CB -0.504 37.414 38.000 -0.136 0.000 1.051 176 I HN 0.173 nan 8.210 nan 0.000 0.409 177 A N -0.025 122.729 122.820 -0.111 0.000 2.019 177 A HA -0.236 4.087 4.320 0.004 0.000 0.219 177 A C 2.163 179.707 177.584 -0.065 0.000 1.164 177 A CA 1.463 53.449 52.037 -0.084 0.000 0.644 177 A CB -0.518 18.432 19.000 -0.084 0.000 0.805 177 A HN 0.510 nan 8.150 nan 0.000 0.449 178 Q N -1.750 118.005 119.800 -0.074 0.000 2.451 178 Q HA 0.247 4.589 4.340 0.004 0.000 0.206 178 Q C 1.069 177.050 176.000 -0.031 0.000 0.947 178 Q CA 0.404 56.173 55.803 -0.056 0.000 0.937 178 Q CB 0.089 28.783 28.738 -0.074 0.000 1.025 178 Q HN 0.868 nan 8.270 nan 0.000 0.511 179 G N 1.133 109.919 108.800 -0.023 0.000 2.160 179 G HA2 -0.227 3.735 3.960 0.004 0.000 0.244 179 G HA3 -0.227 3.735 3.960 0.004 0.000 0.244 179 G C 0.103 175.027 174.900 0.040 0.000 1.022 179 G CA 0.393 45.502 45.100 0.015 0.000 0.741 179 G HN 0.315 nan 8.290 nan 0.000 0.508 180 D N -0.050 120.364 120.400 0.023 0.000 2.360 180 D HA 0.488 5.130 4.640 0.004 0.000 0.210 180 D C 1.268 177.657 176.300 0.149 0.000 1.047 180 D CA 1.313 55.364 54.000 0.086 0.000 0.854 180 D CB 0.672 41.509 40.800 0.062 0.000 0.936 180 D HN 1.082 nan 8.370 nan 0.000 0.514 181 A N -0.099 122.765 122.820 0.073 0.000 2.610 181 A HA 0.464 4.786 4.320 0.004 0.000 0.291 181 A C -1.140 176.467 177.584 0.037 0.000 1.086 181 A CA -0.746 51.310 52.037 0.032 0.000 0.677 181 A CB 0.508 19.543 19.000 0.058 0.000 1.278 181 A HN 0.061 nan 8.150 nan 0.000 0.414 182 Y N -1.380 118.924 120.300 0.007 0.000 2.432 182 Y HA 0.644 5.196 4.550 0.003 0.000 0.252 182 Y C 0.189 176.081 175.900 -0.013 0.000 1.097 182 Y CA 0.044 58.132 58.100 -0.020 0.000 1.250 182 Y CB 0.846 39.298 38.460 -0.014 0.000 1.245 182 Y HN 0.551 nan 8.280 nan 0.000 0.522 183 E N 1.450 121.550 120.200 -0.167 0.000 2.321 183 E HA 0.510 4.862 4.350 0.004 0.000 0.281 183 E C -1.910 174.645 176.600 -0.074 0.000 0.910 183 E CA -0.533 55.833 56.400 -0.056 0.000 0.770 183 E CB 2.486 32.188 29.700 0.003 0.000 1.225 183 E HN 0.364 nan 8.360 nan 0.000 0.417 184 I N 3.207 123.766 120.570 -0.018 0.000 2.571 184 I HA 0.254 4.426 4.170 0.004 0.000 0.289 184 I C -0.089 176.067 176.117 0.065 0.000 1.115 184 I CA -0.808 60.500 61.300 0.014 0.000 1.045 184 I CB 1.996 39.997 38.000 0.001 0.000 1.238 184 I HN 0.272 nan 8.210 nan 0.000 0.424 185 N N 5.809 124.558 118.700 0.083 0.000 2.439 185 N HA 0.094 4.836 4.740 0.004 0.000 0.243 185 N C -1.584 174.029 175.510 0.172 0.000 1.088 185 N CA -0.152 52.968 53.050 0.115 0.000 0.940 185 N CB 0.693 39.227 38.487 0.077 0.000 1.180 185 N HN 0.447 nan 8.380 nan 0.000 0.505 186 Y N 4.376 124.710 120.300 0.058 0.000 2.335 186 Y HA 0.396 4.948 4.550 0.003 0.000 0.339 186 Y C -0.713 175.244 175.900 0.095 0.000 0.987 186 Y CA -1.031 57.096 58.100 0.046 0.000 1.140 186 Y CB 0.491 38.951 38.460 0.000 0.000 1.173 186 Y HN 0.368 nan 8.280 nan 0.000 0.486 187 C N 7.668 126.782 119.300 -0.310 0.000 2.561 187 C HA 0.752 5.214 4.460 0.004 0.000 0.319 187 C C -0.230 174.467 174.990 -0.489 0.000 1.198 187 C CA -1.129 57.699 59.018 -0.318 0.000 1.665 187 C CB 0.500 28.175 27.740 -0.109 0.000 2.258 187 C HN 0.829 nan 8.230 nan 0.000 0.493 188 I N 0.906 121.253 120.570 -0.372 0.000 2.545 188 I HA 0.704 4.876 4.170 0.004 0.000 0.292 188 I C -2.881 173.022 176.117 -0.357 0.000 1.040 188 I CA -2.220 58.886 61.300 -0.323 0.000 1.068 188 I CB 2.323 40.184 38.000 -0.232 0.000 1.251 188 I HN 0.336 nan 8.210 nan 0.000 0.424 189 P HA 0.503 nan 4.420 nan 0.000 0.285 189 P C -1.502 175.451 177.300 -0.580 0.000 1.269 189 P CA -0.341 62.551 63.100 -0.346 0.000 0.844 189 P CB 1.098 32.785 31.700 -0.021 0.000 1.094 190 F N -0.194 119.605 119.950 -0.252 0.000 2.561 190 F HA 0.497 5.026 4.527 0.003 0.000 0.313 190 F C 0.618 176.365 175.800 -0.089 0.000 1.126 190 F CA -0.199 57.700 58.000 -0.168 0.000 0.918 190 F CB 2.391 41.260 39.000 -0.217 0.000 1.199 190 F HN 0.254 nan 8.300 nan 0.000 0.444 191 T N 0.000 114.635 114.554 0.135 0.000 2.906 191 T HA 0.975 5.328 4.350 0.004 0.000 0.295 191 T C -0.868 173.891 174.700 0.098 0.000 1.075 191 T CA -0.856 61.348 62.100 0.174 0.000 1.005 191 T CB 2.124 71.106 68.868 0.190 0.000 1.136 191 T HN 1.008 nan 8.240 nan 0.000 0.498 192 A N -0.012 122.885 122.820 0.127 0.000 2.609 192 A HA 0.968 5.290 4.320 0.004 0.000 0.291 192 A C -0.789 176.881 177.584 0.142 0.000 1.096 192 A CA -0.779 51.318 52.037 0.101 0.000 0.684 192 A CB 0.879 19.912 19.000 0.055 0.000 1.282 192 A HN 1.509 nan 8.150 nan 0.000 0.412 193 K N -0.019 120.462 120.400 0.136 0.000 2.345 193 K HA 0.876 5.198 4.320 0.004 0.000 0.255 193 K C 0.123 176.805 176.600 0.136 0.000 0.934 193 K CA -0.021 56.352 56.287 0.143 0.000 0.801 193 K CB 1.437 34.010 32.500 0.123 0.000 1.137 193 K HN 2.729 nan 8.250 nan 0.000 0.424 194 G N 0.277 109.173 108.800 0.161 0.000 2.315 194 G HA2 0.351 4.313 3.960 0.004 0.000 0.294 194 G HA3 0.351 4.313 3.960 0.004 0.000 0.294 194 G C -1.819 173.193 174.900 0.187 0.000 1.300 194 G CA -0.504 44.676 45.100 0.133 0.000 0.843 194 G HN 0.887 nan 8.290 nan 0.000 0.527 195 N N -0.604 118.161 118.700 0.109 0.000 2.362 195 N HA 0.749 5.491 4.740 0.004 0.000 0.298 195 N C -0.151 175.316 175.510 -0.072 0.000 1.048 195 N CA -0.728 52.389 53.050 0.111 0.000 0.858 195 N CB 1.421 39.963 38.487 0.091 0.000 1.218 195 N HN 0.811 nan 8.380 nan 0.000 0.488 196 I N -1.104 119.295 120.570 -0.285 0.000 3.042 196 I HA 0.578 4.750 4.170 0.004 0.000 0.310 196 I C -0.646 175.303 176.117 -0.280 0.000 1.117 196 I CA -0.991 60.094 61.300 -0.359 0.000 1.003 196 I CB 2.152 39.820 38.000 -0.553 0.000 1.228 196 I HN 0.323 nan 8.210 nan 0.000 0.443 197 S N 3.542 119.131 115.700 -0.186 0.000 2.409 197 S HA 0.428 4.900 4.470 0.004 0.000 0.308 197 S C -1.733 172.785 174.600 -0.137 0.000 1.080 197 S CA -1.443 56.681 58.200 -0.126 0.000 1.081 197 S CB 0.516 63.673 63.200 -0.072 0.000 1.009 197 S HN 0.542 nan 8.310 nan 0.000 0.502 198 P HA -0.055 nan 4.420 nan 0.000 0.215 198 P C 1.335 178.754 177.300 0.199 0.000 1.157 198 P CA 1.103 64.161 63.100 -0.070 0.000 0.863 198 P CB 0.119 31.618 31.700 -0.335 0.000 0.787 199 A N -0.032 122.880 122.820 0.152 0.000 1.933 199 A HA -0.112 4.210 4.320 0.004 0.000 0.218 199 A C 2.320 179.929 177.584 0.041 0.000 1.175 199 A CA 2.092 54.105 52.037 -0.042 0.000 0.628 199 A CB -1.627 17.203 19.000 -0.282 0.000 0.814 199 A HN 0.192 nan 8.150 nan 0.000 0.444 200 A N -1.073 121.751 122.820 0.008 0.000 1.930 200 A HA -0.062 4.260 4.320 0.004 0.000 0.217 200 A C 2.291 179.882 177.584 0.013 0.000 1.175 200 A CA 2.217 54.253 52.037 -0.002 0.000 0.627 200 A CB -1.141 17.842 19.000 -0.028 0.000 0.815 200 A HN 0.423 nan 8.150 nan 0.000 0.443 201 T N -1.587 112.979 114.554 0.020 0.000 2.777 201 T HA -0.136 4.216 4.350 0.004 0.000 0.266 201 T C 1.775 176.515 174.700 0.067 0.000 1.040 201 T CA 1.513 63.619 62.100 0.009 0.000 1.141 201 T CB -0.430 68.415 68.868 -0.038 0.000 0.868 201 T HN 0.579 nan 8.240 nan 0.000 0.444 202 Y N 2.145 122.490 120.300 0.074 0.000 2.165 202 Y HA -0.213 4.339 4.550 0.004 0.000 0.286 202 Y C 2.576 178.528 175.900 0.086 0.000 1.155 202 Y CA 1.413 59.593 58.100 0.133 0.000 1.164 202 Y CB -0.353 38.274 38.460 0.279 0.000 0.978 202 Y HN 0.065 nan 8.280 nan 0.000 0.513 203 Q N 0.460 120.249 119.800 -0.018 0.000 2.084 203 Q HA -0.190 4.152 4.340 0.004 0.000 0.202 203 Q C 2.364 178.285 176.000 -0.131 0.000 0.978 203 Q CA 1.845 57.589 55.803 -0.098 0.000 0.844 203 Q CB -0.372 28.368 28.738 0.002 0.000 0.898 203 Q HN 0.583 nan 8.270 nan 0.000 0.426 204 R N 0.142 120.594 120.500 -0.082 0.000 2.073 204 R HA -0.131 4.211 4.340 0.004 0.000 0.234 204 R C 2.406 178.656 176.300 -0.085 0.000 1.134 204 R CA 1.027 57.089 56.100 -0.064 0.000 0.952 204 R CB -0.538 29.738 30.300 -0.040 0.000 0.850 204 R HN 0.152 nan 8.270 nan 0.000 0.433 205 L N 1.521 122.675 121.223 -0.115 0.000 2.012 205 L HA -0.193 4.149 4.340 0.004 0.000 0.210 205 L C 1.842 178.613 176.870 -0.166 0.000 1.073 205 L CA 1.970 56.741 54.840 -0.116 0.000 0.748 205 L CB -0.644 41.356 42.059 -0.097 0.000 0.891 205 L HN 0.080 nan 8.230 nan 0.000 0.431 206 N N -0.734 117.768 118.700 -0.330 0.000 2.188 206 N HA -0.178 4.564 4.740 0.004 0.000 0.184 206 N C 1.789 177.218 175.510 -0.135 0.000 1.018 206 N CA 1.393 54.257 53.050 -0.309 0.000 0.858 206 N CB -0.030 38.090 38.487 -0.612 0.000 0.989 206 N HN 0.346 nan 8.380 nan 0.000 0.426 207 K N -0.179 120.152 120.400 -0.114 0.000 2.097 207 K HA -0.123 4.200 4.320 0.004 0.000 0.205 207 K C 1.821 178.405 176.600 -0.028 0.000 1.050 207 K CA 1.002 57.261 56.287 -0.047 0.000 0.938 207 K CB -0.046 32.433 32.500 -0.035 0.000 0.718 207 K HN 0.018 nan 8.250 nan 0.000 0.442 208 K N 0.535 120.914 120.400 -0.034 0.000 2.062 208 K HA -0.056 4.266 4.320 0.004 0.000 0.205 208 K C 0.706 177.298 176.600 -0.014 0.000 1.051 208 K CA 1.215 57.491 56.287 -0.018 0.000 0.941 208 K CB 0.209 32.702 32.500 -0.012 0.000 0.719 208 K HN -0.022 nan 8.250 nan 0.000 0.440 209 T N 2.547 117.091 114.554 -0.018 0.000 3.418 209 T HA 0.347 4.699 4.350 0.004 0.000 0.315 209 T C -2.872 171.838 174.700 0.017 0.000 1.447 209 T CA -2.176 59.927 62.100 0.004 0.000 1.641 209 T CB 0.451 69.316 68.868 -0.006 0.000 0.904 209 T HN 0.005 nan 8.240 nan 0.000 0.640 213 F N 2.149 121.839 119.950 -0.433 0.000 2.841 213 F HA 0.316 4.845 4.527 0.003 0.000 0.358 213 F C 0.977 176.791 175.800 0.023 0.000 1.261 213 F CA -0.574 57.202 58.000 -0.374 0.000 1.233 213 F CB 0.644 39.253 39.000 -0.652 0.000 1.008 213 F HN -0.129 nan 8.300 nan 0.000 0.507 214 S N 0.521 116.299 115.700 0.131 0.000 2.585 214 S HA 0.660 5.132 4.470 0.004 0.000 0.273 214 S C -0.410 174.380 174.600 0.316 0.000 1.339 214 S CA -0.320 58.024 58.200 0.240 0.000 1.028 214 S CB 1.505 64.840 63.200 0.226 0.000 0.906 214 S HN 0.008 nan 8.310 nan 0.000 0.528 215 V N 3.169 123.291 119.914 0.346 0.000 2.808 215 V HA 0.417 4.539 4.120 0.004 0.000 0.308 215 V C -1.405 174.777 176.094 0.147 0.000 1.099 215 V CA -0.886 61.558 62.300 0.239 0.000 0.920 215 V CB 1.765 33.764 31.823 0.294 0.000 1.014 215 V HN 0.949 nan 8.190 nan 0.000 0.425 216 Y N 5.230 125.440 120.300 -0.151 0.000 2.335 216 Y HA 0.730 5.282 4.550 0.003 0.000 0.338 216 Y C -1.201 174.814 175.900 0.191 0.000 0.977 216 Y CA -0.781 57.233 58.100 -0.144 0.000 1.114 216 Y CB 1.411 39.596 38.460 -0.459 0.000 1.182 216 Y HN 0.708 nan 8.280 nan 0.000 0.463 217 Y N 6.457 126.437 120.300 -0.535 0.000 2.492 217 Y HA 0.545 5.098 4.550 0.004 0.000 0.346 217 Y C -1.739 173.867 175.900 -0.490 0.000 0.997 217 Y CA -1.097 56.818 58.100 -0.309 0.000 1.025 217 Y CB 1.463 39.922 38.460 -0.002 0.000 1.263 217 Y HN 0.649 nan 8.280 nan 0.000 0.454 218 K N 6.590 126.513 120.400 -0.796 0.000 2.443 218 K HA 0.475 4.797 4.320 0.004 0.000 0.252 218 K C -2.519 173.475 176.600 -1.011 0.000 0.933 218 K CA -0.711 55.029 56.287 -0.912 0.000 0.792 218 K CB 1.463 33.603 32.500 -0.599 0.000 1.185 218 K HN 0.745 nan 8.250 nan 0.000 0.425 219 F N 6.600 125.919 119.950 -1.051 0.000 2.828 219 F HA 0.280 4.809 4.527 0.004 0.000 0.355 219 F C -0.035 175.442 175.800 -0.539 0.000 1.200 219 F CA -0.247 57.322 58.000 -0.719 0.000 1.062 219 F CB 0.676 39.367 39.000 -0.515 0.000 1.351 219 F HN 0.894 nan 8.300 nan 0.000 0.504 220 N N 0.791 119.143 118.700 -0.579 0.000 1.854 220 N HA -0.285 4.457 4.740 0.004 0.000 0.172 220 N C 1.010 176.305 175.510 -0.357 0.000 0.700 220 N CA 2.514 55.335 53.050 -0.383 0.000 1.268 220 N CB -1.141 37.261 38.487 -0.142 0.000 1.408 220 N HN 0.609 nan 8.380 nan 0.000 0.428 221 T N -1.510 112.892 114.554 -0.253 0.000 3.129 221 T HA 0.400 4.752 4.350 0.004 0.000 0.267 221 T C 0.006 174.584 174.700 -0.204 0.000 1.018 221 T CA 0.004 61.994 62.100 -0.183 0.000 0.903 221 T CB 0.184 68.999 68.868 -0.088 0.000 1.067 221 T HN 0.359 nan 8.240 nan 0.000 0.549 222 E N 0.919 120.905 120.200 -0.357 0.000 2.175 222 E HA 0.512 4.864 4.350 0.004 0.000 0.278 222 E C -1.509 174.949 176.600 -0.237 0.000 0.969 222 E CA -0.795 55.433 56.400 -0.287 0.000 0.796 222 E CB 1.188 30.472 29.700 -0.693 0.000 1.104 222 E HN 0.453 nan 8.360 nan 0.000 0.395 223 Y N 1.647 122.130 120.300 0.305 0.000 2.462 223 Y HA 0.500 5.053 4.550 0.004 0.000 0.346 223 Y C -0.162 176.034 175.900 0.494 0.000 0.976 223 Y CA -0.931 57.370 58.100 0.336 0.000 1.044 223 Y CB 1.559 40.197 38.460 0.297 0.000 1.230 223 Y HN 0.332 nan 8.280 nan 0.000 0.455 224 I N 4.485 125.363 120.570 0.514 0.000 2.418 224 I HA 0.367 4.539 4.170 0.004 0.000 0.287 224 I C -1.211 175.008 176.117 0.169 0.000 1.008 224 I CA -0.596 60.869 61.300 0.276 0.000 1.104 224 I CB 1.468 39.555 38.000 0.145 0.000 1.264 224 I HN 0.378 nan 8.210 nan 0.000 0.438 225 L N 5.620 126.900 121.223 0.094 0.000 2.353 225 L HA 0.475 4.817 4.340 0.004 0.000 0.270 225 L C -0.148 176.801 176.870 0.132 0.000 1.003 225 L CA -0.222 54.758 54.840 0.234 0.000 0.862 225 L CB 1.371 43.577 42.059 0.245 0.000 1.221 225 L HN 0.496 nan 8.230 nan 0.000 0.430 226 S N 1.871 117.714 115.700 0.238 0.000 2.473 226 S HA 0.705 5.177 4.470 0.004 0.000 0.307 226 S C 0.300 175.020 174.600 0.200 0.000 1.094 226 S CA -0.315 57.975 58.200 0.150 0.000 1.070 226 S CB 1.747 65.044 63.200 0.162 0.000 1.019 226 S HN 0.634 nan 8.310 nan 0.000 0.480 227 A N 3.762 126.640 122.820 0.097 0.000 3.003 227 A HA 0.465 4.788 4.320 0.004 0.000 0.301 227 A C 0.576 178.189 177.584 0.048 0.000 1.280 227 A CA -0.394 51.681 52.037 0.064 0.000 0.973 227 A CB -0.397 18.612 19.000 0.015 0.000 1.110 227 A HN 0.730 nan 8.150 nan 0.000 0.590 228 S N 1.616 117.364 115.700 0.080 0.000 2.525 228 S HA 0.275 4.747 4.470 0.004 0.000 0.285 228 S C -1.325 173.298 174.600 0.039 0.000 1.283 228 S CA -0.674 57.565 58.200 0.066 0.000 1.072 228 S CB 0.675 63.933 63.200 0.097 0.000 0.867 228 S HN 0.422 nan 8.310 nan 0.000 0.492 229 P HA 0.232 nan 4.420 nan 0.000 0.268 229 P C -0.349 176.995 177.300 0.073 0.000 1.329 229 P CA 0.161 63.264 63.100 0.005 0.000 0.899 229 P CB 0.078 31.787 31.700 0.016 0.000 1.378 230 E N 0.523 120.695 120.200 -0.047 0.000 2.246 230 E HA 0.324 4.676 4.350 0.004 0.000 0.266 230 E C -0.711 175.492 176.600 -0.662 0.000 0.880 230 E CA -1.031 55.237 56.400 -0.220 0.000 0.762 230 E CB 1.859 31.506 29.700 -0.088 0.000 1.180 230 E HN -0.174 nan 8.360 nan 0.000 0.416 231 R N 4.594 124.530 120.500 -0.939 0.000 2.298 231 R HA 0.117 4.459 4.340 0.004 0.000 0.310 231 R C 0.203 176.370 176.300 -0.221 0.000 1.068 231 R CA -0.243 55.305 56.100 -0.920 0.000 0.957 231 R CB 0.397 30.186 30.300 -0.852 0.000 1.003 231 R HN 0.572 nan 8.270 nan 0.000 0.454 232 F N 5.523 125.347 119.950 -0.210 0.000 2.074 232 F HA 0.275 4.804 4.527 0.004 0.000 0.290 232 F C 0.162 175.983 175.800 0.036 0.000 1.118 232 F CA 0.757 58.737 58.000 -0.033 0.000 1.199 232 F CB 0.117 39.158 39.000 0.069 0.000 1.012 232 F HN 0.441 nan 8.300 nan 0.000 0.472 233 I N 0.289 120.732 120.570 -0.211 0.000 2.787 233 I HA 0.264 4.437 4.170 0.004 0.000 0.294 233 I C -1.441 174.776 176.117 0.168 0.000 1.365 233 I CA -0.726 60.441 61.300 -0.222 0.000 1.029 233 I CB 1.862 39.433 38.000 -0.715 0.000 1.313 233 I HN 0.071 nan 8.210 nan 0.000 0.431 234 K N 6.196 126.683 120.400 0.144 0.000 2.469 234 K HA 0.529 4.851 4.320 0.004 0.000 0.254 234 K C -1.762 174.622 176.600 -0.360 0.000 0.939 234 K CA -0.850 55.458 56.287 0.034 0.000 0.812 234 K CB 2.182 34.699 32.500 0.028 0.000 1.301 234 K HN 0.553 nan 8.250 nan 0.000 0.433 235 K N 2.085 121.963 120.400 -0.870 0.000 2.426 235 K HA 0.361 4.683 4.320 0.004 0.000 0.254 235 K C -1.711 174.636 176.600 -0.422 0.000 0.936 235 K CA -0.431 55.348 56.287 -0.846 0.000 0.801 235 K CB 1.930 33.527 32.500 -1.505 0.000 1.139 235 K HN 0.565 nan 8.250 nan 0.000 0.424 236 T N 2.950 117.366 114.554 -0.231 0.000 2.963 236 T HA 0.431 4.783 4.350 0.004 0.000 0.328 236 T C 0.273 174.918 174.700 -0.092 0.000 1.048 236 T CA 0.015 62.049 62.100 -0.111 0.000 1.033 236 T CB 1.281 70.120 68.868 -0.048 0.000 1.010 236 T HN 0.971 nan 8.240 nan 0.000 0.469 237 G N 3.958 112.710 108.800 -0.080 0.000 2.596 237 G HA2 -0.296 3.666 3.960 0.004 0.000 0.304 237 G HA3 -0.296 3.666 3.960 0.004 0.000 0.304 237 G C 0.362 175.216 174.900 -0.076 0.000 1.189 237 G CA 0.527 45.590 45.100 -0.062 0.000 0.986 237 G HN 0.615 nan 8.290 nan 0.000 0.548 238 D N 1.366 121.731 120.400 -0.059 0.000 2.339 238 D HA 0.247 4.890 4.640 0.004 0.000 0.217 238 D C 0.880 177.140 176.300 -0.067 0.000 1.050 238 D CA 1.006 54.971 54.000 -0.057 0.000 0.856 238 D CB 0.166 40.944 40.800 -0.037 0.000 0.922 238 D HN 0.330 nan 8.370 nan 0.000 0.518 239 T N 1.917 116.424 114.554 -0.078 0.000 2.767 239 T HA 0.346 4.698 4.350 0.004 0.000 0.284 239 T C 0.294 174.932 174.700 -0.104 0.000 0.973 239 T CA -0.530 61.529 62.100 -0.068 0.000 0.996 239 T CB 1.584 70.425 68.868 -0.045 0.000 0.927 239 T HN -0.149 nan 8.240 nan 0.000 0.456 240 I N 5.227 125.748 120.570 -0.082 0.000 2.412 240 I HA 0.550 4.722 4.170 0.004 0.000 0.296 240 I C 0.280 176.370 176.117 -0.044 0.000 0.987 240 I CA -1.202 60.045 61.300 -0.088 0.000 1.180 240 I CB 1.141 39.112 38.000 -0.049 0.000 1.340 240 I HN 0.668 nan 8.210 nan 0.000 0.455 241 I N 1.710 122.258 120.570 -0.037 0.000 2.730 241 I HA 0.777 4.949 4.170 0.004 0.000 0.298 241 I C -0.550 175.567 176.117 0.001 0.000 1.089 241 I CA -0.547 60.750 61.300 -0.004 0.000 1.041 241 I CB 2.422 40.430 38.000 0.014 0.000 1.235 241 I HN 0.472 nan 8.210 nan 0.000 0.423 242 S N 3.136 118.846 115.700 0.017 0.000 2.541 242 S HA 0.511 4.984 4.470 0.004 0.000 0.280 242 S C -1.105 173.521 174.600 0.043 0.000 1.112 242 S CA -0.458 57.760 58.200 0.029 0.000 0.925 242 S CB 1.872 65.105 63.200 0.054 0.000 1.067 242 S HN 0.783 nan 8.310 nan 0.000 0.479 243 Q N 3.480 123.304 119.800 0.040 0.000 3.064 243 Q HA 0.309 4.651 4.340 0.004 0.000 0.258 243 Q C -2.607 173.424 176.000 0.052 0.000 0.972 243 Q CA -1.822 54.011 55.803 0.050 0.000 0.761 243 Q CB 1.538 30.320 28.738 0.073 0.000 1.281 243 Q HN 0.473 nan 8.270 nan 0.000 0.455 244 P HA 0.034 nan 4.420 nan 0.000 0.266 244 P C -0.361 176.981 177.300 0.070 0.000 1.195 244 P CA 0.460 63.595 63.100 0.058 0.000 0.768 244 P CB 1.008 32.743 31.700 0.059 0.000 0.838 245 I N 1.192 121.805 120.570 0.072 0.000 2.525 245 I HA 0.689 4.861 4.170 0.004 0.000 0.301 245 I C 0.819 176.985 176.117 0.083 0.000 0.992 245 I CA -0.361 60.993 61.300 0.091 0.000 1.162 245 I CB 1.585 39.647 38.000 0.104 0.000 1.332 245 I HN 0.352 nan 8.210 nan 0.000 0.458 267 T N 0.670 115.224 114.554 0.001 0.000 3.273 267 T HA 0.324 4.677 4.350 0.004 0.000 0.254 267 T C 1.345 176.037 174.700 -0.014 0.000 1.002 267 T CA 0.559 62.655 62.100 -0.006 0.000 0.913 267 T CB -0.513 68.349 68.868 -0.009 0.000 1.056 267 T HN 0.863 nan 8.240 nan 0.000 0.576 268 S N 0.657 116.350 115.700 -0.011 0.000 2.537 268 S HA 0.313 4.785 4.470 0.004 0.000 0.286 268 S C 1.654 176.227 174.600 -0.045 0.000 1.299 268 S CA 0.547 58.733 58.200 -0.023 0.000 1.067 268 S CB 0.949 64.143 63.200 -0.010 0.000 0.864 268 S HN 0.678 nan 8.310 nan 0.000 0.494 269 E N 4.697 124.849 120.200 -0.079 0.000 2.110 269 E HA -0.199 4.153 4.350 0.004 0.000 0.193 269 E C 1.882 178.374 176.600 -0.179 0.000 0.988 269 E CA 1.887 58.211 56.400 -0.127 0.000 0.804 269 E CB -0.761 28.838 29.700 -0.168 0.000 0.745 269 E HN 0.914 nan 8.360 nan 0.000 0.458 270 K N -0.186 120.099 120.400 -0.192 0.000 2.032 270 K HA -0.230 4.092 4.320 0.004 0.000 0.209 270 K C 2.168 178.757 176.600 -0.019 0.000 1.048 270 K CA 1.756 57.952 56.287 -0.152 0.000 0.927 270 K CB 0.007 32.477 32.500 -0.049 0.000 0.712 270 K HN 0.313 nan 8.250 nan 0.000 0.441 271 E N 0.161 120.359 120.200 -0.003 0.000 2.072 271 E HA -0.188 4.165 4.350 0.004 0.000 0.190 271 E C 2.469 179.087 176.600 0.030 0.000 0.982 271 E CA 1.671 58.090 56.400 0.031 0.000 0.803 271 E CB -0.695 29.023 29.700 0.030 0.000 0.755 271 E HN 0.595 nan 8.360 nan 0.000 0.453 272 Q N 1.317 121.121 119.800 0.007 0.000 2.050 272 Q HA -0.161 4.181 4.340 0.004 0.000 0.202 272 Q C 2.256 178.271 176.000 0.025 0.000 0.980 272 Q CA 2.429 58.239 55.803 0.011 0.000 0.840 272 Q CB -1.177 27.557 28.738 -0.007 0.000 0.898 272 Q HN 0.471 nan 8.270 nan 0.000 0.424 273 S N 0.242 115.951 115.700 0.016 0.000 2.356 273 S HA -0.213 4.259 4.470 0.004 0.000 0.223 273 S C 1.908 176.569 174.600 0.102 0.000 1.032 273 S CA 1.458 59.691 58.200 0.055 0.000 1.005 273 S CB -0.325 62.912 63.200 0.061 0.000 0.867 273 S HN 0.761 nan 8.310 nan 0.000 0.449 274 E N 1.486 121.755 120.200 0.114 0.000 2.058 274 E HA -0.196 4.156 4.350 0.004 0.000 0.194 274 E C 2.146 178.809 176.600 0.106 0.000 0.997 274 E CA 1.360 57.837 56.400 0.130 0.000 0.801 274 E CB -0.333 29.440 29.700 0.121 0.000 0.746 274 E HN 0.676 nan 8.360 nan 0.000 0.450 275 N N 0.078 118.827 118.700 0.082 0.000 2.120 275 N HA -0.093 4.649 4.740 0.004 0.000 0.188 275 N C 0.517 176.072 175.510 0.074 0.000 1.024 275 N CA 1.190 54.284 53.050 0.073 0.000 0.852 275 N CB 0.039 38.562 38.487 0.061 0.000 1.003 275 N HN -0.046 nan 8.380 nan 0.000 0.424 279 V N 2.419 122.376 119.914 0.071 0.000 2.332 279 V HA -0.261 3.861 4.120 0.004 0.000 0.248 279 V C 2.101 178.230 176.094 0.060 0.000 1.055 279 V CA 2.582 64.919 62.300 0.061 0.000 1.038 279 V CB -0.511 31.346 31.823 0.056 0.000 0.651 279 V HN 0.335 nan 8.190 nan 0.000 0.450 280 D N -0.369 120.072 120.400 0.068 0.000 2.144 280 D HA -0.132 4.510 4.640 0.004 0.000 0.199 280 D C 1.935 178.276 176.300 0.068 0.000 0.984 280 D CA 1.003 55.043 54.000 0.067 0.000 0.834 280 D CB -0.254 40.592 40.800 0.077 0.000 0.955 280 D HN 0.362 nan 8.370 nan 0.000 0.465 281 L N 0.608 121.876 121.223 0.075 0.000 2.046 281 L HA -0.126 4.216 4.340 0.004 0.000 0.208 281 L C 2.151 179.045 176.870 0.039 0.000 1.077 281 L CA 1.317 56.188 54.840 0.052 0.000 0.747 281 L CB -0.480 41.600 42.059 0.034 0.000 0.896 281 L HN -0.133 nan 8.230 nan 0.000 0.432 282 V N -0.027 119.915 119.914 0.046 0.000 2.490 282 V HA -0.262 3.860 4.120 0.004 0.000 0.250 282 V C 2.703 178.822 176.094 0.041 0.000 1.061 282 V CA 1.857 64.188 62.300 0.051 0.000 1.064 282 V CB -0.769 31.091 31.823 0.063 0.000 0.670 282 V HN 0.462 nan 8.190 nan 0.000 0.461 283 R N 0.279 120.801 120.500 0.038 0.000 2.091 283 R HA -0.176 4.167 4.340 0.004 0.000 0.238 283 R C 2.253 178.566 176.300 0.021 0.000 1.136 283 R CA 1.761 57.878 56.100 0.029 0.000 0.959 283 R CB -0.487 29.830 30.300 0.029 0.000 0.856 283 R HN 0.507 nan 8.270 nan 0.000 0.437 284 N N 0.759 119.472 118.700 0.022 0.000 2.104 284 N HA -0.151 4.591 4.740 0.004 0.000 0.190 284 N C 1.244 176.756 175.510 0.003 0.000 1.024 284 N CA 1.414 54.471 53.050 0.012 0.000 0.853 284 N CB -0.419 38.076 38.487 0.012 0.000 1.008 284 N HN 0.171 nan 8.380 nan 0.000 0.424 285 D N 0.440 120.846 120.400 0.010 0.000 2.117 285 D HA -0.054 4.588 4.640 0.004 0.000 0.197 285 D C 2.062 178.364 176.300 0.004 0.000 0.987 285 D CA 0.532 54.537 54.000 0.008 0.000 0.829 285 D CB -0.216 40.604 40.800 0.034 0.000 0.961 285 D HN 0.250 nan 8.370 nan 0.000 0.460 286 L N 0.945 122.174 121.223 0.011 0.000 2.156 286 L HA -0.103 4.239 4.340 0.004 0.000 0.208 286 L C 2.491 179.356 176.870 -0.008 0.000 1.095 286 L CA 1.013 55.854 54.840 0.002 0.000 0.770 286 L CB -0.530 41.534 42.059 0.008 0.000 0.914 286 L HN 0.064 nan 8.230 nan 0.000 0.439 287 S N -0.037 115.660 115.700 -0.005 0.000 2.419 287 S HA -0.198 4.274 4.470 0.004 0.000 0.233 287 S C 1.988 176.577 174.600 -0.019 0.000 1.016 287 S CA 0.755 58.949 58.200 -0.009 0.000 0.974 287 S CB -0.390 62.807 63.200 -0.005 0.000 0.786 287 S HN 0.400 nan 8.310 nan 0.000 0.492 288 R N 1.148 121.633 120.500 -0.025 0.000 2.285 288 R HA -0.001 4.341 4.340 0.004 0.000 0.213 288 R C 1.243 177.517 176.300 -0.043 0.000 1.068 288 R CA 1.478 57.556 56.100 -0.037 0.000 1.004 288 R CB -0.353 29.918 30.300 -0.047 0.000 0.873 288 R HN 0.789 nan 8.270 nan 0.000 0.467 289 T N -3.881 110.649 114.554 -0.039 0.000 3.337 289 T HA 0.473 4.825 4.350 0.004 0.000 0.299 289 T C -0.047 174.635 174.700 -0.030 0.000 0.998 289 T CA -0.466 61.609 62.100 -0.042 0.000 0.948 289 T CB 0.864 69.701 68.868 -0.053 0.000 1.170 289 T HN 0.079 nan 8.240 nan 0.000 0.508 290 A N 0.964 123.769 122.820 -0.024 0.000 2.320 290 A HA 0.788 5.110 4.320 0.004 0.000 0.334 290 A C 0.132 177.705 177.584 -0.018 0.000 1.147 290 A CA -0.683 51.342 52.037 -0.020 0.000 0.820 290 A CB 1.141 20.132 19.000 -0.014 0.000 1.218 290 A HN 0.334 nan 8.150 nan 0.000 0.482 291 V N 1.743 121.646 119.914 -0.017 0.000 2.617 291 V HA 0.231 4.353 4.120 0.004 0.000 0.304 291 V C 1.261 177.348 176.094 -0.012 0.000 1.040 291 V CA 0.463 62.755 62.300 -0.014 0.000 1.149 291 V CB 0.220 32.035 31.823 -0.013 0.000 0.914 291 V HN 1.139 nan 8.190 nan 0.000 0.487 292 A N 4.689 127.503 122.820 -0.011 0.000 2.546 292 A HA 0.465 4.787 4.320 0.004 0.000 0.243 292 A C 1.593 179.173 177.584 -0.007 0.000 1.063 292 A CA 0.554 52.586 52.037 -0.009 0.000 0.757 292 A CB -0.534 18.461 19.000 -0.009 0.000 0.991 292 A HN 2.242 nan 8.150 nan 0.000 0.503 293 G N 1.205 110.003 108.800 -0.005 0.000 2.179 293 G HA2 -0.274 3.688 3.960 0.004 0.000 0.260 293 G HA3 -0.274 3.688 3.960 0.004 0.000 0.260 293 G C 1.152 176.051 174.900 -0.002 0.000 0.977 293 G CA 1.185 46.284 45.100 -0.003 0.000 0.641 293 G HN 2.141 nan 8.290 nan 0.000 0.533 294 S N -0.962 114.735 115.700 -0.004 0.000 2.548 294 S HA 0.475 4.947 4.470 0.004 0.000 0.215 294 S C 0.915 175.514 174.600 -0.001 0.000 0.976 294 S CA 0.633 58.831 58.200 -0.004 0.000 0.908 294 S CB 0.559 63.754 63.200 -0.007 0.000 0.781 294 S HN 0.854 nan 8.310 nan 0.000 0.519 295 V N 3.326 123.241 119.914 0.000 0.000 2.508 295 V HA 0.422 4.544 4.120 0.004 0.000 0.281 295 V C 0.694 176.793 176.094 0.008 0.000 1.041 295 V CA -0.528 61.774 62.300 0.004 0.000 1.016 295 V CB -0.585 31.242 31.823 0.005 0.000 0.984 295 V HN 0.812 nan 8.190 nan 0.000 0.478 296 C N 3.361 122.667 119.300 0.011 0.000 3.332 296 C HA 0.841 5.304 4.460 0.004 0.000 0.329 296 C C -0.590 174.411 174.990 0.020 0.000 1.434 296 C CA -0.806 58.220 59.018 0.014 0.000 1.314 296 C CB 1.480 29.228 27.740 0.012 0.000 1.664 296 C HN 0.473 nan 8.230 nan 0.000 0.457 297 V N 1.977 121.904 119.914 0.022 0.000 2.320 297 V HA 0.330 4.452 4.120 0.004 0.000 0.268 297 V C -1.601 174.510 176.094 0.029 0.000 1.021 297 V CA -0.615 61.702 62.300 0.028 0.000 0.813 297 V CB 0.728 32.569 31.823 0.030 0.000 1.054 297 V HN 0.872 nan 8.190 nan 0.000 0.444 298 P HA -0.100 nan 4.420 nan 0.000 0.219 298 P C 0.387 177.711 177.300 0.041 0.000 1.146 298 P CA 1.122 64.242 63.100 0.034 0.000 0.808 298 P CB 0.519 32.242 31.700 0.037 0.000 0.779 299 E N -0.773 119.457 120.200 0.050 0.000 2.287 299 E HA 0.382 4.734 4.350 0.004 0.000 0.274 299 E C -1.812 174.822 176.600 0.058 0.000 0.896 299 E CA -0.846 55.589 56.400 0.058 0.000 0.788 299 E CB 0.961 30.717 29.700 0.092 0.000 1.244 299 E HN -0.208 nan 8.360 nan 0.000 0.408 300 L N 3.769 125.020 121.223 0.046 0.000 2.265 300 L HA 0.419 4.761 4.340 0.004 0.000 0.289 300 L C -0.573 176.324 176.870 0.046 0.000 1.033 300 L CA 0.291 55.157 54.840 0.045 0.000 0.814 300 L CB 1.267 43.346 42.059 0.033 0.000 1.203 300 L HN 0.691 nan 8.230 nan 0.000 0.423 301 S N 2.788 118.523 115.700 0.059 0.000 3.608 301 S HA -0.154 4.318 4.470 0.004 0.000 0.382 301 S C 0.510 175.142 174.600 0.053 0.000 0.945 301 S CA 0.644 58.880 58.200 0.060 0.000 1.256 301 S CB -1.836 61.389 63.200 0.041 0.000 0.913 301 S HN 1.172 nan 8.310 nan 0.000 0.518 302 G N 0.284 109.138 108.800 0.091 0.000 2.390 302 G HA2 0.509 4.471 3.960 0.004 0.000 0.270 302 G HA3 0.509 4.471 3.960 0.004 0.000 0.270 302 G C -0.248 174.652 174.900 -0.001 0.000 1.211 302 G CA -0.685 44.436 45.100 0.035 0.000 0.842 302 G HN 0.488 nan 8.290 nan 0.000 0.519 303 L N 2.635 123.747 121.223 -0.185 0.000 2.319 303 L HA 0.550 4.892 4.340 0.004 0.000 0.280 303 L C -1.193 175.405 176.870 -0.453 0.000 1.099 303 L CA -0.725 54.006 54.840 -0.181 0.000 0.828 303 L CB 0.016 41.983 42.059 -0.153 0.000 1.150 303 L HN 0.466 nan 8.230 nan 0.000 0.442 304 Y N 2.618 122.816 120.300 -0.170 0.000 2.391 304 Y HA 0.524 5.077 4.550 0.004 0.000 0.341 304 Y C 0.169 175.720 175.900 -0.582 0.000 0.965 304 Y CA -0.698 57.165 58.100 -0.394 0.000 1.067 304 Y CB 2.245 40.467 38.460 -0.396 0.000 1.199 304 Y HN 0.489 nan 8.280 nan 0.000 0.450 305 T N 4.885 119.114 114.554 -0.542 0.000 2.779 305 T HA 0.603 4.955 4.350 0.004 0.000 0.280 305 T C -0.968 173.392 174.700 -0.566 0.000 0.987 305 T CA -0.466 61.383 62.100 -0.418 0.000 0.966 305 T CB 0.139 68.889 68.868 -0.197 0.000 0.933 305 T HN 0.248 nan 8.240 nan 0.000 0.442 306 F N 2.332 122.328 119.950 0.077 0.000 2.639 306 F HA 0.478 5.007 4.527 0.003 0.000 0.339 306 F C -1.556 174.207 175.800 -0.061 0.000 1.071 306 F CA -2.515 55.469 58.000 -0.027 0.000 0.994 306 F CB 0.283 39.251 39.000 -0.053 0.000 1.341 306 F HN 0.293 nan 8.300 nan 0.000 0.498 307 P HA -0.051 nan 4.420 nan 0.000 0.216 307 P C 1.043 178.367 177.300 0.041 0.000 1.153 307 P CA 2.119 65.227 63.100 0.015 0.000 0.848 307 P CB -0.084 31.591 31.700 -0.040 0.000 0.787 308 N N -0.741 117.996 118.700 0.062 0.000 2.405 308 N HA 0.260 5.002 4.740 0.004 0.000 0.175 308 N C 0.584 176.178 175.510 0.139 0.000 1.051 308 N CA 0.885 53.990 53.050 0.092 0.000 0.899 308 N CB 0.077 38.625 38.487 0.101 0.000 1.000 308 N HN 0.154 nan 8.380 nan 0.000 0.451 309 V N -5.475 114.571 119.914 0.220 0.000 3.120 309 V HA 0.783 4.905 4.120 0.004 0.000 0.303 309 V C -0.498 175.760 176.094 0.274 0.000 1.238 309 V CA -0.731 61.718 62.300 0.247 0.000 1.008 309 V CB 0.593 32.600 31.823 0.308 0.000 1.064 309 V HN 0.709 nan 8.190 nan 0.000 0.434 310 H N 1.083 120.261 119.070 0.180 0.000 2.479 310 H HA 0.941 5.500 4.556 0.004 0.000 0.335 310 H C -0.568 174.878 175.328 0.196 0.000 1.142 310 H CA -0.357 55.769 56.048 0.130 0.000 1.234 310 H CB 1.684 31.474 29.762 0.047 0.000 1.503 310 H HN 0.960 nan 8.280 nan 0.000 0.510 311 Q N 0.977 120.909 119.800 0.218 0.000 2.379 311 Q HA 0.466 4.808 4.340 0.004 0.000 0.278 311 Q C -1.269 174.854 176.000 0.204 0.000 1.068 311 Q CA -0.718 55.237 55.803 0.253 0.000 0.816 311 Q CB 3.063 32.042 28.738 0.401 0.000 1.387 311 Q HN 0.660 nan 8.270 nan 0.000 0.413 312 L N 3.570 124.889 121.223 0.160 0.000 2.265 312 L HA 0.562 4.905 4.340 0.004 0.000 0.289 312 L C -0.734 176.225 176.870 0.147 0.000 1.033 312 L CA -0.400 54.523 54.840 0.138 0.000 0.814 312 L CB 0.680 42.792 42.059 0.089 0.000 1.203 312 L HN 0.454 nan 8.230 nan 0.000 0.423 313 I N 2.055 122.727 120.570 0.169 0.000 2.465 313 I HA 0.322 4.494 4.170 0.004 0.000 0.291 313 I C -0.171 176.009 176.117 0.105 0.000 1.014 313 I CA -0.279 61.089 61.300 0.113 0.000 1.093 313 I CB 2.170 40.167 38.000 -0.006 0.000 1.267 313 I HN 0.459 nan 8.210 nan 0.000 0.431 314 S N 3.209 118.958 115.700 0.081 0.000 2.489 314 S HA 0.507 4.979 4.470 0.004 0.000 0.291 314 S C -0.210 174.427 174.600 0.061 0.000 1.151 314 S CA -0.516 57.727 58.200 0.072 0.000 1.082 314 S CB 1.550 64.788 63.200 0.064 0.000 1.019 314 S HN 0.554 nan 8.310 nan 0.000 0.492 315 T N 2.904 117.493 114.554 0.058 0.000 2.770 315 T HA 0.460 4.812 4.350 0.004 0.000 0.283 315 T C -0.395 174.332 174.700 0.045 0.000 0.988 315 T CA -0.459 61.671 62.100 0.051 0.000 0.957 315 T CB 0.835 69.733 68.868 0.050 0.000 0.930 315 T HN 0.329 nan 8.240 nan 0.000 0.443 316 V N 4.182 124.121 119.914 0.041 0.000 2.435 316 V HA 0.567 4.689 4.120 0.004 0.000 0.290 316 V C -0.007 176.102 176.094 0.025 0.000 1.030 316 V CA -0.768 61.553 62.300 0.034 0.000 0.881 316 V CB 1.597 33.443 31.823 0.038 0.000 0.983 316 V HN 0.828 nan 8.190 nan 0.000 0.445 317 Q N 2.883 122.694 119.800 0.019 0.000 2.397 317 Q HA 0.760 5.102 4.340 0.004 0.000 0.275 317 Q C -0.873 175.129 176.000 0.003 0.000 1.090 317 Q CA -0.448 55.360 55.803 0.009 0.000 0.809 317 Q CB 2.484 31.228 28.738 0.011 0.000 1.362 317 Q HN 0.962 nan 8.270 nan 0.000 0.431 318 S N 0.957 116.654 115.700 -0.006 0.000 2.651 318 S HA 0.662 5.134 4.470 0.004 0.000 0.279 318 S C -1.024 173.565 174.600 -0.019 0.000 1.148 318 S CA -0.681 57.513 58.200 -0.010 0.000 0.837 318 S CB 1.969 65.164 63.200 -0.009 0.000 1.138 318 S HN 0.495 nan 8.310 nan 0.000 0.478 319 T N 1.851 116.394 114.554 -0.018 0.000 2.779 319 T HA 0.457 4.809 4.350 0.004 0.000 0.280 319 T C 0.046 174.731 174.700 -0.025 0.000 0.987 319 T CA -0.475 61.611 62.100 -0.024 0.000 0.966 319 T CB 0.722 69.579 68.868 -0.018 0.000 0.933 319 T HN 0.685 nan 8.240 nan 0.000 0.442 320 I N 3.143 123.694 120.570 -0.032 0.000 2.683 320 I HA 0.017 4.189 4.170 0.004 0.000 0.286 320 I C 0.365 176.467 176.117 -0.025 0.000 1.175 320 I CA -0.176 61.106 61.300 -0.029 0.000 1.429 320 I CB 0.407 38.387 38.000 -0.033 0.000 1.371 320 I HN 0.538 nan 8.210 nan 0.000 0.569 321 D N 9.921 130.307 120.400 -0.024 0.000 2.434 321 D HA 0.067 4.709 4.640 0.004 0.000 0.252 321 D C -1.693 174.592 176.300 -0.024 0.000 1.185 321 D CA -1.793 52.193 54.000 -0.024 0.000 0.886 321 D CB 1.469 42.254 40.800 -0.026 0.000 1.148 321 D HN 0.314 nan 8.370 nan 0.000 0.483 322 P HA -0.084 nan 4.420 nan 0.000 0.221 322 P C 0.652 177.939 177.300 -0.021 0.000 1.145 322 P CA 1.027 64.115 63.100 -0.019 0.000 0.795 322 P CB 0.179 31.869 31.700 -0.016 0.000 0.775 323 A N -2.177 120.629 122.820 -0.024 0.000 2.206 323 A HA 0.017 4.339 4.320 0.004 0.000 0.211 323 A C 0.898 178.462 177.584 -0.034 0.000 1.158 323 A CA 0.412 52.434 52.037 -0.027 0.000 0.761 323 A CB -0.822 18.162 19.000 -0.026 0.000 0.801 323 A HN 0.201 nan 8.150 nan 0.000 0.473 324 C N 0.531 119.810 119.300 -0.036 0.000 2.376 324 C HA 0.639 5.101 4.460 0.004 0.000 0.335 324 C C 1.083 176.048 174.990 -0.043 0.000 1.229 324 C CA -0.565 58.425 59.018 -0.047 0.000 1.867 324 C CB 1.089 28.799 27.740 -0.050 0.000 2.319 324 C HN 0.600 nan 8.230 nan 0.000 0.515 325 S N 1.538 117.204 115.700 -0.058 0.000 2.669 325 S HA 0.254 4.726 4.470 0.004 0.000 0.270 325 S C 1.115 175.686 174.600 -0.048 0.000 1.225 325 S CA 0.145 58.314 58.200 -0.052 0.000 0.991 325 S CB 0.966 64.123 63.200 -0.072 0.000 0.987 325 S HN 0.958 nan 8.310 nan 0.000 0.552 326 S N 1.099 116.796 115.700 -0.005 0.000 2.383 326 S HA -0.132 4.340 4.470 0.004 0.000 0.229 326 S C 1.721 176.248 174.600 -0.122 0.000 1.030 326 S CA 1.194 59.450 58.200 0.094 0.000 1.002 326 S CB -1.060 62.283 63.200 0.238 0.000 0.829 326 S HN 0.703 nan 8.310 nan 0.000 0.467 327 I N 2.297 122.696 120.570 -0.286 0.000 2.315 327 I HA -0.137 4.035 4.170 0.004 0.000 0.248 327 I C 2.148 178.001 176.117 -0.440 0.000 1.117 327 I CA 1.295 62.252 61.300 -0.571 0.000 1.404 327 I CB -0.505 37.131 38.000 -0.606 0.000 1.071 327 I HN 0.187 nan 8.210 nan 0.000 0.419 328 D N 0.784 121.017 120.400 -0.278 0.000 2.123 328 D HA -0.150 4.493 4.640 0.004 0.000 0.196 328 D C 2.392 178.550 176.300 -0.237 0.000 0.992 328 D CA 1.198 55.051 54.000 -0.245 0.000 0.833 328 D CB -0.323 40.384 40.800 -0.155 0.000 0.954 328 D HN 0.149 nan 8.370 nan 0.000 0.455 329 V N 1.277 121.088 119.914 -0.172 0.000 2.287 329 V HA -0.236 3.886 4.120 0.004 0.000 0.248 329 V C 2.543 178.529 176.094 -0.179 0.000 1.053 329 V CA 1.250 63.486 62.300 -0.107 0.000 1.027 329 V CB -0.360 31.482 31.823 0.032 0.000 0.646 329 V HN 0.192 nan 8.190 nan 0.000 0.447 330 I N -0.472 119.898 120.570 -0.334 0.000 2.202 330 I HA -0.285 3.887 4.170 0.004 0.000 0.242 330 I C 2.656 178.616 176.117 -0.262 0.000 1.091 330 I CA 1.823 62.891 61.300 -0.387 0.000 1.368 330 I CB -0.455 37.109 38.000 -0.726 0.000 1.058 330 I HN 0.376 nan 8.210 nan 0.000 0.410 331 Q N 0.694 120.151 119.800 -0.572 0.000 2.061 331 Q HA -0.267 4.075 4.340 0.004 0.000 0.204 331 Q C 2.238 177.961 176.000 -0.462 0.000 0.984 331 Q CA 1.620 56.818 55.803 -1.009 0.000 0.846 331 Q CB 0.042 28.079 28.738 -1.169 0.000 0.902 331 Q HN 0.422 nan 8.270 nan 0.000 0.421 332 Q N -0.799 118.826 119.800 -0.292 0.000 2.364 332 Q HA -0.025 4.317 4.340 0.004 0.000 0.207 332 Q C 1.345 177.307 176.000 -0.063 0.000 0.970 332 Q CA 1.180 56.885 55.803 -0.164 0.000 0.888 332 Q CB 0.119 28.777 28.738 -0.132 0.000 0.951 332 Q HN 0.464 nan 8.270 nan 0.000 0.469 333 A N -0.870 121.956 122.820 0.011 0.000 2.308 333 A HA 0.158 4.480 4.320 0.004 0.000 0.217 333 A C 0.179 177.928 177.584 0.275 0.000 1.216 333 A CA -0.380 51.746 52.037 0.147 0.000 0.864 333 A CB 0.026 19.134 19.000 0.180 0.000 0.902 333 A HN 0.178 nan 8.150 nan 0.000 0.499 334 F N 1.291 121.258 119.950 0.030 0.000 2.450 334 F HA 0.593 5.122 4.527 0.004 0.000 0.332 334 F C -2.280 173.435 175.800 -0.141 0.000 1.093 334 F CA -2.533 55.452 58.000 -0.025 0.000 1.003 334 F CB 1.597 40.652 39.000 0.091 0.000 1.151 334 F HN -0.050 nan 8.300 nan 0.000 0.474 341 G N 1.130 109.904 108.800 -0.042 0.000 2.350 341 G HA2 0.593 4.555 3.960 0.004 0.000 0.282 341 G HA3 0.593 4.555 3.960 0.004 0.000 0.282 341 G C -1.671 173.133 174.900 -0.160 0.000 1.314 341 G CA -0.088 44.961 45.100 -0.085 0.000 0.915 341 G HN 1.684 nan 8.290 nan 0.000 0.499 342 A N 0.575 123.208 122.820 -0.312 0.000 2.398 342 A HA 0.921 5.243 4.320 0.004 0.000 0.301 342 A C -2.891 174.395 177.584 -0.498 0.000 1.041 342 A CA -1.350 50.416 52.037 -0.452 0.000 0.711 342 A CB 2.186 20.760 19.000 -0.710 0.000 1.240 342 A HN 0.675 nan 8.150 nan 0.000 0.420 343 P HA 0.145 nan 4.420 nan 0.000 0.276 343 P C 0.297 177.510 177.300 -0.145 0.000 1.230 343 P CA -0.142 62.870 63.100 -0.147 0.000 0.776 343 P CB 1.413 33.072 31.700 -0.069 0.000 0.888 344 K N 2.216 122.542 120.400 -0.122 0.000 2.026 344 K HA -0.096 4.226 4.320 0.004 0.000 0.208 344 K C 1.668 178.184 176.600 -0.140 0.000 1.048 344 K CA 1.536 57.751 56.287 -0.119 0.000 0.929 344 K CB -0.368 32.075 32.500 -0.095 0.000 0.713 344 K HN 0.135 nan 8.250 nan 0.000 0.439 345 V N 1.955 121.784 119.914 -0.142 0.000 2.270 345 V HA -0.247 3.875 4.120 0.004 0.000 0.245 345 V C 1.931 177.879 176.094 -0.243 0.000 1.043 345 V CA 1.932 64.135 62.300 -0.161 0.000 1.014 345 V CB -0.641 31.104 31.823 -0.130 0.000 0.645 345 V HN 0.391 nan 8.190 nan 0.000 0.447 346 N N -0.004 118.511 118.700 -0.307 0.000 2.166 346 N HA -0.065 4.677 4.740 0.004 0.000 0.186 346 N C 0.853 175.820 175.510 -0.905 0.000 1.019 346 N CA 0.629 53.314 53.050 -0.609 0.000 0.856 346 N CB -0.514 37.657 38.487 -0.526 0.000 0.993 346 N HN 0.303 nan 8.380 nan 0.000 0.426 350 F N 2.427 122.378 119.950 0.001 0.000 2.134 350 F HA 0.010 4.540 4.527 0.004 0.000 0.299 350 F C 2.263 178.063 175.800 0.001 0.000 1.097 350 F CA 0.902 58.892 58.000 -0.017 0.000 1.264 350 F CB -0.736 38.235 39.000 -0.048 0.000 1.001 350 F HN -0.036 nan 8.300 nan 0.000 0.479 351 I N 0.132 120.824 120.570 0.204 0.000 2.151 351 I HA -0.342 3.830 4.170 0.004 0.000 0.243 351 I C 2.199 178.408 176.117 0.152 0.000 1.080 351 I CA 2.038 63.438 61.300 0.166 0.000 1.339 351 I CB -0.484 37.611 38.000 0.160 0.000 1.039 351 I HN 0.089 nan 8.210 nan 0.000 0.409 352 D N 0.325 120.810 120.400 0.141 0.000 2.144 352 D HA -0.214 4.428 4.640 0.004 0.000 0.200 352 D C 2.315 178.682 176.300 0.112 0.000 0.978 352 D CA 1.045 55.123 54.000 0.131 0.000 0.833 352 D CB 0.050 40.922 40.800 0.120 0.000 0.961 352 D HN 0.087 nan 8.370 nan 0.000 0.470 353 R N -0.399 120.169 120.500 0.113 0.000 2.090 353 R HA 0.047 4.389 4.340 0.004 0.000 0.228 353 R C 1.977 178.321 176.300 0.073 0.000 1.110 353 R CA 1.024 57.179 56.100 0.092 0.000 0.973 353 R CB -0.041 30.323 30.300 0.107 0.000 0.869 353 R HN 0.260 nan 8.270 nan 0.000 0.440 354 I N 0.124 120.739 120.570 0.075 0.000 2.867 354 I HA 0.009 4.182 4.170 0.004 0.000 0.265 354 I C 0.405 176.585 176.117 0.105 0.000 1.162 354 I CA 0.105 61.423 61.300 0.031 0.000 1.471 354 I CB 0.071 38.031 38.000 -0.066 0.000 1.123 354 I HN 0.142 nan 8.210 nan 0.000 0.440 355 E N 1.460 121.763 120.200 0.172 0.000 2.408 355 E HA 0.079 4.431 4.350 0.004 0.000 0.259 355 E C 0.299 176.977 176.600 0.130 0.000 1.110 355 E CA -0.100 56.428 56.400 0.213 0.000 0.929 355 E CB 0.716 30.516 29.700 0.166 0.000 0.971 355 E HN 0.233 nan 8.360 nan 0.000 0.438 359 R N 1.122 121.690 120.500 0.113 0.000 2.148 359 R HA 0.209 4.551 4.340 0.004 0.000 0.223 359 R C 1.772 178.159 176.300 0.146 0.000 1.088 359 R CA 1.415 57.617 56.100 0.171 0.000 0.985 359 R CB -0.128 30.165 30.300 -0.011 0.000 0.880 359 R HN 1.844 nan 8.270 nan 0.000 0.451 360 G N 1.341 110.185 108.800 0.074 0.000 2.622 360 G HA2 -0.324 3.638 3.960 0.004 0.000 0.307 360 G HA3 -0.324 3.638 3.960 0.004 0.000 0.307 360 G C -1.449 173.467 174.900 0.026 0.000 1.226 360 G CA 0.423 45.518 45.100 -0.008 0.000 0.997 360 G HN 0.223 nan 8.290 nan 0.000 0.551 361 P HA 0.114 nan 4.420 nan 0.000 0.229 361 P C 0.869 177.986 177.300 -0.305 0.000 1.160 361 P CA 0.736 63.692 63.100 -0.241 0.000 0.777 361 P CB -0.005 31.049 31.700 -1.076 0.000 0.814 362 F N 2.726 122.446 119.950 -0.384 0.000 2.529 362 F HA 0.161 4.690 4.527 0.003 0.000 0.365 362 F C 1.044 176.850 175.800 0.010 0.000 1.102 362 F CA 0.875 58.844 58.000 -0.052 0.000 1.271 362 F CB 0.116 39.147 39.000 0.053 0.000 1.120 362 F HN 0.115 nan 8.300 nan 0.000 0.579 363 S N 1.750 116.889 115.700 -0.935 0.000 3.445 363 S HA -0.186 4.287 4.470 0.004 0.000 0.319 363 S C 0.417 174.910 174.600 -0.177 0.000 1.209 363 S CA 0.436 58.255 58.200 -0.634 0.000 0.934 363 S CB -2.587 60.170 63.200 -0.738 0.000 0.999 363 S HN 1.470 nan 8.310 nan 0.000 0.582 364 G N -0.060 108.738 108.800 -0.003 0.000 2.531 364 G HA2 0.593 4.555 3.960 0.004 0.000 0.253 364 G HA3 0.593 4.555 3.960 0.004 0.000 0.253 364 G C -0.255 174.756 174.900 0.186 0.000 1.439 364 G CA 0.092 45.285 45.100 0.154 0.000 1.056 364 G HN 1.079 nan 8.290 nan 0.000 0.555 365 T N -1.935 112.784 114.554 0.274 0.000 2.916 365 T HA 0.517 4.870 4.350 0.004 0.000 0.305 365 T C -1.352 173.615 174.700 0.446 0.000 1.119 365 T CA -0.400 61.931 62.100 0.385 0.000 1.008 365 T CB 1.726 70.908 68.868 0.523 0.000 1.129 365 T HN 0.377 nan 8.240 nan 0.000 0.480 366 V N 3.064 123.288 119.914 0.516 0.000 2.680 366 V HA 0.983 5.105 4.120 0.004 0.000 0.309 366 V C 0.725 177.104 176.094 0.475 0.000 1.052 366 V CA 0.205 62.787 62.300 0.471 0.000 0.908 366 V CB 1.567 33.602 31.823 0.354 0.000 1.001 366 V HN 1.248 nan 8.190 nan 0.000 0.431 367 G N 2.635 111.534 108.800 0.165 0.000 2.428 367 G HA2 0.563 4.525 3.960 0.004 0.000 0.305 367 G HA3 0.563 4.525 3.960 0.004 0.000 0.305 367 G C -1.813 172.724 174.900 -0.605 0.000 1.260 367 G CA -0.030 44.769 45.100 -0.501 0.000 0.853 367 G HN 0.975 nan 8.290 nan 0.000 0.480 371 P HA -0.054 nan 4.420 nan 0.000 0.223 371 P C 0.480 177.508 177.300 -0.453 0.000 1.144 371 P CA 1.058 63.819 63.100 -0.565 0.000 0.783 371 P CB -0.068 31.243 31.700 -0.649 0.000 0.771 372 H N -1.848 117.110 119.070 -0.187 0.000 2.529 372 H HA 0.106 4.664 4.556 0.004 0.000 0.277 372 H C 0.238 175.530 175.328 -0.060 0.000 1.004 372 H CA 0.273 56.266 56.048 -0.092 0.000 1.167 372 H CB -0.071 29.650 29.762 -0.068 0.000 1.445 372 H HN 0.073 nan 8.280 nan 0.000 0.554 373 D N 0.751 121.163 120.400 0.020 0.000 2.981 373 D HA -0.160 4.482 4.640 0.004 0.000 0.223 373 D C -0.474 175.854 176.300 0.046 0.000 1.151 373 D CA 0.296 54.328 54.000 0.052 0.000 0.827 373 D CB -1.095 39.732 40.800 0.044 0.000 1.101 373 D HN 0.278 nan 8.370 nan 0.000 0.426 374 N N -0.032 118.692 118.700 0.041 0.000 2.476 374 N HA 0.684 5.426 4.740 0.004 0.000 0.275 374 N C 0.015 175.567 175.510 0.070 0.000 1.190 374 N CA 0.055 53.090 53.050 -0.024 0.000 0.977 374 N CB 0.621 39.131 38.487 0.038 0.000 1.200 374 N HN 0.243 nan 8.380 nan 0.000 0.515 375 F N -1.727 118.202 119.950 -0.036 0.000 2.713 375 F HA 0.646 5.175 4.527 0.003 0.000 0.311 375 F C -1.446 174.127 175.800 -0.379 0.000 1.141 375 F CA -1.201 56.639 58.000 -0.268 0.000 0.939 375 F CB 1.456 40.478 39.000 0.038 0.000 1.325 375 F HN 0.172 nan 8.300 nan 0.000 0.453 376 D N 0.555 120.702 120.400 -0.422 0.000 2.886 376 D HA 0.602 5.244 4.640 0.004 0.000 0.216 376 D C -2.131 174.021 176.300 -0.245 0.000 1.256 376 D CA -0.201 53.757 54.000 -0.069 0.000 0.844 376 D CB 2.110 42.980 40.800 0.117 0.000 1.669 376 D HN 0.490 nan 8.370 nan 0.000 0.513 377 F N 2.223 122.326 119.950 0.256 0.000 2.581 377 F HA 0.355 4.884 4.527 0.003 0.000 0.311 377 F C 0.525 176.432 175.800 0.179 0.000 1.113 377 F CA -0.896 57.281 58.000 0.294 0.000 0.935 377 F CB 1.704 40.836 39.000 0.221 0.000 1.232 377 F HN 0.251 nan 8.300 nan 0.000 0.445 378 N N 0.707 119.635 118.700 0.381 0.000 2.604 378 N HA 0.624 5.366 4.740 0.004 0.000 0.297 378 N C -1.521 174.100 175.510 0.185 0.000 1.266 378 N CA -0.569 52.512 53.050 0.051 0.000 0.961 378 N CB 0.897 39.382 38.487 -0.004 0.000 1.166 378 N HN 0.238 nan 8.380 nan 0.000 0.601 379 V N 0.642 120.575 119.914 0.031 0.000 2.384 379 V HA 0.295 4.417 4.120 0.004 0.000 0.287 379 V C 0.295 176.402 176.094 0.022 0.000 1.020 379 V CA -0.733 61.567 62.300 0.001 0.000 0.850 379 V CB 0.965 32.744 31.823 -0.073 0.000 0.987 379 V HN 0.494 nan 8.190 nan 0.000 0.436 380 L N 7.116 128.364 121.223 0.041 0.000 2.391 380 L HA 0.399 4.741 4.340 0.004 0.000 0.249 380 L C 0.121 176.998 176.870 0.013 0.000 1.308 380 L CA 0.293 55.212 54.840 0.133 0.000 1.209 380 L CB -0.707 41.551 42.059 0.332 0.000 1.401 380 L HN 0.631 nan 8.230 nan 0.000 0.416 381 I N -1.860 118.714 120.570 0.006 0.000 2.982 381 I HA 0.508 4.680 4.170 0.004 0.000 0.312 381 I C 0.359 176.549 176.117 0.121 0.000 1.041 381 I CA -1.135 60.218 61.300 0.087 0.000 1.053 381 I CB 1.314 39.342 38.000 0.047 0.000 1.248 381 I HN 0.346 nan 8.210 nan 0.000 0.471 382 R N 0.881 121.465 120.500 0.140 0.000 3.416 382 R HA -0.119 4.223 4.340 0.004 0.000 0.263 382 R C -0.771 175.530 176.300 0.001 0.000 1.053 382 R CA 0.477 56.606 56.100 0.049 0.000 0.705 382 R CB -2.243 28.077 30.300 0.033 0.000 1.124 382 R HN 0.768 nan 8.270 nan 0.000 0.444 383 S N 0.062 115.738 115.700 -0.039 0.000 2.568 383 S HA 0.705 5.177 4.470 0.004 0.000 0.293 383 S C 0.056 174.411 174.600 -0.408 0.000 1.089 383 S CA -0.826 57.222 58.200 -0.253 0.000 0.945 383 S CB 2.316 65.249 63.200 -0.444 0.000 1.077 383 S HN 0.232 nan 8.310 nan 0.000 0.485 384 I N 2.215 122.528 120.570 -0.427 0.000 2.378 384 I HA 0.447 4.619 4.170 0.004 0.000 0.291 384 I C -1.382 174.484 176.117 -0.418 0.000 0.992 384 I CA -0.445 60.668 61.300 -0.312 0.000 1.154 384 I CB 0.980 38.920 38.000 -0.099 0.000 1.315 384 I HN 0.450 nan 8.210 nan 0.000 0.448 385 F N 6.142 126.188 119.950 0.161 0.000 2.458 385 F HA 0.507 5.036 4.527 0.003 0.000 0.336 385 F C -0.430 175.583 175.800 0.355 0.000 1.114 385 F CA -0.742 57.367 58.000 0.182 0.000 0.987 385 F CB 1.249 40.218 39.000 -0.052 0.000 1.130 385 F HN 0.279 nan 8.300 nan 0.000 0.458 386 Y N 2.982 123.574 120.300 0.486 0.000 2.492 386 Y HA 0.486 5.038 4.550 0.004 0.000 0.346 386 Y C -1.574 174.640 175.900 0.523 0.000 0.997 386 Y CA -1.510 56.831 58.100 0.402 0.000 1.025 386 Y CB 1.703 40.312 38.460 0.249 0.000 1.263 386 Y HN 0.597 nan 8.280 nan 0.000 0.454 387 N N 2.473 121.088 118.700 -0.141 0.000 2.491 387 N HA 0.154 4.897 4.740 0.004 0.000 0.274 387 N C 0.126 175.262 175.510 -0.623 0.000 1.023 387 N CA 0.333 53.254 53.050 -0.214 0.000 0.902 387 N CB 1.822 40.338 38.487 0.047 0.000 1.267 387 N HN 0.760 nan 8.380 nan 0.000 0.503 388 S N 2.416 117.755 115.700 -0.601 0.000 2.423 388 S HA -0.074 4.398 4.470 0.004 0.000 0.231 388 S C 1.770 176.294 174.600 -0.127 0.000 1.014 388 S CA 0.883 58.843 58.200 -0.400 0.000 0.965 388 S CB -0.094 63.086 63.200 -0.034 0.000 0.785 388 S HN 0.518 nan 8.310 nan 0.000 0.495 389 A N 2.011 124.775 122.820 -0.093 0.000 1.930 389 A HA 0.013 4.335 4.320 0.004 0.000 0.217 389 A C 2.450 180.020 177.584 -0.023 0.000 1.175 389 A CA 1.842 53.853 52.037 -0.043 0.000 0.627 389 A CB -1.171 17.803 19.000 -0.044 0.000 0.815 389 A HN 0.773 nan 8.150 nan 0.000 0.443 390 T N -4.954 109.585 114.554 -0.026 0.000 3.040 390 T HA 0.174 4.526 4.350 0.004 0.000 0.250 390 T C 0.415 175.138 174.700 0.039 0.000 1.058 390 T CA 0.523 62.631 62.100 0.013 0.000 0.988 390 T CB 0.145 69.030 68.868 0.029 0.000 0.993 390 T HN 0.391 nan 8.240 nan 0.000 0.519 391 Q N 0.707 120.522 119.800 0.026 0.000 2.468 391 Q HA -0.146 4.196 4.340 0.004 0.000 0.289 391 Q C -0.835 175.274 176.000 0.183 0.000 1.299 391 Q CA 0.857 56.737 55.803 0.129 0.000 0.838 391 Q CB -2.085 26.730 28.738 0.128 0.000 1.195 391 Q HN 0.775 nan 8.270 nan 0.000 0.456 392 E N 0.204 120.501 120.200 0.162 0.000 2.179 392 E HA 0.663 5.015 4.350 0.004 0.000 0.275 392 E C -0.206 176.602 176.600 0.346 0.000 0.945 392 E CA -0.584 55.944 56.400 0.213 0.000 0.792 392 E CB 1.245 31.041 29.700 0.161 0.000 1.125 392 E HN 0.119 nan 8.360 nan 0.000 0.397 393 L N 3.122 124.543 121.223 0.330 0.000 2.354 393 L HA 0.656 4.999 4.340 0.004 0.000 0.269 393 L C -0.836 176.258 176.870 0.373 0.000 1.005 393 L CA -0.757 54.296 54.840 0.356 0.000 0.819 393 L CB 1.081 43.281 42.059 0.235 0.000 1.311 393 L HN 0.520 nan 8.230 nan 0.000 0.423 397 A N 0.190 122.800 122.820 -0.350 0.000 2.572 397 A HA 0.938 5.260 4.320 0.004 0.000 0.295 397 A C -0.713 176.832 177.584 -0.065 0.000 1.072 397 A CA 0.079 52.046 52.037 -0.117 0.000 0.691 397 A CB 2.187 21.141 19.000 -0.077 0.000 1.291 397 A HN 0.658 nan 8.150 nan 0.000 0.404 398 G N -0.571 108.259 108.800 0.049 0.000 2.749 398 G HA2 0.889 4.851 3.960 0.004 0.000 0.300 398 G HA3 0.889 4.851 3.960 0.004 0.000 0.300 398 G C -0.636 174.331 174.900 0.110 0.000 1.352 398 G CA 0.191 45.328 45.100 0.062 0.000 0.789 398 G HN 2.140 nan 8.290 nan 0.000 0.509 399 S N -2.024 113.764 115.700 0.148 0.000 2.587 399 S HA 0.733 5.205 4.470 0.004 0.000 0.269 399 S C -0.509 174.197 174.600 0.177 0.000 1.154 399 S CA -0.003 58.291 58.200 0.158 0.000 0.824 399 S CB 1.207 64.510 63.200 0.172 0.000 1.118 399 S HN 2.180 nan 8.310 nan 0.000 0.462 400 A N 1.750 124.661 122.820 0.152 0.000 2.396 400 A HA 0.570 4.892 4.320 0.004 0.000 0.279 400 A C -0.119 177.557 177.584 0.154 0.000 1.165 400 A CA -0.390 51.729 52.037 0.137 0.000 0.824 400 A CB -0.601 18.472 19.000 0.121 0.000 1.100 400 A HN 0.666 nan 8.150 nan 0.000 0.516 401 I N 3.823 124.463 120.570 0.117 0.000 2.321 401 I HA 0.437 4.609 4.170 0.004 0.000 0.291 401 I C 0.874 176.994 176.117 0.005 0.000 0.998 401 I CA 0.233 61.566 61.300 0.056 0.000 1.227 401 I CB 0.518 38.476 38.000 -0.070 0.000 1.368 401 I HN 0.817 nan 8.210 nan 0.000 0.466 402 T N 0.886 115.453 114.554 0.022 0.000 2.669 402 T HA 0.342 4.694 4.350 0.004 0.000 0.283 402 T C 0.932 175.581 174.700 -0.086 0.000 1.019 402 T CA -0.484 61.614 62.100 -0.003 0.000 1.039 402 T CB 1.241 70.167 68.868 0.096 0.000 1.374 402 T HN 0.276 nan 8.240 nan 0.000 0.523 403 S N -0.390 115.186 115.700 -0.208 0.000 2.469 403 S HA 0.001 4.473 4.470 0.004 0.000 0.238 403 S C 0.988 175.417 174.600 -0.284 0.000 0.998 403 S CA 0.869 58.887 58.200 -0.304 0.000 0.957 403 S CB -0.669 62.265 63.200 -0.444 0.000 0.764 403 S HN 0.650 nan 8.310 nan 0.000 0.514 404 Y N 1.149 121.485 120.300 0.059 0.000 2.482 404 Y HA 0.469 5.021 4.550 0.003 0.000 0.270 404 Y C 1.145 177.107 175.900 0.104 0.000 1.152 404 Y CA -0.790 57.353 58.100 0.071 0.000 1.292 404 Y CB -0.530 37.968 38.460 0.062 0.000 1.070 404 Y HN 0.135 nan 8.280 nan 0.000 0.528 405 A N 0.975 123.940 122.820 0.241 0.000 2.340 405 A HA 0.497 4.819 4.320 0.004 0.000 0.268 405 A C 0.048 177.852 177.584 0.367 0.000 1.100 405 A CA -0.544 51.676 52.037 0.305 0.000 0.803 405 A CB 0.417 19.635 19.000 0.363 0.000 1.043 405 A HN -0.005 nan 8.150 nan 0.000 0.488 406 K N 1.341 121.881 120.400 0.234 0.000 2.292 406 K HA 0.520 4.842 4.320 0.004 0.000 0.257 406 K C 0.923 177.317 176.600 -0.344 0.000 0.940 406 K CA -0.028 56.280 56.287 0.035 0.000 0.811 406 K CB 1.812 34.328 32.500 0.026 0.000 1.120 406 K HN 0.678 nan 8.250 nan 0.000 0.428 407 A N 2.998 125.232 122.820 -0.977 0.000 1.883 407 A HA -0.258 4.065 4.320 0.004 0.000 0.217 407 A C 2.222 179.394 177.584 -0.687 0.000 1.186 407 A CA 2.586 53.670 52.037 -1.588 0.000 0.624 407 A CB -0.704 17.006 19.000 -2.151 0.000 0.822 407 A HN 0.844 nan 8.150 nan 0.000 0.444 408 E N -0.927 119.091 120.200 -0.303 0.000 2.085 408 E HA -0.176 4.176 4.350 0.004 0.000 0.194 408 E C 2.023 178.657 176.600 0.058 0.000 0.994 408 E CA 2.080 58.525 56.400 0.075 0.000 0.801 408 E CB -1.621 28.159 29.700 0.133 0.000 0.743 408 E HN 0.651 nan 8.360 nan 0.000 0.453 409 T N 0.487 115.040 114.554 -0.003 0.000 2.770 409 T HA -0.094 4.258 4.350 0.004 0.000 0.263 409 T C 1.840 176.558 174.700 0.031 0.000 1.039 409 T CA 1.160 63.276 62.100 0.027 0.000 1.142 409 T CB -0.085 68.806 68.868 0.038 0.000 0.868 409 T HN 0.413 nan 8.240 nan 0.000 0.435 410 E N 0.494 120.717 120.200 0.039 0.000 2.152 410 E HA -0.052 4.300 4.350 0.004 0.000 0.192 410 E C 1.832 178.438 176.600 0.011 0.000 0.983 410 E CA 0.704 57.179 56.400 0.125 0.000 0.818 410 E CB -0.458 29.441 29.700 0.332 0.000 0.758 410 E HN 0.614 nan 8.360 nan 0.000 0.467 411 Y N 2.113 122.220 120.300 -0.320 0.000 2.128 411 Y HA -0.235 4.317 4.550 0.003 0.000 0.284 411 Y C 2.373 178.112 175.900 -0.268 0.000 1.154 411 Y CA 2.269 59.975 58.100 -0.655 0.000 1.149 411 Y CB -0.130 38.020 38.460 -0.517 0.000 0.976 411 Y HN 0.063 nan 8.280 nan 0.000 0.505 412 E N -0.274 119.843 120.200 -0.138 0.000 2.110 412 E HA -0.291 4.062 4.350 0.004 0.000 0.193 412 E C 2.109 178.614 176.600 -0.159 0.000 0.988 412 E CA 1.371 57.681 56.400 -0.150 0.000 0.804 412 E CB -0.166 29.531 29.700 -0.005 0.000 0.745 412 E HN 0.559 nan 8.360 nan 0.000 0.458 413 E N 0.005 120.148 120.200 -0.096 0.000 2.077 413 E HA -0.180 4.172 4.350 0.004 0.000 0.193 413 E C 1.930 178.475 176.600 -0.091 0.000 0.989 413 E CA 1.661 58.026 56.400 -0.057 0.000 0.800 413 E CB -0.431 29.274 29.700 0.009 0.000 0.746 413 E HN 0.343 nan 8.360 nan 0.000 0.452 414 C N -0.100 119.122 119.300 -0.131 0.000 2.413 414 C HA -0.091 4.371 4.460 0.004 0.000 0.276 414 C C 2.473 177.361 174.990 -0.169 0.000 1.248 414 C CA 0.478 59.426 59.018 -0.117 0.000 1.742 414 C CB -1.037 26.641 27.740 -0.104 0.000 2.017 414 C HN 0.421 nan 8.230 nan 0.000 0.481 415 L N 0.261 121.318 121.223 -0.276 0.000 2.056 415 L HA -0.076 4.266 4.340 0.004 0.000 0.207 415 L C 2.388 179.130 176.870 -0.213 0.000 1.078 415 L CA 1.619 56.304 54.840 -0.259 0.000 0.749 415 L CB -0.900 40.965 42.059 -0.324 0.000 0.901 415 L HN 0.324 nan 8.230 nan 0.000 0.433 416 L N -1.064 120.060 121.223 -0.165 0.000 2.093 416 L HA -0.223 4.119 4.340 0.004 0.000 0.208 416 L C 2.450 179.247 176.870 -0.122 0.000 1.085 416 L CA 1.185 55.952 54.840 -0.122 0.000 0.755 416 L CB -0.463 41.547 42.059 -0.082 0.000 0.904 416 L HN 0.231 nan 8.230 nan 0.000 0.435 417 K N -0.382 119.947 120.400 -0.118 0.000 2.148 417 K HA -0.145 4.177 4.320 0.004 0.000 0.204 417 K C 1.879 178.386 176.600 -0.154 0.000 1.050 417 K CA 1.018 57.246 56.287 -0.099 0.000 0.942 417 K CB 0.005 32.471 32.500 -0.057 0.000 0.724 417 K HN 0.115 nan 8.250 nan 0.000 0.446 418 I N 0.731 121.142 120.570 -0.263 0.000 3.226 418 I HA -0.113 4.059 4.170 0.004 0.000 0.277 418 I C 1.619 177.530 176.117 -0.345 0.000 1.243 418 I CA 1.165 62.221 61.300 -0.407 0.000 1.459 418 I CB -0.007 37.469 38.000 -0.873 0.000 1.093 418 I HN 0.024 nan 8.210 nan 0.000 0.453 419 T N 1.873 116.272 114.554 -0.257 0.000 2.720 419 T HA -0.040 4.312 4.350 0.004 0.000 0.268 419 T C -1.308 173.329 174.700 -0.106 0.000 1.037 419 T CA 0.720 62.713 62.100 -0.178 0.000 1.144 419 T CB -1.108 67.682 68.868 -0.131 0.000 0.864 419 T HN 0.229 nan 8.240 nan 0.000 0.444 423 H N 2.595 121.606 119.070 -0.099 0.000 2.321 423 H HA -0.052 4.506 4.556 0.004 0.000 0.300 423 H C 2.214 177.507 175.328 -0.058 0.000 1.087 423 H CA 1.964 57.971 56.048 -0.067 0.000 1.319 423 H CB 0.445 30.169 29.762 -0.063 0.000 1.379 423 H HN 0.145 nan 8.280 nan 0.000 0.501 424 I N 1.256 121.842 120.570 0.026 0.000 2.394 424 I HA -0.224 3.948 4.170 0.004 0.000 0.251 424 I C 2.471 178.542 176.117 -0.076 0.000 1.136 424 I CA 0.760 62.049 61.300 -0.019 0.000 1.425 424 I CB -0.735 37.261 38.000 -0.006 0.000 1.079 424 I HN 0.277 nan 8.210 nan 0.000 0.425 425 L N -0.143 121.030 121.223 -0.083 0.000 2.551 425 L HA -0.068 4.274 4.340 0.004 0.000 0.228 425 L C 0.813 177.629 176.870 -0.090 0.000 1.153 425 L CA 0.539 55.328 54.840 -0.085 0.000 0.851 425 L CB -0.380 41.633 42.059 -0.077 0.000 0.959 425 L HN 0.307 nan 8.230 nan 0.000 0.451 426 N N 0.000 118.622 118.700 -0.130 0.000 1.763 426 N HA 0.000 4.742 4.740 0.004 0.000 0.220 426 N CA 0.000 52.967 53.050 -0.138 0.000 0.885 426 N CB 0.000 38.411 38.487 -0.126 0.000 1.341 426 N HN 0.000 nan 8.380 nan 0.000 0.667