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 1g3i_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNRA XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXINPEELK QKAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKXXXXGA DVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL 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 0.000 174.549 174.600 -0.085 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 2 S CB 0.000 63.292 63.200 0.153 0.000 0.593 3 E N 0.171 120.215 120.200 -0.261 0.000 2.389 3 E HA 0.455 4.805 4.350 -0.000 0.000 0.281 3 E C -1.077 175.333 176.600 -0.316 0.000 1.111 3 E CA -0.402 55.846 56.400 -0.253 0.000 0.869 3 E CB 0.475 30.028 29.700 -0.244 0.000 1.259 3 E HN 0.128 nan 8.360 nan 0.000 0.434 4 M N 0.488 119.968 119.600 -0.200 0.000 1.876 4 M HA 0.290 4.770 4.480 -0.000 0.000 0.216 4 M C 0.794 176.963 176.300 -0.219 0.000 1.334 4 M CA 0.454 55.650 55.300 -0.174 0.000 0.951 4 M CB 0.050 32.588 32.600 -0.104 0.000 1.271 4 M HN 0.745 nan 8.290 nan 0.000 0.414 5 T N -3.499 110.963 114.554 -0.154 0.000 2.887 5 T HA 0.424 4.774 4.350 -0.000 0.000 0.292 5 T C -2.511 172.148 174.700 -0.069 0.000 1.087 5 T CA -1.791 60.226 62.100 -0.137 0.000 1.009 5 T CB 1.795 70.578 68.868 -0.142 0.000 1.203 5 T HN 0.229 nan 8.240 nan 0.000 0.518 6 P HA -0.142 nan 4.420 nan 0.000 0.212 6 P C 1.578 178.865 177.300 -0.021 0.000 1.174 6 P CA 1.453 64.543 63.100 -0.015 0.000 0.934 6 P CB 0.028 31.727 31.700 -0.001 0.000 0.791 7 R N -0.404 120.081 120.500 -0.024 0.000 2.120 7 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 7 R C 2.317 178.599 176.300 -0.031 0.000 1.123 7 R CA 1.540 57.627 56.100 -0.023 0.000 0.975 7 R CB -0.442 29.845 30.300 -0.021 0.000 0.866 7 R HN 0.167 nan 8.270 nan 0.000 0.446 8 E N 0.235 120.409 120.200 -0.043 0.000 2.077 8 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 8 E C 1.766 178.338 176.600 -0.046 0.000 0.989 8 E CA 1.575 57.945 56.400 -0.050 0.000 0.800 8 E CB -0.005 29.651 29.700 -0.073 0.000 0.746 8 E HN 0.390 nan 8.360 nan 0.000 0.452 9 I N -0.010 120.533 120.570 -0.044 0.000 2.353 9 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 9 I C 2.204 178.301 176.117 -0.033 0.000 1.119 9 I CA 0.427 61.703 61.300 -0.040 0.000 1.417 9 I CB -0.183 37.796 38.000 -0.035 0.000 1.078 9 I HN 0.042 nan 8.210 nan 0.000 0.421 10 V N 0.664 120.562 119.914 -0.026 0.000 2.392 10 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 10 V C 2.565 178.645 176.094 -0.023 0.000 1.059 10 V CA 2.100 64.387 62.300 -0.021 0.000 1.051 10 V CB -0.811 31.003 31.823 -0.014 0.000 0.658 10 V HN 0.385 nan 8.190 nan 0.000 0.455 11 S N -0.043 115.641 115.700 -0.026 0.000 2.378 11 S HA -0.326 4.144 4.470 -0.000 0.000 0.221 11 S C 2.018 176.596 174.600 -0.036 0.000 1.037 11 S CA 1.969 60.151 58.200 -0.030 0.000 1.069 11 S CB -0.488 62.694 63.200 -0.030 0.000 1.006 11 S HN 0.687 nan 8.310 nan 0.000 0.423 12 E N 1.329 121.507 120.200 -0.036 0.000 2.136 12 E HA -0.192 4.158 4.350 -0.000 0.000 0.202 12 E C 1.851 178.450 176.600 -0.003 0.000 1.019 12 E CA 1.398 57.780 56.400 -0.030 0.000 0.819 12 E CB -0.531 29.149 29.700 -0.033 0.000 0.739 12 E HN 0.519 nan 8.360 nan 0.000 0.458 13 L N 0.331 121.544 121.223 -0.017 0.000 2.093 13 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 13 L C 1.953 178.833 176.870 0.016 0.000 1.085 13 L CA 1.307 56.142 54.840 -0.007 0.000 0.755 13 L CB -0.512 41.530 42.059 -0.029 0.000 0.904 13 L HN 0.160 nan 8.230 nan 0.000 0.435 14 D N -0.083 120.310 120.400 -0.011 0.000 2.311 14 D HA -0.197 4.443 4.640 -0.000 0.000 0.212 14 D C 2.146 178.415 176.300 -0.052 0.000 0.972 14 D CA 0.935 54.923 54.000 -0.020 0.000 0.887 14 D CB 0.021 40.806 40.800 -0.025 0.000 0.915 14 D HN 0.468 nan 8.370 nan 0.000 0.497 15 Q N -0.675 119.069 119.800 -0.093 0.000 2.167 15 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 15 Q C 1.118 176.892 176.000 -0.376 0.000 0.970 15 Q CA 1.101 56.706 55.803 -0.329 0.000 0.855 15 Q CB 0.138 28.524 28.738 -0.586 0.000 0.911 15 Q HN 0.493 nan 8.270 nan 0.000 0.438 16 H N -2.156 116.829 119.070 -0.142 0.000 2.885 16 H HA 0.236 4.792 4.556 -0.000 0.000 0.260 16 H C -0.552 174.750 175.328 -0.044 0.000 0.985 16 H CA -0.092 55.909 56.048 -0.078 0.000 1.210 16 H CB 0.857 30.570 29.762 -0.081 0.000 1.466 16 H HN -0.011 nan 8.280 nan 0.000 0.493 17 I N 1.436 122.054 120.570 0.080 0.000 2.474 17 I HA 0.198 4.368 4.170 -0.000 0.000 0.294 17 I C -0.633 175.502 176.117 0.030 0.000 1.005 17 I CA -0.747 60.581 61.300 0.046 0.000 1.113 17 I CB 1.976 39.990 38.000 0.023 0.000 1.289 17 I HN -0.035 nan 8.210 nan 0.000 0.436 18 I N 4.632 125.225 120.570 0.038 0.000 2.353 18 I HA 0.585 4.755 4.170 -0.000 0.000 0.293 18 I C 1.028 177.161 176.117 0.027 0.000 0.992 18 I CA 0.130 61.449 61.300 0.032 0.000 1.268 18 I CB 0.286 38.315 38.000 0.048 0.000 1.387 18 I HN 0.846 nan 8.210 nan 0.000 0.478 19 G N 6.383 115.194 108.800 0.018 0.000 2.569 19 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.259 19 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.259 19 G C -0.340 174.567 174.900 0.013 0.000 1.263 19 G CA -0.288 44.820 45.100 0.013 0.000 0.928 19 G HN 0.653 nan 8.290 nan 0.000 0.572 20 Q N -2.409 117.398 119.800 0.012 0.000 2.443 20 Q HA -0.143 4.197 4.340 -0.000 0.000 0.362 20 Q C 1.316 177.323 176.000 0.012 0.000 1.423 20 Q CA 1.884 57.695 55.803 0.015 0.000 1.037 20 Q CB -1.982 26.768 28.738 0.020 0.000 1.208 20 Q HN 2.040 nan 8.270 nan 0.000 0.334 21 A N 1.503 124.328 122.820 0.010 0.000 1.844 21 A HA -0.124 4.196 4.320 -0.000 0.000 0.212 21 A C 1.523 179.113 177.584 0.009 0.000 1.221 21 A CA 1.231 53.272 52.037 0.007 0.000 0.607 21 A CB -0.055 18.948 19.000 0.005 0.000 0.878 21 A HN 0.520 nan 8.150 nan 0.000 0.451 22 D N 0.702 121.109 120.400 0.010 0.000 2.191 22 D HA -0.265 4.375 4.640 -0.000 0.000 0.190 22 D C 2.154 178.465 176.300 0.017 0.000 1.007 22 D CA 1.928 55.935 54.000 0.012 0.000 0.865 22 D CB -0.668 40.138 40.800 0.011 0.000 0.929 22 D HN 0.434 nan 8.370 nan 0.000 0.447 23 A N 1.248 124.082 122.820 0.022 0.000 1.873 23 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 23 A C 2.152 179.750 177.584 0.024 0.000 1.193 23 A CA 2.222 54.277 52.037 0.030 0.000 0.629 23 A CB -0.604 18.418 19.000 0.035 0.000 0.826 23 A HN 0.199 nan 8.150 nan 0.000 0.447 24 K N -1.024 119.384 120.400 0.013 0.000 2.074 24 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 24 K C 2.398 179.002 176.600 0.007 0.000 1.048 24 K CA 1.787 58.077 56.287 0.004 0.000 0.926 24 K CB -0.189 32.310 32.500 -0.001 0.000 0.713 24 K HN 0.426 nan 8.250 nan 0.000 0.444 25 R N 0.405 120.911 120.500 0.010 0.000 2.082 25 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 25 R C 2.313 178.624 176.300 0.018 0.000 1.136 25 R CA 1.619 57.726 56.100 0.011 0.000 0.935 25 R CB -0.424 29.883 30.300 0.011 0.000 0.842 25 R HN 0.256 nan 8.270 nan 0.000 0.430 26 A N 0.304 123.138 122.820 0.024 0.000 1.869 26 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 26 A C 2.250 179.857 177.584 0.039 0.000 1.203 26 A CA 2.524 54.580 52.037 0.032 0.000 0.638 26 A CB -1.189 17.834 19.000 0.038 0.000 0.831 26 A HN 0.338 nan 8.150 nan 0.000 0.450 27 V N -2.307 117.631 119.914 0.039 0.000 2.594 27 V HA -0.002 4.118 4.120 -0.000 0.000 0.253 27 V C 2.528 178.640 176.094 0.030 0.000 1.069 27 V CA 1.666 63.991 62.300 0.042 0.000 1.082 27 V CB -1.763 30.081 31.823 0.035 0.000 0.680 27 V HN 0.609 nan 8.190 nan 0.000 0.469 28 A N 2.558 125.389 122.820 0.020 0.000 1.832 28 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 28 A C 2.222 179.822 177.584 0.027 0.000 1.200 28 A CA 2.141 54.186 52.037 0.013 0.000 0.610 28 A CB -0.752 18.251 19.000 0.004 0.000 0.842 28 A HN 0.752 nan 8.150 nan 0.000 0.444 29 I N -2.130 118.458 120.570 0.030 0.000 2.399 29 I HA -0.195 3.975 4.170 -0.000 0.000 0.254 29 I C 2.347 178.495 176.117 0.051 0.000 1.146 29 I CA 1.587 62.911 61.300 0.041 0.000 1.412 29 I CB -0.651 37.371 38.000 0.037 0.000 1.076 29 I HN 0.231 nan 8.210 nan 0.000 0.432 30 A N 1.825 124.675 122.820 0.049 0.000 1.854 30 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 30 A C 2.266 179.886 177.584 0.060 0.000 1.192 30 A CA 1.516 53.587 52.037 0.056 0.000 0.611 30 A CB -0.917 18.119 19.000 0.060 0.000 0.832 30 A HN 0.451 nan 8.150 nan 0.000 0.442 31 L N -0.242 121.013 121.223 0.052 0.000 2.083 31 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 31 L C 2.324 179.240 176.870 0.077 0.000 1.083 31 L CA 2.307 57.178 54.840 0.053 0.000 0.752 31 L CB -0.780 41.297 42.059 0.031 0.000 0.899 31 L HN 0.389 nan 8.230 nan 0.000 0.433 32 R N 0.148 120.696 120.500 0.079 0.000 2.075 32 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 32 R C 2.020 178.434 176.300 0.191 0.000 1.126 32 R CA 1.501 57.678 56.100 0.129 0.000 0.963 32 R CB -0.828 29.529 30.300 0.095 0.000 0.858 32 R HN 0.435 nan 8.270 nan 0.000 0.435 33 N N 0.484 119.257 118.700 0.122 0.000 2.348 33 N HA -0.180 4.560 4.740 -0.000 0.000 0.185 33 N C 1.581 177.134 175.510 0.072 0.000 1.019 33 N CA 0.978 54.083 53.050 0.093 0.000 0.880 33 N CB -0.191 38.331 38.487 0.059 0.000 0.965 33 N HN 0.172 nan 8.380 nan 0.000 0.437 34 R N -0.323 120.231 120.500 0.090 0.000 2.081 34 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 34 R C 2.039 178.386 176.300 0.078 0.000 1.131 34 R CA 1.350 57.485 56.100 0.059 0.000 0.960 34 R CB -0.524 29.816 30.300 0.067 0.000 0.856 34 R HN 0.378 nan 8.270 nan 0.000 0.436 35 W N 0.939 122.225 121.300 -0.023 0.000 2.418 35 W HA -0.068 4.592 4.660 -0.000 0.000 0.292 35 W C 1.606 178.113 176.519 -0.020 0.000 1.213 35 W CA 1.229 58.562 57.345 -0.021 0.000 1.283 35 W CB -0.083 29.369 29.460 -0.014 0.000 1.119 35 W HN -0.051 nan 8.180 nan 0.000 0.542 36 R N 0.452 120.866 120.500 -0.143 0.000 2.088 36 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 36 R C 1.815 177.903 176.300 -0.354 0.000 1.136 36 R CA 1.644 57.509 56.100 -0.392 0.000 0.926 36 R CB -0.949 29.307 30.300 -0.073 0.000 0.837 36 R HN 0.130 nan 8.270 nan 0.000 0.429 37 R N 1.114 121.500 120.500 -0.190 0.000 2.893 37 R HA -0.083 4.257 4.340 -0.000 0.000 0.279 37 R C 0.647 176.817 176.300 -0.217 0.000 1.076 37 R CA 0.604 56.600 56.100 -0.172 0.000 1.203 37 R CB 0.208 30.430 30.300 -0.131 0.000 1.137 37 R HN 0.322 nan 8.270 nan 0.000 0.541 38 M N 0.041 119.533 119.600 -0.180 0.000 2.856 38 M HA -0.285 4.195 4.480 -0.000 0.000 0.189 38 M C -0.215 175.960 176.300 -0.208 0.000 0.612 38 M CA 1.883 57.087 55.300 -0.160 0.000 0.673 38 M CB -0.626 31.889 32.600 -0.141 0.000 2.440 38 M HN 0.877 nan 8.290 nan 0.000 0.437 39 Q N -0.522 119.121 119.800 -0.261 0.000 2.043 39 Q HA 0.470 4.810 4.340 -0.000 0.000 0.219 39 Q C -0.444 175.424 176.000 -0.220 0.000 0.762 39 Q CA -0.044 55.565 55.803 -0.322 0.000 0.943 39 Q CB 0.687 29.047 28.738 -0.630 0.000 1.194 39 Q HN 0.704 nan 8.270 nan 0.000 0.447 40 L N 0.949 122.072 121.223 -0.167 0.000 2.431 40 L HA 0.438 4.778 4.340 -0.000 0.000 0.260 40 L C 0.297 177.125 176.870 -0.070 0.000 1.098 40 L CA -1.045 53.729 54.840 -0.109 0.000 0.800 40 L CB 0.749 42.755 42.059 -0.089 0.000 1.210 40 L HN 0.059 nan 8.230 nan 0.000 0.465 41 Q N 0.558 120.330 119.800 -0.047 0.000 2.293 41 Q HA 0.015 4.355 4.340 -0.000 0.000 0.251 41 Q C 0.629 176.622 176.000 -0.012 0.000 0.930 41 Q CA -0.138 55.648 55.803 -0.029 0.000 0.893 41 Q CB 1.513 30.237 28.738 -0.024 0.000 1.215 41 Q HN 0.480 nan 8.270 nan 0.000 0.425 42 E N 3.419 123.614 120.200 -0.008 0.000 2.335 42 E HA -0.259 4.091 4.350 -0.000 0.000 0.236 42 E C -1.080 175.536 176.600 0.026 0.000 1.103 42 E CA 2.736 59.139 56.400 0.004 0.000 1.010 42 E CB -1.043 28.649 29.700 -0.013 0.000 0.859 42 E HN 0.531 nan 8.360 nan 0.000 0.473 43 P HA -0.171 nan 4.420 nan 0.000 0.213 43 P C 1.572 178.903 177.300 0.050 0.000 1.176 43 P CA 1.694 64.811 63.100 0.028 0.000 0.919 43 P CB -0.139 31.569 31.700 0.013 0.000 0.791 44 L N -1.660 119.582 121.223 0.032 0.000 2.179 44 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 44 L C 2.683 179.577 176.870 0.041 0.000 1.096 44 L CA 0.821 55.680 54.840 0.031 0.000 0.779 44 L CB -0.587 41.474 42.059 0.003 0.000 0.922 44 L HN -0.138 nan 8.230 nan 0.000 0.443 45 R N -0.680 119.840 120.500 0.033 0.000 2.226 45 R HA -0.237 4.103 4.340 -0.000 0.000 0.246 45 R C 1.760 178.111 176.300 0.084 0.000 1.161 45 R CA 1.554 57.666 56.100 0.020 0.000 0.997 45 R CB -0.065 30.248 30.300 0.021 0.000 0.870 45 R HN 0.388 nan 8.270 nan 0.000 0.465 46 H N -1.280 117.814 119.070 0.041 0.000 2.885 46 H HA 0.181 4.737 4.556 -0.000 0.000 0.260 46 H C 1.368 176.794 175.328 0.164 0.000 0.985 46 H CA 0.100 56.237 56.048 0.148 0.000 1.210 46 H CB 0.742 30.572 29.762 0.114 0.000 1.466 46 H HN 0.082 nan 8.280 nan 0.000 0.493 47 E N 0.123 120.412 120.200 0.149 0.000 2.112 47 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 47 E C 0.390 177.033 176.600 0.071 0.000 0.979 47 E CA 0.269 56.723 56.400 0.089 0.000 0.814 47 E CB -0.089 29.648 29.700 0.062 0.000 0.762 47 E HN 0.126 nan 8.360 nan 0.000 0.460 48 V N 2.390 122.347 119.914 0.071 0.000 2.715 48 V HA 0.101 4.221 4.120 -0.000 0.000 0.299 48 V C 0.011 176.178 176.094 0.121 0.000 1.054 48 V CA 0.357 62.693 62.300 0.059 0.000 1.077 48 V CB 1.071 32.907 31.823 0.022 0.000 0.972 48 V HN 0.321 nan 8.190 nan 0.000 0.484 49 T N 4.467 119.075 114.554 0.090 0.000 2.907 49 T HA 0.669 5.019 4.350 -0.000 0.000 0.292 49 T C -2.786 171.975 174.700 0.101 0.000 1.043 49 T CA -1.973 60.198 62.100 0.119 0.000 1.003 49 T CB 1.512 70.403 68.868 0.039 0.000 1.084 49 T HN 0.568 nan 8.240 nan 0.000 0.483 50 P HA 0.098 nan 4.420 nan 0.000 0.264 50 P C -0.083 177.271 177.300 0.091 0.000 1.173 50 P CA -0.175 62.991 63.100 0.111 0.000 0.761 50 P CB 0.325 32.111 31.700 0.143 0.000 0.794 51 K N 2.410 122.858 120.400 0.079 0.000 3.101 51 K HA 0.156 4.476 4.320 -0.000 0.000 0.229 51 K C -0.268 176.378 176.600 0.076 0.000 1.232 51 K CA -0.443 55.883 56.287 0.066 0.000 1.210 51 K CB -1.065 31.465 32.500 0.050 0.000 1.284 51 K HN 0.503 nan 8.250 nan 0.000 0.448 52 N N 0.949 119.713 118.700 0.106 0.000 1.773 52 N HA -0.207 4.533 4.740 -0.000 0.000 0.341 52 N C -0.317 175.250 175.510 0.095 0.000 1.201 52 N CA 0.878 54.006 53.050 0.130 0.000 0.799 52 N CB 0.072 38.649 38.487 0.149 0.000 1.006 52 N HN 0.261 nan 8.380 nan 0.000 0.507 53 I N 0.960 121.596 120.570 0.111 0.000 2.562 53 I HA 0.411 4.581 4.170 -0.000 0.000 0.301 53 I C -0.690 175.480 176.117 0.087 0.000 1.003 53 I CA -0.969 60.384 61.300 0.089 0.000 1.127 53 I CB 1.608 39.671 38.000 0.105 0.000 1.304 53 I HN 0.316 nan 8.210 nan 0.000 0.446 54 L N 6.262 127.518 121.223 0.055 0.000 2.377 54 L HA 0.544 4.884 4.340 -0.000 0.000 0.270 54 L C -0.935 175.963 176.870 0.046 0.000 0.991 54 L CA -0.302 54.565 54.840 0.045 0.000 0.851 54 L CB 1.097 43.148 42.059 -0.012 0.000 1.218 54 L HN 0.505 nan 8.230 nan 0.000 0.420 55 M N 5.682 125.346 119.600 0.105 0.000 2.144 55 M HA 0.383 4.863 4.480 -0.000 0.000 0.356 55 M C -0.874 175.498 176.300 0.120 0.000 1.217 55 M CA -0.338 55.029 55.300 0.113 0.000 1.087 55 M CB 1.181 33.889 32.600 0.178 0.000 1.609 55 M HN 0.392 nan 8.290 nan 0.000 0.467 56 I N 2.234 122.844 120.570 0.066 0.000 2.412 56 I HA 0.848 5.018 4.170 -0.000 0.000 0.296 56 I C 0.541 176.725 176.117 0.111 0.000 0.987 56 I CA -0.151 61.207 61.300 0.097 0.000 1.180 56 I CB 1.835 39.809 38.000 -0.043 0.000 1.340 56 I HN 0.825 nan 8.210 nan 0.000 0.455 57 G N 5.125 114.013 108.800 0.147 0.000 2.356 57 G HA2 0.560 4.520 3.960 -0.000 0.000 0.294 57 G HA3 0.560 4.520 3.960 -0.000 0.000 0.294 57 G C -3.343 171.612 174.900 0.093 0.000 1.423 57 G CA -0.739 44.420 45.100 0.100 0.000 0.806 57 G HN 0.303 nan 8.290 nan 0.000 0.527 58 P HA 0.387 nan 4.420 nan 0.000 0.297 58 P C 0.026 177.354 177.300 0.047 0.000 1.303 58 P CA -0.138 62.987 63.100 0.042 0.000 0.753 58 P CB 0.411 32.120 31.700 0.015 0.000 1.281 59 T N -0.076 114.498 114.554 0.034 0.000 2.851 59 T HA 0.407 4.757 4.350 -0.000 0.000 0.298 59 T C 0.609 175.336 174.700 0.045 0.000 0.977 59 T CA 0.384 62.507 62.100 0.038 0.000 1.126 59 T CB -0.389 68.494 68.868 0.025 0.000 0.916 59 T HN 0.816 nan 8.240 nan 0.000 0.529 60 G N 1.920 110.750 108.800 0.051 0.000 2.247 60 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.260 60 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.260 60 G C 0.396 175.335 174.900 0.066 0.000 0.852 60 G CA 0.281 45.410 45.100 0.049 0.000 1.281 60 G HN 1.398 nan 8.290 nan 0.000 0.378 61 V N -1.095 118.856 119.914 0.062 0.000 3.329 61 V HA 0.730 4.850 4.120 -0.000 0.000 0.317 61 V C 1.471 177.596 176.094 0.052 0.000 1.495 61 V CA 0.797 63.135 62.300 0.062 0.000 1.105 61 V CB 0.014 31.864 31.823 0.044 0.000 0.985 61 V HN 2.257 nan 8.190 nan 0.000 0.475 62 G N 0.989 109.815 108.800 0.044 0.000 2.545 62 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.195 62 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.195 62 G C 0.896 175.799 174.900 0.006 0.000 1.009 62 G CA 0.246 45.359 45.100 0.021 0.000 0.703 62 G HN 0.365 nan 8.290 nan 0.000 0.479 63 K N 0.287 120.720 120.400 0.055 0.000 2.044 63 K HA -0.230 4.090 4.320 -0.000 0.000 0.224 63 K C 2.447 179.003 176.600 -0.074 0.000 1.056 63 K CA 2.455 58.800 56.287 0.098 0.000 0.962 63 K CB -0.753 31.898 32.500 0.250 0.000 0.730 63 K HN 0.421 nan 8.250 nan 0.000 0.453 64 T N 1.303 115.772 114.554 -0.142 0.000 2.708 64 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 64 T C 1.764 176.245 174.700 -0.366 0.000 1.037 64 T CA 1.140 62.965 62.100 -0.459 0.000 1.146 64 T CB -0.158 68.579 68.868 -0.218 0.000 0.865 64 T HN 0.220 nan 8.240 nan 0.000 0.435 65 E N 0.933 121.012 120.200 -0.202 0.000 2.038 65 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 65 E C 2.295 178.761 176.600 -0.223 0.000 1.000 65 E CA 0.959 57.245 56.400 -0.190 0.000 0.803 65 E CB -0.469 29.173 29.700 -0.097 0.000 0.750 65 E HN 0.512 nan 8.360 nan 0.000 0.448 66 I N 0.957 121.431 120.570 -0.161 0.000 2.151 66 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 66 I C 2.510 178.517 176.117 -0.184 0.000 1.080 66 I CA 1.357 62.578 61.300 -0.132 0.000 1.339 66 I CB -0.399 37.565 38.000 -0.061 0.000 1.039 66 I HN 0.035 nan 8.210 nan 0.000 0.409 67 A N 0.423 123.093 122.820 -0.251 0.000 1.873 67 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 67 A C 2.456 179.742 177.584 -0.496 0.000 1.186 67 A CA 1.534 53.427 52.037 -0.240 0.000 0.616 67 A CB -0.614 18.186 19.000 -0.333 0.000 0.823 67 A HN 0.293 nan 8.150 nan 0.000 0.442 68 R N -0.986 119.059 120.500 -0.758 0.000 2.081 68 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 68 R C 2.436 178.322 176.300 -0.690 0.000 1.131 68 R CA 1.176 56.595 56.100 -1.134 0.000 0.960 68 R CB -0.152 29.723 30.300 -0.708 0.000 0.856 68 R HN 0.326 nan 8.270 nan 0.000 0.436 69 R N 0.577 120.803 120.500 -0.456 0.000 2.073 69 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 69 R C 2.285 178.412 176.300 -0.288 0.000 1.134 69 R CA 0.919 56.797 56.100 -0.370 0.000 0.952 69 R CB -1.130 28.966 30.300 -0.341 0.000 0.850 69 R HN 0.216 nan 8.270 nan 0.000 0.433 70 L N 1.044 122.127 121.223 -0.233 0.000 1.997 70 L HA -0.237 4.103 4.340 -0.000 0.000 0.216 70 L C 2.310 179.102 176.870 -0.130 0.000 1.074 70 L CA 2.407 57.163 54.840 -0.139 0.000 0.763 70 L CB -0.910 41.104 42.059 -0.076 0.000 0.890 70 L HN 0.225 nan 8.230 nan 0.000 0.434 71 A N -0.853 121.859 122.820 -0.179 0.000 1.873 71 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 71 A C 2.362 179.871 177.584 -0.125 0.000 1.193 71 A CA 2.322 54.292 52.037 -0.112 0.000 0.629 71 A CB -0.786 18.109 19.000 -0.175 0.000 0.826 71 A HN 0.455 nan 8.150 nan 0.000 0.447 72 K N 0.069 120.343 120.400 -0.210 0.000 2.020 72 K HA -0.169 4.151 4.320 -0.000 0.000 0.212 72 K C 1.747 178.278 176.600 -0.115 0.000 1.050 72 K CA 1.995 58.183 56.287 -0.165 0.000 0.929 72 K CB -0.761 31.607 32.500 -0.221 0.000 0.714 72 K HN 0.576 nan 8.250 nan 0.000 0.443 73 L N -1.908 119.241 121.223 -0.125 0.000 2.551 73 L HA 0.252 4.592 4.340 -0.000 0.000 0.228 73 L C 1.610 178.446 176.870 -0.057 0.000 1.153 73 L CA 1.681 56.470 54.840 -0.085 0.000 0.851 73 L CB -0.453 41.553 42.059 -0.090 0.000 0.959 73 L HN 0.078 nan 8.230 nan 0.000 0.451 74 A N -0.149 122.640 122.820 -0.052 0.000 2.348 74 A HA 0.163 4.483 4.320 -0.000 0.000 0.224 74 A C 1.008 178.583 177.584 -0.014 0.000 1.227 74 A CA 0.269 52.291 52.037 -0.025 0.000 0.885 74 A CB -0.661 18.332 19.000 -0.011 0.000 0.933 74 A HN 0.590 nan 8.150 nan 0.000 0.506 75 N N -1.133 117.553 118.700 -0.024 0.000 2.696 75 N HA -0.154 4.586 4.740 -0.000 0.000 0.256 75 N C -0.341 175.171 175.510 0.003 0.000 1.031 75 N CA 0.802 53.845 53.050 -0.013 0.000 0.730 75 N CB -1.307 37.175 38.487 -0.009 0.000 0.894 75 N HN 0.804 nan 8.380 nan 0.000 0.544 76 A N 0.960 123.787 122.820 0.012 0.000 2.365 76 A HA 0.749 5.069 4.320 -0.000 0.000 0.318 76 A C -2.559 175.064 177.584 0.065 0.000 1.091 76 A CA -1.549 50.509 52.037 0.035 0.000 0.763 76 A CB 1.270 20.295 19.000 0.042 0.000 1.248 76 A HN 0.245 nan 8.150 nan 0.000 0.442 77 P HA 0.261 nan 4.420 nan 0.000 0.266 77 P C -1.080 176.293 177.300 0.121 0.000 1.215 77 P CA 0.653 63.792 63.100 0.065 0.000 0.763 77 P CB -0.025 31.688 31.700 0.022 0.000 0.806 78 F N 5.545 125.481 119.950 -0.023 0.000 2.561 78 F HA 0.764 5.291 4.527 -0.000 0.000 0.321 78 F C -1.012 174.789 175.800 0.003 0.000 1.065 78 F CA -1.123 56.866 58.000 -0.019 0.000 0.934 78 F CB 1.348 40.331 39.000 -0.028 0.000 1.215 78 F HN 0.165 nan 8.300 nan 0.000 0.471 79 I N 4.265 124.294 120.570 -0.900 0.000 2.731 79 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 79 I C -2.000 173.736 176.117 -0.635 0.000 1.399 79 I CA -0.478 60.521 61.300 -0.502 0.000 1.048 79 I CB 1.821 39.709 38.000 -0.187 0.000 1.345 79 I HN 0.669 nan 8.210 nan 0.000 0.425 80 K N 6.917 127.179 120.400 -0.229 0.000 2.203 80 K HA 0.924 5.244 4.320 -0.000 0.000 0.251 80 K C -1.606 175.028 176.600 0.058 0.000 0.944 80 K CA -0.630 55.664 56.287 0.013 0.000 0.829 80 K CB 1.940 34.604 32.500 0.272 0.000 1.125 80 K HN 0.720 nan 8.250 nan 0.000 0.430 81 V N -0.397 119.567 119.914 0.084 0.000 2.851 81 V HA 0.432 4.552 4.120 -0.000 0.000 0.307 81 V C -1.065 175.068 176.094 0.065 0.000 1.129 81 V CA -1.037 61.311 62.300 0.081 0.000 0.932 81 V CB 1.564 33.485 31.823 0.163 0.000 1.024 81 V HN 0.930 nan 8.190 nan 0.000 0.426 82 E N 2.617 122.825 120.200 0.014 0.000 2.338 82 E HA 0.654 5.004 4.350 -0.000 0.000 0.272 82 E C 1.156 177.780 176.600 0.040 0.000 1.029 82 E CA 0.512 56.910 56.400 -0.003 0.000 0.872 82 E CB 1.859 31.532 29.700 -0.044 0.000 1.015 82 E HN 1.021 nan 8.360 nan 0.000 0.417 83 A N 2.808 125.665 122.820 0.062 0.000 1.930 83 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 83 A C 1.951 179.639 177.584 0.172 0.000 1.175 83 A CA 1.882 54.012 52.037 0.155 0.000 0.627 83 A CB -0.790 18.240 19.000 0.050 0.000 0.815 83 A HN 0.764 nan 8.150 nan 0.000 0.443 84 T N -1.689 112.885 114.554 0.034 0.000 3.072 84 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 84 T C 1.636 176.288 174.700 -0.081 0.000 1.127 84 T CA 1.204 63.303 62.100 -0.002 0.000 1.107 84 T CB -0.254 68.594 68.868 -0.034 0.000 0.910 84 T HN 0.560 nan 8.240 nan 0.000 0.513 85 K N 0.842 121.107 120.400 -0.224 0.000 2.218 85 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 85 K C 0.458 176.684 176.600 -0.624 0.000 1.046 85 K CA 1.208 57.190 56.287 -0.508 0.000 0.933 85 K CB -0.300 31.707 32.500 -0.821 0.000 0.728 85 K HN 0.529 nan 8.250 nan 0.000 0.454 86 F N 0.596 120.534 119.950 -0.020 0.000 2.639 86 F HA 0.174 4.701 4.527 -0.000 0.000 0.302 86 F C 0.790 176.578 175.800 -0.021 0.000 1.097 86 F CA -0.541 57.448 58.000 -0.019 0.000 1.294 86 F CB -0.116 38.872 39.000 -0.020 0.000 1.027 86 F HN -0.226 nan 8.300 nan 0.000 0.550 96 V N 3.781 123.668 119.914 -0.045 0.000 2.427 96 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 96 V C 1.125 177.131 176.094 -0.147 0.000 1.051 96 V CA 2.249 64.315 62.300 -0.389 0.000 1.048 96 V CB -0.122 31.365 31.823 -0.559 0.000 0.666 96 V HN 0.718 nan 8.190 nan 0.000 0.456 97 D N 0.102 120.467 120.400 -0.059 0.000 2.311 97 D HA -0.138 4.502 4.640 -0.000 0.000 0.212 97 D C 2.328 178.646 176.300 0.030 0.000 0.972 97 D CA 1.504 55.495 54.000 -0.015 0.000 0.887 97 D CB -0.155 40.642 40.800 -0.004 0.000 0.915 97 D HN 0.661 nan 8.370 nan 0.000 0.497 98 S N 0.632 116.375 115.700 0.071 0.000 2.383 98 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 98 S C 2.209 176.867 174.600 0.096 0.000 1.030 98 S CA 0.560 58.818 58.200 0.097 0.000 1.002 98 S CB -0.677 62.611 63.200 0.148 0.000 0.829 98 S HN 0.281 nan 8.310 nan 0.000 0.467 99 I N 1.580 122.218 120.570 0.112 0.000 2.113 99 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 99 I C 2.264 178.414 176.117 0.055 0.000 1.064 99 I CA 1.487 62.845 61.300 0.098 0.000 1.320 99 I CB -0.503 37.554 38.000 0.095 0.000 1.028 99 I HN 0.300 nan 8.210 nan 0.000 0.406 100 I N 0.235 120.836 120.570 0.052 0.000 2.493 100 I HA -0.216 3.954 4.170 -0.000 0.000 0.254 100 I C 2.543 178.687 176.117 0.045 0.000 1.160 100 I CA 1.323 62.649 61.300 0.043 0.000 1.445 100 I CB -1.419 36.612 38.000 0.050 0.000 1.086 100 I HN 0.275 nan 8.210 nan 0.000 0.433 101 R N 1.087 121.618 120.500 0.052 0.000 2.064 101 R HA -0.164 4.176 4.340 -0.000 0.000 0.228 101 R C 1.995 178.334 176.300 0.065 0.000 1.144 101 R CA 1.811 57.946 56.100 0.058 0.000 0.932 101 R CB -0.097 30.234 30.300 0.051 0.000 0.833 101 R HN 0.202 nan 8.270 nan 0.000 0.429 102 D N 0.687 121.122 120.400 0.058 0.000 2.149 102 D HA -0.216 4.424 4.640 -0.000 0.000 0.194 102 D C 1.823 178.148 176.300 0.042 0.000 1.001 102 D CA 1.051 55.083 54.000 0.052 0.000 0.849 102 D CB -0.324 40.504 40.800 0.047 0.000 0.939 102 D HN 0.134 nan 8.370 nan 0.000 0.449 103 L N 0.933 122.170 121.223 0.024 0.000 1.955 103 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 103 L C 2.275 179.157 176.870 0.019 0.000 1.072 103 L CA 2.055 56.896 54.840 0.001 0.000 0.755 103 L CB -1.199 40.844 42.059 -0.025 0.000 0.888 103 L HN -0.008 nan 8.230 nan 0.000 0.432 104 T N -0.623 113.954 114.554 0.038 0.000 2.685 104 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 104 T C 1.576 176.303 174.700 0.045 0.000 1.034 104 T CA 1.668 63.797 62.100 0.048 0.000 1.149 104 T CB -0.536 68.396 68.868 0.107 0.000 0.860 104 T HN 0.398 nan 8.240 nan 0.000 0.449 105 D N 0.356 120.819 120.400 0.104 0.000 2.123 105 D HA -0.079 4.561 4.640 -0.000 0.000 0.196 105 D C 2.373 178.698 176.300 0.043 0.000 0.992 105 D CA 1.188 55.262 54.000 0.123 0.000 0.833 105 D CB -0.455 40.418 40.800 0.122 0.000 0.954 105 D HN 0.291 nan 8.370 nan 0.000 0.455 106 S N -0.560 115.160 115.700 0.033 0.000 2.356 106 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 106 S C 2.085 176.684 174.600 -0.001 0.000 1.032 106 S CA 1.571 59.786 58.200 0.025 0.000 1.005 106 S CB -0.409 62.814 63.200 0.037 0.000 0.867 106 S HN 0.278 nan 8.310 nan 0.000 0.449 107 A N 2.121 124.931 122.820 -0.016 0.000 1.940 107 A HA -0.193 4.127 4.320 -0.000 0.000 0.221 107 A C 2.243 179.781 177.584 -0.076 0.000 1.190 107 A CA 2.018 54.031 52.037 -0.039 0.000 0.647 107 A CB -0.713 18.259 19.000 -0.046 0.000 0.821 107 A HN 0.545 nan 8.150 nan 0.000 0.457 108 M N -0.851 118.668 119.600 -0.135 0.000 2.139 108 M HA -0.131 4.349 4.480 -0.000 0.000 0.260 108 M C 2.118 178.378 176.300 -0.067 0.000 1.078 108 M CA 2.177 57.382 55.300 -0.159 0.000 1.106 108 M CB -1.313 31.137 32.600 -0.250 0.000 1.275 108 M HN 0.564 nan 8.290 nan 0.000 0.425 109 K N 0.019 120.398 120.400 -0.035 0.000 2.148 109 K HA -0.278 4.042 4.320 -0.000 0.000 0.213 109 K C 1.948 178.541 176.600 -0.010 0.000 1.050 109 K CA 1.963 58.245 56.287 -0.009 0.000 0.932 109 K CB -0.378 32.126 32.500 0.007 0.000 0.717 109 K HN 0.123 nan 8.250 nan 0.000 0.462 110 L N 0.445 121.660 121.223 -0.012 0.000 1.948 110 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 110 L C 2.240 179.102 176.870 -0.013 0.000 1.074 110 L CA 1.512 56.347 54.840 -0.008 0.000 0.753 110 L CB -0.919 41.138 42.059 -0.003 0.000 0.888 110 L HN 0.063 nan 8.230 nan 0.000 0.432 111 V N 0.212 120.113 119.914 -0.022 0.000 2.250 111 V HA -0.401 3.719 4.120 -0.000 0.000 0.250 111 V C 2.843 178.926 176.094 -0.017 0.000 1.060 111 V CA 2.388 64.675 62.300 -0.021 0.000 1.030 111 V CB -0.600 31.204 31.823 -0.032 0.000 0.643 111 V HN 0.585 nan 8.190 nan 0.000 0.445 112 R N -0.457 120.030 120.500 -0.022 0.000 2.132 112 R HA -0.315 4.025 4.340 -0.000 0.000 0.233 112 R C 2.492 178.789 176.300 -0.006 0.000 1.125 112 R CA 2.699 58.791 56.100 -0.013 0.000 0.914 112 R CB -0.667 29.625 30.300 -0.013 0.000 0.845 112 R HN 0.681 nan 8.270 nan 0.000 0.431 113 Q N 0.442 120.240 119.800 -0.004 0.000 2.156 113 Q HA -0.284 4.056 4.340 -0.000 0.000 0.211 113 Q C 1.647 177.647 176.000 -0.001 0.000 0.995 113 Q CA 2.499 58.302 55.803 -0.001 0.000 0.877 113 Q CB -0.156 28.583 28.738 0.000 0.000 0.920 113 Q HN 0.716 nan 8.270 nan 0.000 0.416 114 Q N -1.224 118.575 119.800 -0.002 0.000 2.322 114 Q HA 0.012 4.352 4.340 -0.000 0.000 0.203 114 Q C 0.951 176.950 176.000 -0.000 0.000 0.923 114 Q CA 0.639 56.441 55.803 -0.001 0.000 0.949 114 Q CB 0.507 29.244 28.738 -0.001 0.000 1.039 114 Q HN 0.234 nan 8.270 nan 0.000 0.496 115 E N 1.415 121.614 120.200 -0.001 0.000 2.175 115 E HA 0.007 4.357 4.350 -0.000 0.000 0.195 115 E C 1.454 178.055 176.600 0.002 0.000 0.934 115 E CA 0.501 56.901 56.400 0.000 0.000 0.870 115 E CB 0.096 29.795 29.700 -0.001 0.000 0.838 115 E HN 0.507 nan 8.360 nan 0.000 0.474 116 I N -0.839 119.733 120.570 0.002 0.000 3.241 116 I HA 0.139 4.309 4.170 -0.000 0.000 0.280 116 I C 1.682 177.801 176.117 0.003 0.000 1.320 116 I CA 1.080 62.382 61.300 0.003 0.000 1.413 116 I CB -0.415 37.587 38.000 0.004 0.000 1.060 116 I HN 0.061 nan 8.210 nan 0.000 0.500 117 A N 1.983 124.805 122.820 0.003 0.000 1.911 117 A HA -0.020 4.300 4.320 -0.000 0.000 0.212 117 A C 2.285 179.871 177.584 0.003 0.000 1.189 117 A CA 1.357 53.395 52.037 0.002 0.000 0.639 117 A CB -0.346 18.655 19.000 0.002 0.000 0.839 117 A HN 0.549 nan 8.150 nan 0.000 0.449 118 K N -0.983 119.418 120.400 0.003 0.000 2.276 118 K HA 0.150 4.470 4.320 -0.000 0.000 0.198 118 K C 1.039 177.641 176.600 0.003 0.000 1.052 118 K CA 1.111 57.400 56.287 0.003 0.000 0.984 118 K CB -0.239 32.263 32.500 0.003 0.000 0.836 118 K HN 0.174 nan 8.250 nan 0.000 0.490 119 N N 0.725 119.428 118.700 0.004 0.000 2.421 119 N HA 0.017 4.757 4.740 -0.000 0.000 0.201 119 N C 0.820 176.332 175.510 0.004 0.000 1.198 119 N CA 0.197 53.249 53.050 0.004 0.000 0.838 119 N CB 0.259 38.748 38.487 0.004 0.000 1.011 119 N HN 0.208 nan 8.380 nan 0.000 0.463 120 R N 0.419 120.921 120.500 0.004 0.000 2.142 120 R HA 0.318 4.658 4.340 -0.000 0.000 0.204 120 R C 0.693 176.995 176.300 0.003 0.000 1.059 120 R CA 0.452 56.554 56.100 0.004 0.000 1.055 120 R CB -0.506 29.796 30.300 0.004 0.000 0.976 120 R HN 0.027 nan 8.270 nan 0.000 0.483 236 N N 1.233 119.939 118.700 0.010 0.000 4.213 236 N HA -0.102 4.638 4.740 -0.000 0.000 0.325 236 N C -2.653 172.866 175.510 0.015 0.000 2.172 236 N CA 0.381 53.438 53.050 0.012 0.000 2.937 236 N CB -0.094 38.400 38.487 0.011 0.000 0.317 236 N HN 0.066 nan 8.380 nan 0.000 0.727 237 P HA -0.065 nan 4.420 nan 0.000 0.213 237 P C 0.953 178.270 177.300 0.028 0.000 1.170 237 P CA 1.043 64.160 63.100 0.027 0.000 0.889 237 P CB 0.081 31.800 31.700 0.031 0.000 0.782 238 E N 0.108 120.324 120.200 0.026 0.000 2.082 238 E HA -0.286 4.064 4.350 -0.000 0.000 0.215 238 E C 2.016 178.628 176.600 0.020 0.000 1.048 238 E CA 1.693 58.108 56.400 0.025 0.000 0.869 238 E CB -1.045 28.667 29.700 0.020 0.000 0.773 238 E HN 0.305 nan 8.360 nan 0.000 0.466 239 E N 0.181 120.389 120.200 0.015 0.000 2.114 239 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 239 E C 2.140 178.743 176.600 0.006 0.000 1.008 239 E CA 1.019 57.425 56.400 0.010 0.000 0.810 239 E CB -0.222 29.483 29.700 0.008 0.000 0.739 239 E HN 0.064 nan 8.360 nan 0.000 0.456 240 L N 0.722 121.948 121.223 0.005 0.000 1.943 240 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 240 L C 2.255 179.113 176.870 -0.021 0.000 1.074 240 L CA 2.015 56.850 54.840 -0.008 0.000 0.759 240 L CB -0.598 41.458 42.059 -0.006 0.000 0.888 240 L HN 0.031 nan 8.230 nan 0.000 0.433 241 K N -1.036 119.362 120.400 -0.004 0.000 2.015 241 K HA -0.318 4.002 4.320 -0.000 0.000 0.216 241 K C 2.205 178.807 176.600 0.003 0.000 1.052 241 K CA 2.055 58.342 56.287 0.001 0.000 0.937 241 K CB -0.333 32.216 32.500 0.082 0.000 0.719 241 K HN 0.176 nan 8.250 nan 0.000 0.446 242 Q N 1.301 121.112 119.800 0.017 0.000 2.170 242 Q HA -0.123 4.217 4.340 -0.000 0.000 0.203 242 Q C 1.402 177.407 176.000 0.008 0.000 0.976 242 Q CA 1.690 57.504 55.803 0.018 0.000 0.858 242 Q CB 0.123 28.873 28.738 0.020 0.000 0.907 242 Q HN 0.172 nan 8.270 nan 0.000 0.433 243 K N -1.069 119.330 120.400 -0.001 0.000 2.366 243 K HA 0.068 4.388 4.320 -0.000 0.000 0.198 243 K C 1.716 178.307 176.600 -0.015 0.000 1.044 243 K CA 0.642 56.927 56.287 -0.004 0.000 0.973 243 K CB 0.096 32.594 32.500 -0.004 0.000 0.767 243 K HN 0.255 nan 8.250 nan 0.000 0.475 244 A N 1.369 124.168 122.820 -0.035 0.000 1.878 244 A HA -0.024 4.296 4.320 -0.000 0.000 0.213 244 A C 2.004 179.568 177.584 -0.033 0.000 1.192 244 A CA 0.598 52.599 52.037 -0.058 0.000 0.619 244 A CB -0.358 18.559 19.000 -0.137 0.000 0.837 244 A HN 0.079 nan 8.150 nan 0.000 0.446 245 I N 0.219 120.779 120.570 -0.017 0.000 2.068 245 I HA -0.357 3.813 4.170 -0.000 0.000 0.238 245 I C 2.123 178.252 176.117 0.020 0.000 1.046 245 I CA 1.930 63.238 61.300 0.014 0.000 1.306 245 I CB -0.643 37.377 38.000 0.033 0.000 1.023 245 I HN 0.292 nan 8.210 nan 0.000 0.399 246 D N 0.859 121.272 120.400 0.021 0.000 2.268 246 D HA -0.297 4.343 4.640 -0.000 0.000 0.189 246 D C 2.109 178.422 176.300 0.023 0.000 1.010 246 D CA 2.094 56.111 54.000 0.027 0.000 0.862 246 D CB -0.415 40.397 40.800 0.020 0.000 0.943 246 D HN 0.471 nan 8.370 nan 0.000 0.451 247 A N 0.293 123.119 122.820 0.010 0.000 1.883 247 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 247 A C 2.600 180.190 177.584 0.010 0.000 1.186 247 A CA 1.902 53.944 52.037 0.008 0.000 0.624 247 A CB -0.898 18.101 19.000 -0.001 0.000 0.822 247 A HN 0.170 nan 8.150 nan 0.000 0.444 248 V N 0.050 119.968 119.914 0.007 0.000 2.214 248 V HA -0.314 3.806 4.120 -0.000 0.000 0.244 248 V C 2.405 178.509 176.094 0.018 0.000 1.045 248 V CA 2.373 64.677 62.300 0.006 0.000 0.993 248 V CB -1.063 30.766 31.823 0.011 0.000 0.633 248 V HN 0.664 nan 8.190 nan 0.000 0.449 249 E N -0.527 119.695 120.200 0.038 0.000 2.136 249 E HA -0.317 4.033 4.350 -0.000 0.000 0.202 249 E C 2.315 178.962 176.600 0.078 0.000 1.019 249 E CA 1.750 58.190 56.400 0.067 0.000 0.819 249 E CB -0.146 29.606 29.700 0.087 0.000 0.739 249 E HN 0.565 nan 8.360 nan 0.000 0.458 250 Q N -0.259 119.569 119.800 0.047 0.000 2.061 250 Q HA 0.010 4.350 4.340 -0.000 0.000 0.195 250 Q C 0.778 176.784 176.000 0.010 0.000 0.967 250 Q CA 0.862 56.678 55.803 0.021 0.000 0.829 250 Q CB 0.183 28.928 28.738 0.012 0.000 0.900 250 Q HN 0.353 nan 8.270 nan 0.000 0.450 251 N N 0.325 119.032 118.700 0.013 0.000 2.610 251 N HA 0.254 4.994 4.740 -0.000 0.000 0.307 251 N C -0.276 175.238 175.510 0.006 0.000 1.813 251 N CA -0.012 53.045 53.050 0.012 0.000 0.901 251 N CB 1.086 39.585 38.487 0.020 0.000 1.354 251 N HN -0.042 nan 8.380 nan 0.000 0.491 252 G N 0.759 109.549 108.800 -0.018 0.000 2.356 252 G HA2 0.534 4.494 3.960 -0.000 0.000 0.298 252 G HA3 0.534 4.494 3.960 -0.000 0.000 0.298 252 G C -0.124 174.722 174.900 -0.090 0.000 1.145 252 G CA -0.338 44.734 45.100 -0.047 0.000 0.850 252 G HN 0.184 nan 8.290 nan 0.000 0.487 253 I N 1.672 122.214 120.570 -0.047 0.000 2.441 253 I HA 0.417 4.587 4.170 -0.000 0.000 0.295 253 I C -0.373 175.599 176.117 -0.243 0.000 0.994 253 I CA -1.171 60.101 61.300 -0.046 0.000 1.144 253 I CB 1.353 39.497 38.000 0.241 0.000 1.314 253 I HN 0.056 nan 8.210 nan 0.000 0.445 254 V N 6.379 126.088 119.914 -0.342 0.000 2.483 254 V HA 0.373 4.493 4.120 -0.000 0.000 0.297 254 V C -0.937 175.085 176.094 -0.120 0.000 1.027 254 V CA -0.624 61.456 62.300 -0.366 0.000 0.855 254 V CB 2.292 33.836 31.823 -0.466 0.000 0.995 254 V HN 0.524 nan 8.190 nan 0.000 0.424 255 F N 6.337 126.100 119.950 -0.312 0.000 2.388 255 F HA 0.621 5.148 4.527 -0.000 0.000 0.358 255 F C -0.102 175.702 175.800 0.007 0.000 1.122 255 F CA -0.790 57.167 58.000 -0.071 0.000 1.056 255 F CB 1.022 40.032 39.000 0.016 0.000 1.155 255 F HN 0.363 nan 8.300 nan 0.000 0.461 256 I N 5.891 126.200 120.570 -0.435 0.000 2.282 256 I HA 0.119 4.289 4.170 -0.000 0.000 0.290 256 I C -0.187 175.633 176.117 -0.495 0.000 1.090 256 I CA -0.449 60.676 61.300 -0.292 0.000 1.231 256 I CB 0.241 38.184 38.000 -0.094 0.000 1.434 256 I HN 0.507 nan 8.210 nan 0.000 0.487 257 D N 5.163 125.332 120.400 -0.384 0.000 2.357 257 D HA 0.028 4.668 4.640 -0.000 0.000 0.242 257 D C 0.451 176.681 176.300 -0.118 0.000 1.153 257 D CA 0.280 54.130 54.000 -0.249 0.000 0.918 257 D CB 0.687 41.501 40.800 0.022 0.000 1.181 257 D HN 0.449 nan 8.370 nan 0.000 0.435 258 E N 0.792 120.943 120.200 -0.082 0.000 2.202 258 E HA -0.273 4.077 4.350 -0.000 0.000 0.214 258 E C 0.973 177.497 176.600 -0.127 0.000 1.303 258 E CA -0.096 56.246 56.400 -0.097 0.000 0.714 258 E CB -1.021 28.637 29.700 -0.069 0.000 1.130 258 E HN 0.481 nan 8.360 nan 0.000 0.356 259 I N 0.811 121.309 120.570 -0.119 0.000 2.756 259 I HA -0.217 3.953 4.170 -0.000 0.000 0.262 259 I C 2.052 178.058 176.117 -0.185 0.000 1.225 259 I CA 1.501 62.747 61.300 -0.089 0.000 1.472 259 I CB 0.042 38.033 38.000 -0.014 0.000 1.094 259 I HN 0.272 nan 8.210 nan 0.000 0.454 260 D N 0.383 120.518 120.400 -0.443 0.000 2.310 260 D HA -0.211 4.429 4.640 -0.000 0.000 0.212 260 D C 1.622 177.672 176.300 -0.417 0.000 0.965 260 D CA 0.800 54.289 54.000 -0.851 0.000 0.879 260 D CB -0.297 39.496 40.800 -1.679 0.000 0.921 260 D HN 0.272 nan 8.370 nan 0.000 0.510 261 K N 0.865 121.111 120.400 -0.257 0.000 2.167 261 K HA 0.044 4.364 4.320 -0.000 0.000 0.203 261 K C 2.005 178.545 176.600 -0.100 0.000 1.052 261 K CA 0.359 56.554 56.287 -0.153 0.000 0.956 261 K CB -0.062 32.373 32.500 -0.108 0.000 0.735 261 K HN 0.479 nan 8.250 nan 0.000 0.451 262 I N -1.515 119.006 120.570 -0.081 0.000 3.838 262 I HA 0.128 4.298 4.170 -0.000 0.000 0.320 262 I C 0.505 176.599 176.117 -0.039 0.000 1.429 262 I CA -0.518 60.757 61.300 -0.041 0.000 1.223 262 I CB -0.342 37.651 38.000 -0.012 0.000 1.147 262 I HN -0.170 nan 8.210 nan 0.000 0.410 263 C N 1.292 120.558 119.300 -0.057 0.000 2.534 263 C HA 0.523 4.983 4.460 -0.000 0.000 0.398 263 C C 0.628 175.605 174.990 -0.022 0.000 1.609 263 C CA -0.311 58.689 59.018 -0.029 0.000 1.916 263 C CB 1.327 29.042 27.740 -0.041 0.000 1.954 263 C HN 0.506 nan 8.230 nan 0.000 0.508 264 K N 0.787 121.184 120.400 -0.005 0.000 2.139 264 K HA 0.723 5.043 4.320 -0.000 0.000 0.243 264 K C -0.816 175.780 176.600 -0.006 0.000 0.983 264 K CA -0.251 56.033 56.287 -0.006 0.000 0.890 264 K CB 0.956 33.457 32.500 0.001 0.000 1.090 264 K HN 0.777 nan 8.250 nan 0.000 0.445 271 A N -0.155 122.661 122.820 -0.007 0.000 3.661 271 A HA -0.225 4.095 4.320 -0.000 0.000 0.269 271 A C 1.507 179.086 177.584 -0.008 0.000 1.056 271 A CA 2.453 54.486 52.037 -0.007 0.000 1.159 271 A CB -1.660 17.335 19.000 -0.008 0.000 1.105 271 A HN 1.184 nan 8.150 nan 0.000 0.907 272 D N -0.150 120.245 120.400 -0.008 0.000 2.277 272 D HA 0.023 4.663 4.640 -0.000 0.000 0.209 272 D C 1.871 178.166 176.300 -0.008 0.000 0.970 272 D CA 1.666 55.660 54.000 -0.010 0.000 0.874 272 D CB -0.090 40.704 40.800 -0.010 0.000 0.982 272 D HN 0.950 nan 8.370 nan 0.000 0.504 273 V N -0.609 119.301 119.914 -0.007 0.000 3.078 273 V HA -0.024 4.096 4.120 -0.000 0.000 0.265 273 V C 2.066 178.157 176.094 -0.006 0.000 1.122 273 V CA 1.203 63.499 62.300 -0.007 0.000 1.141 273 V CB -0.553 31.266 31.823 -0.007 0.000 0.735 273 V HN -0.016 nan 8.190 nan 0.000 0.498 274 S N 0.430 116.128 115.700 -0.004 0.000 2.406 274 S HA 0.030 4.500 4.470 -0.000 0.000 0.228 274 S C 2.075 176.678 174.600 0.004 0.000 1.020 274 S CA 1.405 59.605 58.200 0.001 0.000 0.965 274 S CB -0.171 63.030 63.200 0.001 0.000 0.798 274 S HN 0.680 nan 8.310 nan 0.000 0.488 275 R N 1.064 121.563 120.500 -0.001 0.000 2.074 275 R HA 0.148 4.488 4.340 -0.000 0.000 0.218 275 R C 2.095 178.391 176.300 -0.006 0.000 1.137 275 R CA 0.671 56.770 56.100 -0.001 0.000 0.998 275 R CB -0.228 30.066 30.300 -0.010 0.000 0.895 275 R HN 0.355 nan 8.270 nan 0.000 0.442 276 E N 0.513 120.707 120.200 -0.010 0.000 2.501 276 E HA -0.117 4.233 4.350 -0.000 0.000 0.203 276 E C 1.317 177.906 176.600 -0.017 0.000 1.072 276 E CA 0.697 57.089 56.400 -0.013 0.000 0.885 276 E CB 0.038 29.731 29.700 -0.011 0.000 0.813 276 E HN 0.439 nan 8.360 nan 0.000 0.556 277 G N -0.312 108.480 108.800 -0.014 0.000 2.486 277 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.210 277 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.210 277 G C 1.505 176.388 174.900 -0.028 0.000 1.168 277 G CA 0.367 45.456 45.100 -0.019 0.000 0.820 277 G HN 0.214 nan 8.290 nan 0.000 0.544 278 V N 1.327 121.231 119.914 -0.016 0.000 2.370 278 V HA -0.352 3.768 4.120 -0.000 0.000 0.252 278 V C 2.841 178.890 176.094 -0.075 0.000 1.068 278 V CA 2.363 64.645 62.300 -0.031 0.000 1.061 278 V CB -0.906 30.932 31.823 0.025 0.000 0.656 278 V HN 0.427 nan 8.190 nan 0.000 0.455 279 Q N -0.070 119.696 119.800 -0.057 0.000 1.975 279 Q HA -0.211 4.129 4.340 -0.000 0.000 0.205 279 Q C 2.522 178.468 176.000 -0.089 0.000 0.990 279 Q CA 1.637 57.397 55.803 -0.071 0.000 0.845 279 Q CB -0.395 28.315 28.738 -0.047 0.000 0.913 279 Q HN 0.542 nan 8.270 nan 0.000 0.420 280 R N 0.936 121.394 120.500 -0.069 0.000 2.185 280 R HA -0.160 4.180 4.340 -0.000 0.000 0.247 280 R C 1.489 177.735 176.300 -0.091 0.000 1.159 280 R CA 1.240 57.297 56.100 -0.071 0.000 0.988 280 R CB -0.395 29.874 30.300 -0.052 0.000 0.871 280 R HN 0.463 nan 8.270 nan 0.000 0.458 281 D N 0.420 120.757 120.400 -0.104 0.000 2.194 281 D HA -0.036 4.604 4.640 -0.000 0.000 0.204 281 D C 1.949 178.139 176.300 -0.183 0.000 0.964 281 D CA 0.701 54.621 54.000 -0.134 0.000 0.846 281 D CB 0.150 40.864 40.800 -0.143 0.000 0.962 281 D HN 0.218 nan 8.370 nan 0.000 0.490 282 L N 0.538 121.643 121.223 -0.198 0.000 2.341 282 L HA -0.003 4.337 4.340 -0.000 0.000 0.214 282 L C 2.438 179.167 176.870 -0.235 0.000 1.115 282 L CA 0.038 54.735 54.840 -0.238 0.000 0.820 282 L CB -0.091 41.825 42.059 -0.238 0.000 0.944 282 L HN -0.007 nan 8.230 nan 0.000 0.452 283 L N 0.415 121.528 121.223 -0.184 0.000 1.976 283 L HA -0.250 4.089 4.340 -0.000 0.000 0.223 283 L C -0.137 176.629 176.870 -0.174 0.000 1.081 283 L CA 2.041 56.778 54.840 -0.173 0.000 0.784 283 L CB -1.909 40.078 42.059 -0.121 0.000 0.896 283 L HN 0.199 nan 8.230 nan 0.000 0.438 284 P HA -0.229 nan 4.420 nan 0.000 0.218 284 P C 1.559 178.791 177.300 -0.113 0.000 1.152 284 P CA 1.474 64.510 63.100 -0.106 0.000 0.857 284 P CB 0.052 31.701 31.700 -0.086 0.000 0.787 285 L N -1.505 119.626 121.223 -0.154 0.000 1.993 285 L HA -0.105 4.234 4.340 -0.000 0.000 0.206 285 L C 2.535 179.246 176.870 -0.265 0.000 1.074 285 L CA 1.561 56.328 54.840 -0.122 0.000 0.746 285 L CB -1.569 40.417 42.059 -0.120 0.000 0.896 285 L HN -0.178 nan 8.230 nan 0.000 0.435 286 V N -0.326 119.212 119.914 -0.626 0.000 2.231 286 V HA -0.362 3.758 4.120 -0.000 0.000 0.248 286 V C 2.470 178.388 176.094 -0.294 0.000 1.054 286 V CA 2.037 63.868 62.300 -0.782 0.000 1.015 286 V CB -0.465 30.970 31.823 -0.646 0.000 0.638 286 V HN 0.506 nan 8.190 nan 0.000 0.444 287 E N -0.362 119.711 120.200 -0.212 0.000 2.331 287 E HA 0.039 4.389 4.350 -0.000 0.000 0.199 287 E C 0.934 177.479 176.600 -0.091 0.000 1.008 287 E CA 0.559 56.884 56.400 -0.125 0.000 0.843 287 E CB -0.137 29.498 29.700 -0.108 0.000 0.761 287 E HN 0.725 nan 8.360 nan 0.000 0.507 288 G N 0.621 109.373 108.800 -0.079 0.000 3.391 288 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.683 288 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.683 288 G C -0.250 174.622 174.900 -0.048 0.000 1.071 288 G CA -0.003 45.063 45.100 -0.057 0.000 0.904 288 G HN 0.299 nan 8.290 nan 0.000 0.452 289 S N 0.189 115.873 115.700 -0.027 0.000 2.929 289 S HA 0.924 5.394 4.470 -0.000 0.000 0.311 289 S C -0.313 174.286 174.600 -0.002 0.000 1.213 289 S CA -0.042 58.147 58.200 -0.020 0.000 0.908 289 S CB 2.136 65.320 63.200 -0.027 0.000 1.287 289 S HN 1.384 nan 8.310 nan 0.000 0.594 290 T N 1.096 115.651 114.554 0.002 0.000 2.893 290 T HA 0.785 5.135 4.350 -0.000 0.000 0.291 290 T C -0.744 173.963 174.700 0.011 0.000 1.028 290 T CA -0.486 61.622 62.100 0.013 0.000 0.995 290 T CB 1.410 70.287 68.868 0.015 0.000 1.051 290 T HN 1.569 nan 8.240 nan 0.000 0.470 291 V N -0.460 119.465 119.914 0.020 0.000 2.841 291 V HA 0.870 4.990 4.120 -0.000 0.000 0.310 291 V C -0.235 175.873 176.094 0.023 0.000 1.090 291 V CA -0.832 61.479 62.300 0.017 0.000 0.930 291 V CB 1.993 33.827 31.823 0.019 0.000 1.014 291 V HN 0.836 nan 8.190 nan 0.000 0.425 292 S N 3.168 118.878 115.700 0.017 0.000 2.489 292 S HA 0.721 5.191 4.470 -0.000 0.000 0.277 292 S C 0.201 174.812 174.600 0.019 0.000 1.230 292 S CA 0.330 58.541 58.200 0.018 0.000 1.053 292 S CB 0.321 63.526 63.200 0.009 0.000 0.955 292 S HN 1.571 nan 8.310 nan 0.000 0.488 293 T N 1.238 115.808 114.554 0.026 0.000 2.942 293 T HA 0.444 4.794 4.350 -0.000 0.000 0.289 293 T C 0.706 175.388 174.700 -0.029 0.000 1.044 293 T CA -1.047 61.068 62.100 0.024 0.000 1.023 293 T CB 1.211 70.129 68.868 0.083 0.000 1.123 293 T HN 0.678 nan 8.240 nan 0.000 0.512 294 K N -0.211 120.115 120.400 -0.123 0.000 2.643 294 K HA -0.030 4.290 4.320 -0.000 0.000 0.193 294 K C 0.400 176.758 176.600 -0.403 0.000 1.027 294 K CA 0.687 56.825 56.287 -0.248 0.000 1.033 294 K CB -0.329 31.994 32.500 -0.295 0.000 0.827 294 K HN 0.642 nan 8.250 nan 0.000 0.500 295 H N -0.411 118.668 119.070 0.014 0.000 3.058 295 H HA 0.260 4.816 4.556 -0.000 0.000 0.266 295 H C 0.860 176.197 175.328 0.014 0.000 1.135 295 H CA 0.560 56.617 56.048 0.014 0.000 1.174 295 H CB 1.550 31.322 29.762 0.015 0.000 1.581 295 H HN 0.477 nan 8.280 nan 0.000 0.553 296 G N 0.840 109.693 108.800 0.090 0.000 2.293 296 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.282 296 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.282 296 G C -1.223 173.710 174.900 0.055 0.000 1.299 296 G CA -0.878 44.260 45.100 0.063 0.000 1.018 296 G HN -0.050 nan 8.290 nan 0.000 0.478 297 M N 1.519 121.147 119.600 0.046 0.000 2.113 297 M HA 0.540 5.020 4.480 -0.000 0.000 0.352 297 M C 0.497 176.826 176.300 0.048 0.000 1.170 297 M CA -0.834 54.491 55.300 0.041 0.000 1.053 297 M CB 0.227 32.846 32.600 0.032 0.000 1.601 297 M HN 1.220 nan 8.290 nan 0.000 0.459 298 V N 1.920 121.863 119.914 0.049 0.000 2.667 298 V HA 0.672 4.792 4.120 -0.000 0.000 0.308 298 V C -0.349 175.773 176.094 0.047 0.000 1.048 298 V CA -0.917 61.414 62.300 0.052 0.000 0.928 298 V CB 2.041 33.895 31.823 0.053 0.000 1.004 298 V HN 0.777 nan 8.190 nan 0.000 0.444 299 K N 2.522 122.954 120.400 0.053 0.000 2.307 299 K HA 0.381 4.701 4.320 -0.000 0.000 0.263 299 K C 0.915 177.542 176.600 0.044 0.000 0.973 299 K CA 0.075 56.388 56.287 0.044 0.000 0.846 299 K CB 1.836 34.366 32.500 0.049 0.000 1.100 299 K HN 0.930 nan 8.250 nan 0.000 0.438 300 T N -1.511 113.072 114.554 0.049 0.000 3.072 300 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 300 T C 0.945 175.689 174.700 0.073 0.000 1.127 300 T CA 0.986 63.147 62.100 0.102 0.000 1.107 300 T CB -0.186 68.769 68.868 0.146 0.000 0.910 300 T HN 0.464 nan 8.240 nan 0.000 0.513 301 D N 1.384 121.759 120.400 -0.043 0.000 2.191 301 D HA -0.197 4.443 4.640 -0.000 0.000 0.190 301 D C 1.571 177.702 176.300 -0.281 0.000 1.007 301 D CA 1.525 55.394 54.000 -0.218 0.000 0.865 301 D CB -0.151 40.415 40.800 -0.390 0.000 0.929 301 D HN 0.531 nan 8.370 nan 0.000 0.447 302 H N -0.856 118.212 119.070 -0.003 0.000 2.542 302 H HA 0.167 4.723 4.556 -0.000 0.000 0.283 302 H C 0.102 175.427 175.328 -0.004 0.000 1.059 302 H CA -0.353 55.685 56.048 -0.018 0.000 1.162 302 H CB 0.224 29.945 29.762 -0.069 0.000 1.539 302 H HN 0.091 nan 8.280 nan 0.000 0.543 303 I N 2.152 122.777 120.570 0.093 0.000 2.618 303 I HA -0.090 4.080 4.170 -0.000 0.000 0.284 303 I C 0.694 176.730 176.117 -0.134 0.000 1.146 303 I CA -0.544 60.700 61.300 -0.094 0.000 1.425 303 I CB 0.312 38.139 38.000 -0.288 0.000 1.383 303 I HN 0.039 nan 8.210 nan 0.000 0.562 304 L N 8.035 129.157 121.223 -0.167 0.000 2.281 304 L HA 0.397 4.737 4.340 -0.000 0.000 0.285 304 L C -0.911 175.824 176.870 -0.225 0.000 1.074 304 L CA 0.395 55.194 54.840 -0.068 0.000 0.817 304 L CB 0.008 42.066 42.059 -0.001 0.000 1.168 304 L HN 0.203 nan 8.230 nan 0.000 0.434 305 F N 5.737 125.714 119.950 0.046 0.000 2.422 305 F HA 0.595 5.122 4.527 -0.000 0.000 0.333 305 F C 0.146 175.987 175.800 0.069 0.000 1.095 305 F CA -0.367 57.655 58.000 0.037 0.000 1.038 305 F CB 1.378 40.378 39.000 0.000 0.000 1.156 305 F HN 0.271 nan 8.300 nan 0.000 0.483 306 I N 2.782 123.492 120.570 0.234 0.000 2.497 306 I HA 0.483 4.653 4.170 -0.000 0.000 0.284 306 I C -0.780 175.383 176.117 0.077 0.000 1.060 306 I CA -0.694 60.747 61.300 0.235 0.000 1.071 306 I CB 1.591 39.831 38.000 0.400 0.000 1.216 306 I HN 0.650 nan 8.210 nan 0.000 0.442 307 A N 4.564 127.400 122.820 0.026 0.000 2.305 307 A HA 0.799 5.119 4.320 -0.000 0.000 0.322 307 A C -0.108 177.433 177.584 -0.070 0.000 1.187 307 A CA -0.386 51.587 52.037 -0.106 0.000 0.825 307 A CB 1.418 20.415 19.000 -0.005 0.000 1.164 307 A HN 0.679 nan 8.150 nan 0.000 0.498 308 S N 1.316 116.898 115.700 -0.198 0.000 2.689 308 S HA 0.943 5.413 4.470 -0.000 0.000 0.306 308 S C -0.152 174.516 174.600 0.113 0.000 1.104 308 S CA 0.056 58.272 58.200 0.026 0.000 0.973 308 S CB 1.817 65.065 63.200 0.080 0.000 1.121 308 S HN 2.408 nan 8.310 nan 0.000 0.523 309 G N -0.390 108.541 108.800 0.218 0.000 2.402 309 G HA2 0.572 4.532 3.960 -0.000 0.000 0.301 309 G HA3 0.572 4.532 3.960 -0.000 0.000 0.301 309 G C 0.146 175.220 174.900 0.289 0.000 1.615 309 G CA -0.027 45.150 45.100 0.129 0.000 0.889 309 G HN 1.189 nan 8.290 nan 0.000 0.647 310 A N 0.796 123.662 122.820 0.076 0.000 1.874 310 A HA 0.512 4.832 4.320 -0.000 0.000 0.214 310 A C 1.196 178.937 177.584 0.261 0.000 1.189 310 A CA 1.528 53.645 52.037 0.133 0.000 0.615 310 A CB -0.650 18.368 19.000 0.031 0.000 0.830 310 A HN 1.722 nan 8.150 nan 0.000 0.443 311 F N -0.604 119.348 119.950 0.004 0.000 2.983 311 F HA -0.283 4.244 4.527 -0.000 0.000 0.288 311 F C 1.427 177.227 175.800 0.001 0.000 0.980 311 F CA 0.933 58.933 58.000 0.001 0.000 0.965 311 F CB -2.078 36.923 39.000 0.002 0.000 0.967 311 F HN 0.572 nan 8.300 nan 0.000 0.800 312 Q N -1.029 118.821 119.800 0.082 0.000 2.212 312 Q HA 0.027 4.367 4.340 -0.000 0.000 0.199 312 Q C 1.909 177.939 176.000 0.050 0.000 0.950 312 Q CA 1.544 57.385 55.803 0.062 0.000 0.863 312 Q CB -0.116 28.639 28.738 0.027 0.000 0.944 312 Q HN 0.596 nan 8.270 nan 0.000 0.465 313 V N -1.503 118.429 119.914 0.030 0.000 2.627 313 V HA 0.379 4.498 4.120 -0.000 0.000 0.239 313 V C 1.094 177.218 176.094 0.050 0.000 1.077 313 V CA 0.257 62.571 62.300 0.023 0.000 1.103 313 V CB -0.524 31.295 31.823 -0.007 0.000 0.802 313 V HN 0.234 nan 8.190 nan 0.000 0.482 314 A N 0.831 123.688 122.820 0.062 0.000 2.295 314 A HA 0.762 5.082 4.320 -0.000 0.000 0.318 314 A C 0.090 177.853 177.584 0.299 0.000 1.134 314 A CA -0.673 51.439 52.037 0.125 0.000 0.827 314 A CB 0.587 19.634 19.000 0.079 0.000 1.136 314 A HN 0.554 nan 8.150 nan 0.000 0.493 315 R N 1.400 122.030 120.500 0.217 0.000 2.528 315 R HA 0.390 4.730 4.340 -0.000 0.000 0.271 315 R C -2.042 174.362 176.300 0.174 0.000 1.056 315 R CA -1.526 54.667 56.100 0.155 0.000 1.117 315 R CB 0.416 30.747 30.300 0.051 0.000 1.085 315 R HN 0.410 nan 8.270 nan 0.000 0.530 316 P HA -0.101 nan 4.420 nan 0.000 0.226 316 P C 0.169 177.462 177.300 -0.011 0.000 1.153 316 P CA 0.956 63.942 63.100 -0.190 0.000 0.777 316 P CB 0.256 31.588 31.700 -0.613 0.000 0.794 317 S N -1.814 113.871 115.700 -0.025 0.000 2.881 317 S HA 0.002 4.472 4.470 -0.000 0.000 0.228 317 S C 0.761 175.375 174.600 0.023 0.000 0.965 317 S CA 0.419 58.614 58.200 -0.008 0.000 0.998 317 S CB -0.838 62.351 63.200 -0.018 0.000 0.795 317 S HN 0.021 nan 8.310 nan 0.000 0.518 318 D N 0.496 120.933 120.400 0.060 0.000 2.469 318 D HA 0.363 5.003 4.640 -0.000 0.000 0.213 318 D C 0.230 176.565 176.300 0.059 0.000 1.135 318 D CA -0.120 53.917 54.000 0.062 0.000 0.834 318 D CB 0.300 41.152 40.800 0.087 0.000 1.009 318 D HN 0.385 nan 8.370 nan 0.000 0.507 319 L N 1.024 122.285 121.223 0.064 0.000 2.468 319 L HA 0.361 4.701 4.340 -0.000 0.000 0.254 319 L C 0.913 177.791 176.870 0.013 0.000 1.171 319 L CA -1.042 53.825 54.840 0.045 0.000 0.809 319 L CB 0.561 42.651 42.059 0.052 0.000 1.155 319 L HN -0.032 nan 8.230 nan 0.000 0.473 320 I N -1.946 118.622 120.570 -0.002 0.000 2.618 320 I HA 0.119 4.289 4.170 -0.000 0.000 0.284 320 I C -1.873 174.233 176.117 -0.018 0.000 1.146 320 I CA -1.526 59.766 61.300 -0.013 0.000 1.425 320 I CB 0.144 38.129 38.000 -0.024 0.000 1.383 320 I HN 0.381 nan 8.210 nan 0.000 0.562 321 P HA -0.220 nan 4.420 nan 0.000 0.217 321 P C 1.183 178.466 177.300 -0.029 0.000 1.158 321 P CA 1.664 64.752 63.100 -0.020 0.000 0.887 321 P CB 0.167 31.857 31.700 -0.018 0.000 0.792 322 E N -1.188 118.992 120.200 -0.034 0.000 2.114 322 E HA -0.202 4.147 4.350 -0.000 0.000 0.199 322 E C 1.821 178.388 176.600 -0.054 0.000 1.008 322 E CA 1.109 57.483 56.400 -0.044 0.000 0.810 322 E CB -1.097 28.574 29.700 -0.049 0.000 0.739 322 E HN 0.164 nan 8.360 nan 0.000 0.456 323 L N 0.264 121.454 121.223 -0.055 0.000 2.102 323 L HA -0.026 4.314 4.340 -0.000 0.000 0.202 323 L C 2.236 179.078 176.870 -0.046 0.000 1.076 323 L CA 1.577 56.378 54.840 -0.065 0.000 0.761 323 L CB -0.550 41.471 42.059 -0.063 0.000 0.921 323 L HN 0.098 nan 8.230 nan 0.000 0.444 324 Q N -0.688 119.094 119.800 -0.030 0.000 2.325 324 Q HA -0.192 4.148 4.340 -0.000 0.000 0.211 324 Q C 1.509 177.492 176.000 -0.029 0.000 0.988 324 Q CA 1.622 57.411 55.803 -0.025 0.000 0.887 324 Q CB -0.275 28.451 28.738 -0.019 0.000 0.915 324 Q HN 0.615 nan 8.270 nan 0.000 0.440 325 G N -1.159 107.622 108.800 -0.031 0.000 3.159 325 G HA2 0.037 3.997 3.960 -0.000 0.000 0.232 325 G HA3 0.037 3.997 3.960 -0.000 0.000 0.232 325 G C 1.030 175.912 174.900 -0.029 0.000 1.116 325 G CA -0.360 44.724 45.100 -0.028 0.000 0.767 325 G HN 0.068 nan 8.290 nan 0.000 0.547 326 R N 0.053 120.529 120.500 -0.040 0.000 2.362 326 R HA 0.308 4.648 4.340 -0.000 0.000 0.227 326 R C 0.074 176.358 176.300 -0.026 0.000 0.905 326 R CA -0.039 56.035 56.100 -0.043 0.000 1.067 326 R CB 0.297 30.547 30.300 -0.084 0.000 1.078 326 R HN 0.273 nan 8.270 nan 0.000 0.516 327 L N 2.113 123.324 121.223 -0.020 0.000 2.679 327 L HA 0.266 4.606 4.340 -0.000 0.000 0.238 327 L C -1.748 175.118 176.870 -0.007 0.000 1.330 327 L CA -1.426 53.412 54.840 -0.004 0.000 0.935 327 L CB 1.279 43.332 42.059 -0.010 0.000 1.243 327 L HN -0.181 nan 8.230 nan 0.000 0.484 328 P HA -0.111 nan 4.420 nan 0.000 0.214 328 P C 0.738 178.038 177.300 -0.001 0.000 1.162 328 P CA 1.032 64.132 63.100 -0.000 0.000 0.874 328 P CB 0.379 32.084 31.700 0.009 0.000 0.784 329 I N 1.215 121.792 120.570 0.012 0.000 2.483 329 I HA 0.062 4.232 4.170 -0.000 0.000 0.291 329 I C 0.539 176.658 176.117 0.002 0.000 1.112 329 I CA -0.197 61.110 61.300 0.012 0.000 1.350 329 I CB -0.034 37.984 38.000 0.029 0.000 1.419 329 I HN -0.130 nan 8.210 nan 0.000 0.523 330 R N 5.888 126.378 120.500 -0.017 0.000 2.346 330 R HA 0.630 4.970 4.340 -0.000 0.000 0.311 330 R C -0.706 175.582 176.300 -0.020 0.000 0.983 330 R CA -0.792 55.285 56.100 -0.038 0.000 0.880 330 R CB 2.075 32.331 30.300 -0.073 0.000 1.100 330 R HN 0.412 nan 8.270 nan 0.000 0.453 331 V N 1.237 121.145 119.914 -0.009 0.000 2.876 331 V HA 0.444 4.564 4.120 -0.000 0.000 0.312 331 V C -0.806 175.291 176.094 0.006 0.000 1.085 331 V CA -0.720 61.583 62.300 0.006 0.000 0.945 331 V CB 2.438 34.278 31.823 0.027 0.000 1.017 331 V HN 0.833 nan 8.190 nan 0.000 0.428 332 E N 3.655 123.859 120.200 0.006 0.000 2.195 332 E HA 0.672 5.022 4.350 -0.000 0.000 0.271 332 E C -1.729 174.884 176.600 0.023 0.000 0.923 332 E CA -0.730 55.676 56.400 0.011 0.000 0.790 332 E CB 1.910 31.610 29.700 -0.001 0.000 1.155 332 E HN 0.651 nan 8.360 nan 0.000 0.402 333 L N 2.098 123.341 121.223 0.034 0.000 2.334 333 L HA 0.454 4.794 4.340 -0.000 0.000 0.273 333 L C 0.235 177.119 176.870 0.024 0.000 1.013 333 L CA -0.509 54.351 54.840 0.034 0.000 0.816 333 L CB 1.939 44.028 42.059 0.051 0.000 1.278 333 L HN 0.618 nan 8.230 nan 0.000 0.431 334 T N -0.831 113.731 114.554 0.013 0.000 2.944 334 T HA 0.830 5.180 4.350 -0.000 0.000 0.284 334 T C 0.128 174.819 174.700 -0.015 0.000 1.010 334 T CA -0.744 61.356 62.100 -0.000 0.000 1.025 334 T CB 1.466 70.330 68.868 -0.007 0.000 1.079 334 T HN 0.722 nan 8.240 nan 0.000 0.516 335 A N 1.398 124.198 122.820 -0.033 0.000 2.425 335 A HA 0.536 4.856 4.320 -0.000 0.000 0.242 335 A C -0.136 177.382 177.584 -0.110 0.000 1.077 335 A CA -0.540 51.454 52.037 -0.071 0.000 0.781 335 A CB -0.340 18.607 19.000 -0.089 0.000 1.020 335 A HN 0.712 nan 8.150 nan 0.000 0.494 336 L N 1.469 122.584 121.223 -0.179 0.000 2.312 336 L HA 0.459 4.799 4.340 -0.000 0.000 0.281 336 L C 0.919 177.490 176.870 -0.498 0.000 1.070 336 L CA 0.641 55.316 54.840 -0.275 0.000 0.805 336 L CB 1.435 43.368 42.059 -0.209 0.000 1.174 336 L HN 0.826 nan 8.230 nan 0.000 0.434 337 S N 2.280 117.763 115.700 -0.362 0.000 2.722 337 S HA 0.676 5.146 4.470 -0.000 0.000 0.292 337 S C 1.250 175.741 174.600 -0.181 0.000 1.135 337 S CA -0.017 58.084 58.200 -0.166 0.000 1.003 337 S CB 1.407 64.613 63.200 0.010 0.000 1.067 337 S HN 0.764 nan 8.310 nan 0.000 0.546 338 A N 2.705 125.706 122.820 0.302 0.000 1.859 338 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 338 A C 2.457 180.096 177.584 0.093 0.000 1.198 338 A CA 2.480 54.641 52.037 0.207 0.000 0.629 338 A CB -1.873 17.045 19.000 -0.137 0.000 0.830 338 A HN 1.484 nan 8.150 nan 0.000 0.446 339 A N -0.385 122.455 122.820 0.033 0.000 1.948 339 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 339 A C 1.806 179.416 177.584 0.042 0.000 1.177 339 A CA 2.015 54.069 52.037 0.030 0.000 0.636 339 A CB -0.678 18.328 19.000 0.009 0.000 0.815 339 A HN 0.602 nan 8.150 nan 0.000 0.449 340 D N -0.934 119.468 120.400 0.003 0.000 2.097 340 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 340 D C 1.690 178.071 176.300 0.135 0.000 0.984 340 D CA 1.035 55.044 54.000 0.016 0.000 0.826 340 D CB -0.391 40.370 40.800 -0.065 0.000 0.973 340 D HN 0.381 nan 8.370 nan 0.000 0.460 341 F N 2.082 122.072 119.950 0.068 0.000 2.091 341 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 341 F C 2.418 178.231 175.800 0.022 0.000 1.103 341 F CA 0.731 58.761 58.000 0.050 0.000 1.228 341 F CB -1.050 37.998 39.000 0.080 0.000 0.984 341 F HN 0.029 nan 8.300 nan 0.000 0.477 342 E N -0.366 119.976 120.200 0.236 0.000 2.169 342 E HA -0.273 4.077 4.350 -0.000 0.000 0.202 342 E C 2.290 178.935 176.600 0.075 0.000 1.016 342 E CA 1.679 58.149 56.400 0.116 0.000 0.817 342 E CB -0.162 29.587 29.700 0.082 0.000 0.736 342 E HN 0.473 nan 8.360 nan 0.000 0.462 343 R N 0.078 120.629 120.500 0.086 0.000 2.066 343 R HA 0.004 4.344 4.340 -0.000 0.000 0.224 343 R C 2.480 178.809 176.300 0.050 0.000 1.122 343 R CA 0.860 56.993 56.100 0.055 0.000 0.974 343 R CB -0.191 30.140 30.300 0.050 0.000 0.871 343 R HN 0.176 nan 8.270 nan 0.000 0.435 344 I N 1.047 121.668 120.570 0.086 0.000 2.423 344 I HA -0.208 3.962 4.170 -0.000 0.000 0.254 344 I C 2.096 178.221 176.117 0.013 0.000 1.151 344 I CA 1.067 62.409 61.300 0.070 0.000 1.421 344 I CB -0.992 37.089 38.000 0.134 0.000 1.079 344 I HN 0.127 nan 8.210 nan 0.000 0.431 345 L N 1.307 122.533 121.223 0.004 0.000 2.201 345 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 345 L C 2.245 179.059 176.870 -0.093 0.000 1.105 345 L CA 2.467 57.263 54.840 -0.073 0.000 0.775 345 L CB -0.894 41.122 42.059 -0.071 0.000 0.913 345 L HN 0.596 nan 8.230 nan 0.000 0.440 346 T N -7.525 107.003 114.554 -0.045 0.000 3.051 346 T HA 0.103 4.453 4.350 -0.000 0.000 0.254 346 T C 1.413 176.105 174.700 -0.012 0.000 0.916 346 T CA 0.002 62.080 62.100 -0.037 0.000 0.894 346 T CB -0.019 68.835 68.868 -0.025 0.000 1.251 346 T HN 0.213 nan 8.240 nan 0.000 0.517 347 E N 2.100 122.300 120.200 0.001 0.000 2.015 347 E HA 0.063 4.413 4.350 -0.000 0.000 0.191 347 E C -1.633 174.976 176.600 0.015 0.000 0.991 347 E CA 0.343 56.749 56.400 0.011 0.000 0.802 347 E CB -1.535 28.173 29.700 0.014 0.000 0.759 347 E HN 0.416 nan 8.360 nan 0.000 0.447 348 P HA -0.119 nan 4.420 nan 0.000 0.259 348 P C -0.793 176.508 177.300 0.001 0.000 1.163 348 P CA 0.769 63.858 63.100 -0.019 0.000 0.760 348 P CB 0.003 31.700 31.700 -0.005 0.000 0.762 349 H N 3.347 122.263 119.070 -0.256 0.000 3.237 349 H HA 0.096 4.652 4.556 -0.000 0.000 0.270 349 H C 1.007 176.240 175.328 -0.158 0.000 0.900 349 H CA 0.420 56.319 56.048 -0.247 0.000 1.415 349 H CB -0.094 29.421 29.762 -0.411 0.000 1.484 349 H HN 0.684 nan 8.280 nan 0.000 0.540 350 A N 3.152 125.960 122.820 -0.020 0.000 3.091 350 A HA -0.205 4.115 4.320 -0.000 0.000 0.271 350 A C 1.081 178.642 177.584 -0.038 0.000 1.400 350 A CA 0.447 52.468 52.037 -0.026 0.000 0.757 350 A CB -1.935 17.068 19.000 0.005 0.000 1.032 350 A HN 0.784 nan 8.150 nan 0.000 0.519 351 S N -0.707 114.964 115.700 -0.049 0.000 2.634 351 S HA 0.590 5.060 4.470 -0.000 0.000 0.254 351 S C 1.445 175.966 174.600 -0.131 0.000 1.299 351 S CA 0.022 58.177 58.200 -0.075 0.000 0.974 351 S CB 0.451 63.611 63.200 -0.067 0.000 1.001 351 S HN 0.852 nan 8.310 nan 0.000 0.584 352 L N 0.711 121.821 121.223 -0.189 0.000 2.005 352 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 352 L C 3.210 179.978 176.870 -0.170 0.000 1.072 352 L CA 1.760 56.442 54.840 -0.264 0.000 0.744 352 L CB -1.362 40.518 42.059 -0.298 0.000 0.895 352 L HN 1.034 nan 8.230 nan 0.000 0.433 353 T N -3.249 111.202 114.554 -0.171 0.000 2.746 353 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 353 T C 1.656 176.421 174.700 0.109 0.000 1.039 353 T CA 1.296 63.333 62.100 -0.105 0.000 1.142 353 T CB -0.419 68.228 68.868 -0.369 0.000 0.866 353 T HN 0.292 nan 8.240 nan 0.000 0.444 354 E N 1.008 121.215 120.200 0.012 0.000 2.171 354 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 354 E C 2.566 179.174 176.600 0.014 0.000 0.997 354 E CA 1.356 57.769 56.400 0.022 0.000 0.810 354 E CB -0.098 29.588 29.700 -0.023 0.000 0.738 354 E HN 0.692 nan 8.360 nan 0.000 0.467 355 Q N -0.690 119.078 119.800 -0.053 0.000 1.994 355 Q HA -0.140 4.200 4.340 -0.000 0.000 0.198 355 Q C 1.974 177.934 176.000 -0.067 0.000 0.976 355 Q CA 1.267 56.998 55.803 -0.119 0.000 0.828 355 Q CB -0.254 28.319 28.738 -0.275 0.000 0.894 355 Q HN 0.413 nan 8.270 nan 0.000 0.432 356 Y N 1.391 121.736 120.300 0.075 0.000 2.114 356 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 356 Y C 2.511 178.473 175.900 0.103 0.000 1.165 356 Y CA 1.240 59.407 58.100 0.112 0.000 1.148 356 Y CB -0.043 38.542 38.460 0.210 0.000 0.972 356 Y HN 0.066 nan 8.280 nan 0.000 0.504 357 K N -0.027 120.553 120.400 0.300 0.000 2.000 357 K HA -0.300 4.020 4.320 -0.000 0.000 0.218 357 K C 2.375 179.035 176.600 0.101 0.000 1.053 357 K CA 1.491 57.878 56.287 0.166 0.000 0.946 357 K CB -0.562 32.032 32.500 0.155 0.000 0.723 357 K HN 0.322 nan 8.250 nan 0.000 0.446 358 A N 1.165 124.030 122.820 0.075 0.000 1.986 358 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 358 A C 2.024 179.634 177.584 0.044 0.000 1.171 358 A CA 1.323 53.384 52.037 0.039 0.000 0.640 358 A CB -0.389 18.618 19.000 0.013 0.000 0.811 358 A HN 0.159 nan 8.150 nan 0.000 0.451 359 L N -1.170 120.094 121.223 0.069 0.000 2.049 359 L HA -0.054 4.286 4.340 -0.000 0.000 0.203 359 L C 2.643 179.565 176.870 0.087 0.000 1.074 359 L CA 1.538 56.425 54.840 0.078 0.000 0.749 359 L CB -1.198 40.926 42.059 0.108 0.000 0.907 359 L HN 0.344 nan 8.230 nan 0.000 0.439 360 M N -0.444 119.223 119.600 0.112 0.000 2.202 360 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 360 M C 2.438 178.761 176.300 0.038 0.000 1.063 360 M CA 1.489 56.831 55.300 0.070 0.000 1.097 360 M CB -1.557 31.077 32.600 0.057 0.000 1.382 360 M HN 0.237 nan 8.290 nan 0.000 0.413 361 A N 0.849 123.691 122.820 0.038 0.000 1.881 361 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 361 A C 2.310 179.903 177.584 0.014 0.000 1.215 361 A CA 3.002 55.051 52.037 0.021 0.000 0.648 361 A CB -1.472 17.541 19.000 0.022 0.000 0.832 361 A HN 0.548 nan 8.150 nan 0.000 0.455 362 T N 0.064 114.629 114.554 0.019 0.000 2.721 362 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 362 T C 1.458 176.162 174.700 0.007 0.000 1.038 362 T CA 1.579 63.687 62.100 0.013 0.000 1.145 362 T CB -0.314 68.565 68.868 0.017 0.000 0.858 362 T HN 0.561 nan 8.240 nan 0.000 0.459 363 E N 0.238 120.443 120.200 0.009 0.000 2.481 363 E HA 0.170 4.520 4.350 -0.000 0.000 0.195 363 E C 1.862 178.457 176.600 -0.008 0.000 1.047 363 E CA 0.637 57.036 56.400 -0.002 0.000 0.867 363 E CB 0.073 29.773 29.700 -0.001 0.000 0.858 363 E HN 0.684 nan 8.360 nan 0.000 0.513 364 G N 0.689 109.487 108.800 -0.004 0.000 2.213 364 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.226 364 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.226 364 G C 0.446 175.340 174.900 -0.009 0.000 0.992 364 G CA 0.197 45.292 45.100 -0.008 0.000 0.632 364 G HN 0.158 nan 8.290 nan 0.000 0.511 365 V N 2.136 122.045 119.914 -0.007 0.000 2.530 365 V HA 0.418 4.538 4.120 -0.000 0.000 0.282 365 V C 0.457 176.543 176.094 -0.013 0.000 1.048 365 V CA -0.539 61.754 62.300 -0.012 0.000 0.997 365 V CB 1.654 33.471 31.823 -0.011 0.000 0.987 365 V HN 0.424 nan 8.190 nan 0.000 0.477 366 N N 4.922 123.608 118.700 -0.023 0.000 2.444 366 N HA 0.427 5.167 4.740 -0.000 0.000 0.262 366 N C -1.053 174.426 175.510 -0.052 0.000 0.974 366 N CA -0.330 52.704 53.050 -0.027 0.000 0.933 366 N CB 1.598 40.071 38.487 -0.024 0.000 1.137 366 N HN 0.769 nan 8.380 nan 0.000 0.498 367 I N 2.143 122.672 120.570 -0.069 0.000 2.693 367 I HA 0.715 4.885 4.170 -0.000 0.000 0.303 367 I C -1.178 174.835 176.117 -0.173 0.000 1.025 367 I CA -0.679 60.532 61.300 -0.149 0.000 1.086 367 I CB 1.807 39.685 38.000 -0.203 0.000 1.268 367 I HN 0.576 nan 8.210 nan 0.000 0.440 368 A N 6.161 128.833 122.820 -0.247 0.000 2.437 368 A HA 0.637 4.957 4.320 -0.000 0.000 0.293 368 A C -1.699 175.765 177.584 -0.199 0.000 1.038 368 A CA -0.349 51.595 52.037 -0.155 0.000 0.708 368 A CB 0.684 19.653 19.000 -0.052 0.000 1.251 368 A HN 0.580 nan 8.150 nan 0.000 0.409 369 F N 1.880 121.857 119.950 0.045 0.000 2.410 369 F HA 0.506 5.033 4.527 -0.000 0.000 0.349 369 F C 1.399 177.222 175.800 0.038 0.000 1.117 369 F CA 0.020 58.047 58.000 0.046 0.000 1.104 369 F CB 2.138 41.160 39.000 0.037 0.000 1.122 369 F HN 0.608 nan 8.300 nan 0.000 0.483 370 T N -0.517 114.165 114.554 0.213 0.000 2.913 370 T HA 0.189 4.539 4.350 -0.000 0.000 0.287 370 T C 1.182 175.957 174.700 0.124 0.000 1.008 370 T CA -0.494 61.685 62.100 0.132 0.000 1.067 370 T CB 1.321 70.245 68.868 0.093 0.000 0.996 370 T HN 0.652 nan 8.240 nan 0.000 0.513 371 T N 2.198 116.803 114.554 0.085 0.000 2.536 371 T HA -0.197 4.153 4.350 -0.000 0.000 0.263 371 T C 1.502 176.238 174.700 0.061 0.000 1.115 371 T CA 1.935 64.073 62.100 0.064 0.000 1.180 371 T CB -0.801 68.095 68.868 0.047 0.000 0.864 371 T HN 0.771 nan 8.240 nan 0.000 0.419 372 D N 1.334 121.768 120.400 0.055 0.000 2.220 372 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 372 D C 2.283 178.621 176.300 0.064 0.000 1.001 372 D CA 1.347 55.377 54.000 0.051 0.000 0.875 372 D CB -0.312 40.516 40.800 0.046 0.000 0.921 372 D HN 0.479 nan 8.370 nan 0.000 0.454 373 A N 0.723 123.598 122.820 0.092 0.000 1.855 373 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 373 A C 2.623 180.256 177.584 0.082 0.000 1.191 373 A CA 1.184 53.292 52.037 0.118 0.000 0.613 373 A CB -0.792 18.328 19.000 0.200 0.000 0.829 373 A HN 0.128 nan 8.150 nan 0.000 0.442 374 V N 0.241 120.193 119.914 0.063 0.000 2.233 374 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 374 V C 2.511 178.617 176.094 0.020 0.000 1.050 374 V CA 2.539 64.837 62.300 -0.003 0.000 1.010 374 V CB -0.795 31.017 31.823 -0.019 0.000 0.637 374 V HN 0.670 nan 8.190 nan 0.000 0.444 375 K N -0.041 120.380 120.400 0.035 0.000 2.077 375 K HA -0.349 3.970 4.320 -0.000 0.000 0.213 375 K C 2.195 178.820 176.600 0.041 0.000 1.051 375 K CA 2.440 58.750 56.287 0.039 0.000 0.929 375 K CB -0.209 32.311 32.500 0.032 0.000 0.715 375 K HN 0.291 nan 8.250 nan 0.000 0.451 376 K N 0.925 121.349 120.400 0.039 0.000 1.985 376 K HA -0.072 4.248 4.320 -0.000 0.000 0.210 376 K C 1.842 178.464 176.600 0.036 0.000 1.047 376 K CA 1.683 57.992 56.287 0.037 0.000 0.932 376 K CB -0.346 32.179 32.500 0.041 0.000 0.716 376 K HN 0.194 nan 8.250 nan 0.000 0.439 377 I N 0.605 121.188 120.570 0.020 0.000 2.113 377 I HA -0.391 3.779 4.170 -0.000 0.000 0.242 377 I C 2.329 178.457 176.117 0.018 0.000 1.064 377 I CA 1.670 62.967 61.300 -0.006 0.000 1.320 377 I CB -0.643 37.322 38.000 -0.058 0.000 1.028 377 I HN 0.325 nan 8.210 nan 0.000 0.406 378 A N 0.309 123.160 122.820 0.051 0.000 1.845 378 A HA -0.275 4.045 4.320 -0.000 0.000 0.215 378 A C 2.189 179.926 177.584 0.254 0.000 1.195 378 A CA 2.023 54.158 52.037 0.164 0.000 0.616 378 A CB -0.817 18.313 19.000 0.216 0.000 0.832 378 A HN 0.416 nan 8.150 nan 0.000 0.443 379 E N -0.489 119.802 120.200 0.151 0.000 2.284 379 E HA -0.164 4.186 4.350 -0.000 0.000 0.200 379 E C 1.968 178.650 176.600 0.136 0.000 1.008 379 E CA 1.233 57.692 56.400 0.099 0.000 0.829 379 E CB -0.230 29.480 29.700 0.017 0.000 0.744 379 E HN 0.620 nan 8.360 nan 0.000 0.491 380 A N 0.348 123.244 122.820 0.126 0.000 1.878 380 A HA 0.107 4.427 4.320 -0.000 0.000 0.213 380 A C 2.309 179.983 177.584 0.149 0.000 1.192 380 A CA 1.189 53.289 52.037 0.106 0.000 0.619 380 A CB -0.762 18.269 19.000 0.052 0.000 0.837 380 A HN 0.328 nan 8.150 nan 0.000 0.446 381 A N -0.510 122.389 122.820 0.132 0.000 1.849 381 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 381 A C 2.119 179.909 177.584 0.343 0.000 1.202 381 A CA 1.757 53.843 52.037 0.082 0.000 0.629 381 A CB -1.172 17.659 19.000 -0.281 0.000 0.834 381 A HN 0.717 nan 8.150 nan 0.000 0.447 382 F N 0.387 120.611 119.950 0.456 0.000 2.063 382 F HA -0.367 4.160 4.527 -0.000 0.000 0.298 382 F C 2.493 178.397 175.800 0.173 0.000 1.105 382 F CA 2.477 60.702 58.000 0.375 0.000 1.215 382 F CB -0.106 39.020 39.000 0.211 0.000 0.972 382 F HN 0.270 nan 8.300 nan 0.000 0.483 383 R N 0.664 121.469 120.500 0.509 0.000 2.162 383 R HA -0.251 4.089 4.340 -0.000 0.000 0.245 383 R C 2.207 178.650 176.300 0.238 0.000 1.129 383 R CA 2.398 58.678 56.100 0.299 0.000 0.940 383 R CB -1.447 28.944 30.300 0.151 0.000 0.875 383 R HN 0.439 nan 8.270 nan 0.000 0.437 384 V N 0.565 120.587 119.914 0.180 0.000 2.270 384 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 384 V C 1.594 177.754 176.094 0.111 0.000 1.043 384 V CA 2.379 64.750 62.300 0.119 0.000 1.014 384 V CB -0.678 31.195 31.823 0.082 0.000 0.645 384 V HN 0.472 nan 8.190 nan 0.000 0.447 385 N N 0.603 119.373 118.700 0.117 0.000 2.049 385 N HA -0.286 4.454 4.740 -0.000 0.000 0.198 385 N C 1.861 177.391 175.510 0.034 0.000 1.030 385 N CA 2.442 55.525 53.050 0.056 0.000 0.870 385 N CB -0.524 37.979 38.487 0.027 0.000 1.045 385 N HN 0.824 nan 8.380 nan 0.000 0.434 386 E N 0.305 120.549 120.200 0.075 0.000 2.051 386 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 386 E C 1.079 177.734 176.600 0.090 0.000 0.991 386 E CA 1.061 57.520 56.400 0.098 0.000 0.799 386 E CB 0.143 29.999 29.700 0.259 0.000 0.748 386 E HN 0.141 nan 8.360 nan 0.000 0.449 387 K N 0.199 120.659 120.400 0.101 0.000 2.365 387 K HA -0.013 4.307 4.320 -0.000 0.000 0.199 387 K C 1.462 178.096 176.600 0.057 0.000 1.045 387 K CA 1.305 57.637 56.287 0.075 0.000 0.962 387 K CB 0.317 32.862 32.500 0.075 0.000 0.759 387 K HN 0.438 nan 8.250 nan 0.000 0.469 388 T N -2.606 111.979 114.554 0.051 0.000 2.478 388 T HA 0.163 4.513 4.350 -0.000 0.000 0.192 388 T C -0.614 174.104 174.700 0.029 0.000 0.724 388 T CA -0.646 61.477 62.100 0.039 0.000 1.389 388 T CB 0.522 69.413 68.868 0.039 0.000 1.952 388 T HN -0.157 nan 8.240 nan 0.000 0.437 389 E N 2.728 122.943 120.200 0.025 0.000 1.861 389 E HA 0.219 4.569 4.350 -0.000 0.000 0.263 389 E C -0.062 176.547 176.600 0.016 0.000 1.137 389 E CA -0.318 56.092 56.400 0.017 0.000 0.944 389 E CB -0.562 29.147 29.700 0.015 0.000 1.092 389 E HN 0.478 nan 8.360 nan 0.000 0.420 390 N N 5.332 124.037 118.700 0.009 0.000 2.381 390 N HA -0.104 4.636 4.740 -0.000 0.000 0.288 390 N C 0.374 175.891 175.510 0.013 0.000 1.346 390 N CA 0.240 53.291 53.050 0.003 0.000 0.970 390 N CB 0.176 38.645 38.487 -0.029 0.000 1.351 390 N HN 0.650 nan 8.380 nan 0.000 0.488 391 I N 1.059 121.644 120.570 0.024 0.000 3.864 391 I HA 0.318 4.488 4.170 -0.000 0.000 0.326 391 I C 1.168 177.309 176.117 0.040 0.000 1.444 391 I CA -0.473 60.840 61.300 0.022 0.000 1.195 391 I CB -0.423 37.584 38.000 0.010 0.000 1.124 391 I HN 0.459 nan 8.210 nan 0.000 0.407 392 G N 2.221 111.062 108.800 0.067 0.000 2.574 392 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.286 392 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.286 392 G C 0.839 175.869 174.900 0.217 0.000 1.212 392 G CA 0.641 45.818 45.100 0.128 0.000 0.979 392 G HN 0.691 nan 8.290 nan 0.000 0.557 393 A N -0.941 122.001 122.820 0.202 0.000 2.119 393 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 393 A C 2.403 179.989 177.584 0.003 0.000 1.153 393 A CA 2.047 54.164 52.037 0.133 0.000 0.692 393 A CB -0.325 18.785 19.000 0.183 0.000 0.799 393 A HN 0.540 nan 8.150 nan 0.000 0.458 394 R N -0.090 120.408 120.500 -0.002 0.000 2.117 394 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 394 R C 2.018 178.314 176.300 -0.008 0.000 1.143 394 R CA 1.566 57.637 56.100 -0.049 0.000 0.968 394 R CB -0.670 29.584 30.300 -0.077 0.000 0.863 394 R HN 0.501 nan 8.270 nan 0.000 0.444 395 R N 1.064 121.535 120.500 -0.049 0.000 2.276 395 R HA -0.083 4.257 4.340 -0.000 0.000 0.243 395 R C 2.009 178.225 176.300 -0.141 0.000 1.161 395 R CA 1.051 57.104 56.100 -0.078 0.000 1.007 395 R CB -0.553 29.706 30.300 -0.069 0.000 0.867 395 R HN 0.264 nan 8.270 nan 0.000 0.472 396 L N -1.581 119.525 121.223 -0.196 0.000 2.068 396 L HA -0.119 4.221 4.340 -0.000 0.000 0.204 396 L C 2.202 179.030 176.870 -0.070 0.000 1.076 396 L CA 1.256 55.964 54.840 -0.220 0.000 0.753 396 L CB -0.643 41.233 42.059 -0.304 0.000 0.910 396 L HN 0.383 nan 8.230 nan 0.000 0.439 397 H N -0.888 118.123 119.070 -0.098 0.000 2.422 397 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 397 H C 2.231 177.555 175.328 -0.007 0.000 1.098 397 H CA 1.670 57.697 56.048 -0.034 0.000 1.315 397 H CB -0.038 29.702 29.762 -0.036 0.000 1.382 397 H HN 0.329 nan 8.280 nan 0.000 0.523 398 T N 0.464 115.079 114.554 0.101 0.000 2.701 398 T HA -0.084 4.266 4.350 -0.000 0.000 0.263 398 T C 2.405 177.116 174.700 0.018 0.000 1.040 398 T CA 1.051 63.179 62.100 0.047 0.000 1.147 398 T CB -0.284 68.595 68.868 0.019 0.000 0.865 398 T HN 0.072 nan 8.240 nan 0.000 0.426 399 V N 1.763 121.668 119.914 -0.014 0.000 2.427 399 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 399 V C 2.569 178.643 176.094 -0.034 0.000 1.051 399 V CA 1.191 63.472 62.300 -0.031 0.000 1.048 399 V CB -0.529 31.262 31.823 -0.054 0.000 0.666 399 V HN 0.413 nan 8.190 nan 0.000 0.456 400 M N -0.238 119.353 119.600 -0.015 0.000 2.084 400 M HA -0.190 4.290 4.480 -0.000 0.000 0.259 400 M C 2.300 178.595 176.300 -0.008 0.000 1.072 400 M CA 1.944 57.254 55.300 0.018 0.000 1.107 400 M CB -1.350 31.362 32.600 0.186 0.000 1.299 400 M HN 0.331 nan 8.290 nan 0.000 0.413 401 E N 0.120 120.375 120.200 0.092 0.000 2.219 401 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 401 E C 2.017 178.608 176.600 -0.014 0.000 0.998 401 E CA 1.471 57.913 56.400 0.070 0.000 0.818 401 E CB -0.222 29.547 29.700 0.114 0.000 0.741 401 E HN 0.355 nan 8.360 nan 0.000 0.477 402 R N -0.439 120.047 120.500 -0.023 0.000 2.115 402 R HA 0.008 4.348 4.340 -0.000 0.000 0.226 402 R C 2.436 178.688 176.300 -0.080 0.000 1.100 402 R CA 1.067 57.143 56.100 -0.039 0.000 0.980 402 R CB -0.213 30.071 30.300 -0.027 0.000 0.875 402 R HN 0.377 nan 8.270 nan 0.000 0.445 403 L N -0.242 120.911 121.223 -0.116 0.000 2.034 403 L HA -0.024 4.316 4.340 -0.000 0.000 0.203 403 L C 1.423 178.144 176.870 -0.248 0.000 1.074 403 L CA 1.047 55.775 54.840 -0.186 0.000 0.748 403 L CB -0.081 41.866 42.059 -0.186 0.000 0.905 403 L HN 0.202 nan 8.230 nan 0.000 0.439 404 M N 0.523 119.946 119.600 -0.295 0.000 2.748 404 M HA -0.111 4.369 4.480 -0.000 0.000 0.241 404 M C 1.237 177.423 176.300 -0.190 0.000 1.080 404 M CA 0.566 55.651 55.300 -0.359 0.000 1.068 404 M CB -1.684 30.427 32.600 -0.814 0.000 1.536 404 M HN 0.418 nan 8.290 nan 0.000 0.540 405 D N 1.766 122.092 120.400 -0.123 0.000 2.327 405 D HA -0.223 4.417 4.640 -0.000 0.000 0.205 405 D C 1.471 177.767 176.300 -0.007 0.000 1.036 405 D CA 1.892 55.860 54.000 -0.053 0.000 0.897 405 D CB 0.312 41.080 40.800 -0.053 0.000 1.117 405 D HN 0.177 nan 8.370 nan 0.000 0.471 406 K N 0.625 121.030 120.400 0.008 0.000 2.000 406 K HA -0.129 4.191 4.320 -0.000 0.000 0.218 406 K C 2.324 178.992 176.600 0.112 0.000 1.053 406 K CA 1.137 57.467 56.287 0.070 0.000 0.946 406 K CB -0.848 31.701 32.500 0.082 0.000 0.723 406 K HN 0.360 nan 8.250 nan 0.000 0.446 407 I N 0.559 121.175 120.570 0.077 0.000 2.113 407 I HA -0.393 3.777 4.170 -0.000 0.000 0.242 407 I C 2.378 178.540 176.117 0.076 0.000 1.057 407 I CA 1.552 62.893 61.300 0.069 0.000 1.314 407 I CB -0.534 37.486 38.000 0.032 0.000 1.022 407 I HN 0.194 nan 8.210 nan 0.000 0.408 408 S N -0.109 115.629 115.700 0.064 0.000 2.423 408 S HA -0.236 4.234 4.470 -0.000 0.000 0.238 408 S C 1.755 176.463 174.600 0.180 0.000 1.028 408 S CA 1.589 59.850 58.200 0.102 0.000 1.000 408 S CB -0.329 62.926 63.200 0.092 0.000 0.797 408 S HN 0.423 nan 8.310 nan 0.000 0.487 409 F N 1.496 121.451 119.950 0.009 0.000 2.164 409 F HA 0.150 4.677 4.527 -0.000 0.000 0.287 409 F C 2.494 178.300 175.800 0.011 0.000 1.086 409 F CA 1.473 59.480 58.000 0.012 0.000 1.249 409 F CB -0.789 38.216 39.000 0.009 0.000 1.059 409 F HN 0.094 nan 8.300 nan 0.000 0.490 410 S N 0.811 116.566 115.700 0.091 0.000 2.428 410 S HA -0.042 4.428 4.470 -0.000 0.000 0.230 410 S C 2.260 176.826 174.600 -0.056 0.000 1.014 410 S CA 0.663 58.834 58.200 -0.048 0.000 0.957 410 S CB -0.809 62.427 63.200 0.060 0.000 0.784 410 S HN 0.495 nan 8.310 nan 0.000 0.499 411 A N 1.601 124.415 122.820 -0.009 0.000 2.009 411 A HA -0.233 4.087 4.320 -0.000 0.000 0.222 411 A C 2.280 179.842 177.584 -0.037 0.000 1.175 411 A CA 2.093 54.124 52.037 -0.010 0.000 0.651 411 A CB -1.139 17.871 19.000 0.017 0.000 0.815 411 A HN 0.470 nan 8.150 nan 0.000 0.459 412 S N 0.298 115.954 115.700 -0.074 0.000 2.343 412 S HA -0.186 4.284 4.470 -0.000 0.000 0.219 412 S C 1.390 175.942 174.600 -0.080 0.000 1.033 412 S CA 1.730 59.880 58.200 -0.085 0.000 1.014 412 S CB -0.433 62.685 63.200 -0.137 0.000 0.915 412 S HN 0.835 nan 8.310 nan 0.000 0.435 413 D N -0.044 120.295 120.400 -0.101 0.000 2.358 413 D HA 0.091 4.731 4.640 -0.000 0.000 0.224 413 D C 0.776 177.044 176.300 -0.055 0.000 1.123 413 D CA -0.024 53.930 54.000 -0.077 0.000 0.833 413 D CB -0.319 40.426 40.800 -0.091 0.000 0.946 413 D HN 0.425 nan 8.370 nan 0.000 0.505 414 M N 0.439 120.010 119.600 -0.048 0.000 2.655 414 M HA 0.130 4.610 4.480 -0.000 0.000 0.311 414 M C -0.007 176.276 176.300 -0.028 0.000 1.229 414 M CA -0.486 54.794 55.300 -0.033 0.000 0.972 414 M CB -0.031 32.553 32.600 -0.026 0.000 1.366 414 M HN -0.139 nan 8.290 nan 0.000 0.500 415 N N 0.673 119.356 118.700 -0.029 0.000 2.305 415 N HA -0.008 4.732 4.740 -0.000 0.000 0.232 415 N C 1.134 176.631 175.510 -0.022 0.000 1.274 415 N CA 2.407 55.443 53.050 -0.024 0.000 0.870 415 N CB 0.698 39.171 38.487 -0.023 0.000 1.105 415 N HN 0.653 nan 8.380 nan 0.000 0.436 416 G N 1.821 110.610 108.800 -0.020 0.000 3.548 416 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.224 416 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.224 416 G C 0.051 174.938 174.900 -0.023 0.000 1.351 416 G CA 0.650 45.738 45.100 -0.020 0.000 0.905 416 G HN 0.762 nan 8.290 nan 0.000 0.561 417 Q N 1.333 121.117 119.800 -0.026 0.000 2.469 417 Q HA 0.317 4.657 4.340 -0.000 0.000 0.317 417 Q C 0.403 176.382 176.000 -0.034 0.000 1.224 417 Q CA 1.468 57.252 55.803 -0.031 0.000 1.014 417 Q CB -0.070 28.648 28.738 -0.034 0.000 1.297 417 Q HN 0.919 nan 8.270 nan 0.000 0.456 418 T N -2.652 111.877 114.554 -0.042 0.000 2.890 418 T HA 0.527 4.877 4.350 -0.000 0.000 0.295 418 T C -0.489 174.172 174.700 -0.065 0.000 0.993 418 T CA -0.931 61.140 62.100 -0.048 0.000 0.979 418 T CB 1.000 69.843 68.868 -0.043 0.000 0.967 418 T HN 0.279 nan 8.240 nan 0.000 0.441 419 V N 3.886 123.756 119.914 -0.073 0.000 2.465 419 V HA 0.431 4.551 4.120 -0.000 0.000 0.279 419 V C 0.573 176.606 176.094 -0.101 0.000 1.045 419 V CA -0.866 61.381 62.300 -0.089 0.000 0.938 419 V CB 1.161 32.957 31.823 -0.045 0.000 0.986 419 V HN 1.006 nan 8.190 nan 0.000 0.467 420 N N 5.049 123.682 118.700 -0.112 0.000 2.817 420 N HA 0.342 5.082 4.740 -0.000 0.000 0.234 420 N C -0.566 174.929 175.510 -0.025 0.000 1.066 420 N CA -0.425 52.578 53.050 -0.077 0.000 0.926 420 N CB 0.625 39.071 38.487 -0.068 0.000 1.176 420 N HN 0.654 nan 8.380 nan 0.000 0.506 421 I N 3.496 124.093 120.570 0.044 0.000 2.406 421 I HA 0.004 4.174 4.170 -0.000 0.000 0.293 421 I C 0.228 176.469 176.117 0.207 0.000 1.101 421 I CA -0.282 61.191 61.300 0.288 0.000 1.334 421 I CB -0.039 38.028 38.000 0.112 0.000 1.421 421 I HN 0.476 nan 8.210 nan 0.000 0.513 422 D N 5.218 125.745 120.400 0.213 0.000 2.621 422 D HA 0.434 5.074 4.640 -0.000 0.000 0.255 422 D C 0.931 177.324 176.300 0.154 0.000 1.122 422 D CA -0.773 53.313 54.000 0.144 0.000 1.096 422 D CB 0.902 41.750 40.800 0.080 0.000 1.282 422 D HN 0.303 nan 8.370 nan 0.000 0.619 423 A N -0.313 122.570 122.820 0.104 0.000 1.978 423 A HA 0.066 4.386 4.320 -0.000 0.000 0.220 423 A C 2.054 179.692 177.584 0.090 0.000 1.170 423 A CA 2.438 54.527 52.037 0.086 0.000 0.636 423 A CB -1.258 17.778 19.000 0.059 0.000 0.810 423 A HN 0.647 nan 8.150 nan 0.000 0.448 424 A N -1.363 121.513 122.820 0.092 0.000 1.841 424 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 424 A C 2.122 179.799 177.584 0.155 0.000 1.195 424 A CA 1.345 53.435 52.037 0.087 0.000 0.611 424 A CB -1.040 17.992 19.000 0.053 0.000 0.835 424 A HN 0.662 nan 8.150 nan 0.000 0.443 425 Y N 0.589 120.895 120.300 0.010 0.000 2.002 425 Y HA -0.332 4.218 4.550 -0.000 0.000 0.268 425 Y C 2.495 178.405 175.900 0.016 0.000 1.177 425 Y CA 1.860 59.964 58.100 0.007 0.000 1.111 425 Y CB -0.214 38.247 38.460 0.001 0.000 0.952 425 Y HN 0.156 nan 8.280 nan 0.000 0.491 426 V N 0.408 120.407 119.914 0.141 0.000 2.287 426 V HA -0.388 3.732 4.120 -0.000 0.000 0.248 426 V C 2.633 178.740 176.094 0.023 0.000 1.053 426 V CA 1.863 64.159 62.300 -0.006 0.000 1.027 426 V CB -1.514 30.324 31.823 0.026 0.000 0.646 426 V HN 0.602 nan 8.190 nan 0.000 0.447 427 A N -0.429 122.427 122.820 0.059 0.000 2.076 427 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 427 A C 2.141 179.753 177.584 0.047 0.000 1.160 427 A CA 2.031 54.095 52.037 0.046 0.000 0.653 427 A CB -0.483 18.546 19.000 0.049 0.000 0.801 427 A HN 0.712 nan 8.150 nan 0.000 0.455 428 D N -0.436 120.008 120.400 0.074 0.000 2.232 428 D HA 0.043 4.683 4.640 -0.000 0.000 0.220 428 D C 2.136 178.464 176.300 0.046 0.000 0.982 428 D CA 1.091 55.136 54.000 0.074 0.000 0.892 428 D CB -0.277 40.597 40.800 0.122 0.000 1.040 428 D HN 0.246 nan 8.370 nan 0.000 0.463 429 A N 1.126 123.966 122.820 0.034 0.000 2.067 429 A HA -0.189 4.131 4.320 -0.000 0.000 0.224 429 A C 2.533 180.094 177.584 -0.038 0.000 1.172 429 A CA 1.507 53.520 52.037 -0.039 0.000 0.662 429 A CB -0.744 18.135 19.000 -0.202 0.000 0.814 429 A HN 0.440 nan 8.150 nan 0.000 0.468 430 L N -3.086 118.123 121.223 -0.024 0.000 2.189 430 L HA 0.296 4.636 4.340 -0.000 0.000 0.199 430 L C 2.064 178.934 176.870 -0.000 0.000 1.074 430 L CA 0.719 55.550 54.840 -0.015 0.000 0.783 430 L CB -0.962 41.091 42.059 -0.010 0.000 0.955 430 L HN 0.642 nan 8.230 nan 0.000 0.460 431 G N 0.870 109.675 108.800 0.009 0.000 3.076 431 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.256 431 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.256 431 G C -0.356 174.552 174.900 0.014 0.000 1.589 431 G CA 0.056 45.163 45.100 0.012 0.000 1.044 431 G HN 0.418 nan 8.290 nan 0.000 0.563 432 E N -0.065 120.143 120.200 0.012 0.000 2.278 432 E HA 0.560 4.910 4.350 -0.000 0.000 0.272 432 E C -0.659 175.951 176.600 0.017 0.000 0.890 432 E CA -0.961 55.448 56.400 0.015 0.000 0.770 432 E CB 2.640 32.347 29.700 0.012 0.000 1.212 432 E HN 0.559 nan 8.360 nan 0.000 0.415 433 V N 2.078 122.005 119.914 0.022 0.000 2.655 433 V HA 0.030 4.150 4.120 -0.000 0.000 0.300 433 V C 0.478 176.586 176.094 0.023 0.000 1.044 433 V CA -0.361 61.955 62.300 0.026 0.000 1.095 433 V CB 0.821 32.665 31.823 0.035 0.000 0.952 433 V HN 0.589 nan 8.190 nan 0.000 0.485 434 V N 2.389 122.317 119.914 0.023 0.000 2.257 434 V HA 0.512 4.632 4.120 -0.000 0.000 0.269 434 V C 0.045 176.154 176.094 0.025 0.000 1.040 434 V CA -0.353 61.959 62.300 0.020 0.000 0.813 434 V CB 0.473 32.305 31.823 0.016 0.000 1.065 434 V HN 0.951 nan 8.190 nan 0.000 0.457 435 E N 3.135 123.351 120.200 0.026 0.000 3.432 435 E HA 0.240 4.590 4.350 -0.000 0.000 0.385 435 E C 0.336 176.953 176.600 0.029 0.000 0.439 435 E CA -0.741 55.678 56.400 0.031 0.000 2.317 435 E CB 0.440 30.161 29.700 0.035 0.000 2.175 435 E HN 0.642 nan 8.360 nan 0.000 0.450 436 N N 2.242 120.960 118.700 0.030 0.000 2.942 436 N HA -0.228 4.512 4.740 -0.000 0.000 0.284 436 N C 0.621 176.143 175.510 0.021 0.000 1.019 436 N CA 1.288 54.355 53.050 0.029 0.000 0.879 436 N CB -0.562 37.938 38.487 0.022 0.000 0.917 436 N HN 0.416 nan 8.380 nan 0.000 0.606 437 E N -1.069 119.148 120.200 0.030 0.000 2.170 437 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 437 E C 0.479 177.086 176.600 0.011 0.000 0.981 437 E CA 0.167 56.576 56.400 0.014 0.000 0.830 437 E CB 0.146 29.863 29.700 0.027 0.000 0.775 437 E HN 0.250 nan 8.360 nan 0.000 0.470 438 D N 1.632 122.080 120.400 0.080 0.000 1.713 438 D HA -0.032 4.608 4.640 -0.000 0.000 0.264 438 D C 1.518 177.860 176.300 0.071 0.000 1.070 438 D CA 0.690 54.790 54.000 0.167 0.000 0.942 438 D CB -0.230 40.696 40.800 0.210 0.000 1.352 438 D HN 0.055 nan 8.370 nan 0.000 0.457 439 L N -1.200 120.099 121.223 0.126 0.000 7.213 439 L HA -0.444 3.896 4.340 -0.000 0.000 0.061 439 L C 2.042 178.915 176.870 0.004 0.000 1.387 439 L CA 1.121 56.002 54.840 0.069 0.000 1.628 439 L CB -1.700 40.379 42.059 0.034 0.000 2.745 439 L HN 0.714 nan 8.230 nan 0.000 1.105 440 S N -0.636 115.052 115.700 -0.019 0.000 3.099 440 S HA -0.447 4.023 4.470 -0.000 0.000 0.537 440 S C 1.394 175.924 174.600 -0.116 0.000 0.920 440 S CA 2.110 60.276 58.200 -0.057 0.000 3.388 440 S CB -0.911 62.245 63.200 -0.073 0.000 2.350 440 S HN 0.631 nan 8.310 nan 0.000 0.540 441 R N 1.028 121.375 120.500 -0.254 0.000 2.292 441 R HA -0.189 4.151 4.340 -0.000 0.000 0.268 441 R C 1.922 177.966 176.300 -0.426 0.000 1.150 441 R CA 2.474 58.299 56.100 -0.458 0.000 0.993 441 R CB -1.048 28.754 30.300 -0.830 0.000 0.901 441 R HN 0.743 nan 8.270 nan 0.000 0.470 442 F N -1.439 118.513 119.950 0.004 0.000 2.724 442 F HA 0.355 4.882 4.527 -0.000 0.000 0.306 442 F C 1.034 176.836 175.800 0.004 0.000 1.100 442 F CA -0.559 57.443 58.000 0.003 0.000 1.255 442 F CB 0.267 39.269 39.000 0.004 0.000 1.072 442 F HN -0.200 nan 8.300 nan 0.000 0.589 443 I N 0.569 121.230 120.570 0.152 0.000 2.676 443 I HA 0.284 4.454 4.170 -0.000 0.000 0.309 443 I C -0.338 175.813 176.117 0.057 0.000 0.990 443 I CA -1.071 60.287 61.300 0.097 0.000 1.168 443 I CB 1.767 39.814 38.000 0.078 0.000 1.343 443 I HN -0.152 nan 8.210 nan 0.000 0.482 444 L N 0.000 121.251 121.223 0.046 0.000 2.949 444 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 444 L CA 0.000 54.859 54.840 0.031 0.000 0.813 444 L CB 0.000 42.076 42.059 0.029 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502