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 2p0l_1_A DATA FIRST_RESID 4 DATA SEQUENCE EWQDLAQLPV SIFKDYVTDA QDAEKPFIWT EVFLREINRS NQEIILHIWP DATA SEQUENCE XTKTVILGXL DRELPHLELA KKEIISRGYE PVVRNFGGLA VVADEGILNF DATA SEQUENCE SLVIPDVFXX XLSISDGYLI XVDFIRSIFS DFYQPIEHFE VETSYCPGKF DATA SEQUENCE DLSINGKKFA GLAQRRIKNG IAVSIYLSVC GDQKGRSQXI SDFYKIGLGD DATA SEQUENCE TGSPIAYPNV DPEIXANLSD LLDCPXTVED VIDRXLISLK QVGFNDRLLX DATA SEQUENCE IRPDLVAEFD RFQAKSXAN 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.690 176.600 0.150 0.000 1.382 4 E CA 0.000 56.467 56.400 0.112 0.000 0.976 4 E CB 0.000 29.761 29.700 0.102 0.000 0.812 5 W N 4.200 125.523 121.300 0.038 0.000 2.304 5 W HA -0.323 4.330 4.660 -0.012 0.000 0.315 5 W C 1.664 178.276 176.519 0.155 0.000 1.233 5 W CA 2.539 59.924 57.345 0.067 0.000 1.261 5 W CB 0.179 29.712 29.460 0.122 0.000 1.150 5 W HN 0.774 nan 8.180 nan 0.000 0.494 6 Q N -0.208 119.588 119.800 -0.007 0.000 2.291 6 Q HA -0.208 4.126 4.340 -0.010 0.000 0.206 6 Q C 1.259 177.065 176.000 -0.323 0.000 0.976 6 Q CA 1.834 57.492 55.803 -0.242 0.000 0.875 6 Q CB -0.735 27.951 28.738 -0.086 0.000 0.927 6 Q HN 0.182 nan 8.270 nan 0.000 0.450 7 D N 1.209 121.495 120.400 -0.189 0.000 2.310 7 D HA -0.049 4.585 4.640 -0.010 0.000 0.212 7 D C 1.541 177.706 176.300 -0.226 0.000 0.965 7 D CA 0.774 54.670 54.000 -0.173 0.000 0.879 7 D CB 0.145 40.882 40.800 -0.105 0.000 0.921 7 D HN 0.410 nan 8.370 nan 0.000 0.510 8 L N 0.179 121.197 121.223 -0.342 0.000 2.592 8 L HA 0.225 4.559 4.340 -0.010 0.000 0.227 8 L C 2.156 178.892 176.870 -0.224 0.000 1.127 8 L CA -0.096 54.599 54.840 -0.243 0.000 0.884 8 L CB -0.130 41.721 42.059 -0.348 0.000 1.065 8 L HN -0.122 nan 8.230 nan 0.000 0.457 9 A N 0.102 122.400 122.820 -0.871 0.000 2.234 9 A HA -0.213 4.101 4.320 -0.010 0.000 0.216 9 A C 2.186 179.464 177.584 -0.510 0.000 1.167 9 A CA 1.234 52.456 52.037 -1.359 0.000 0.698 9 A CB -0.322 17.918 19.000 -1.267 0.000 0.779 9 A HN 0.522 nan 8.150 nan 0.000 0.475 10 Q N -0.714 118.965 119.800 -0.202 0.000 2.224 10 Q HA 0.031 4.365 4.340 -0.010 0.000 0.203 10 Q C 0.085 176.054 176.000 -0.052 0.000 0.970 10 Q CA 0.455 56.201 55.803 -0.095 0.000 0.865 10 Q CB -0.176 28.543 28.738 -0.033 0.000 0.922 10 Q HN 0.628 nan 8.270 nan 0.000 0.445 11 L N 1.456 122.699 121.223 0.032 0.000 2.343 11 L HA 0.388 4.722 4.340 -0.010 0.000 0.275 11 L C -2.291 174.644 176.870 0.108 0.000 1.056 11 L CA -2.405 52.471 54.840 0.059 0.000 0.804 11 L CB 0.766 42.891 42.059 0.109 0.000 1.203 11 L HN -0.172 nan 8.230 nan 0.000 0.440 12 P HA 0.135 nan 4.420 nan 0.000 0.274 12 P C -0.929 176.427 177.300 0.092 0.000 1.231 12 P CA -0.322 62.826 63.100 0.080 0.000 0.790 12 P CB 0.973 32.692 31.700 0.031 0.000 0.951 13 V N 2.442 122.408 119.914 0.087 0.000 2.347 13 V HA 0.212 4.326 4.120 -0.010 0.000 0.280 13 V C 0.116 176.212 176.094 0.003 0.000 1.021 13 V CA -0.174 62.143 62.300 0.030 0.000 0.847 13 V CB 1.077 32.885 31.823 -0.026 0.000 0.990 13 V HN 0.464 nan 8.190 nan 0.000 0.444 14 S N 6.237 121.921 115.700 -0.026 0.000 2.452 14 S HA 0.530 4.994 4.470 -0.010 0.000 0.284 14 S C -0.112 174.459 174.600 -0.047 0.000 1.171 14 S CA -0.450 57.722 58.200 -0.048 0.000 1.064 14 S CB 0.512 63.655 63.200 -0.095 0.000 0.967 14 S HN 0.447 nan 8.310 nan 0.000 0.484 15 I N 3.815 124.380 120.570 -0.009 0.000 2.342 15 I HA 0.341 4.505 4.170 -0.010 0.000 0.291 15 I C -0.446 175.732 176.117 0.101 0.000 1.010 15 I CA -0.525 60.790 61.300 0.025 0.000 1.308 15 I CB 0.320 38.329 38.000 0.014 0.000 1.400 15 I HN 0.563 nan 8.210 nan 0.000 0.488 16 F N 6.829 126.739 119.950 -0.067 0.000 2.676 16 F HA 0.373 4.895 4.527 -0.009 0.000 0.371 16 F C -0.072 175.779 175.800 0.085 0.000 1.141 16 F CA -0.859 57.107 58.000 -0.056 0.000 1.133 16 F CB 0.652 39.537 39.000 -0.192 0.000 1.376 16 F HN 0.311 nan 8.300 nan 0.000 0.491 17 K N 3.747 123.988 120.400 -0.265 0.000 2.284 17 K HA 0.207 4.521 4.320 -0.010 0.000 0.287 17 K C -1.015 175.367 176.600 -0.364 0.000 1.081 17 K CA -0.120 56.057 56.287 -0.182 0.000 0.910 17 K CB 0.897 33.404 32.500 0.012 0.000 1.088 17 K HN 0.524 nan 8.250 nan 0.000 0.478 18 D N 3.497 123.720 120.400 -0.294 0.000 2.364 18 D HA 0.118 4.752 4.640 -0.010 0.000 0.251 18 D C -1.034 175.341 176.300 0.125 0.000 1.282 18 D CA -0.450 53.417 54.000 -0.221 0.000 0.927 18 D CB 0.200 40.627 40.800 -0.621 0.000 1.267 18 D HN 0.182 nan 8.370 nan 0.000 0.531 19 Y N 0.801 121.090 120.300 -0.018 0.000 2.426 19 Y HA 0.287 4.835 4.550 -0.002 0.000 0.344 19 Y C 0.809 176.762 175.900 0.089 0.000 1.256 19 Y CA -0.534 57.595 58.100 0.048 0.000 1.451 19 Y CB 0.794 39.263 38.460 0.015 0.000 1.342 19 Y HN 0.065 nan 8.280 nan 0.000 0.600 20 V N 2.348 122.418 119.914 0.261 0.000 2.294 20 V HA 0.118 4.232 4.120 -0.010 0.000 0.272 20 V C 0.563 176.760 176.094 0.173 0.000 1.027 20 V CA -0.166 62.257 62.300 0.206 0.000 0.823 20 V CB 0.570 32.514 31.823 0.203 0.000 1.030 20 V HN 1.011 nan 8.190 nan 0.000 0.457 21 T N -0.769 113.870 114.554 0.141 0.000 3.086 21 T HA 0.169 4.513 4.350 -0.010 0.000 0.250 21 T C 0.253 174.993 174.700 0.066 0.000 1.074 21 T CA -0.025 62.132 62.100 0.095 0.000 0.988 21 T CB 0.198 69.105 68.868 0.065 0.000 0.988 21 T HN 0.551 nan 8.240 nan 0.000 0.530 22 D N -0.336 120.109 120.400 0.076 0.000 2.947 22 D HA 0.493 5.127 4.640 -0.010 0.000 0.224 22 D C 0.822 177.163 176.300 0.068 0.000 1.230 22 D CA -0.321 53.714 54.000 0.058 0.000 0.871 22 D CB 2.217 43.049 40.800 0.054 0.000 1.671 22 D HN 0.001 nan 8.370 nan 0.000 0.507 23 A N 2.857 125.707 122.820 0.050 0.000 2.131 23 A HA -0.224 4.090 4.320 -0.010 0.000 0.220 23 A C 1.699 179.325 177.584 0.069 0.000 1.158 23 A CA 1.653 53.724 52.037 0.057 0.000 0.665 23 A CB -0.244 18.777 19.000 0.034 0.000 0.795 23 A HN 0.482 nan 8.150 nan 0.000 0.460 24 Q N 0.276 120.115 119.800 0.065 0.000 2.435 24 Q HA -0.068 4.266 4.340 -0.010 0.000 0.207 24 Q C 0.186 176.239 176.000 0.089 0.000 0.956 24 Q CA 1.432 57.275 55.803 0.067 0.000 0.917 24 Q CB -0.068 28.703 28.738 0.055 0.000 0.997 24 Q HN 0.602 nan 8.270 nan 0.000 0.497 25 D N -0.925 119.540 120.400 0.108 0.000 2.402 25 D HA 0.216 4.850 4.640 -0.010 0.000 0.216 25 D C 0.764 177.164 176.300 0.167 0.000 1.128 25 D CA 0.545 54.628 54.000 0.139 0.000 0.833 25 D CB 0.428 41.314 40.800 0.142 0.000 0.971 25 D HN 0.313 nan 8.370 nan 0.000 0.503 26 A N 0.846 123.761 122.820 0.158 0.000 2.076 26 A HA -0.212 4.102 4.320 -0.010 0.000 0.220 26 A C 1.970 179.720 177.584 0.277 0.000 1.160 26 A CA 1.274 53.434 52.037 0.205 0.000 0.653 26 A CB -0.272 18.829 19.000 0.170 0.000 0.801 26 A HN 0.199 nan 8.150 nan 0.000 0.455 27 E N -0.582 119.752 120.200 0.224 0.000 2.447 27 E HA -0.013 4.331 4.350 -0.010 0.000 0.195 27 E C 1.803 178.522 176.600 0.198 0.000 1.028 27 E CA 0.379 56.935 56.400 0.260 0.000 0.876 27 E CB -0.050 29.725 29.700 0.125 0.000 0.885 27 E HN 0.625 nan 8.360 nan 0.000 0.500 28 K N 0.939 121.455 120.400 0.193 0.000 2.034 28 K HA -0.155 4.159 4.320 -0.010 0.000 0.214 28 K C -0.975 175.725 176.600 0.166 0.000 1.051 28 K CA 1.979 58.410 56.287 0.241 0.000 0.931 28 K CB -0.570 32.118 32.500 0.314 0.000 0.715 28 K HN 0.110 nan 8.250 nan 0.000 0.446 29 P HA -0.140 nan 4.420 nan 0.000 0.215 29 P C 0.842 177.789 177.300 -0.589 0.000 1.153 29 P CA 1.433 64.305 63.100 -0.380 0.000 0.853 29 P CB -0.066 30.984 31.700 -1.083 0.000 0.788 30 F N -1.315 118.501 119.950 -0.223 0.000 2.234 30 F HA -0.062 4.460 4.527 -0.008 0.000 0.299 30 F C 2.250 177.888 175.800 -0.271 0.000 1.087 30 F CA 0.890 58.758 58.000 -0.220 0.000 1.340 30 F CB -1.275 37.643 39.000 -0.137 0.000 1.031 30 F HN -0.146 nan 8.300 nan 0.000 0.500 31 I N -1.740 118.702 120.570 -0.212 0.000 2.252 31 I HA -0.272 3.892 4.170 -0.010 0.000 0.245 31 I C 2.082 177.829 176.117 -0.617 0.000 1.102 31 I CA 1.300 62.271 61.300 -0.549 0.000 1.385 31 I CB -0.530 36.903 38.000 -0.945 0.000 1.064 31 I HN 0.162 nan 8.210 nan 0.000 0.414 32 W N 1.073 122.172 121.300 -0.336 0.000 2.363 32 W HA -0.189 4.466 4.660 -0.008 0.000 0.296 32 W C 2.747 178.777 176.519 -0.816 0.000 1.212 32 W CA 1.123 58.063 57.345 -0.674 0.000 1.260 32 W CB -0.642 28.392 29.460 -0.710 0.000 1.131 32 W HN 0.008 nan 8.180 nan 0.000 0.530 33 T N 0.269 114.697 114.554 -0.211 0.000 2.665 33 T HA -0.233 4.111 4.350 -0.010 0.000 0.268 33 T C 1.493 176.089 174.700 -0.173 0.000 1.035 33 T CA 1.668 63.722 62.100 -0.076 0.000 1.151 33 T CB -0.333 68.514 68.868 -0.036 0.000 0.862 33 T HN 0.081 nan 8.240 nan 0.000 0.438 34 E N 0.682 120.646 120.200 -0.394 0.000 2.058 34 E HA -0.082 4.262 4.350 -0.010 0.000 0.194 34 E C 2.543 178.818 176.600 -0.543 0.000 0.997 34 E CA 0.757 56.789 56.400 -0.613 0.000 0.801 34 E CB -0.787 28.113 29.700 -1.332 0.000 0.746 34 E HN 0.330 nan 8.360 nan 0.000 0.450 35 V N 1.206 120.771 119.914 -0.582 0.000 2.255 35 V HA -0.250 3.864 4.120 -0.010 0.000 0.247 35 V C 2.235 178.331 176.094 0.004 0.000 1.051 35 V CA 1.809 63.980 62.300 -0.215 0.000 1.018 35 V CB -0.661 31.056 31.823 -0.175 0.000 0.641 35 V HN 0.099 nan 8.190 nan 0.000 0.445 36 F N -0.396 119.565 119.950 0.019 0.000 2.293 36 F HA -0.053 4.468 4.527 -0.012 0.000 0.300 36 F C 2.130 177.940 175.800 0.017 0.000 1.086 36 F CA 0.594 58.599 58.000 0.008 0.000 1.375 36 F CB -1.117 37.876 39.000 -0.013 0.000 1.045 36 F HN 0.074 nan 8.300 nan 0.000 0.516 37 L N -0.630 120.692 121.223 0.164 0.000 2.131 37 L HA -0.180 4.154 4.340 -0.010 0.000 0.210 37 L C 2.606 179.538 176.870 0.103 0.000 1.092 37 L CA 0.921 55.828 54.840 0.111 0.000 0.759 37 L CB -0.311 41.782 42.059 0.056 0.000 0.903 37 L HN -0.013 nan 8.230 nan 0.000 0.435 38 R N -0.362 120.205 120.500 0.112 0.000 2.075 38 R HA -0.114 4.220 4.340 -0.010 0.000 0.226 38 R C 2.057 178.425 176.300 0.113 0.000 1.114 38 R CA 0.899 57.069 56.100 0.118 0.000 0.972 38 R CB -0.593 29.801 30.300 0.156 0.000 0.869 38 R HN 0.220 nan 8.270 nan 0.000 0.437 39 E N 1.286 121.572 120.200 0.143 0.000 2.110 39 E HA -0.137 4.207 4.350 -0.010 0.000 0.193 39 E C 1.605 178.258 176.600 0.088 0.000 0.988 39 E CA 0.778 57.255 56.400 0.128 0.000 0.804 39 E CB -0.321 29.491 29.700 0.186 0.000 0.745 39 E HN 0.118 nan 8.360 nan 0.000 0.458 40 I N 0.796 121.423 120.570 0.094 0.000 2.916 40 I HA -0.116 4.048 4.170 -0.010 0.000 0.267 40 I C 1.454 177.601 176.117 0.051 0.000 1.263 40 I CA 0.871 62.209 61.300 0.064 0.000 1.471 40 I CB -0.228 37.818 38.000 0.077 0.000 1.089 40 I HN 0.133 nan 8.210 nan 0.000 0.468 41 N N -0.059 118.675 118.700 0.057 0.000 2.368 41 N HA 0.028 4.762 4.740 -0.010 0.000 0.176 41 N C 1.836 177.366 175.510 0.033 0.000 1.021 41 N CA 0.603 53.678 53.050 0.043 0.000 0.888 41 N CB 0.153 38.670 38.487 0.049 0.000 0.995 41 N HN 0.378 nan 8.380 nan 0.000 0.437 42 R N -0.125 120.399 120.500 0.040 0.000 2.100 42 R HA 0.124 4.458 4.340 -0.010 0.000 0.220 42 R C 0.632 176.944 176.300 0.020 0.000 1.091 42 R CA 0.446 56.565 56.100 0.031 0.000 0.986 42 R CB 0.094 30.419 30.300 0.042 0.000 0.888 42 R HN -0.112 nan 8.270 nan 0.000 0.444 43 S N 2.025 117.738 115.700 0.022 0.000 2.426 43 S HA 0.098 4.562 4.470 -0.010 0.000 0.236 43 S C -0.252 174.348 174.600 0.000 0.000 1.368 43 S CA -0.870 57.334 58.200 0.007 0.000 1.154 43 S CB 0.156 63.361 63.200 0.009 0.000 1.037 43 S HN 0.301 nan 8.310 nan 0.000 0.481 44 N N 3.461 122.154 118.700 -0.012 0.000 2.346 44 N HA 0.005 4.739 4.740 -0.010 0.000 0.225 44 N C 0.646 176.119 175.510 -0.062 0.000 1.144 44 N CA -0.377 52.656 53.050 -0.028 0.000 0.837 44 N CB -0.123 38.344 38.487 -0.033 0.000 1.069 44 N HN 0.802 nan 8.380 nan 0.000 0.487 45 Q N -0.708 119.062 119.800 -0.049 0.000 2.188 45 Q HA 0.170 4.504 4.340 -0.010 0.000 0.212 45 Q C -0.453 175.522 176.000 -0.041 0.000 0.846 45 Q CA -0.377 55.388 55.803 -0.064 0.000 0.989 45 Q CB 0.087 28.795 28.738 -0.050 0.000 1.114 45 Q HN 0.610 nan 8.270 nan 0.000 0.488 46 E N 0.167 120.356 120.200 -0.018 0.000 2.447 46 E HA 0.517 4.861 4.350 -0.010 0.000 0.279 46 E C -1.523 175.105 176.600 0.046 0.000 1.053 46 E CA -1.011 55.397 56.400 0.013 0.000 0.840 46 E CB 1.182 30.878 29.700 -0.006 0.000 1.409 46 E HN 0.139 nan 8.360 nan 0.000 0.461 47 I N 1.414 122.022 120.570 0.062 0.000 2.474 47 I HA 0.411 4.575 4.170 -0.010 0.000 0.294 47 I C -0.449 175.668 176.117 0.000 0.000 1.005 47 I CA -1.049 60.295 61.300 0.074 0.000 1.113 47 I CB 1.768 39.844 38.000 0.126 0.000 1.289 47 I HN 0.430 nan 8.210 nan 0.000 0.436 48 I N 6.390 126.942 120.570 -0.031 0.000 2.339 48 I HA 0.241 4.405 4.170 -0.010 0.000 0.290 48 I C -0.824 175.274 176.117 -0.031 0.000 0.994 48 I CA -0.704 60.520 61.300 -0.127 0.000 1.191 48 I CB 1.740 39.532 38.000 -0.346 0.000 1.343 48 I HN 0.288 nan 8.210 nan 0.000 0.458 49 L N 7.980 129.196 121.223 -0.013 0.000 2.283 49 L HA 0.328 4.662 4.340 -0.010 0.000 0.281 49 L C -0.469 176.499 176.870 0.163 0.000 1.033 49 L CA -0.073 54.809 54.840 0.069 0.000 0.848 49 L CB 0.239 42.295 42.059 -0.006 0.000 1.226 49 L HN 0.509 nan 8.230 nan 0.000 0.429 50 H N 5.957 125.135 119.070 0.179 0.000 2.640 50 H HA 0.418 4.967 4.556 -0.012 0.000 0.297 50 H C -0.911 174.684 175.328 0.446 0.000 1.073 50 H CA -0.782 55.468 56.048 0.338 0.000 1.305 50 H CB 0.854 30.896 29.762 0.467 0.000 1.404 50 H HN 0.616 nan 8.280 nan 0.000 0.459 51 I N 6.975 127.709 120.570 0.274 0.000 2.321 51 I HA 0.064 4.228 4.170 -0.010 0.000 0.291 51 I C -0.556 175.543 176.117 -0.029 0.000 0.998 51 I CA -0.592 60.714 61.300 0.010 0.000 1.227 51 I CB 0.746 38.681 38.000 -0.109 0.000 1.368 51 I HN 0.650 nan 8.210 nan 0.000 0.466 52 W N 7.621 128.703 121.300 -0.363 0.000 1.713 52 W HA 0.400 5.053 4.660 -0.013 0.000 0.303 52 W C -3.030 173.302 176.519 -0.311 0.000 0.915 52 W CA -1.993 55.132 57.345 -0.366 0.000 1.751 52 W CB -0.999 28.230 29.460 -0.385 0.000 1.955 52 W HN 0.208 nan 8.180 nan 0.000 0.405 56 K N 1.646 121.912 120.400 -0.224 0.000 2.405 56 K HA 0.365 4.679 4.320 -0.010 0.000 0.273 56 K C -0.369 176.126 176.600 -0.174 0.000 1.116 56 K CA 0.566 56.529 56.287 -0.541 0.000 1.155 56 K CB -0.327 31.423 32.500 -1.249 0.000 0.858 56 K HN 0.599 nan 8.250 nan 0.000 0.477 57 T N 1.090 115.733 114.554 0.149 0.000 2.923 57 T HA 0.306 4.650 4.350 -0.010 0.000 0.311 57 T C -0.956 173.871 174.700 0.212 0.000 1.183 57 T CA -0.753 61.466 62.100 0.198 0.000 1.020 57 T CB 1.913 70.887 68.868 0.175 0.000 1.165 57 T HN 0.144 nan 8.240 nan 0.000 0.482 58 V N 3.228 123.182 119.914 0.066 0.000 2.407 58 V HA 0.474 4.588 4.120 -0.010 0.000 0.291 58 V C -0.767 175.245 176.094 -0.136 0.000 1.018 58 V CA -0.759 61.465 62.300 -0.127 0.000 0.842 58 V CB 1.219 32.855 31.823 -0.312 0.000 0.996 58 V HN 0.744 nan 8.190 nan 0.000 0.426 59 I N 6.483 126.980 120.570 -0.122 0.000 2.312 59 I HA 0.362 4.526 4.170 -0.010 0.000 0.291 59 I C -0.002 176.004 176.117 -0.185 0.000 1.031 59 I CA 0.312 61.543 61.300 -0.116 0.000 1.293 59 I CB 0.812 38.811 38.000 -0.002 0.000 1.403 59 I HN 0.351 nan 8.210 nan 0.000 0.484 60 L N 5.541 126.656 121.223 -0.181 0.000 2.334 60 L HA 0.794 5.128 4.340 -0.010 0.000 0.275 60 L C 0.795 177.618 176.870 -0.078 0.000 1.036 60 L CA -0.506 54.253 54.840 -0.134 0.000 0.807 60 L CB 1.389 43.383 42.059 -0.108 0.000 1.231 60 L HN 0.709 nan 8.230 nan 0.000 0.438 64 D N 2.160 122.777 120.400 0.362 0.000 2.104 64 D HA -0.170 4.464 4.640 -0.010 0.000 0.194 64 D C 1.814 178.247 176.300 0.221 0.000 0.994 64 D CA 1.969 56.193 54.000 0.373 0.000 0.830 64 D CB -0.103 40.908 40.800 0.352 0.000 0.959 64 D HN 0.474 nan 8.370 nan 0.000 0.452 65 R N 0.977 121.563 120.500 0.144 0.000 2.341 65 R HA -0.028 4.306 4.340 -0.010 0.000 0.213 65 R C 1.049 177.381 176.300 0.055 0.000 1.082 65 R CA 0.850 56.995 56.100 0.075 0.000 1.017 65 R CB -0.137 30.174 30.300 0.019 0.000 0.860 65 R HN 0.060 nan 8.270 nan 0.000 0.473 66 E N 1.133 121.391 120.200 0.096 0.000 2.479 66 E HA 0.120 4.464 4.350 -0.010 0.000 0.193 66 E C 0.170 176.810 176.600 0.066 0.000 1.049 66 E CA -0.108 56.338 56.400 0.077 0.000 0.870 66 E CB 0.184 29.945 29.700 0.101 0.000 0.944 66 E HN 0.372 nan 8.360 nan 0.000 0.492 67 L N 2.148 123.391 121.223 0.033 0.000 2.490 67 L HA -0.020 4.314 4.340 -0.010 0.000 0.274 67 L C -1.156 175.642 176.870 -0.119 0.000 1.201 67 L CA -0.992 53.806 54.840 -0.071 0.000 0.869 67 L CB 0.192 42.114 42.059 -0.228 0.000 1.123 67 L HN -0.131 nan 8.230 nan 0.000 0.484 68 P HA -0.181 nan 4.420 nan 0.000 0.216 68 P C 0.254 177.223 177.300 -0.552 0.000 1.154 68 P CA 1.538 64.425 63.100 -0.354 0.000 0.865 68 P CB 0.118 31.582 31.700 -0.393 0.000 0.789 69 H N -1.716 117.295 119.070 -0.098 0.000 2.412 69 H HA 0.174 4.724 4.556 -0.010 0.000 0.239 69 H C 1.211 176.452 175.328 -0.146 0.000 1.388 69 H CA -0.694 55.291 56.048 -0.104 0.000 1.148 69 H CB 0.097 29.797 29.762 -0.103 0.000 1.637 69 H HN -0.012 nan 8.280 nan 0.000 0.542 70 L N 1.365 122.539 121.223 -0.082 0.000 1.971 70 L HA -0.200 4.134 4.340 -0.010 0.000 0.215 70 L C 2.060 178.911 176.870 -0.033 0.000 1.072 70 L CA 1.956 56.743 54.840 -0.089 0.000 0.758 70 L CB -0.053 41.984 42.059 -0.036 0.000 0.889 70 L HN 0.223 nan 8.230 nan 0.000 0.433 71 E N -0.268 119.931 120.200 -0.002 0.000 2.118 71 E HA -0.220 4.124 4.350 -0.010 0.000 0.195 71 E C 2.342 178.949 176.600 0.012 0.000 0.992 71 E CA 1.529 57.939 56.400 0.016 0.000 0.804 71 E CB -0.511 29.198 29.700 0.014 0.000 0.741 71 E HN 0.554 nan 8.360 nan 0.000 0.458 72 L N 0.232 121.457 121.223 0.002 0.000 2.141 72 L HA -0.097 4.237 4.340 -0.010 0.000 0.209 72 L C 2.441 179.288 176.870 -0.039 0.000 1.094 72 L CA 0.976 55.808 54.840 -0.015 0.000 0.763 72 L CB -0.388 41.658 42.059 -0.022 0.000 0.908 72 L HN 0.054 nan 8.230 nan 0.000 0.437 73 A N 0.032 122.798 122.820 -0.091 0.000 1.897 73 A HA -0.167 4.147 4.320 -0.010 0.000 0.215 73 A C 2.275 179.936 177.584 0.128 0.000 1.181 73 A CA 1.233 53.167 52.037 -0.172 0.000 0.620 73 A CB -0.265 18.295 19.000 -0.733 0.000 0.821 73 A HN 0.259 nan 8.150 nan 0.000 0.443 74 K N -0.157 120.347 120.400 0.172 0.000 2.211 74 K HA -0.133 4.181 4.320 -0.010 0.000 0.204 74 K C 1.728 178.386 176.600 0.097 0.000 1.047 74 K CA 1.156 57.556 56.287 0.187 0.000 0.935 74 K CB -0.041 32.530 32.500 0.117 0.000 0.728 74 K HN 0.201 nan 8.250 nan 0.000 0.452 75 K N 0.994 121.431 120.400 0.062 0.000 2.147 75 K HA -0.110 4.204 4.320 -0.010 0.000 0.205 75 K C 1.785 178.407 176.600 0.036 0.000 1.049 75 K CA 1.108 57.417 56.287 0.036 0.000 0.936 75 K CB -0.029 32.481 32.500 0.016 0.000 0.722 75 K HN 0.183 nan 8.250 nan 0.000 0.446 76 E N 0.753 120.981 120.200 0.047 0.000 2.110 76 E HA -0.094 4.250 4.350 -0.010 0.000 0.193 76 E C 2.174 178.784 176.600 0.016 0.000 0.988 76 E CA 0.721 57.140 56.400 0.032 0.000 0.804 76 E CB -0.184 29.544 29.700 0.045 0.000 0.745 76 E HN 0.356 nan 8.360 nan 0.000 0.458 77 I N 0.557 121.141 120.570 0.025 0.000 2.233 77 I HA -0.216 3.948 4.170 -0.010 0.000 0.243 77 I C 2.387 178.529 176.117 0.041 0.000 1.093 77 I CA 0.802 62.084 61.300 -0.031 0.000 1.380 77 I CB -0.263 37.690 38.000 -0.077 0.000 1.067 77 I HN 0.006 nan 8.210 nan 0.000 0.413 78 I N 0.907 121.506 120.570 0.048 0.000 2.286 78 I HA -0.282 3.882 4.170 -0.010 0.000 0.248 78 I C 2.685 178.837 176.117 0.059 0.000 1.115 78 I CA 1.632 62.966 61.300 0.057 0.000 1.392 78 I CB -0.416 37.608 38.000 0.040 0.000 1.065 78 I HN 0.302 nan 8.210 nan 0.000 0.418 79 S N 0.822 116.549 115.700 0.045 0.000 2.469 79 S HA -0.133 4.331 4.470 -0.010 0.000 0.238 79 S C 1.849 176.483 174.600 0.056 0.000 0.998 79 S CA 0.753 58.976 58.200 0.039 0.000 0.957 79 S CB -0.354 62.860 63.200 0.023 0.000 0.764 79 S HN 0.435 nan 8.310 nan 0.000 0.514 80 R N 0.533 121.085 120.500 0.088 0.000 2.427 80 R HA 0.372 4.706 4.340 -0.010 0.000 0.262 80 R C 1.277 177.719 176.300 0.237 0.000 0.943 80 R CA 0.413 56.598 56.100 0.141 0.000 1.081 80 R CB 0.161 30.525 30.300 0.106 0.000 1.166 80 R HN 0.506 nan 8.270 nan 0.000 0.534 81 G N 0.074 108.967 108.800 0.156 0.000 2.147 81 G HA2 -0.313 3.641 3.960 -0.010 0.000 0.244 81 G HA3 -0.313 3.641 3.960 -0.010 0.000 0.244 81 G C -0.452 174.470 174.900 0.036 0.000 1.005 81 G CA -0.078 45.070 45.100 0.080 0.000 0.713 81 G HN 0.245 nan 8.290 nan 0.000 0.515 82 Y N -0.004 120.285 120.300 -0.019 0.000 2.419 82 Y HA 0.644 5.188 4.550 -0.009 0.000 0.328 82 Y C 0.611 176.495 175.900 -0.026 0.000 1.162 82 Y CA -1.190 56.894 58.100 -0.026 0.000 1.174 82 Y CB 1.240 39.666 38.460 -0.057 0.000 1.228 82 Y HN 0.060 nan 8.280 nan 0.000 0.473 83 E N 3.594 123.859 120.200 0.107 0.000 2.134 83 E HA 0.312 4.656 4.350 -0.010 0.000 0.278 83 E C -2.702 173.927 176.600 0.048 0.000 0.959 83 E CA -2.080 54.357 56.400 0.062 0.000 0.783 83 E CB 1.579 31.305 29.700 0.043 0.000 1.095 83 E HN 0.293 nan 8.360 nan 0.000 0.399 84 P HA 0.121 nan 4.420 nan 0.000 0.281 84 P C -0.936 176.351 177.300 -0.023 0.000 1.252 84 P CA -0.252 62.828 63.100 -0.033 0.000 0.778 84 P CB 0.886 32.569 31.700 -0.029 0.000 0.895 85 V N 5.087 124.973 119.914 -0.046 0.000 2.487 85 V HA 0.278 4.392 4.120 -0.010 0.000 0.298 85 V C -0.068 175.958 176.094 -0.112 0.000 1.028 85 V CA -0.682 61.587 62.300 -0.051 0.000 0.860 85 V CB 2.309 34.126 31.823 -0.011 0.000 0.991 85 V HN 0.202 nan 8.190 nan 0.000 0.427 86 V N 6.167 126.016 119.914 -0.108 0.000 2.394 86 V HA 0.596 4.710 4.120 -0.010 0.000 0.282 86 V C -0.063 175.924 176.094 -0.178 0.000 1.031 86 V CA -0.769 61.456 62.300 -0.124 0.000 0.881 86 V CB 1.757 33.531 31.823 -0.082 0.000 0.982 86 V HN 0.698 nan 8.190 nan 0.000 0.451 87 R N 3.851 124.228 120.500 -0.204 0.000 2.358 87 R HA 0.363 4.697 4.340 -0.010 0.000 0.309 87 R C 0.658 176.838 176.300 -0.199 0.000 1.026 87 R CA -0.555 55.407 56.100 -0.230 0.000 0.909 87 R CB 0.981 31.098 30.300 -0.304 0.000 1.153 87 R HN 0.643 nan 8.270 nan 0.000 0.515 88 N N 1.231 119.755 118.700 -0.295 0.000 2.182 88 N HA -0.190 4.544 4.740 -0.010 0.000 0.192 88 N C 0.494 175.655 175.510 -0.582 0.000 1.007 88 N CA 1.611 54.360 53.050 -0.502 0.000 0.873 88 N CB 0.021 38.042 38.487 -0.777 0.000 0.998 88 N HN 0.372 nan 8.380 nan 0.000 0.436 89 F N -0.248 119.697 119.950 -0.008 0.000 2.683 89 F HA 0.405 4.926 4.527 -0.010 0.000 0.306 89 F C 1.566 177.378 175.800 0.021 0.000 1.102 89 F CA -0.877 57.131 58.000 0.013 0.000 1.244 89 F CB -0.127 38.884 39.000 0.019 0.000 1.029 89 F HN -0.200 nan 8.300 nan 0.000 0.545 90 G N 0.039 108.898 108.800 0.098 0.000 2.616 90 G HA2 0.451 4.405 3.960 -0.010 0.000 0.268 90 G HA3 0.451 4.405 3.960 -0.010 0.000 0.268 90 G C 0.572 175.532 174.900 0.100 0.000 1.213 90 G CA -0.061 45.089 45.100 0.084 0.000 0.926 90 G HN 0.319 nan 8.290 nan 0.000 0.523 91 G N -1.476 107.391 108.800 0.111 0.000 2.508 91 G HA2 0.444 4.398 3.960 -0.010 0.000 0.278 91 G HA3 0.444 4.398 3.960 -0.010 0.000 0.278 91 G C 0.175 175.129 174.900 0.091 0.000 1.389 91 G CA -0.978 44.188 45.100 0.109 0.000 1.050 91 G HN 0.610 nan 8.290 nan 0.000 0.522 92 L N 0.557 121.845 121.223 0.109 0.000 2.483 92 L HA 0.314 4.648 4.340 -0.010 0.000 0.276 92 L C 1.416 178.336 176.870 0.083 0.000 1.213 92 L CA -0.428 54.508 54.840 0.160 0.000 0.843 92 L CB 0.409 42.585 42.059 0.194 0.000 1.107 92 L HN 0.629 nan 8.230 nan 0.000 0.487 93 A N 3.112 125.982 122.820 0.082 0.000 2.608 93 A HA 0.195 4.509 4.320 -0.010 0.000 0.239 93 A C -0.172 177.260 177.584 -0.254 0.000 1.018 93 A CA 0.388 52.327 52.037 -0.163 0.000 0.766 93 A CB 0.026 18.808 19.000 -0.364 0.000 0.928 93 A HN 0.494 nan 8.150 nan 0.000 0.512 94 V N 3.889 123.586 119.914 -0.362 0.000 3.040 94 V HA 0.669 4.783 4.120 -0.010 0.000 0.312 94 V C -0.513 175.313 176.094 -0.445 0.000 1.115 94 V CA -0.547 61.486 62.300 -0.446 0.000 0.998 94 V CB 2.442 33.920 31.823 -0.576 0.000 1.042 94 V HN 0.842 nan 8.190 nan 0.000 0.433 95 V N 4.007 123.675 119.914 -0.410 0.000 2.513 95 V HA 0.943 5.057 4.120 -0.010 0.000 0.299 95 V C 0.167 176.281 176.094 0.033 0.000 1.035 95 V CA 0.002 62.167 62.300 -0.224 0.000 0.889 95 V CB 1.365 33.000 31.823 -0.313 0.000 0.988 95 V HN 1.215 nan 8.190 nan 0.000 0.440 96 A N 3.653 126.557 122.820 0.140 0.000 2.414 96 A HA 0.986 5.300 4.320 -0.010 0.000 0.306 96 A C -1.035 176.669 177.584 0.201 0.000 1.054 96 A CA -0.406 51.738 52.037 0.178 0.000 0.724 96 A CB 1.822 20.947 19.000 0.208 0.000 1.267 96 A HN 1.048 nan 8.150 nan 0.000 0.418 97 D N 0.004 120.482 120.400 0.131 0.000 2.865 97 D HA 0.265 4.899 4.640 -0.010 0.000 0.343 97 D C 0.083 176.412 176.300 0.048 0.000 1.372 97 D CA -0.427 53.615 54.000 0.071 0.000 0.862 97 D CB -0.126 40.733 40.800 0.098 0.000 1.425 97 D HN 0.183 nan 8.370 nan 0.000 0.501 98 E N -0.674 119.544 120.200 0.030 0.000 2.267 98 E HA 0.123 4.467 4.350 -0.010 0.000 0.197 98 E C 1.701 178.328 176.600 0.043 0.000 0.998 98 E CA 1.639 58.063 56.400 0.041 0.000 0.830 98 E CB -0.337 29.381 29.700 0.030 0.000 0.751 98 E HN 0.530 nan 8.360 nan 0.000 0.491 99 G N -0.537 108.292 108.800 0.049 0.000 3.337 99 G HA2 0.190 4.144 3.960 -0.010 0.000 0.246 99 G HA3 0.190 4.144 3.960 -0.010 0.000 0.246 99 G C 0.033 174.958 174.900 0.041 0.000 1.131 99 G CA -0.303 44.823 45.100 0.043 0.000 0.773 99 G HN -0.010 nan 8.290 nan 0.000 0.544 100 I N 1.225 121.817 120.570 0.038 0.000 2.433 100 I HA 0.381 4.545 4.170 -0.010 0.000 0.292 100 I C -1.026 175.069 176.117 -0.038 0.000 1.001 100 I CA -1.286 60.031 61.300 0.027 0.000 1.119 100 I CB 1.864 39.903 38.000 0.065 0.000 1.289 100 I HN -0.131 nan 8.210 nan 0.000 0.438 101 L N 7.692 128.882 121.223 -0.055 0.000 2.282 101 L HA 0.476 4.810 4.340 -0.010 0.000 0.288 101 L C -0.747 175.964 176.870 -0.265 0.000 1.033 101 L CA 0.074 54.838 54.840 -0.126 0.000 0.807 101 L CB 0.579 42.623 42.059 -0.025 0.000 1.209 101 L HN 0.549 nan 8.230 nan 0.000 0.423 102 N N 5.317 123.701 118.700 -0.526 0.000 2.284 102 N HA 0.808 5.542 4.740 -0.010 0.000 0.300 102 N C -1.463 173.341 175.510 -1.178 0.000 1.047 102 N CA -0.475 51.926 53.050 -1.081 0.000 0.821 102 N CB 1.746 39.192 38.487 -1.736 0.000 1.337 102 N HN 0.536 nan 8.380 nan 0.000 0.482 103 F N -1.531 117.760 119.950 -1.097 0.000 2.741 103 F HA 0.731 5.254 4.527 -0.008 0.000 0.311 103 F C -1.525 174.212 175.800 -0.104 0.000 1.149 103 F CA -0.843 56.792 58.000 -0.608 0.000 0.930 103 F CB 1.072 39.876 39.000 -0.327 0.000 1.312 103 F HN 0.246 nan 8.300 nan 0.000 0.450 104 S N 1.488 117.504 115.700 0.527 0.000 2.548 104 S HA 0.741 5.205 4.470 -0.010 0.000 0.286 104 S C -1.387 173.456 174.600 0.405 0.000 1.098 104 S CA -0.757 57.687 58.200 0.407 0.000 0.930 104 S CB 1.929 65.417 63.200 0.479 0.000 1.070 104 S HN 0.718 nan 8.310 nan 0.000 0.480 105 L N 2.588 123.964 121.223 0.256 0.000 2.294 105 L HA 0.519 4.853 4.340 -0.010 0.000 0.283 105 L C -1.114 175.839 176.870 0.139 0.000 1.015 105 L CA -0.719 54.223 54.840 0.169 0.000 0.831 105 L CB 1.420 43.528 42.059 0.082 0.000 1.217 105 L HN 0.378 nan 8.230 nan 0.000 0.420 106 V N 5.743 125.735 119.914 0.130 0.000 2.333 106 V HA 0.404 4.518 4.120 -0.010 0.000 0.274 106 V C 0.198 176.355 176.094 0.105 0.000 1.028 106 V CA -0.205 62.166 62.300 0.119 0.000 0.851 106 V CB 1.272 33.167 31.823 0.119 0.000 1.000 106 V HN 0.498 nan 8.190 nan 0.000 0.456 107 I N 7.783 128.422 120.570 0.116 0.000 2.474 107 I HA 0.483 4.647 4.170 -0.010 0.000 0.294 107 I C -2.365 173.848 176.117 0.161 0.000 1.005 107 I CA -2.169 59.227 61.300 0.161 0.000 1.113 107 I CB 2.848 40.945 38.000 0.162 0.000 1.289 107 I HN 0.399 nan 8.210 nan 0.000 0.436 108 P HA 0.114 nan 4.420 nan 0.000 0.288 108 P C -1.002 176.396 177.300 0.164 0.000 1.267 108 P CA -0.364 62.805 63.100 0.115 0.000 0.815 108 P CB 1.323 33.046 31.700 0.039 0.000 0.989 109 D N 2.651 123.115 120.400 0.107 0.000 2.608 109 D HA 0.119 4.753 4.640 -0.010 0.000 0.224 109 D C 0.909 177.247 176.300 0.065 0.000 1.123 109 D CA 0.139 54.214 54.000 0.125 0.000 1.030 109 D CB -0.282 40.565 40.800 0.078 0.000 1.093 109 D HN 0.127 nan 8.370 nan 0.000 0.497 110 V N -0.773 119.147 119.914 0.009 0.000 3.337 110 V HA 0.379 4.493 4.120 -0.010 0.000 0.307 110 V C 0.324 176.276 176.094 -0.238 0.000 1.505 110 V CA -0.466 61.739 62.300 -0.158 0.000 1.072 110 V CB -0.949 30.709 31.823 -0.275 0.000 0.929 110 V HN -0.090 nan 8.190 nan 0.000 0.455 116 S N 0.771 116.477 115.700 0.010 0.000 2.608 116 S HA 0.272 4.736 4.470 -0.010 0.000 0.261 116 S C 1.289 175.871 174.600 -0.029 0.000 1.314 116 S CA -0.273 57.932 58.200 0.008 0.000 0.992 116 S CB 1.177 64.396 63.200 0.033 0.000 0.935 116 S HN 0.166 nan 8.310 nan 0.000 0.564 117 I N 1.678 122.237 120.570 -0.017 0.000 2.226 117 I HA -0.119 4.045 4.170 -0.010 0.000 0.245 117 I C 2.790 178.855 176.117 -0.086 0.000 1.100 117 I CA 1.506 62.760 61.300 -0.077 0.000 1.374 117 I CB -1.190 36.825 38.000 0.024 0.000 1.057 117 I HN 0.753 nan 8.210 nan 0.000 0.413 118 S N 0.223 115.961 115.700 0.063 0.000 2.348 118 S HA -0.201 4.263 4.470 -0.010 0.000 0.221 118 S C 1.731 176.281 174.600 -0.084 0.000 1.033 118 S CA 1.482 59.738 58.200 0.093 0.000 1.010 118 S CB -0.428 62.901 63.200 0.215 0.000 0.891 118 S HN 0.458 nan 8.310 nan 0.000 0.442 119 D N 1.192 121.566 120.400 -0.043 0.000 2.133 119 D HA -0.112 4.522 4.640 -0.010 0.000 0.192 119 D C 2.126 178.351 176.300 -0.125 0.000 1.001 119 D CA 1.421 55.386 54.000 -0.059 0.000 0.844 119 D CB -0.873 39.911 40.800 -0.027 0.000 0.944 119 D HN 0.478 nan 8.370 nan 0.000 0.447 120 G N -0.074 108.617 108.800 -0.182 0.000 2.459 120 G HA2 -0.297 3.657 3.960 -0.010 0.000 0.217 120 G HA3 -0.297 3.657 3.960 -0.010 0.000 0.217 120 G C 1.449 176.173 174.900 -0.293 0.000 1.183 120 G CA 0.712 45.667 45.100 -0.242 0.000 0.776 120 G HN 0.241 nan 8.290 nan 0.000 0.552 121 Y N 0.669 120.741 120.300 -0.381 0.000 2.181 121 Y HA 0.009 4.553 4.550 -0.010 0.000 0.288 121 Y C 2.827 178.394 175.900 -0.555 0.000 1.146 121 Y CA 0.751 58.484 58.100 -0.611 0.000 1.164 121 Y CB -0.607 37.044 38.460 -1.347 0.000 0.982 121 Y HN 0.071 nan 8.280 nan 0.000 0.515 122 L N -0.877 120.132 121.223 -0.355 0.000 2.191 122 L HA -0.168 4.166 4.340 -0.010 0.000 0.212 122 L C 0.930 177.765 176.870 -0.058 0.000 1.103 122 L CA 0.223 54.946 54.840 -0.195 0.000 0.769 122 L CB -0.412 41.589 42.059 -0.096 0.000 0.908 122 L HN 0.094 nan 8.230 nan 0.000 0.438 126 D N 0.396 120.873 120.400 0.128 0.000 2.117 126 D HA -0.157 4.477 4.640 -0.010 0.000 0.197 126 D C 1.851 178.280 176.300 0.215 0.000 0.987 126 D CA 1.812 55.931 54.000 0.198 0.000 0.829 126 D CB -0.031 40.917 40.800 0.247 0.000 0.961 126 D HN 0.324 nan 8.370 nan 0.000 0.460 127 F N 1.138 120.992 119.950 -0.160 0.000 2.069 127 F HA -0.155 4.365 4.527 -0.012 0.000 0.298 127 F C 2.031 177.735 175.800 -0.159 0.000 1.113 127 F CA 0.953 58.653 58.000 -0.500 0.000 1.214 127 F CB -0.629 37.821 39.000 -0.916 0.000 0.978 127 F HN -0.022 nan 8.300 nan 0.000 0.474 128 I N 0.505 121.053 120.570 -0.036 0.000 2.163 128 I HA -0.296 3.868 4.170 -0.010 0.000 0.243 128 I C 2.547 178.781 176.117 0.195 0.000 1.085 128 I CA 1.422 62.744 61.300 0.036 0.000 1.347 128 I CB -1.438 36.647 38.000 0.141 0.000 1.044 128 I HN 0.179 nan 8.210 nan 0.000 0.408 129 R N 0.358 120.976 120.500 0.196 0.000 2.091 129 R HA -0.179 4.155 4.340 -0.010 0.000 0.238 129 R C 2.551 178.979 176.300 0.213 0.000 1.136 129 R CA 1.853 58.088 56.100 0.226 0.000 0.959 129 R CB -0.512 29.910 30.300 0.203 0.000 0.856 129 R HN 0.337 nan 8.270 nan 0.000 0.437 130 S N 0.776 116.591 115.700 0.191 0.000 2.368 130 S HA -0.120 4.344 4.470 -0.010 0.000 0.225 130 S C 1.970 176.626 174.600 0.092 0.000 1.030 130 S CA 1.065 59.385 58.200 0.200 0.000 0.999 130 S CB -0.163 63.245 63.200 0.346 0.000 0.844 130 S HN 0.241 nan 8.310 nan 0.000 0.459 131 I N -0.168 120.366 120.570 -0.060 0.000 2.264 131 I HA -0.138 4.026 4.170 -0.010 0.000 0.248 131 I C 0.818 176.691 176.117 -0.407 0.000 1.111 131 I CA 1.296 62.397 61.300 -0.332 0.000 1.382 131 I CB -0.240 37.369 38.000 -0.651 0.000 1.060 131 I HN 0.297 nan 8.210 nan 0.000 0.418 132 F N 0.125 120.108 119.950 0.055 0.000 2.750 132 F HA 0.104 4.626 4.527 -0.009 0.000 0.297 132 F C 2.149 178.076 175.800 0.212 0.000 1.138 132 F CA -0.139 57.969 58.000 0.180 0.000 1.346 132 F CB -0.335 38.704 39.000 0.064 0.000 0.965 132 F HN -0.021 nan 8.300 nan 0.000 0.514 133 S N -1.304 114.528 115.700 0.220 0.000 2.465 133 S HA -0.201 4.263 4.470 -0.010 0.000 0.241 133 S C 1.461 176.134 174.600 0.123 0.000 1.000 133 S CA 1.384 59.687 58.200 0.172 0.000 0.964 133 S CB -0.233 63.044 63.200 0.127 0.000 0.763 133 S HN 0.328 nan 8.310 nan 0.000 0.512 134 D N 0.578 121.013 120.400 0.059 0.000 2.312 134 D HA 0.150 4.784 4.640 -0.010 0.000 0.211 134 D C -0.258 175.909 176.300 -0.222 0.000 0.964 134 D CA 0.476 54.402 54.000 -0.123 0.000 0.877 134 D CB -0.109 40.524 40.800 -0.278 0.000 0.924 134 D HN 0.430 nan 8.370 nan 0.000 0.515 135 F N 0.355 120.342 119.950 0.061 0.000 2.399 135 F HA 0.125 4.645 4.527 -0.011 0.000 0.334 135 F C 1.390 177.194 175.800 0.007 0.000 1.097 135 F CA -1.187 56.811 58.000 -0.003 0.000 1.076 135 F CB 0.692 39.647 39.000 -0.075 0.000 1.162 135 F HN -0.144 nan 8.300 nan 0.000 0.495 136 Y N -0.826 119.586 120.300 0.187 0.000 2.395 136 Y HA 0.094 4.638 4.550 -0.010 0.000 0.293 136 Y C 0.618 176.584 175.900 0.109 0.000 1.123 136 Y CA -0.277 57.893 58.100 0.117 0.000 1.227 136 Y CB -1.086 37.420 38.460 0.076 0.000 1.012 136 Y HN 0.426 nan 8.280 nan 0.000 0.552 137 Q N 3.934 123.487 119.800 -0.413 0.000 2.275 137 Q HA 0.130 4.464 4.340 -0.010 0.000 0.293 137 Q C -2.396 173.589 176.000 -0.025 0.000 1.129 137 Q CA -1.062 54.592 55.803 -0.249 0.000 0.971 137 Q CB -0.069 28.415 28.738 -0.423 0.000 1.098 137 Q HN 0.311 nan 8.270 nan 0.000 0.386 138 P HA 0.070 nan 4.420 nan 0.000 0.271 138 P C -0.680 176.664 177.300 0.074 0.000 1.216 138 P CA -0.017 63.139 63.100 0.094 0.000 0.776 138 P CB 0.682 32.449 31.700 0.112 0.000 0.881 139 I N 2.535 123.167 120.570 0.103 0.000 2.339 139 I HA 0.237 4.401 4.170 -0.010 0.000 0.290 139 I C 0.687 176.878 176.117 0.124 0.000 0.994 139 I CA -0.379 60.999 61.300 0.129 0.000 1.191 139 I CB 0.989 39.095 38.000 0.178 0.000 1.343 139 I HN 0.281 nan 8.210 nan 0.000 0.458 140 E N 4.663 124.909 120.200 0.077 0.000 2.222 140 E HA 0.489 4.833 4.350 -0.010 0.000 0.267 140 E C -1.204 175.343 176.600 -0.088 0.000 0.963 140 E CA -0.869 55.545 56.400 0.024 0.000 0.837 140 E CB 1.756 31.541 29.700 0.141 0.000 1.183 140 E HN 0.594 nan 8.360 nan 0.000 0.403 141 H N -0.180 118.875 119.070 -0.024 0.000 2.689 141 H HA 0.656 5.206 4.556 -0.010 0.000 0.346 141 H C -1.061 174.237 175.328 -0.049 0.000 1.037 141 H CA -1.107 54.855 56.048 -0.142 0.000 1.234 141 H CB 0.450 30.246 29.762 0.056 0.000 1.572 141 H HN 0.501 nan 8.280 nan 0.000 0.524 142 F N -1.032 118.886 119.950 -0.053 0.000 2.765 142 F HA 0.308 4.829 4.527 -0.009 0.000 0.313 142 F C -1.049 174.672 175.800 -0.132 0.000 1.136 142 F CA -1.245 56.676 58.000 -0.132 0.000 0.952 142 F CB 1.121 40.040 39.000 -0.135 0.000 1.268 142 F HN 0.693 nan 8.300 nan 0.000 0.441 143 E N 1.346 121.599 120.200 0.089 0.000 2.376 143 E HA 0.421 4.765 4.350 -0.010 0.000 0.266 143 E C -1.158 175.500 176.600 0.096 0.000 1.009 143 E CA -0.322 56.082 56.400 0.007 0.000 0.902 143 E CB 1.159 30.845 29.700 -0.024 0.000 0.972 143 E HN 0.586 nan 8.360 nan 0.000 0.439 144 V N 6.104 126.005 119.914 -0.021 0.000 2.259 144 V HA 0.039 4.153 4.120 -0.010 0.000 0.267 144 V C 0.842 176.926 176.094 -0.017 0.000 1.051 144 V CA -0.160 62.141 62.300 0.002 0.000 0.830 144 V CB 0.735 32.507 31.823 -0.086 0.000 1.080 144 V HN 0.818 nan 8.190 nan 0.000 0.467 145 E N 1.983 122.187 120.200 0.007 0.000 2.171 145 E HA -0.198 4.146 4.350 -0.010 0.000 0.197 145 E C 1.628 178.226 176.600 -0.004 0.000 0.997 145 E CA 1.774 58.171 56.400 -0.005 0.000 0.810 145 E CB 0.111 29.809 29.700 -0.003 0.000 0.738 145 E HN 0.864 nan 8.360 nan 0.000 0.467 146 T N -1.399 113.153 114.554 -0.004 0.000 3.244 146 T HA 0.148 4.492 4.350 -0.010 0.000 0.254 146 T C 0.367 175.060 174.700 -0.012 0.000 1.024 146 T CA -0.291 61.810 62.100 0.003 0.000 0.920 146 T CB 0.113 68.984 68.868 0.006 0.000 1.042 146 T HN 0.020 nan 8.240 nan 0.000 0.572 147 S N 1.052 116.726 115.700 -0.043 0.000 2.681 147 S HA 0.667 5.131 4.470 -0.010 0.000 0.299 147 S C -0.223 174.358 174.600 -0.033 0.000 1.113 147 S CA -1.127 56.997 58.200 -0.127 0.000 1.013 147 S CB 0.495 63.568 63.200 -0.212 0.000 1.076 147 S HN 0.453 nan 8.310 nan 0.000 0.534 148 Y N -1.817 118.495 120.300 0.021 0.000 2.326 148 Y HA 0.501 5.044 4.550 -0.011 0.000 0.333 148 Y C 1.010 176.917 175.900 0.011 0.000 1.240 148 Y CA -1.657 56.480 58.100 0.062 0.000 1.365 148 Y CB -0.752 37.737 38.460 0.048 0.000 1.289 148 Y HN 1.080 nan 8.280 nan 0.000 0.548 149 C N 3.432 122.902 119.300 0.283 0.000 3.899 149 C HA -0.119 4.335 4.460 -0.010 0.000 0.297 149 C C -2.042 172.980 174.990 0.053 0.000 1.371 149 C CA -0.772 58.335 59.018 0.148 0.000 2.088 149 C CB -2.543 25.265 27.740 0.114 0.000 1.346 149 C HN 0.854 nan 8.230 nan 0.000 0.658 150 P HA 0.450 nan 4.420 nan 0.000 0.269 150 P C 0.265 177.546 177.300 -0.031 0.000 1.209 150 P CA 1.229 64.314 63.100 -0.025 0.000 0.776 150 P CB 0.879 32.568 31.700 -0.018 0.000 0.876 151 G N 1.164 109.923 108.800 -0.068 0.000 2.696 151 G HA2 0.244 4.198 3.960 -0.010 0.000 0.295 151 G HA3 0.244 4.198 3.960 -0.010 0.000 0.295 151 G C 0.399 175.212 174.900 -0.144 0.000 1.398 151 G CA -0.627 44.422 45.100 -0.085 0.000 0.920 151 G HN 0.447 nan 8.290 nan 0.000 0.492 152 K N -0.084 120.200 120.400 -0.194 0.000 2.160 152 K HA -0.038 4.276 4.320 -0.010 0.000 0.206 152 K C 0.559 176.825 176.600 -0.558 0.000 1.047 152 K CA 1.427 57.498 56.287 -0.360 0.000 0.930 152 K CB -0.184 32.047 32.500 -0.449 0.000 0.720 152 K HN 0.365 nan 8.250 nan 0.000 0.450 153 F N 1.707 121.503 119.950 -0.258 0.000 2.730 153 F HA 0.176 4.697 4.527 -0.010 0.000 0.295 153 F C -0.222 175.433 175.800 -0.242 0.000 1.143 153 F CA -0.819 57.032 58.000 -0.250 0.000 1.367 153 F CB 0.212 38.956 39.000 -0.427 0.000 0.970 153 F HN -0.169 nan 8.300 nan 0.000 0.514 154 D N 1.799 122.099 120.400 -0.167 0.000 2.488 154 D HA 0.056 4.690 4.640 -0.010 0.000 0.238 154 D C 0.302 176.386 176.300 -0.361 0.000 1.138 154 D CA 0.668 54.511 54.000 -0.261 0.000 0.873 154 D CB 1.048 41.674 40.800 -0.291 0.000 1.183 154 D HN 0.142 nan 8.370 nan 0.000 0.458 155 L N 1.672 122.613 121.223 -0.470 0.000 2.325 155 L HA 0.415 4.749 4.340 -0.010 0.000 0.279 155 L C 0.698 177.140 176.870 -0.714 0.000 1.054 155 L CA -0.394 54.096 54.840 -0.584 0.000 0.804 155 L CB 1.268 42.862 42.059 -0.775 0.000 1.200 155 L HN 0.443 nan 8.230 nan 0.000 0.436 156 S N 2.492 117.959 115.700 -0.388 0.000 2.625 156 S HA 0.779 5.243 4.470 -0.010 0.000 0.271 156 S C -1.009 173.660 174.600 0.115 0.000 1.161 156 S CA -0.831 57.294 58.200 -0.125 0.000 0.820 156 S CB 2.092 65.106 63.200 -0.310 0.000 1.137 156 S HN 0.445 nan 8.310 nan 0.000 0.470 157 I N 1.447 122.089 120.570 0.119 0.000 2.571 157 I HA 0.423 4.587 4.170 -0.010 0.000 0.289 157 I C -0.805 175.332 176.117 0.034 0.000 1.115 157 I CA -0.635 60.693 61.300 0.047 0.000 1.045 157 I CB 1.921 39.875 38.000 -0.077 0.000 1.238 157 I HN 0.819 nan 8.210 nan 0.000 0.424 158 N N 4.852 123.585 118.700 0.055 0.000 2.725 158 N HA -0.200 4.534 4.740 -0.010 0.000 0.251 158 N C 0.908 176.459 175.510 0.070 0.000 1.031 158 N CA 1.385 54.470 53.050 0.058 0.000 0.720 158 N CB -0.840 37.665 38.487 0.029 0.000 0.930 158 N HN 1.203 nan 8.380 nan 0.000 0.543 159 G N -1.368 107.507 108.800 0.125 0.000 2.184 159 G HA2 -0.363 3.591 3.960 -0.010 0.000 0.264 159 G HA3 -0.363 3.591 3.960 -0.010 0.000 0.264 159 G C 0.024 174.972 174.900 0.079 0.000 0.975 159 G CA 0.960 46.150 45.100 0.150 0.000 0.642 159 G HN 0.519 nan 8.290 nan 0.000 0.536 160 K N 0.467 120.888 120.400 0.035 0.000 2.206 160 K HA 0.404 4.718 4.320 -0.010 0.000 0.264 160 K C 0.028 176.615 176.600 -0.021 0.000 0.967 160 K CA -0.737 55.549 56.287 -0.001 0.000 0.844 160 K CB 1.765 34.264 32.500 -0.003 0.000 1.099 160 K HN 0.163 nan 8.250 nan 0.000 0.441 161 K N 3.481 123.825 120.400 -0.094 0.000 2.297 161 K HA 0.097 4.411 4.320 -0.010 0.000 0.286 161 K C -0.009 176.516 176.600 -0.124 0.000 1.053 161 K CA -0.147 56.025 56.287 -0.192 0.000 0.940 161 K CB 0.316 32.662 32.500 -0.257 0.000 1.019 161 K HN 0.593 nan 8.250 nan 0.000 0.475 162 F N 1.860 121.693 119.950 -0.196 0.000 2.746 162 F HA 0.517 5.038 4.527 -0.011 0.000 0.320 162 F C -0.303 175.406 175.800 -0.152 0.000 1.097 162 F CA -0.672 57.219 58.000 -0.181 0.000 1.195 162 F CB 0.681 39.552 39.000 -0.215 0.000 1.056 162 F HN 0.342 nan 8.300 nan 0.000 0.562 163 A N 0.432 122.836 122.820 -0.694 0.000 2.574 163 A HA 0.774 5.088 4.320 -0.010 0.000 0.297 163 A C -0.680 176.710 177.584 -0.322 0.000 1.062 163 A CA -0.335 51.425 52.037 -0.463 0.000 0.686 163 A CB 0.845 19.477 19.000 -0.614 0.000 1.285 163 A HN 0.562 nan 8.150 nan 0.000 0.403 164 G N 0.173 108.908 108.800 -0.108 0.000 2.524 164 G HA2 0.636 4.590 3.960 -0.010 0.000 0.310 164 G HA3 0.636 4.590 3.960 -0.010 0.000 0.310 164 G C -1.488 173.479 174.900 0.112 0.000 1.279 164 G CA -0.452 44.635 45.100 -0.022 0.000 0.974 164 G HN 0.542 nan 8.290 nan 0.000 0.484 165 L N 0.528 121.799 121.223 0.080 0.000 2.303 165 L HA 0.943 5.277 4.340 -0.010 0.000 0.266 165 L C 0.442 177.482 176.870 0.283 0.000 1.011 165 L CA -0.876 54.049 54.840 0.142 0.000 0.818 165 L CB 1.935 44.044 42.059 0.084 0.000 1.326 165 L HN 0.845 nan 8.230 nan 0.000 0.435 166 A N 1.098 124.143 122.820 0.375 0.000 2.606 166 A HA 0.828 5.142 4.320 -0.010 0.000 0.293 166 A C -1.542 176.235 177.584 0.322 0.000 1.082 166 A CA -0.448 51.838 52.037 0.415 0.000 0.685 166 A CB 1.990 21.240 19.000 0.417 0.000 1.284 166 A HN 0.590 nan 8.150 nan 0.000 0.408 167 Q N 0.389 120.330 119.800 0.235 0.000 2.340 167 Q HA 0.636 4.970 4.340 -0.010 0.000 0.276 167 Q C -1.340 174.693 176.000 0.056 0.000 1.048 167 Q CA -0.612 55.199 55.803 0.012 0.000 0.832 167 Q CB 2.193 30.714 28.738 -0.361 0.000 1.373 167 Q HN 0.807 nan 8.270 nan 0.000 0.409 168 R N 2.317 122.840 120.500 0.038 0.000 2.673 168 R HA 0.579 4.913 4.340 -0.010 0.000 0.281 168 R C -1.676 174.637 176.300 0.023 0.000 0.991 168 R CA -0.523 55.608 56.100 0.050 0.000 0.896 168 R CB 2.075 32.426 30.300 0.085 0.000 1.201 168 R HN 0.743 nan 8.270 nan 0.000 0.457 169 R N 4.122 124.631 120.500 0.016 0.000 2.795 169 R HA 0.589 4.922 4.340 -0.010 0.000 0.275 169 R C -1.387 174.923 176.300 0.017 0.000 0.981 169 R CA -0.602 55.505 56.100 0.013 0.000 0.917 169 R CB 1.627 31.926 30.300 -0.001 0.000 1.202 169 R HN 0.588 nan 8.270 nan 0.000 0.469 170 I N 4.060 124.645 120.570 0.025 0.000 2.571 170 I HA 0.187 4.351 4.170 -0.010 0.000 0.286 170 I C -0.250 175.885 176.117 0.031 0.000 1.134 170 I CA -0.552 60.764 61.300 0.028 0.000 1.052 170 I CB 1.999 40.022 38.000 0.039 0.000 1.237 170 I HN 0.891 nan 8.210 nan 0.000 0.435 171 K N 3.106 123.520 120.400 0.024 0.000 1.779 171 K HA -0.310 4.004 4.320 -0.010 0.000 0.128 171 K C 0.274 176.890 176.600 0.026 0.000 1.288 171 K CA 2.176 58.477 56.287 0.023 0.000 0.398 171 K CB -0.524 31.992 32.500 0.027 0.000 0.609 171 K HN 0.740 nan 8.250 nan 0.000 0.874 172 N N 0.875 119.593 118.700 0.029 0.000 2.389 172 N HA 0.221 4.955 4.740 -0.010 0.000 0.237 172 N C -0.356 175.181 175.510 0.044 0.000 1.148 172 N CA 0.038 53.108 53.050 0.033 0.000 0.854 172 N CB 0.794 39.296 38.487 0.025 0.000 1.115 172 N HN 0.417 nan 8.380 nan 0.000 0.492 173 G N 0.482 109.310 108.800 0.046 0.000 2.591 173 G HA2 0.697 4.651 3.960 -0.010 0.000 0.306 173 G HA3 0.697 4.651 3.960 -0.010 0.000 0.306 173 G C -0.979 173.952 174.900 0.051 0.000 1.334 173 G CA -0.402 44.733 45.100 0.058 0.000 0.981 173 G HN 0.075 nan 8.290 nan 0.000 0.491 174 I N 0.925 121.530 120.570 0.057 0.000 2.545 174 I HA 0.575 4.739 4.170 -0.010 0.000 0.292 174 I C -0.010 176.137 176.117 0.050 0.000 1.040 174 I CA -1.059 60.261 61.300 0.033 0.000 1.068 174 I CB 2.494 40.497 38.000 0.005 0.000 1.251 174 I HN 0.579 nan 8.210 nan 0.000 0.424 175 A N 6.534 129.381 122.820 0.044 0.000 2.293 175 A HA 0.700 5.014 4.320 -0.010 0.000 0.312 175 A C -0.820 176.791 177.584 0.046 0.000 1.309 175 A CA -0.457 51.629 52.037 0.081 0.000 0.839 175 A CB 0.736 19.806 19.000 0.116 0.000 1.155 175 A HN 0.410 nan 8.150 nan 0.000 0.501 176 V N 2.656 122.588 119.914 0.030 0.000 2.350 176 V HA 0.481 4.595 4.120 -0.010 0.000 0.276 176 V C 0.362 176.463 176.094 0.012 0.000 1.028 176 V CA -0.182 62.108 62.300 -0.017 0.000 0.860 176 V CB 1.149 32.926 31.823 -0.076 0.000 0.990 176 V HN 0.849 nan 8.190 nan 0.000 0.453 177 S N 4.850 120.559 115.700 0.015 0.000 2.621 177 S HA 0.813 5.277 4.470 -0.010 0.000 0.302 177 S C -0.557 173.864 174.600 -0.299 0.000 1.093 177 S CA -0.541 57.597 58.200 -0.104 0.000 1.017 177 S CB 2.041 65.271 63.200 0.050 0.000 1.077 177 S HN 0.685 nan 8.310 nan 0.000 0.517 178 I N 1.437 121.600 120.570 -0.679 0.000 2.752 178 I HA 0.470 4.634 4.170 -0.010 0.000 0.295 178 I C -2.113 173.492 176.117 -0.852 0.000 1.219 178 I CA -0.873 60.036 61.300 -0.651 0.000 1.030 178 I CB 1.496 39.089 38.000 -0.678 0.000 1.259 178 I HN 0.634 nan 8.210 nan 0.000 0.423 179 Y N 6.926 127.065 120.300 -0.269 0.000 2.345 179 Y HA 0.595 5.139 4.550 -0.010 0.000 0.331 179 Y C -0.903 174.902 175.900 -0.159 0.000 0.959 179 Y CA -0.902 57.067 58.100 -0.218 0.000 1.204 179 Y CB 1.256 39.660 38.460 -0.093 0.000 1.135 179 Y HN 0.253 nan 8.280 nan 0.000 0.477 180 L N 2.723 123.931 121.223 -0.025 0.000 2.296 180 L HA 0.493 4.827 4.340 -0.010 0.000 0.286 180 L C 0.072 176.987 176.870 0.073 0.000 1.023 180 L CA -0.336 54.531 54.840 0.045 0.000 0.812 180 L CB 1.752 43.863 42.059 0.087 0.000 1.223 180 L HN 0.506 nan 8.230 nan 0.000 0.421 181 S N 2.029 117.789 115.700 0.100 0.000 2.416 181 S HA 0.188 4.652 4.470 -0.010 0.000 0.302 181 S C 1.119 175.741 174.600 0.038 0.000 1.120 181 S CA -0.585 57.658 58.200 0.073 0.000 1.067 181 S CB 0.867 64.106 63.200 0.065 0.000 1.057 181 S HN 0.429 nan 8.310 nan 0.000 0.518 182 V N 1.910 121.836 119.914 0.020 0.000 2.436 182 V HA 0.070 4.184 4.120 -0.010 0.000 0.240 182 V C 1.018 177.097 176.094 -0.026 0.000 1.040 182 V CA 0.640 62.932 62.300 -0.013 0.000 1.052 182 V CB -0.477 31.354 31.823 0.013 0.000 0.707 182 V HN 1.017 nan 8.190 nan 0.000 0.469 183 C N -2.329 116.971 119.300 0.001 0.000 3.336 183 C HA 0.925 5.379 4.460 -0.010 0.000 0.339 183 C C 0.348 175.350 174.990 0.021 0.000 1.468 183 C CA -0.399 58.619 59.018 0.001 0.000 1.287 183 C CB 0.967 28.709 27.740 0.003 0.000 1.682 183 C HN 1.315 nan 8.230 nan 0.000 0.451 184 G N 0.613 109.426 108.800 0.021 0.000 2.500 184 G HA2 0.209 4.163 3.960 -0.010 0.000 0.209 184 G HA3 0.209 4.163 3.960 -0.010 0.000 0.209 184 G C -1.251 173.670 174.900 0.036 0.000 1.283 184 G CA 0.293 45.415 45.100 0.036 0.000 0.960 184 G HN 1.402 nan 8.290 nan 0.000 0.528 185 D N 0.075 120.507 120.400 0.052 0.000 2.524 185 D HA 0.486 5.120 4.640 -0.010 0.000 0.222 185 D C 1.456 177.786 176.300 0.050 0.000 1.142 185 D CA -0.262 53.766 54.000 0.046 0.000 0.973 185 D CB 1.044 41.876 40.800 0.052 0.000 1.025 185 D HN 0.488 nan 8.370 nan 0.000 0.519 186 Q N 2.963 122.787 119.800 0.039 0.000 2.124 186 Q HA -0.159 4.175 4.340 -0.010 0.000 0.202 186 Q C 1.681 177.704 176.000 0.039 0.000 0.977 186 Q CA 1.583 57.412 55.803 0.044 0.000 0.850 186 Q CB 0.010 28.760 28.738 0.019 0.000 0.901 186 Q HN 0.457 nan 8.270 nan 0.000 0.429 187 K N -1.197 119.217 120.400 0.023 0.000 2.097 187 K HA -0.106 4.208 4.320 -0.010 0.000 0.206 187 K C 1.830 178.444 176.600 0.024 0.000 1.049 187 K CA 1.352 57.650 56.287 0.019 0.000 0.933 187 K CB -0.515 31.992 32.500 0.012 0.000 0.717 187 K HN 0.358 nan 8.250 nan 0.000 0.442 188 G N 0.951 109.764 108.800 0.021 0.000 2.402 188 G HA2 -0.216 3.738 3.960 -0.010 0.000 0.216 188 G HA3 -0.216 3.738 3.960 -0.010 0.000 0.216 188 G C 1.398 176.281 174.900 -0.028 0.000 1.162 188 G CA 0.381 45.483 45.100 0.005 0.000 0.777 188 G HN 0.270 nan 8.290 nan 0.000 0.539 189 R N 0.589 121.083 120.500 -0.010 0.000 2.083 189 R HA -0.066 4.268 4.340 -0.010 0.000 0.237 189 R C 2.970 179.289 176.300 0.032 0.000 1.137 189 R CA 1.601 57.667 56.100 -0.056 0.000 0.951 189 R CB -0.524 29.816 30.300 0.067 0.000 0.851 189 R HN 0.304 nan 8.270 nan 0.000 0.434 190 S N 0.963 116.761 115.700 0.165 0.000 2.356 190 S HA -0.139 4.325 4.470 -0.010 0.000 0.223 190 S C 1.026 175.686 174.600 0.100 0.000 1.032 190 S CA 1.036 59.364 58.200 0.215 0.000 1.005 190 S CB -0.118 63.144 63.200 0.104 0.000 0.867 190 S HN 0.349 nan 8.310 nan 0.000 0.449 194 S N 1.496 117.233 115.700 0.061 0.000 2.356 194 S HA -0.187 4.277 4.470 -0.010 0.000 0.223 194 S C 1.487 176.132 174.600 0.074 0.000 1.032 194 S CA 2.498 60.770 58.200 0.121 0.000 1.005 194 S CB -0.063 63.192 63.200 0.093 0.000 0.867 194 S HN 0.367 nan 8.310 nan 0.000 0.449 195 D N 0.208 120.624 120.400 0.026 0.000 2.117 195 D HA -0.060 4.574 4.640 -0.010 0.000 0.197 195 D C 1.526 177.824 176.300 -0.004 0.000 0.987 195 D CA 0.942 54.947 54.000 0.007 0.000 0.829 195 D CB -0.536 40.260 40.800 -0.006 0.000 0.961 195 D HN 0.479 nan 8.370 nan 0.000 0.460 196 F N 0.436 120.260 119.950 -0.209 0.000 2.065 196 F HA -0.284 4.238 4.527 -0.009 0.000 0.298 196 F C 2.107 177.747 175.800 -0.267 0.000 1.112 196 F CA 1.647 59.466 58.000 -0.302 0.000 1.212 196 F CB -0.733 37.964 39.000 -0.505 0.000 0.975 196 F HN 0.066 nan 8.300 nan 0.000 0.476 197 Y N -0.193 120.061 120.300 -0.077 0.000 2.242 197 Y HA -0.237 4.307 4.550 -0.010 0.000 0.291 197 Y C 2.443 178.225 175.900 -0.196 0.000 1.137 197 Y CA 1.009 58.970 58.100 -0.232 0.000 1.181 197 Y CB -0.418 37.998 38.460 -0.073 0.000 0.989 197 Y HN 0.058 nan 8.280 nan 0.000 0.527 198 K N 1.127 121.546 120.400 0.032 0.000 2.002 198 K HA -0.174 4.140 4.320 -0.010 0.000 0.209 198 K C 1.509 178.074 176.600 -0.057 0.000 1.048 198 K CA 1.816 58.104 56.287 0.000 0.000 0.930 198 K CB -0.718 31.785 32.500 0.005 0.000 0.714 198 K HN 0.162 nan 8.250 nan 0.000 0.438 199 I N 0.912 121.420 120.570 -0.104 0.000 2.202 199 I HA -0.055 4.109 4.170 -0.010 0.000 0.242 199 I C 2.370 178.398 176.117 -0.149 0.000 1.091 199 I CA 1.791 63.013 61.300 -0.131 0.000 1.368 199 I CB -1.062 36.858 38.000 -0.133 0.000 1.058 199 I HN 0.406 nan 8.210 nan 0.000 0.410 200 G N 0.316 108.942 108.800 -0.290 0.000 2.469 200 G HA2 -0.226 3.728 3.960 -0.010 0.000 0.219 200 G HA3 -0.226 3.728 3.960 -0.010 0.000 0.219 200 G C 1.721 176.559 174.900 -0.104 0.000 1.150 200 G CA 0.921 45.833 45.100 -0.314 0.000 0.763 200 G HN 0.353 nan 8.290 nan 0.000 0.561 201 L N 0.223 121.400 121.223 -0.077 0.000 2.270 201 L HA 0.203 4.537 4.340 -0.010 0.000 0.210 201 L C 2.416 179.352 176.870 0.109 0.000 1.104 201 L CA 0.364 55.214 54.840 0.016 0.000 0.804 201 L CB -0.741 41.324 42.059 0.010 0.000 0.937 201 L HN 0.445 nan 8.230 nan 0.000 0.450 202 G N 0.814 109.645 108.800 0.051 0.000 2.684 202 G HA2 -0.399 3.555 3.960 -0.010 0.000 0.332 202 G HA3 -0.399 3.555 3.960 -0.010 0.000 0.332 202 G C 0.494 175.404 174.900 0.017 0.000 1.306 202 G CA 0.801 45.889 45.100 -0.018 0.000 1.002 202 G HN 0.340 nan 8.290 nan 0.000 0.545 203 D N -0.213 120.205 120.400 0.031 0.000 2.379 203 D HA 0.160 4.794 4.640 -0.010 0.000 0.208 203 D C 2.477 178.820 176.300 0.072 0.000 1.065 203 D CA 1.047 55.070 54.000 0.037 0.000 0.848 203 D CB 0.006 40.814 40.800 0.013 0.000 0.949 203 D HN 0.372 nan 8.370 nan 0.000 0.509 204 T N -0.047 114.588 114.554 0.134 0.000 2.812 204 T HA 0.172 4.516 4.350 -0.010 0.000 0.264 204 T C 1.239 175.970 174.700 0.051 0.000 1.042 204 T CA 0.981 63.136 62.100 0.092 0.000 1.140 204 T CB -0.090 68.816 68.868 0.064 0.000 0.870 204 T HN 0.397 nan 8.240 nan 0.000 0.445 205 G N 0.649 109.485 108.800 0.059 0.000 2.796 205 G HA2 0.028 3.982 3.960 -0.010 0.000 0.226 205 G HA3 0.028 3.982 3.960 -0.010 0.000 0.226 205 G C -0.242 174.693 174.900 0.058 0.000 1.381 205 G CA -0.226 44.906 45.100 0.054 0.000 0.867 205 G HN 0.969 nan 8.290 nan 0.000 0.552 206 S N -0.878 114.863 115.700 0.067 0.000 2.565 206 S HA 0.723 5.186 4.470 -0.010 0.000 0.274 206 S C -1.485 173.127 174.600 0.021 0.000 1.144 206 S CA 0.358 58.597 58.200 0.065 0.000 0.849 206 S CB 1.826 65.124 63.200 0.164 0.000 1.103 206 S HN 0.968 nan 8.310 nan 0.000 0.455 207 P HA 0.232 nan 4.420 nan 0.000 0.229 207 P C 0.207 177.450 177.300 -0.095 0.000 1.160 207 P CA 0.325 63.401 63.100 -0.040 0.000 0.777 207 P CB -0.097 31.583 31.700 -0.032 0.000 0.814 208 I N 1.122 121.601 120.570 -0.152 0.000 2.533 208 I HA 0.125 4.289 4.170 -0.010 0.000 0.284 208 I C 0.736 176.575 176.117 -0.462 0.000 1.109 208 I CA -0.673 60.413 61.300 -0.356 0.000 1.412 208 I CB 0.877 38.544 38.000 -0.556 0.000 1.396 208 I HN -0.089 nan 8.210 nan 0.000 0.543 209 A N 7.738 130.329 122.820 -0.382 0.000 2.539 209 A HA 0.356 4.670 4.320 -0.010 0.000 0.306 209 A C -0.800 176.561 177.584 -0.372 0.000 1.392 209 A CA -0.138 51.733 52.037 -0.278 0.000 1.060 209 A CB -0.517 18.386 19.000 -0.161 0.000 1.134 209 A HN 0.543 nan 8.150 nan 0.000 0.542 210 Y N 3.198 123.378 120.300 -0.201 0.000 2.320 210 Y HA 0.405 4.949 4.550 -0.010 0.000 0.324 210 Y C -1.413 174.289 175.900 -0.330 0.000 1.190 210 Y CA -2.187 55.675 58.100 -0.396 0.000 1.215 210 Y CB 0.527 38.594 38.460 -0.656 0.000 1.221 210 Y HN 0.538 nan 8.280 nan 0.000 0.486 211 P HA -0.042 nan 4.420 nan 0.000 0.267 211 P C -0.822 176.485 177.300 0.012 0.000 1.200 211 P CA 0.006 63.084 63.100 -0.036 0.000 0.772 211 P CB 0.740 32.473 31.700 0.054 0.000 0.855 212 N N 1.641 120.365 118.700 0.039 0.000 2.801 212 N HA 0.159 4.893 4.740 -0.010 0.000 0.235 212 N C -0.433 175.124 175.510 0.077 0.000 1.069 212 N CA -0.387 52.699 53.050 0.061 0.000 0.946 212 N CB 0.432 38.940 38.487 0.035 0.000 1.212 212 N HN 0.139 nan 8.380 nan 0.000 0.509 213 V N 1.480 121.472 119.914 0.130 0.000 2.617 213 V HA -0.081 4.033 4.120 -0.010 0.000 0.304 213 V C 0.665 176.801 176.094 0.071 0.000 1.040 213 V CA 0.230 62.603 62.300 0.121 0.000 1.149 213 V CB 0.483 32.421 31.823 0.193 0.000 0.914 213 V HN 0.460 nan 8.190 nan 0.000 0.487 214 D N 6.321 126.743 120.400 0.037 0.000 2.454 214 D HA 0.392 5.025 4.640 -0.010 0.000 0.247 214 D C -1.754 174.548 176.300 0.004 0.000 1.129 214 D CA -2.319 51.693 54.000 0.019 0.000 0.877 214 D CB 2.144 42.949 40.800 0.008 0.000 1.082 214 D HN 0.167 nan 8.370 nan 0.000 0.537 215 P HA -0.122 nan 4.420 nan 0.000 0.220 215 P C 0.629 177.923 177.300 -0.010 0.000 1.144 215 P CA 0.889 63.993 63.100 0.006 0.000 0.800 215 P CB 0.386 32.096 31.700 0.018 0.000 0.772 216 E N -1.421 118.774 120.200 -0.008 0.000 2.478 216 E HA 0.055 4.399 4.350 -0.010 0.000 0.194 216 E C 0.992 177.581 176.600 -0.019 0.000 1.045 216 E CA -0.070 56.324 56.400 -0.011 0.000 0.868 216 E CB -0.236 29.461 29.700 -0.004 0.000 0.885 216 E HN 0.294 nan 8.360 nan 0.000 0.505 220 N N -0.108 118.571 118.700 -0.036 0.000 2.525 220 N HA 0.348 5.082 4.740 -0.010 0.000 0.271 220 N C 1.040 176.457 175.510 -0.155 0.000 1.194 220 N CA -0.642 52.375 53.050 -0.055 0.000 0.964 220 N CB 0.840 39.297 38.487 -0.051 0.000 1.126 220 N HN 0.598 nan 8.380 nan 0.000 0.452 221 L N 2.297 123.370 121.223 -0.250 0.000 2.083 221 L HA -0.155 4.179 4.340 -0.010 0.000 0.209 221 L C 2.131 178.744 176.870 -0.429 0.000 1.083 221 L CA 1.602 56.118 54.840 -0.540 0.000 0.752 221 L CB -0.775 40.826 42.059 -0.764 0.000 0.899 221 L HN 0.751 nan 8.230 nan 0.000 0.433 222 S N -1.757 113.786 115.700 -0.260 0.000 2.400 222 S HA -0.191 4.273 4.470 -0.010 0.000 0.232 222 S C 1.668 176.165 174.600 -0.171 0.000 1.025 222 S CA 1.318 59.403 58.200 -0.192 0.000 0.993 222 S CB -0.638 62.504 63.200 -0.096 0.000 0.808 222 S HN 0.513 nan 8.310 nan 0.000 0.478 223 D N 1.794 122.101 120.400 -0.155 0.000 2.120 223 D HA 0.100 4.734 4.640 -0.010 0.000 0.202 223 D C 2.046 178.255 176.300 -0.153 0.000 0.972 223 D CA 0.864 54.792 54.000 -0.119 0.000 0.837 223 D CB -0.303 40.447 40.800 -0.084 0.000 0.989 223 D HN 0.369 nan 8.370 nan 0.000 0.469 224 L N 0.499 121.591 121.223 -0.218 0.000 2.191 224 L HA -0.089 4.245 4.340 -0.010 0.000 0.212 224 L C 2.139 178.831 176.870 -0.298 0.000 1.103 224 L CA 0.665 55.358 54.840 -0.245 0.000 0.769 224 L CB -0.142 41.726 42.059 -0.318 0.000 0.908 224 L HN -0.015 nan 8.230 nan 0.000 0.438 225 L N -1.083 119.913 121.223 -0.378 0.000 2.607 225 L HA 0.083 4.417 4.340 -0.010 0.000 0.228 225 L C 0.252 177.016 176.870 -0.176 0.000 1.123 225 L CA -0.228 54.370 54.840 -0.404 0.000 0.890 225 L CB -0.160 41.422 42.059 -0.796 0.000 1.103 225 L HN 0.157 nan 8.230 nan 0.000 0.468 226 D N 0.710 121.035 120.400 -0.126 0.000 2.697 226 D HA -0.262 4.372 4.640 -0.010 0.000 0.235 226 D C -0.742 175.562 176.300 0.007 0.000 1.167 226 D CA 0.450 54.426 54.000 -0.040 0.000 0.656 226 D CB -0.963 39.839 40.800 0.002 0.000 1.025 226 D HN 0.314 nan 8.370 nan 0.000 0.419 227 C N 1.696 120.986 119.300 -0.018 0.000 2.982 227 C HA 0.524 4.978 4.460 -0.010 0.000 0.372 227 C C -2.254 172.743 174.990 0.012 0.000 1.061 227 C CA -1.282 57.766 59.018 0.050 0.000 1.309 227 C CB 0.347 28.204 27.740 0.195 0.000 1.766 227 C HN 0.262 nan 8.230 nan 0.000 0.504 231 V N 0.755 120.689 119.914 0.033 0.000 2.332 231 V HA -0.106 4.008 4.120 -0.010 0.000 0.248 231 V C 2.778 178.888 176.094 0.027 0.000 1.055 231 V CA 2.694 65.008 62.300 0.025 0.000 1.038 231 V CB -0.950 30.886 31.823 0.020 0.000 0.651 231 V HN 1.021 nan 8.190 nan 0.000 0.450 232 E N 0.362 120.595 120.200 0.054 0.000 2.110 232 E HA -0.211 4.133 4.350 -0.010 0.000 0.193 232 E C 1.826 178.438 176.600 0.019 0.000 0.988 232 E CA 1.451 57.885 56.400 0.057 0.000 0.804 232 E CB -0.323 29.414 29.700 0.062 0.000 0.745 232 E HN 0.605 nan 8.360 nan 0.000 0.458 233 D N -0.623 119.787 120.400 0.017 0.000 2.117 233 D HA -0.123 4.510 4.640 -0.010 0.000 0.197 233 D C 1.994 178.284 176.300 -0.017 0.000 0.987 233 D CA 1.276 55.281 54.000 0.008 0.000 0.829 233 D CB -0.178 40.638 40.800 0.027 0.000 0.961 233 D HN 0.132 nan 8.370 nan 0.000 0.460 234 V N 1.478 121.385 119.914 -0.012 0.000 2.295 234 V HA -0.211 3.903 4.120 -0.010 0.000 0.246 234 V C 2.594 178.607 176.094 -0.135 0.000 1.049 234 V CA 1.032 63.297 62.300 -0.058 0.000 1.024 234 V CB -0.376 31.468 31.823 0.035 0.000 0.648 234 V HN 0.172 nan 8.190 nan 0.000 0.447 235 I N 0.242 120.752 120.570 -0.101 0.000 2.151 235 I HA -0.283 3.881 4.170 -0.010 0.000 0.243 235 I C 2.378 178.423 176.117 -0.120 0.000 1.080 235 I CA 1.838 63.058 61.300 -0.133 0.000 1.339 235 I CB -0.562 37.394 38.000 -0.073 0.000 1.039 235 I HN 0.341 nan 8.210 nan 0.000 0.409 236 D N 0.452 120.807 120.400 -0.075 0.000 2.092 236 D HA -0.148 4.486 4.640 -0.010 0.000 0.193 236 D C 1.547 177.794 176.300 -0.088 0.000 0.994 236 D CA 0.756 54.719 54.000 -0.062 0.000 0.828 236 D CB -0.310 40.469 40.800 -0.036 0.000 0.963 236 D HN 0.238 nan 8.370 nan 0.000 0.450 240 I N 1.208 121.772 120.570 -0.010 0.000 2.315 240 I HA -0.205 3.959 4.170 -0.010 0.000 0.248 240 I C 2.582 178.725 176.117 0.043 0.000 1.117 240 I CA 1.864 63.169 61.300 0.008 0.000 1.404 240 I CB -0.020 37.969 38.000 -0.017 0.000 1.071 240 I HN 0.392 nan 8.210 nan 0.000 0.419 241 S N 1.196 116.924 115.700 0.046 0.000 2.447 241 S HA -0.099 4.365 4.470 -0.010 0.000 0.233 241 S C 1.943 176.682 174.600 0.232 0.000 1.006 241 S CA 0.713 58.982 58.200 0.114 0.000 0.957 241 S CB -0.666 62.587 63.200 0.088 0.000 0.773 241 S HN 0.408 nan 8.310 nan 0.000 0.507 242 L N 2.117 123.485 121.223 0.242 0.000 2.017 242 L HA -0.157 4.177 4.340 -0.010 0.000 0.208 242 L C 2.889 179.918 176.870 0.266 0.000 1.073 242 L CA 1.957 56.980 54.840 0.304 0.000 0.745 242 L CB -0.692 41.486 42.059 0.198 0.000 0.894 242 L HN 0.521 nan 8.230 nan 0.000 0.432 243 K N 0.322 120.818 120.400 0.161 0.000 2.026 243 K HA -0.231 4.083 4.320 -0.010 0.000 0.208 243 K C 1.894 178.551 176.600 0.095 0.000 1.048 243 K CA 1.545 57.898 56.287 0.110 0.000 0.929 243 K CB -0.489 32.052 32.500 0.067 0.000 0.713 243 K HN 0.406 nan 8.250 nan 0.000 0.439 244 Q N 0.946 120.805 119.800 0.099 0.000 2.096 244 Q HA -0.100 4.234 4.340 -0.010 0.000 0.204 244 Q C 2.282 178.336 176.000 0.090 0.000 0.982 244 Q CA 1.648 57.499 55.803 0.081 0.000 0.850 244 Q CB -0.257 28.528 28.738 0.078 0.000 0.901 244 Q HN 0.177 nan 8.270 nan 0.000 0.422 245 V N -0.268 119.739 119.914 0.154 0.000 2.913 245 V HA -0.063 4.051 4.120 -0.010 0.000 0.260 245 V C 1.415 177.505 176.094 -0.008 0.000 1.098 245 V CA 1.529 63.912 62.300 0.139 0.000 1.121 245 V CB -0.208 31.803 31.823 0.313 0.000 0.714 245 V HN 0.707 nan 8.190 nan 0.000 0.487 246 G N -1.258 107.539 108.800 -0.005 0.000 2.159 246 G HA2 -0.194 3.760 3.960 -0.010 0.000 0.170 246 G HA3 -0.194 3.760 3.960 -0.010 0.000 0.170 246 G C -0.155 174.614 174.900 -0.219 0.000 1.007 246 G CA -0.538 44.483 45.100 -0.133 0.000 0.672 246 G HN 0.322 nan 8.290 nan 0.000 0.507 247 F N 1.434 121.327 119.950 -0.095 0.000 2.375 247 F HA 0.569 5.090 4.527 -0.010 0.000 0.333 247 F C 0.627 176.396 175.800 -0.051 0.000 1.104 247 F CA -0.704 57.231 58.000 -0.108 0.000 1.149 247 F CB 1.041 39.966 39.000 -0.125 0.000 1.190 247 F HN -0.096 nan 8.300 nan 0.000 0.533 248 N N 1.900 120.691 118.700 0.152 0.000 2.400 248 N HA 0.262 4.996 4.740 -0.010 0.000 0.288 248 N C -1.266 174.305 175.510 0.102 0.000 1.024 248 N CA -0.603 52.500 53.050 0.087 0.000 0.894 248 N CB 1.652 40.160 38.487 0.034 0.000 1.173 248 N HN 0.583 nan 8.380 nan 0.000 0.487 249 D N -0.603 119.840 120.400 0.070 0.000 2.450 249 D HA 0.733 5.367 4.640 -0.010 0.000 0.238 249 D C -0.295 176.022 176.300 0.028 0.000 1.020 249 D CA -0.785 53.244 54.000 0.049 0.000 1.010 249 D CB 1.750 42.576 40.800 0.044 0.000 1.342 249 D HN 0.529 nan 8.370 nan 0.000 0.530 250 R N -0.741 119.769 120.500 0.017 0.000 2.709 250 R HA 0.460 4.794 4.340 -0.010 0.000 0.270 250 R C -1.701 174.603 176.300 0.007 0.000 1.038 250 R CA -1.206 54.900 56.100 0.010 0.000 0.872 250 R CB 0.366 30.669 30.300 0.006 0.000 1.259 250 R HN 0.474 nan 8.270 nan 0.000 0.473 251 L N 2.202 123.431 121.223 0.009 0.000 2.410 251 L HA 0.304 4.638 4.340 -0.010 0.000 0.273 251 L C 0.004 176.880 176.870 0.010 0.000 1.144 251 L CA -0.133 54.718 54.840 0.018 0.000 0.863 251 L CB 0.664 42.736 42.059 0.022 0.000 1.140 251 L HN 0.679 nan 8.230 nan 0.000 0.463 255 R N 3.481 124.002 120.500 0.034 0.000 2.679 255 R HA 0.254 4.588 4.340 -0.010 0.000 0.269 255 R C -1.704 174.637 176.300 0.068 0.000 1.076 255 R CA -1.529 54.599 56.100 0.045 0.000 1.160 255 R CB 0.328 30.653 30.300 0.041 0.000 1.054 255 R HN 0.130 nan 8.270 nan 0.000 0.507 256 P HA -0.146 nan 4.420 nan 0.000 0.217 256 P C 0.151 177.494 177.300 0.073 0.000 1.148 256 P CA 1.361 64.498 63.100 0.061 0.000 0.828 256 P CB 0.207 31.934 31.700 0.045 0.000 0.783 257 D N -0.941 119.500 120.400 0.069 0.000 2.117 257 D HA -0.125 4.509 4.640 -0.010 0.000 0.197 257 D C 1.879 178.244 176.300 0.108 0.000 0.987 257 D CA 0.956 55.001 54.000 0.073 0.000 0.829 257 D CB -0.852 39.985 40.800 0.062 0.000 0.961 257 D HN 0.151 nan 8.370 nan 0.000 0.460 258 L N 0.185 121.490 121.223 0.136 0.000 2.093 258 L HA -0.123 4.211 4.340 -0.010 0.000 0.208 258 L C 2.318 179.347 176.870 0.265 0.000 1.085 258 L CA 0.586 55.556 54.840 0.216 0.000 0.755 258 L CB -0.370 41.824 42.059 0.224 0.000 0.904 258 L HN 0.013 nan 8.230 nan 0.000 0.435 259 V N 0.067 120.110 119.914 0.214 0.000 2.358 259 V HA -0.253 3.861 4.120 -0.010 0.000 0.246 259 V C 2.778 178.960 176.094 0.146 0.000 1.047 259 V CA 1.670 64.076 62.300 0.177 0.000 1.035 259 V CB -0.887 31.008 31.823 0.119 0.000 0.658 259 V HN 0.462 nan 8.190 nan 0.000 0.452 260 A N -0.081 122.806 122.820 0.113 0.000 1.883 260 A HA -0.308 4.006 4.320 -0.010 0.000 0.217 260 A C 2.284 179.913 177.584 0.075 0.000 1.186 260 A CA 2.210 54.294 52.037 0.079 0.000 0.624 260 A CB -0.551 18.482 19.000 0.055 0.000 0.822 260 A HN 0.625 nan 8.150 nan 0.000 0.444 261 E N -1.415 118.846 120.200 0.101 0.000 2.110 261 E HA -0.192 4.152 4.350 -0.010 0.000 0.193 261 E C 1.742 178.428 176.600 0.144 0.000 0.988 261 E CA 1.182 57.644 56.400 0.103 0.000 0.804 261 E CB -0.280 29.518 29.700 0.163 0.000 0.745 261 E HN 0.613 nan 8.360 nan 0.000 0.458 262 F N 1.810 121.721 119.950 -0.066 0.000 2.126 262 F HA -0.239 4.284 4.527 -0.006 0.000 0.299 262 F C 1.688 177.399 175.800 -0.149 0.000 1.096 262 F CA 1.946 59.785 58.000 -0.269 0.000 1.255 262 F CB -0.016 38.581 39.000 -0.672 0.000 0.997 262 F HN 0.041 nan 8.300 nan 0.000 0.479 263 D N -0.030 120.460 120.400 0.151 0.000 2.219 263 D HA -0.111 4.523 4.640 -0.010 0.000 0.205 263 D C 2.314 178.581 176.300 -0.054 0.000 0.970 263 D CA 0.883 54.927 54.000 0.073 0.000 0.851 263 D CB -0.294 40.565 40.800 0.097 0.000 0.943 263 D HN 0.407 nan 8.370 nan 0.000 0.488 264 R N -0.364 120.080 120.500 -0.093 0.000 2.075 264 R HA -0.042 4.292 4.340 -0.010 0.000 0.232 264 R C 2.223 178.371 176.300 -0.253 0.000 1.126 264 R CA 0.728 56.714 56.100 -0.190 0.000 0.963 264 R CB -0.329 29.808 30.300 -0.272 0.000 0.858 264 R HN 0.155 nan 8.270 nan 0.000 0.435 265 F N 1.263 121.068 119.950 -0.243 0.000 2.186 265 F HA -0.150 4.371 4.527 -0.010 0.000 0.299 265 F C 2.770 178.377 175.800 -0.321 0.000 1.090 265 F CA 1.319 59.147 58.000 -0.286 0.000 1.307 265 F CB -0.312 38.453 39.000 -0.392 0.000 1.019 265 F HN 0.084 nan 8.300 nan 0.000 0.489 266 Q N 0.156 119.817 119.800 -0.231 0.000 2.079 266 Q HA -0.156 4.178 4.340 -0.010 0.000 0.200 266 Q C 2.369 178.309 176.000 -0.100 0.000 0.974 266 Q CA 1.440 57.107 55.803 -0.226 0.000 0.840 266 Q CB -0.222 28.381 28.738 -0.225 0.000 0.898 266 Q HN 0.355 nan 8.270 nan 0.000 0.430 267 A N 1.239 124.008 122.820 -0.085 0.000 1.902 267 A HA -0.221 4.093 4.320 -0.010 0.000 0.217 267 A C 2.014 179.562 177.584 -0.060 0.000 1.181 267 A CA 1.685 53.687 52.037 -0.059 0.000 0.623 267 A CB -0.549 18.415 19.000 -0.060 0.000 0.818 267 A HN 0.400 nan 8.150 nan 0.000 0.443 268 K N 0.268 120.622 120.400 -0.078 0.000 2.009 268 K HA -0.116 4.198 4.320 -0.010 0.000 0.210 268 K C 1.600 178.180 176.600 -0.033 0.000 1.049 268 K CA 1.327 57.577 56.287 -0.060 0.000 0.929 268 K CB -0.341 32.117 32.500 -0.070 0.000 0.714 268 K HN 0.445 nan 8.250 nan 0.000 0.440 272 N N 0.000 118.689 118.700 -0.019 0.000 1.763 272 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 272 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 272 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 272 N HN 0.000 nan 8.380 nan 0.000 0.667