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 2alr_1_A DATA FIRST_RESID 1 DATA SEQUENCE AASCVLLHTG QKMPLIGLGT WKSEPGQVKA AVKYALSVGY RHIDCAAIYG DATA SEQUENCE NEPEIGEALK EDVGPGKAVP REELFVTSKL WNTKHHPEDV EPALRKTLAD DATA SEQUENCE LQLEYLDLYL MHWPYAFERG DNPFPKNADG TICYDSTHYK ETWKALEALV DATA SEQUENCE AKGLVQALGL SNFNSRQIDD ILSVASVRPA VLQVECHPYL AQNELIAHCQ DATA SEQUENCE ARGLEVTAYS PLGXXXXXXX XXXXXVLLEE PVVLALAEKY GRSPAQILLR DATA SEQUENCE WQVQRKVICI PKSITPSRIL QNIKVFDFTF SPEEMKQLNA LNKNWRYIVP DATA SEQUENCE MLTVDGKRVP RDAGHPLYPF NDPY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.441 177.584 -0.238 0.000 1.274 1 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 A N 1.042 123.674 122.820 -0.313 0.000 2.304 2 A HA 0.664 4.983 4.320 -0.002 0.000 0.271 2 A C 0.637 177.743 177.584 -0.797 0.000 1.091 2 A CA 0.562 52.128 52.037 -0.785 0.000 0.812 2 A CB 0.098 18.985 19.000 -0.189 0.000 1.056 2 A HN 1.419 nan 8.150 nan 0.000 0.489 3 S N -0.704 114.326 115.700 -1.115 0.000 2.687 3 S HA 0.656 5.124 4.470 -0.002 0.000 0.283 3 S C 0.011 174.429 174.600 -0.305 0.000 1.170 3 S CA -0.658 57.207 58.200 -0.559 0.000 1.008 3 S CB 0.815 63.734 63.200 -0.469 0.000 1.026 3 S HN 0.869 nan 8.310 nan 0.000 0.541 4 C N 0.589 119.771 119.300 -0.195 0.000 2.803 4 C HA 0.945 5.403 4.460 -0.002 0.000 0.389 4 C C 0.539 175.462 174.990 -0.112 0.000 1.433 4 C CA -0.780 58.151 59.018 -0.145 0.000 1.714 4 C CB 0.673 28.330 27.740 -0.139 0.000 2.106 4 C HN 0.895 nan 8.230 nan 0.000 0.480 5 V N -0.699 119.145 119.914 -0.116 0.000 3.019 5 V HA 0.712 4.830 4.120 -0.002 0.000 0.317 5 V C -1.053 174.990 176.094 -0.085 0.000 1.094 5 V CA -0.693 61.554 62.300 -0.090 0.000 1.000 5 V CB 1.545 33.319 31.823 -0.081 0.000 1.060 5 V HN 0.684 nan 8.190 nan 0.000 0.443 6 L N 2.781 123.970 121.223 -0.058 0.000 2.287 6 L HA 0.612 4.950 4.340 -0.002 0.000 0.287 6 L C -0.327 176.524 176.870 -0.032 0.000 1.022 6 L CA -0.272 54.544 54.840 -0.041 0.000 0.814 6 L CB 1.015 43.058 42.059 -0.027 0.000 1.217 6 L HN 0.736 nan 8.230 nan 0.000 0.420 7 L N 3.454 124.654 121.223 -0.039 0.000 2.399 7 L HA 0.253 4.591 4.340 -0.002 0.000 0.265 7 L C 1.366 178.205 176.870 -0.052 0.000 1.089 7 L CA -0.761 54.047 54.840 -0.055 0.000 0.802 7 L CB 0.525 42.529 42.059 -0.091 0.000 1.180 7 L HN 0.678 nan 8.230 nan 0.000 0.454 8 H N -1.832 117.248 119.070 0.017 0.000 2.566 8 H HA -0.098 4.457 4.556 -0.001 0.000 0.285 8 H C 1.156 176.495 175.328 0.019 0.000 1.041 8 H CA 1.241 57.298 56.048 0.014 0.000 1.207 8 H CB -0.738 29.032 29.762 0.013 0.000 1.353 8 H HN 0.687 nan 8.280 nan 0.000 0.604 9 T N -3.456 110.948 114.554 -0.250 0.000 2.976 9 T HA 0.265 4.614 4.350 -0.002 0.000 0.257 9 T C 1.976 176.657 174.700 -0.033 0.000 1.051 9 T CA 0.611 62.630 62.100 -0.136 0.000 1.141 9 T CB -0.136 68.641 68.868 -0.152 0.000 0.881 9 T HN 0.668 nan 8.240 nan 0.000 0.461 10 G N 0.654 109.435 108.800 -0.031 0.000 2.205 10 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.180 10 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.180 10 G C -0.142 174.753 174.900 -0.008 0.000 1.004 10 G CA -0.545 44.549 45.100 -0.010 0.000 0.670 10 G HN 0.529 nan 8.290 nan 0.000 0.496 11 Q N 0.621 120.419 119.800 -0.004 0.000 2.352 11 Q HA 0.488 4.826 4.340 -0.002 0.000 0.260 11 Q C -0.004 176.016 176.000 0.032 0.000 0.976 11 Q CA 0.344 56.173 55.803 0.042 0.000 0.881 11 Q CB 0.771 29.572 28.738 0.104 0.000 1.235 11 Q HN 0.277 nan 8.270 nan 0.000 0.419 12 K N 2.369 122.792 120.400 0.038 0.000 2.211 12 K HA 0.399 4.718 4.320 -0.002 0.000 0.275 12 K C -0.714 175.835 176.600 -0.086 0.000 1.024 12 K CA -0.153 56.118 56.287 -0.027 0.000 0.887 12 K CB 1.096 33.579 32.500 -0.027 0.000 1.084 12 K HN 0.464 nan 8.250 nan 0.000 0.463 13 M N 5.688 125.135 119.600 -0.256 0.000 2.134 13 M HA 0.362 4.841 4.480 -0.002 0.000 0.310 13 M C -2.525 173.547 176.300 -0.380 0.000 0.966 13 M CA -2.242 52.691 55.300 -0.611 0.000 0.922 13 M CB 1.583 33.668 32.600 -0.858 0.000 1.537 13 M HN 0.283 nan 8.290 nan 0.000 0.424 14 P HA 0.013 nan 4.420 nan 0.000 0.267 14 P C 0.288 177.586 177.300 -0.004 0.000 1.200 14 P CA 0.070 63.104 63.100 -0.110 0.000 0.772 14 P CB 0.649 32.338 31.700 -0.018 0.000 0.855 15 L N 1.259 122.510 121.223 0.047 0.000 2.275 15 L HA -0.012 4.326 4.340 -0.002 0.000 0.215 15 L C 1.126 178.094 176.870 0.164 0.000 1.119 15 L CA 1.075 55.993 54.840 0.130 0.000 0.790 15 L CB -0.177 42.017 42.059 0.225 0.000 0.919 15 L HN 0.327 nan 8.230 nan 0.000 0.443 16 I N -0.661 120.017 120.570 0.180 0.000 2.530 16 I HA 0.538 4.707 4.170 -0.002 0.000 0.297 16 I C 0.232 176.354 176.117 0.009 0.000 1.011 16 I CA -0.136 61.204 61.300 0.067 0.000 1.107 16 I CB 1.461 39.455 38.000 -0.011 0.000 1.285 16 I HN -0.104 nan 8.210 nan 0.000 0.436 17 G N 5.222 113.952 108.800 -0.117 0.000 2.690 17 G HA2 0.529 4.488 3.960 -0.002 0.000 0.293 17 G HA3 0.529 4.488 3.960 -0.002 0.000 0.293 17 G C -1.645 173.275 174.900 0.033 0.000 1.399 17 G CA -0.606 44.282 45.100 -0.355 0.000 0.890 17 G HN 0.434 nan 8.290 nan 0.000 0.485 18 L N 1.397 122.696 121.223 0.126 0.000 2.319 18 L HA 0.524 4.863 4.340 -0.002 0.000 0.280 18 L C 1.016 177.912 176.870 0.043 0.000 1.099 18 L CA -0.490 54.392 54.840 0.069 0.000 0.828 18 L CB 0.849 42.871 42.059 -0.060 0.000 1.150 18 L HN 0.641 nan 8.230 nan 0.000 0.442 19 G N 1.050 109.890 108.800 0.066 0.000 2.356 19 G HA2 0.360 4.319 3.960 -0.002 0.000 0.298 19 G HA3 0.360 4.319 3.960 -0.002 0.000 0.298 19 G C 0.655 175.593 174.900 0.064 0.000 1.145 19 G CA -0.135 45.023 45.100 0.097 0.000 0.850 19 G HN 0.728 nan 8.290 nan 0.000 0.487 20 T N -1.340 113.257 114.554 0.072 0.000 3.044 20 T HA -0.031 4.317 4.350 -0.002 0.000 0.260 20 T C 1.519 176.107 174.700 -0.185 0.000 1.019 20 T CA -0.084 62.033 62.100 0.027 0.000 0.921 20 T CB -0.055 68.902 68.868 0.148 0.000 1.053 20 T HN 0.581 nan 8.240 nan 0.000 0.533 21 W N 3.396 124.290 121.300 -0.676 0.000 2.272 21 W HA -0.246 4.413 4.660 -0.001 0.000 0.344 21 W C 1.221 177.230 176.519 -0.850 0.000 1.390 21 W CA 1.679 58.256 57.345 -1.280 0.000 1.331 21 W CB -0.621 28.491 29.460 -0.579 0.000 1.103 21 W HN 0.302 nan 8.180 nan 0.000 0.470 22 K N 0.052 120.276 120.400 -0.295 0.000 2.455 22 K HA 0.177 4.495 4.320 -0.002 0.000 0.206 22 K C 0.136 176.651 176.600 -0.142 0.000 1.027 22 K CA 0.012 56.142 56.287 -0.262 0.000 1.113 22 K CB 0.208 32.452 32.500 -0.427 0.000 0.850 22 K HN -0.161 nan 8.250 nan 0.000 0.503 23 S N 2.342 117.984 115.700 -0.098 0.000 2.498 23 S HA 0.030 4.498 4.470 -0.002 0.000 0.281 23 S C -0.441 174.151 174.600 -0.014 0.000 1.265 23 S CA -0.237 57.934 58.200 -0.049 0.000 1.071 23 S CB 0.504 63.688 63.200 -0.027 0.000 0.894 23 S HN 0.211 nan 8.310 nan 0.000 0.491 24 E N 4.524 124.710 120.200 -0.023 0.000 2.413 24 E HA 0.082 4.430 4.350 -0.002 0.000 0.263 24 E C -1.673 174.931 176.600 0.007 0.000 1.015 24 E CA -1.331 55.064 56.400 -0.007 0.000 0.916 24 E CB -0.067 29.622 29.700 -0.019 0.000 0.947 24 E HN 0.248 nan 8.360 nan 0.000 0.440 25 P HA -0.177 nan 4.420 nan 0.000 0.218 25 P C 1.234 178.541 177.300 0.012 0.000 1.148 25 P CA 1.527 64.640 63.100 0.023 0.000 0.822 25 P CB 0.145 31.860 31.700 0.026 0.000 0.784 26 G N -0.364 108.438 108.800 0.004 0.000 2.394 26 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.214 26 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.214 26 G C 1.626 176.522 174.900 -0.006 0.000 1.176 26 G CA 0.447 45.547 45.100 -0.002 0.000 0.786 26 G HN 0.218 nan 8.290 nan 0.000 0.533 27 Q N -0.045 119.747 119.800 -0.013 0.000 2.245 27 Q HA 0.071 4.410 4.340 -0.002 0.000 0.201 27 Q C 2.767 178.757 176.000 -0.017 0.000 0.955 27 Q CA 0.340 56.130 55.803 -0.021 0.000 0.870 27 Q CB -0.419 28.298 28.738 -0.034 0.000 0.945 27 Q HN 0.338 nan 8.270 nan 0.000 0.461 28 V N 1.795 121.705 119.914 -0.007 0.000 2.250 28 V HA -0.381 3.738 4.120 -0.002 0.000 0.250 28 V C 2.097 178.193 176.094 0.005 0.000 1.060 28 V CA 2.238 64.539 62.300 0.001 0.000 1.030 28 V CB -0.215 31.619 31.823 0.018 0.000 0.643 28 V HN 0.378 nan 8.190 nan 0.000 0.445 29 K N -0.053 120.352 120.400 0.009 0.000 2.020 29 K HA -0.203 4.116 4.320 -0.002 0.000 0.212 29 K C 2.261 178.870 176.600 0.015 0.000 1.050 29 K CA 1.718 58.013 56.287 0.013 0.000 0.929 29 K CB -0.615 31.892 32.500 0.012 0.000 0.714 29 K HN 0.571 nan 8.250 nan 0.000 0.443 30 A N 1.487 124.313 122.820 0.010 0.000 1.948 30 A HA -0.198 4.120 4.320 -0.002 0.000 0.220 30 A C 2.373 179.976 177.584 0.032 0.000 1.177 30 A CA 2.041 54.089 52.037 0.017 0.000 0.636 30 A CB -0.790 18.207 19.000 -0.005 0.000 0.815 30 A HN 0.384 nan 8.150 nan 0.000 0.449 31 A N -0.657 122.166 122.820 0.006 0.000 1.873 31 A HA 0.033 4.352 4.320 -0.002 0.000 0.215 31 A C 2.233 179.823 177.584 0.010 0.000 1.186 31 A CA 1.685 53.721 52.037 -0.001 0.000 0.616 31 A CB -0.975 18.004 19.000 -0.034 0.000 0.823 31 A HN 0.398 nan 8.150 nan 0.000 0.442 32 V N 0.536 120.452 119.914 0.004 0.000 2.287 32 V HA -0.323 3.795 4.120 -0.002 0.000 0.248 32 V C 2.469 178.571 176.094 0.015 0.000 1.053 32 V CA 2.500 64.800 62.300 0.001 0.000 1.027 32 V CB -0.779 31.052 31.823 0.014 0.000 0.646 32 V HN 0.576 nan 8.190 nan 0.000 0.447 33 K N -1.043 119.379 120.400 0.037 0.000 2.097 33 K HA -0.208 4.111 4.320 -0.002 0.000 0.206 33 K C 2.189 178.818 176.600 0.048 0.000 1.049 33 K CA 1.916 58.227 56.287 0.041 0.000 0.933 33 K CB -0.412 32.117 32.500 0.048 0.000 0.717 33 K HN 0.546 nan 8.250 nan 0.000 0.442 34 Y N 1.794 122.076 120.300 -0.031 0.000 2.089 34 Y HA -0.253 4.295 4.550 -0.003 0.000 0.282 34 Y C 2.399 178.284 175.900 -0.025 0.000 1.139 34 Y CA 1.576 59.660 58.100 -0.026 0.000 1.123 34 Y CB -0.569 37.866 38.460 -0.041 0.000 0.980 34 Y HN 0.042 nan 8.280 nan 0.000 0.493 35 A N 0.589 123.380 122.820 -0.049 0.000 1.948 35 A HA -0.208 4.110 4.320 -0.002 0.000 0.220 35 A C 2.374 179.946 177.584 -0.021 0.000 1.177 35 A CA 1.949 53.866 52.037 -0.200 0.000 0.636 35 A CB -1.204 17.476 19.000 -0.534 0.000 0.815 35 A HN 0.608 nan 8.150 nan 0.000 0.449 36 L N -0.635 120.576 121.223 -0.020 0.000 2.017 36 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 36 L C 2.889 179.754 176.870 -0.009 0.000 1.073 36 L CA 1.799 56.655 54.840 0.026 0.000 0.745 36 L CB -0.636 41.435 42.059 0.020 0.000 0.894 36 L HN 0.390 nan 8.230 nan 0.000 0.432 37 S N -0.561 115.085 115.700 -0.089 0.000 2.370 37 S HA -0.163 4.306 4.470 -0.002 0.000 0.226 37 S C 1.795 176.317 174.600 -0.131 0.000 1.033 37 S CA 1.017 59.144 58.200 -0.122 0.000 1.011 37 S CB -0.257 62.825 63.200 -0.196 0.000 0.852 37 S HN 0.188 nan 8.310 nan 0.000 0.457 38 V N 0.556 120.352 119.914 -0.197 0.000 3.444 38 V HA 0.125 4.243 4.120 -0.002 0.000 0.271 38 V C 1.617 177.740 176.094 0.048 0.000 1.188 38 V CA 1.234 63.474 62.300 -0.101 0.000 1.168 38 V CB -0.313 31.401 31.823 -0.183 0.000 0.810 38 V HN 0.722 nan 8.190 nan 0.000 0.500 39 G N -1.982 106.864 108.800 0.076 0.000 2.229 39 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.189 39 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.189 39 G C -0.058 174.888 174.900 0.077 0.000 1.000 39 G CA -0.319 44.814 45.100 0.054 0.000 0.663 39 G HN 0.377 nan 8.290 nan 0.000 0.493 40 Y N 0.977 121.289 120.300 0.020 0.000 2.425 40 Y HA 0.578 5.127 4.550 -0.003 0.000 0.331 40 Y C 1.575 177.514 175.900 0.065 0.000 1.157 40 Y CA 0.094 58.226 58.100 0.054 0.000 1.372 40 Y CB 0.765 39.258 38.460 0.056 0.000 1.253 40 Y HN 0.004 nan 8.280 nan 0.000 0.536 41 R N 1.796 122.431 120.500 0.224 0.000 2.592 41 R HA 0.103 4.441 4.340 -0.002 0.000 0.439 41 R C -1.058 175.416 176.300 0.291 0.000 0.995 41 R CA -0.212 56.005 56.100 0.195 0.000 1.141 41 R CB -0.074 30.295 30.300 0.115 0.000 1.495 41 R HN 0.823 nan 8.270 nan 0.000 0.579 42 H N -0.570 118.621 119.070 0.201 0.000 3.017 42 H HA 0.486 5.041 4.556 -0.003 0.000 0.340 42 H C -1.328 174.144 175.328 0.241 0.000 1.014 42 H CA -0.650 55.530 56.048 0.221 0.000 1.341 42 H CB 1.328 31.161 29.762 0.119 0.000 1.739 42 H HN -0.078 nan 8.280 nan 0.000 0.506 43 I N 4.310 125.151 120.570 0.452 0.000 2.466 43 I HA 0.101 4.269 4.170 -0.002 0.000 0.289 43 I C -0.784 175.510 176.117 0.295 0.000 1.026 43 I CA -0.352 61.097 61.300 0.249 0.000 1.078 43 I CB 1.977 40.077 38.000 0.168 0.000 1.249 43 I HN 0.629 nan 8.210 nan 0.000 0.429 44 D N 5.699 126.215 120.400 0.194 0.000 2.280 44 D HA 0.573 5.212 4.640 -0.002 0.000 0.236 44 D C -1.010 175.431 176.300 0.236 0.000 1.082 44 D CA -0.119 54.018 54.000 0.229 0.000 0.834 44 D CB 0.771 41.684 40.800 0.189 0.000 1.100 44 D HN 0.483 nan 8.370 nan 0.000 0.486 45 C N 2.741 122.168 119.300 0.212 0.000 2.871 45 C HA 1.044 5.503 4.460 -0.002 0.000 0.351 45 C C -0.373 174.633 174.990 0.026 0.000 1.338 45 C CA -0.701 58.446 59.018 0.215 0.000 1.686 45 C CB 0.941 28.756 27.740 0.125 0.000 2.135 45 C HN 0.801 nan 8.230 nan 0.000 0.476 46 A N -0.413 122.279 122.820 -0.213 0.000 2.532 46 A HA 0.688 5.006 4.320 -0.002 0.000 0.296 46 A C 0.251 177.609 177.584 -0.378 0.000 1.058 46 A CA 0.283 51.992 52.037 -0.547 0.000 0.729 46 A CB 0.350 18.520 19.000 -1.382 0.000 1.285 46 A HN 1.697 nan 8.150 nan 0.000 0.396 47 A N 1.585 124.314 122.820 -0.152 0.000 1.986 47 A HA -0.094 4.224 4.320 -0.002 0.000 0.220 47 A C 1.692 179.170 177.584 -0.177 0.000 1.171 47 A CA 2.201 54.185 52.037 -0.089 0.000 0.640 47 A CB -0.424 18.584 19.000 0.013 0.000 0.811 47 A HN 1.389 nan 8.150 nan 0.000 0.451 48 I N -1.392 118.972 120.570 -0.343 0.000 2.676 48 I HA -0.119 4.050 4.170 -0.002 0.000 0.259 48 I C 1.628 177.671 176.117 -0.123 0.000 1.194 48 I CA 0.741 61.754 61.300 -0.478 0.000 1.473 48 I CB -0.406 36.934 38.000 -1.100 0.000 1.096 48 I HN 0.420 nan 8.210 nan 0.000 0.443 49 Y N 1.226 121.521 120.300 -0.008 0.000 2.421 49 Y HA 0.196 4.745 4.550 -0.002 0.000 0.292 49 Y C 2.131 178.053 175.900 0.036 0.000 1.136 49 Y CA 0.108 58.246 58.100 0.064 0.000 1.255 49 Y CB -1.451 37.077 38.460 0.114 0.000 0.991 49 Y HN 0.255 nan 8.280 nan 0.000 0.552 50 G N 1.296 110.168 108.800 0.120 0.000 2.273 50 G HA2 -0.350 3.608 3.960 -0.002 0.000 0.280 50 G HA3 -0.350 3.608 3.960 -0.002 0.000 0.280 50 G C 0.440 175.389 174.900 0.083 0.000 1.047 50 G CA 0.698 45.840 45.100 0.071 0.000 0.869 50 G HN 0.724 nan 8.290 nan 0.000 0.502 51 N N -1.916 116.847 118.700 0.105 0.000 2.116 51 N HA 0.120 4.859 4.740 -0.002 0.000 0.230 51 N C 1.145 176.697 175.510 0.070 0.000 1.326 51 N CA 0.115 53.217 53.050 0.087 0.000 0.867 51 N CB 0.371 38.920 38.487 0.105 0.000 1.174 51 N HN 0.376 nan 8.380 nan 0.000 0.506 52 E N 1.868 122.104 120.200 0.060 0.000 2.097 52 E HA -0.146 4.203 4.350 -0.002 0.000 0.196 52 E C -0.762 175.852 176.600 0.024 0.000 1.000 52 E CA 1.515 57.939 56.400 0.039 0.000 0.804 52 E CB -0.641 29.072 29.700 0.021 0.000 0.740 52 E HN 0.456 nan 8.360 nan 0.000 0.454 53 P HA -0.129 nan 4.420 nan 0.000 0.217 53 P C 0.826 178.134 177.300 0.014 0.000 1.150 53 P CA 1.326 64.433 63.100 0.012 0.000 0.832 53 P CB 0.116 31.823 31.700 0.012 0.000 0.787 54 E N 0.037 120.250 120.200 0.021 0.000 2.047 54 E HA -0.085 4.263 4.350 -0.002 0.000 0.191 54 E C 2.181 178.793 176.600 0.020 0.000 0.987 54 E CA 0.884 57.295 56.400 0.019 0.000 0.799 54 E CB -1.077 28.637 29.700 0.023 0.000 0.752 54 E HN 0.243 nan 8.360 nan 0.000 0.449 55 I N 0.518 121.105 120.570 0.027 0.000 2.264 55 I HA -0.202 3.966 4.170 -0.002 0.000 0.248 55 I C 2.290 178.415 176.117 0.014 0.000 1.111 55 I CA 1.276 62.592 61.300 0.027 0.000 1.382 55 I CB -0.538 37.487 38.000 0.042 0.000 1.060 55 I HN 0.194 nan 8.210 nan 0.000 0.418 56 G N 0.192 108.996 108.800 0.007 0.000 2.443 56 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.219 56 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.219 56 G C 1.539 176.436 174.900 -0.004 0.000 1.131 56 G CA 0.435 45.532 45.100 -0.005 0.000 0.775 56 G HN 0.415 nan 8.290 nan 0.000 0.547 57 E N 0.217 120.419 120.200 0.002 0.000 2.112 57 E HA 0.140 4.489 4.350 -0.002 0.000 0.190 57 E C 2.891 179.494 176.600 0.005 0.000 0.979 57 E CA 0.519 56.921 56.400 0.003 0.000 0.814 57 E CB -0.048 29.655 29.700 0.005 0.000 0.762 57 E HN 0.379 nan 8.360 nan 0.000 0.460 58 A N 1.340 124.165 122.820 0.008 0.000 1.858 58 A HA -0.158 4.160 4.320 -0.002 0.000 0.216 58 A C 2.179 179.768 177.584 0.009 0.000 1.190 58 A CA 1.001 53.044 52.037 0.011 0.000 0.617 58 A CB -0.730 18.279 19.000 0.015 0.000 0.827 58 A HN 0.135 nan 8.150 nan 0.000 0.443 59 L N -0.782 120.445 121.223 0.006 0.000 2.042 59 L HA -0.229 4.109 4.340 -0.002 0.000 0.210 59 L C 2.611 179.479 176.870 -0.004 0.000 1.076 59 L CA 1.941 56.781 54.840 0.000 0.000 0.749 59 L CB -0.422 41.630 42.059 -0.010 0.000 0.893 59 L HN 0.390 nan 8.230 nan 0.000 0.432 60 K N 0.644 121.041 120.400 -0.005 0.000 2.281 60 K HA -0.198 4.121 4.320 -0.002 0.000 0.203 60 K C 1.739 178.339 176.600 -0.001 0.000 1.046 60 K CA 1.426 57.710 56.287 -0.005 0.000 0.938 60 K CB 0.018 32.515 32.500 -0.005 0.000 0.737 60 K HN 0.355 nan 8.250 nan 0.000 0.458 61 E N -0.479 119.722 120.200 0.003 0.000 2.318 61 E HA -0.044 4.304 4.350 -0.002 0.000 0.193 61 E C 0.524 177.128 176.600 0.006 0.000 0.998 61 E CA 1.103 57.507 56.400 0.005 0.000 0.859 61 E CB 0.311 30.015 29.700 0.008 0.000 0.812 61 E HN 0.512 nan 8.360 nan 0.000 0.492 62 D N -0.467 119.937 120.400 0.007 0.000 2.498 62 D HA 0.064 4.703 4.640 -0.002 0.000 0.223 62 D C 0.327 176.632 176.300 0.008 0.000 1.125 62 D CA 0.088 54.094 54.000 0.009 0.000 0.835 62 D CB 1.052 41.859 40.800 0.012 0.000 1.086 62 D HN -0.090 nan 8.370 nan 0.000 0.510 63 V N 0.612 120.528 119.914 0.004 0.000 2.630 63 V HA 0.689 4.808 4.120 -0.002 0.000 0.305 63 V C 0.872 176.967 176.094 0.000 0.000 1.046 63 V CA 0.280 62.582 62.300 0.003 0.000 0.934 63 V CB 1.144 32.965 31.823 -0.003 0.000 1.003 63 V HN 0.524 nan 8.190 nan 0.000 0.451 64 G N 4.787 113.590 108.800 0.005 0.000 2.378 64 G HA2 -0.051 3.907 3.960 -0.002 0.000 0.198 64 G HA3 -0.051 3.907 3.960 -0.002 0.000 0.198 64 G C -2.136 172.769 174.900 0.009 0.000 1.223 64 G CA -0.123 44.981 45.100 0.007 0.000 1.088 64 G HN 0.608 nan 8.290 nan 0.000 0.530 65 P HA -0.147 nan 4.420 nan 0.000 0.216 65 P C 1.578 178.882 177.300 0.006 0.000 0.860 65 P CA 3.004 66.108 63.100 0.007 0.000 1.042 65 P CB -0.504 31.199 31.700 0.005 0.000 0.716 66 G N -2.013 106.790 108.800 0.005 0.000 3.605 66 G HA2 0.158 4.117 3.960 -0.002 0.000 0.277 66 G HA3 0.158 4.117 3.960 -0.002 0.000 0.277 66 G C 0.168 175.071 174.900 0.005 0.000 1.093 66 G CA -0.137 44.966 45.100 0.005 0.000 0.821 66 G HN 0.211 nan 8.290 nan 0.000 0.532 67 K N -0.227 120.177 120.400 0.006 0.000 2.127 67 K HA 0.649 4.967 4.320 -0.002 0.000 0.240 67 K C 1.584 178.189 176.600 0.007 0.000 1.024 67 K CA 0.180 56.471 56.287 0.006 0.000 0.918 67 K CB 0.916 33.419 32.500 0.006 0.000 1.108 67 K HN -0.055 nan 8.250 nan 0.000 0.485 68 A N 0.434 123.259 122.820 0.008 0.000 1.859 68 A HA -0.101 4.217 4.320 -0.002 0.000 0.217 68 A C 0.641 178.231 177.584 0.011 0.000 1.198 68 A CA 1.870 53.912 52.037 0.008 0.000 0.629 68 A CB -0.324 18.681 19.000 0.008 0.000 0.830 68 A HN 0.380 nan 8.150 nan 0.000 0.446 69 V N 0.865 120.787 119.914 0.014 0.000 2.495 69 V HA 0.566 4.685 4.120 -0.002 0.000 0.298 69 V C -2.903 173.202 176.094 0.019 0.000 1.031 69 V CA -2.662 59.649 62.300 0.019 0.000 0.871 69 V CB 2.056 33.895 31.823 0.027 0.000 0.988 69 V HN 0.274 nan 8.190 nan 0.000 0.432 70 P HA 0.311 nan 4.420 nan 0.000 0.285 70 P C 0.154 177.472 177.300 0.030 0.000 1.259 70 P CA -0.368 62.746 63.100 0.023 0.000 0.794 70 P CB 1.351 33.065 31.700 0.023 0.000 0.940 71 R N 4.296 124.812 120.500 0.028 0.000 2.140 71 R HA -0.230 4.108 4.340 -0.002 0.000 0.250 71 R C 1.865 178.203 176.300 0.065 0.000 1.150 71 R CA 2.199 58.316 56.100 0.028 0.000 0.966 71 R CB -0.963 29.360 30.300 0.037 0.000 0.869 71 R HN 0.504 nan 8.270 nan 0.000 0.445 72 E N 0.239 120.486 120.200 0.079 0.000 2.265 72 E HA -0.207 4.142 4.350 -0.002 0.000 0.196 72 E C 1.046 177.690 176.600 0.073 0.000 0.996 72 E CA 1.346 57.798 56.400 0.088 0.000 0.832 72 E CB -0.296 29.439 29.700 0.057 0.000 0.756 72 E HN 0.602 nan 8.360 nan 0.000 0.491 73 E N 0.000 120.236 120.200 0.060 0.000 2.474 73 E HA 0.121 4.469 4.350 -0.002 0.000 0.194 73 E C -0.087 176.562 176.600 0.081 0.000 1.041 73 E CA -0.279 56.156 56.400 0.059 0.000 0.874 73 E CB 0.335 30.060 29.700 0.041 0.000 0.914 73 E HN 0.049 nan 8.360 nan 0.000 0.498 74 L N 0.292 121.566 121.223 0.084 0.000 2.334 74 L HA 0.402 4.741 4.340 -0.002 0.000 0.276 74 L C -1.231 175.717 176.870 0.130 0.000 1.014 74 L CA -0.651 54.255 54.840 0.110 0.000 0.815 74 L CB 1.131 43.231 42.059 0.069 0.000 1.268 74 L HN -0.195 nan 8.230 nan 0.000 0.428 75 F N 5.191 125.154 119.950 0.022 0.000 2.402 75 F HA 0.644 5.170 4.527 -0.003 0.000 0.355 75 F C -0.923 174.896 175.800 0.031 0.000 1.123 75 F CA -0.558 57.429 58.000 -0.020 0.000 1.021 75 F CB 1.249 40.167 39.000 -0.137 0.000 1.160 75 F HN 0.153 nan 8.300 nan 0.000 0.451 76 V N 5.108 124.960 119.914 -0.103 0.000 2.448 76 V HA 0.509 4.628 4.120 -0.002 0.000 0.295 76 V C -0.206 175.855 176.094 -0.056 0.000 1.025 76 V CA -0.539 61.756 62.300 -0.008 0.000 0.859 76 V CB 1.695 33.461 31.823 -0.096 0.000 0.988 76 V HN 0.800 nan 8.190 nan 0.000 0.431 77 T N 3.165 117.804 114.554 0.141 0.000 2.885 77 T HA 0.707 5.056 4.350 -0.002 0.000 0.285 77 T C -0.297 174.473 174.700 0.115 0.000 1.019 77 T CA -0.480 61.708 62.100 0.146 0.000 1.010 77 T CB 1.902 70.947 68.868 0.294 0.000 1.022 77 T HN 0.700 nan 8.240 nan 0.000 0.466 78 S N 0.836 116.614 115.700 0.130 0.000 2.685 78 S HA 0.746 5.215 4.470 -0.002 0.000 0.282 78 S C -1.869 172.879 174.600 0.248 0.000 1.159 78 S CA -0.890 57.394 58.200 0.140 0.000 0.833 78 S CB 1.179 64.421 63.200 0.071 0.000 1.151 78 S HN 0.641 nan 8.310 nan 0.000 0.485 79 K N 1.099 121.612 120.400 0.189 0.000 2.498 79 K HA 0.470 4.789 4.320 -0.002 0.000 0.254 79 K C -1.695 175.004 176.600 0.165 0.000 0.933 79 K CA -0.793 55.527 56.287 0.056 0.000 0.806 79 K CB 1.958 34.332 32.500 -0.211 0.000 1.301 79 K HN 0.420 nan 8.250 nan 0.000 0.432 80 L N 3.166 124.340 121.223 -0.081 0.000 2.360 80 L HA 0.229 4.567 4.340 -0.002 0.000 0.276 80 L C -0.287 176.740 176.870 0.261 0.000 1.121 80 L CA 0.074 54.956 54.840 0.070 0.000 0.845 80 L CB 0.257 42.216 42.059 -0.167 0.000 1.143 80 L HN 0.648 nan 8.230 nan 0.000 0.452 81 W N 5.854 127.203 121.300 0.081 0.000 2.086 81 W HA 0.072 4.732 4.660 0.000 0.000 0.355 81 W C 0.835 177.329 176.519 -0.042 0.000 1.313 81 W CA -0.469 56.875 57.345 -0.002 0.000 1.358 81 W CB 0.743 30.152 29.460 -0.085 0.000 1.166 81 W HN 0.756 nan 8.180 nan 0.000 0.630 82 N N -0.084 117.663 118.700 -1.588 0.000 2.149 82 N HA -0.209 4.529 4.740 -0.002 0.000 0.188 82 N C 1.504 176.476 175.510 -0.896 0.000 1.019 82 N CA 1.950 54.047 53.050 -1.587 0.000 0.857 82 N CB -0.162 36.795 38.487 -2.550 0.000 0.997 82 N HN 0.391 nan 8.380 nan 0.000 0.426 83 T N -1.527 112.747 114.554 -0.466 0.000 3.160 83 T HA 0.119 4.467 4.350 -0.002 0.000 0.257 83 T C 0.841 175.563 174.700 0.036 0.000 1.147 83 T CA 0.510 62.569 62.100 -0.068 0.000 1.064 83 T CB 0.193 69.127 68.868 0.110 0.000 0.949 83 T HN -0.055 nan 8.240 nan 0.000 0.526 84 K N 1.024 121.467 120.400 0.072 0.000 3.010 84 K HA 0.260 4.578 4.320 -0.002 0.000 0.211 84 K C 0.273 177.038 176.600 0.276 0.000 1.146 84 K CA -0.241 56.153 56.287 0.178 0.000 1.070 84 K CB -0.183 32.429 32.500 0.187 0.000 0.908 84 K HN 0.596 nan 8.250 nan 0.000 0.463 85 H N -0.899 118.200 119.070 0.048 0.000 2.551 85 H HA 0.027 4.581 4.556 -0.003 0.000 0.266 85 H C 0.307 175.693 175.328 0.098 0.000 0.964 85 H CA -0.052 56.029 56.048 0.056 0.000 1.180 85 H CB 0.613 30.391 29.762 0.026 0.000 1.408 85 H HN 0.231 nan 8.280 nan 0.000 0.563 86 H N 2.157 121.324 119.070 0.161 0.000 2.929 86 H HA -0.014 4.542 4.556 -0.000 0.000 0.317 86 H C -1.745 173.634 175.328 0.085 0.000 1.031 86 H CA -1.913 54.201 56.048 0.111 0.000 1.466 86 H CB 1.524 31.339 29.762 0.088 0.000 1.482 86 H HN 0.106 nan 8.280 nan 0.000 0.561 87 P HA -0.196 nan 4.420 nan 0.000 0.218 87 P C 1.032 178.453 177.300 0.202 0.000 1.154 87 P CA 1.554 64.692 63.100 0.063 0.000 0.872 87 P CB 0.245 31.921 31.700 -0.041 0.000 0.790 88 E N -1.274 119.211 120.200 0.475 0.000 2.338 88 E HA -0.143 4.206 4.350 -0.002 0.000 0.197 88 E C 0.951 177.649 176.600 0.163 0.000 1.007 88 E CA 0.707 57.279 56.400 0.286 0.000 0.849 88 E CB -0.237 29.585 29.700 0.203 0.000 0.774 88 E HN 0.303 nan 8.360 nan 0.000 0.506 89 D N -0.761 119.758 120.400 0.198 0.000 2.366 89 D HA -0.021 4.618 4.640 -0.002 0.000 0.205 89 D C 1.886 178.261 176.300 0.124 0.000 1.022 89 D CA 0.168 54.243 54.000 0.125 0.000 0.868 89 D CB 0.351 41.227 40.800 0.128 0.000 0.953 89 D HN -0.021 nan 8.370 nan 0.000 0.514 90 V N 1.681 121.672 119.914 0.129 0.000 2.231 90 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 90 V C 2.542 178.707 176.094 0.117 0.000 1.054 90 V CA 2.297 64.667 62.300 0.116 0.000 1.015 90 V CB -0.554 31.313 31.823 0.074 0.000 0.638 90 V HN 0.263 nan 8.190 nan 0.000 0.444 91 E N 1.042 121.291 120.200 0.082 0.000 2.023 91 E HA -0.215 4.134 4.350 -0.002 0.000 0.196 91 E C -0.137 176.491 176.600 0.047 0.000 1.003 91 E CA 2.092 58.526 56.400 0.057 0.000 0.809 91 E CB -1.057 28.664 29.700 0.034 0.000 0.755 91 E HN 0.509 nan 8.360 nan 0.000 0.449 92 P HA -0.133 nan 4.420 nan 0.000 0.219 92 P C 0.996 178.324 177.300 0.047 0.000 1.146 92 P CA 1.871 64.994 63.100 0.038 0.000 0.808 92 P CB -0.103 31.619 31.700 0.036 0.000 0.779 93 A N 0.656 123.523 122.820 0.079 0.000 1.898 93 A HA -0.131 4.187 4.320 -0.002 0.000 0.216 93 A C 2.194 179.827 177.584 0.083 0.000 1.181 93 A CA 1.201 53.299 52.037 0.102 0.000 0.620 93 A CB -1.559 17.534 19.000 0.156 0.000 0.819 93 A HN 0.151 nan 8.150 nan 0.000 0.442 94 L N 0.050 121.312 121.223 0.065 0.000 2.027 94 L HA -0.131 4.208 4.340 -0.002 0.000 0.206 94 L C 2.373 179.178 176.870 -0.107 0.000 1.074 94 L CA 2.013 56.800 54.840 -0.087 0.000 0.745 94 L CB -0.981 40.990 42.059 -0.147 0.000 0.898 94 L HN 0.429 nan 8.230 nan 0.000 0.433 95 R N 0.023 120.492 120.500 -0.052 0.000 2.120 95 R HA -0.208 4.131 4.340 -0.002 0.000 0.234 95 R C 2.174 178.453 176.300 -0.035 0.000 1.123 95 R CA 1.337 57.410 56.100 -0.045 0.000 0.975 95 R CB -0.355 29.931 30.300 -0.022 0.000 0.866 95 R HN 0.224 nan 8.270 nan 0.000 0.446 96 K N 0.817 121.208 120.400 -0.015 0.000 2.057 96 K HA -0.060 4.258 4.320 -0.002 0.000 0.206 96 K C 1.915 178.503 176.600 -0.019 0.000 1.050 96 K CA 1.748 58.032 56.287 -0.006 0.000 0.935 96 K CB -0.549 31.960 32.500 0.015 0.000 0.715 96 K HN -0.053 nan 8.250 nan 0.000 0.439 97 T N 1.099 115.634 114.554 -0.032 0.000 2.777 97 T HA -0.017 4.331 4.350 -0.002 0.000 0.266 97 T C 1.659 176.312 174.700 -0.077 0.000 1.040 97 T CA 1.277 63.347 62.100 -0.050 0.000 1.141 97 T CB -0.136 68.692 68.868 -0.067 0.000 0.868 97 T HN 0.123 nan 8.240 nan 0.000 0.444 98 L N 0.487 121.650 121.223 -0.100 0.000 2.083 98 L HA -0.082 4.256 4.340 -0.002 0.000 0.209 98 L C 2.962 179.791 176.870 -0.068 0.000 1.083 98 L CA 1.185 55.963 54.840 -0.103 0.000 0.752 98 L CB -0.597 41.398 42.059 -0.107 0.000 0.899 98 L HN 0.245 nan 8.230 nan 0.000 0.433 99 A N -0.036 122.756 122.820 -0.048 0.000 1.858 99 A HA -0.243 4.076 4.320 -0.002 0.000 0.216 99 A C 1.901 179.468 177.584 -0.028 0.000 1.190 99 A CA 2.018 54.035 52.037 -0.032 0.000 0.617 99 A CB -0.621 18.367 19.000 -0.020 0.000 0.827 99 A HN 0.320 nan 8.150 nan 0.000 0.443 100 D N 0.057 120.443 120.400 -0.024 0.000 2.106 100 D HA -0.141 4.497 4.640 -0.002 0.000 0.191 100 D C 1.749 178.037 176.300 -0.020 0.000 0.997 100 D CA 1.282 55.273 54.000 -0.016 0.000 0.834 100 D CB -0.386 40.409 40.800 -0.009 0.000 0.956 100 D HN 0.408 nan 8.370 nan 0.000 0.448 101 L N -0.119 121.084 121.223 -0.034 0.000 2.551 101 L HA -0.022 4.316 4.340 -0.002 0.000 0.228 101 L C 0.260 177.100 176.870 -0.050 0.000 1.153 101 L CA 0.312 55.127 54.840 -0.040 0.000 0.851 101 L CB -0.329 41.693 42.059 -0.062 0.000 0.959 101 L HN 0.107 nan 8.230 nan 0.000 0.451 102 Q N 0.235 120.006 119.800 -0.048 0.000 2.451 102 Q HA -0.195 4.144 4.340 -0.002 0.000 0.305 102 Q C -0.650 175.310 176.000 -0.067 0.000 1.345 102 Q CA 0.433 56.208 55.803 -0.047 0.000 0.854 102 Q CB -1.737 26.982 28.738 -0.031 0.000 1.162 102 Q HN 0.473 nan 8.270 nan 0.000 0.440 103 L N -0.619 120.547 121.223 -0.096 0.000 2.303 103 L HA 0.347 4.686 4.340 -0.002 0.000 0.266 103 L C 1.366 178.169 176.870 -0.112 0.000 1.011 103 L CA -0.902 53.851 54.840 -0.144 0.000 0.818 103 L CB 1.106 43.023 42.059 -0.236 0.000 1.326 103 L HN 0.039 nan 8.230 nan 0.000 0.435 104 E N 0.628 120.771 120.200 -0.093 0.000 2.447 104 E HA 0.051 4.399 4.350 -0.002 0.000 0.195 104 E C -1.061 175.611 176.600 0.120 0.000 1.028 104 E CA 0.500 56.921 56.400 0.035 0.000 0.876 104 E CB 0.650 30.431 29.700 0.135 0.000 0.885 104 E HN 0.531 nan 8.360 nan 0.000 0.500 105 Y N -2.508 117.733 120.300 -0.099 0.000 2.702 105 Y HA 0.490 5.039 4.550 -0.003 0.000 0.336 105 Y C -1.516 174.293 175.900 -0.152 0.000 1.203 105 Y CA -1.201 56.823 58.100 -0.126 0.000 1.072 105 Y CB 0.480 38.872 38.460 -0.114 0.000 1.327 105 Y HN -0.284 nan 8.280 nan 0.000 0.456 106 L N 2.203 123.351 121.223 -0.124 0.000 2.334 106 L HA 0.450 4.788 4.340 -0.002 0.000 0.270 106 L C 0.140 176.952 176.870 -0.096 0.000 1.018 106 L CA -0.727 53.977 54.840 -0.226 0.000 0.811 106 L CB 1.644 43.562 42.059 -0.235 0.000 1.271 106 L HN 0.851 nan 8.230 nan 0.000 0.443 107 D N 0.764 120.987 120.400 -0.295 0.000 2.201 107 D HA 0.088 4.727 4.640 -0.002 0.000 0.209 107 D C -0.182 175.866 176.300 -0.419 0.000 0.961 107 D CA 1.090 54.809 54.000 -0.469 0.000 0.861 107 D CB 0.863 40.971 40.800 -1.153 0.000 0.997 107 D HN 0.050 nan 8.370 nan 0.000 0.486 108 L N 0.329 121.365 121.223 -0.312 0.000 2.436 108 L HA 0.338 4.676 4.340 -0.002 0.000 0.268 108 L C -1.955 174.984 176.870 0.115 0.000 0.974 108 L CA -0.889 53.936 54.840 -0.024 0.000 0.826 108 L CB 2.188 44.354 42.059 0.179 0.000 1.291 108 L HN -0.205 nan 8.230 nan 0.000 0.406 109 Y N 5.484 125.758 120.300 -0.044 0.000 2.326 109 Y HA 0.694 5.243 4.550 -0.001 0.000 0.331 109 Y C -1.340 174.542 175.900 -0.030 0.000 0.962 109 Y CA -1.356 56.715 58.100 -0.048 0.000 1.167 109 Y CB 1.226 39.641 38.460 -0.075 0.000 1.148 109 Y HN 0.552 nan 8.280 nan 0.000 0.463 110 L N 5.772 126.928 121.223 -0.111 0.000 2.334 110 L HA 0.561 4.899 4.340 -0.002 0.000 0.272 110 L C -0.035 176.659 176.870 -0.293 0.000 1.020 110 L CA -1.039 53.698 54.840 -0.171 0.000 0.812 110 L CB 1.855 43.861 42.059 -0.088 0.000 1.264 110 L HN 0.576 nan 8.230 nan 0.000 0.439 111 M N 1.463 120.974 119.600 -0.148 0.000 2.094 111 M HA 0.147 4.625 4.480 -0.002 0.000 0.348 111 M C 0.980 177.322 176.300 0.070 0.000 1.267 111 M CA -0.086 55.173 55.300 -0.068 0.000 1.125 111 M CB 0.452 33.066 32.600 0.024 0.000 1.527 111 M HN 0.648 nan 8.290 nan 0.000 0.447 112 H N 4.228 123.292 119.070 -0.009 0.000 2.321 112 H HA -0.143 4.411 4.556 -0.003 0.000 0.295 112 H C -0.782 174.455 175.328 -0.152 0.000 1.102 112 H CA 2.024 58.065 56.048 -0.012 0.000 1.266 112 H CB 0.427 30.303 29.762 0.190 0.000 1.363 112 H HN 0.675 nan 8.280 nan 0.000 0.492 113 W N -2.347 118.940 121.300 -0.022 0.000 3.107 113 W HA 0.238 4.895 4.660 -0.005 0.000 0.331 113 W C -1.802 174.574 176.519 -0.239 0.000 1.204 113 W CA -1.890 55.282 57.345 -0.288 0.000 1.184 113 W CB 1.337 30.307 29.460 -0.817 0.000 1.421 113 W HN -0.156 nan 8.180 nan 0.000 0.544 114 P HA -0.079 nan 4.420 nan 0.000 0.222 114 P C -0.320 177.030 177.300 0.083 0.000 1.153 114 P CA 1.290 64.180 63.100 -0.349 0.000 0.798 114 P CB 0.132 31.210 31.700 -1.038 0.000 0.796 115 Y N -0.610 119.614 120.300 -0.125 0.000 2.376 115 Y HA 0.749 5.297 4.550 -0.004 0.000 0.325 115 Y C -0.039 175.595 175.900 -0.443 0.000 1.199 115 Y CA -2.322 55.573 58.100 -0.342 0.000 1.206 115 Y CB 0.445 38.321 38.460 -0.974 0.000 1.229 115 Y HN -0.085 nan 8.280 nan 0.000 0.480 116 A N 2.767 125.412 122.820 -0.292 0.000 2.330 116 A HA 0.764 5.082 4.320 -0.002 0.000 0.329 116 A C -1.425 176.183 177.584 0.039 0.000 1.135 116 A CA -0.671 51.043 52.037 -0.538 0.000 0.817 116 A CB 0.589 19.311 19.000 -0.464 0.000 1.269 116 A HN 0.595 nan 8.150 nan 0.000 0.469 117 F N 0.443 120.198 119.950 -0.325 0.000 2.440 117 F HA 0.344 4.870 4.527 -0.003 0.000 0.328 117 F C 1.043 176.783 175.800 -0.101 0.000 1.070 117 F CA -1.344 56.550 58.000 -0.177 0.000 1.011 117 F CB 0.955 39.783 39.000 -0.286 0.000 1.226 117 F HN 0.771 nan 8.300 nan 0.000 0.491 118 E N 2.586 122.859 120.200 0.121 0.000 2.652 118 E HA -0.118 4.230 4.350 -0.002 0.000 0.255 118 E C 0.305 176.951 176.600 0.076 0.000 0.952 118 E CA -0.334 56.112 56.400 0.077 0.000 0.947 118 E CB 0.368 30.079 29.700 0.018 0.000 0.912 118 E HN 0.566 nan 8.360 nan 0.000 0.489 119 R N 3.295 123.846 120.500 0.085 0.000 2.526 119 R HA 0.031 4.370 4.340 -0.002 0.000 0.319 119 R C -0.020 176.313 176.300 0.055 0.000 0.888 119 R CA 1.192 57.340 56.100 0.080 0.000 1.127 119 R CB -0.293 30.060 30.300 0.088 0.000 0.888 119 R HN 0.679 nan 8.270 nan 0.000 0.410 120 G N 2.583 111.418 108.800 0.058 0.000 2.327 120 G HA2 -0.064 3.894 3.960 -0.002 0.000 0.291 120 G HA3 -0.064 3.894 3.960 -0.002 0.000 0.291 120 G C -0.725 174.213 174.900 0.065 0.000 1.290 120 G CA -0.358 44.772 45.100 0.049 0.000 0.857 120 G HN 0.524 nan 8.290 nan 0.000 0.520 121 D N -0.312 120.120 120.400 0.055 0.000 2.271 121 D HA -0.023 4.616 4.640 -0.002 0.000 0.206 121 D C 0.900 177.241 176.300 0.068 0.000 0.967 121 D CA 0.197 54.233 54.000 0.060 0.000 0.867 121 D CB 0.358 41.185 40.800 0.045 0.000 0.960 121 D HN 0.374 nan 8.370 nan 0.000 0.509 122 N N 2.560 121.300 118.700 0.067 0.000 2.405 122 N HA 0.006 4.745 4.740 -0.002 0.000 0.260 122 N C -1.649 173.921 175.510 0.100 0.000 1.152 122 N CA -1.358 51.739 53.050 0.078 0.000 0.948 122 N CB 1.856 40.385 38.487 0.070 0.000 1.111 122 N HN -0.164 nan 8.380 nan 0.000 0.485 123 P HA -0.116 nan 4.420 nan 0.000 0.220 123 P C -0.467 176.772 177.300 -0.103 0.000 1.144 123 P CA 1.225 64.335 63.100 0.017 0.000 0.800 123 P CB -0.018 31.545 31.700 -0.229 0.000 0.772 124 F N 0.753 120.834 119.950 0.218 0.000 2.622 124 F HA 0.350 4.875 4.527 -0.002 0.000 0.338 124 F C -2.331 173.428 175.800 -0.068 0.000 1.334 124 F CA -2.824 55.231 58.000 0.091 0.000 1.179 124 F CB 0.860 39.917 39.000 0.095 0.000 1.471 124 F HN -0.205 nan 8.300 nan 0.000 0.576 125 P HA 0.139 nan 4.420 nan 0.000 0.269 125 P C -0.519 176.687 177.300 -0.157 0.000 1.263 125 P CA 0.078 63.133 63.100 -0.075 0.000 0.813 125 P CB 0.662 32.309 31.700 -0.088 0.000 0.868 126 K N 2.710 123.054 120.400 -0.092 0.000 2.281 126 K HA 0.415 4.733 4.320 -0.002 0.000 0.242 126 K C 0.221 176.770 176.600 -0.084 0.000 0.971 126 K CA -0.924 55.294 56.287 -0.115 0.000 0.834 126 K CB 1.776 34.231 32.500 -0.076 0.000 1.181 126 K HN 0.306 nan 8.250 nan 0.000 0.435 127 N N 0.282 118.928 118.700 -0.090 0.000 2.476 127 N HA 0.124 4.863 4.740 -0.002 0.000 0.275 127 N C 0.548 176.031 175.510 -0.045 0.000 1.190 127 N CA -0.081 52.932 53.050 -0.061 0.000 0.977 127 N CB 1.510 39.961 38.487 -0.060 0.000 1.200 127 N HN 0.696 nan 8.380 nan 0.000 0.515 128 A N 0.374 123.176 122.820 -0.031 0.000 2.186 128 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 128 A C 0.972 178.542 177.584 -0.024 0.000 1.159 128 A CA 1.505 53.528 52.037 -0.024 0.000 0.680 128 A CB -0.405 18.585 19.000 -0.017 0.000 0.787 128 A HN 0.732 nan 8.150 nan 0.000 0.467 129 D N -2.273 118.110 120.400 -0.027 0.000 2.328 129 D HA 0.271 4.909 4.640 -0.002 0.000 0.221 129 D C 1.137 177.420 176.300 -0.028 0.000 1.072 129 D CA 0.704 54.690 54.000 -0.023 0.000 0.850 129 D CB -0.663 40.125 40.800 -0.020 0.000 0.922 129 D HN 0.701 nan 8.370 nan 0.000 0.516 130 G N -0.363 108.414 108.800 -0.039 0.000 2.159 130 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.256 130 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.256 130 G C 0.379 175.239 174.900 -0.065 0.000 0.977 130 G CA 0.434 45.507 45.100 -0.047 0.000 0.652 130 G HN 0.474 nan 8.290 nan 0.000 0.531 131 T N 1.674 116.184 114.554 -0.073 0.000 2.909 131 T HA 0.555 4.903 4.350 -0.002 0.000 0.289 131 T C 0.899 175.479 174.700 -0.200 0.000 1.005 131 T CA -0.406 61.634 62.100 -0.100 0.000 1.084 131 T CB 0.845 69.678 68.868 -0.057 0.000 0.975 131 T HN 0.171 nan 8.240 nan 0.000 0.509 132 I N 2.109 122.468 120.570 -0.352 0.000 2.529 132 I HA 0.122 4.291 4.170 -0.002 0.000 0.284 132 I C 0.464 176.098 176.117 -0.805 0.000 1.082 132 I CA -0.377 60.514 61.300 -0.682 0.000 1.406 132 I CB 0.575 37.954 38.000 -1.034 0.000 1.405 132 I HN 0.671 nan 8.210 nan 0.000 0.548 133 C N 7.971 126.917 119.300 -0.590 0.000 2.192 133 C HA 0.297 4.755 4.460 -0.002 0.000 0.337 133 C C 0.508 175.284 174.990 -0.357 0.000 1.103 133 C CA -0.573 58.232 59.018 -0.356 0.000 1.581 133 C CB -1.771 25.855 27.740 -0.190 0.000 2.070 133 C HN 0.471 nan 8.230 nan 0.000 0.485 134 Y N 0.991 121.292 120.300 0.001 0.000 2.230 134 Y HA 0.446 4.996 4.550 -0.000 0.000 0.354 134 Y C 0.848 176.822 175.900 0.123 0.000 1.343 134 Y CA 0.255 58.430 58.100 0.125 0.000 1.693 134 Y CB 0.468 39.072 38.460 0.240 0.000 1.553 134 Y HN 0.446 nan 8.280 nan 0.000 0.599 135 D N -2.010 118.621 120.400 0.386 0.000 2.596 135 D HA 0.249 4.888 4.640 -0.002 0.000 0.234 135 D C -0.368 176.099 176.300 0.277 0.000 1.181 135 D CA -0.363 53.786 54.000 0.247 0.000 0.856 135 D CB 1.777 42.681 40.800 0.173 0.000 1.498 135 D HN 0.393 nan 8.370 nan 0.000 0.446 136 S N -0.663 115.147 115.700 0.182 0.000 2.557 136 S HA 0.114 4.583 4.470 -0.002 0.000 0.223 136 S C 0.374 175.064 174.600 0.150 0.000 0.969 136 S CA -0.328 57.962 58.200 0.149 0.000 0.927 136 S CB -0.380 62.866 63.200 0.077 0.000 0.806 136 S HN 0.377 nan 8.310 nan 0.000 0.489 137 T N 3.087 117.739 114.554 0.163 0.000 2.908 137 T HA 0.045 4.394 4.350 -0.002 0.000 0.301 137 T C -0.123 174.675 174.700 0.163 0.000 1.019 137 T CA 0.330 62.519 62.100 0.148 0.000 1.152 137 T CB -0.017 68.952 68.868 0.169 0.000 0.966 137 T HN 0.567 nan 8.240 nan 0.000 0.540 138 H N 1.882 120.965 119.070 0.021 0.000 2.525 138 H HA 0.264 4.820 4.556 0.000 0.000 0.339 138 H C 0.968 176.273 175.328 -0.037 0.000 1.109 138 H CA -0.747 55.246 56.048 -0.092 0.000 1.352 138 H CB 0.450 30.099 29.762 -0.188 0.000 1.461 138 H HN 0.731 nan 8.280 nan 0.000 0.533 139 Y N 2.174 122.364 120.300 -0.183 0.000 2.403 139 Y HA -0.073 4.474 4.550 -0.006 0.000 0.291 139 Y C 1.619 177.658 175.900 0.231 0.000 1.143 139 Y CA 0.719 58.841 58.100 0.036 0.000 1.257 139 Y CB -0.473 38.045 38.460 0.098 0.000 0.984 139 Y HN 0.458 nan 8.280 nan 0.000 0.550 140 K N 0.653 121.320 120.400 0.445 0.000 2.217 140 K HA -0.116 4.203 4.320 -0.002 0.000 0.202 140 K C 1.768 178.558 176.600 0.317 0.000 1.051 140 K CA 1.445 57.995 56.287 0.439 0.000 0.952 140 K CB -0.072 32.604 32.500 0.294 0.000 0.736 140 K HN 0.544 nan 8.250 nan 0.000 0.453 141 E N -0.108 120.233 120.200 0.235 0.000 2.046 141 E HA -0.103 4.245 4.350 -0.002 0.000 0.190 141 E C 1.893 178.563 176.600 0.116 0.000 0.982 141 E CA 1.442 57.922 56.400 0.132 0.000 0.800 141 E CB 0.025 29.773 29.700 0.079 0.000 0.756 141 E HN 0.222 nan 8.360 nan 0.000 0.449 142 T N 0.955 115.582 114.554 0.121 0.000 2.867 142 T HA -0.170 4.179 4.350 -0.002 0.000 0.268 142 T C 1.288 176.038 174.700 0.083 0.000 1.057 142 T CA 0.651 62.781 62.100 0.050 0.000 1.136 142 T CB -0.295 68.523 68.868 -0.083 0.000 0.874 142 T HN 0.373 nan 8.240 nan 0.000 0.466 143 W N 2.859 124.172 121.300 0.022 0.000 2.333 143 W HA -0.172 4.490 4.660 0.003 0.000 0.316 143 W C 1.768 178.297 176.519 0.016 0.000 1.215 143 W CA 1.269 58.625 57.345 0.017 0.000 1.278 143 W CB -0.162 29.337 29.460 0.065 0.000 1.154 143 W HN 0.169 nan 8.180 nan 0.000 0.486 144 K N 0.195 120.685 120.400 0.150 0.000 2.103 144 K HA -0.174 4.145 4.320 -0.002 0.000 0.207 144 K C 2.106 178.675 176.600 -0.052 0.000 1.048 144 K CA 1.549 57.864 56.287 0.047 0.000 0.930 144 K CB -0.949 31.607 32.500 0.092 0.000 0.716 144 K HN 0.186 nan 8.250 nan 0.000 0.444 145 A N 1.643 124.437 122.820 -0.044 0.000 1.930 145 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 145 A C 2.297 179.820 177.584 -0.103 0.000 1.175 145 A CA 0.927 52.937 52.037 -0.045 0.000 0.627 145 A CB -0.544 18.453 19.000 -0.004 0.000 0.815 145 A HN 0.151 nan 8.150 nan 0.000 0.443 146 L N -0.508 120.587 121.223 -0.215 0.000 2.083 146 L HA -0.224 4.115 4.340 -0.002 0.000 0.209 146 L C 2.543 179.235 176.870 -0.297 0.000 1.083 146 L CA 1.635 56.299 54.840 -0.292 0.000 0.752 146 L CB -0.646 41.067 42.059 -0.577 0.000 0.899 146 L HN 0.486 nan 8.230 nan 0.000 0.433 147 E N 0.255 120.240 120.200 -0.358 0.000 2.118 147 E HA -0.246 4.102 4.350 -0.002 0.000 0.195 147 E C 2.284 178.815 176.600 -0.116 0.000 0.992 147 E CA 1.142 57.402 56.400 -0.233 0.000 0.804 147 E CB -0.228 29.372 29.700 -0.167 0.000 0.741 147 E HN 0.524 nan 8.360 nan 0.000 0.458 148 A N 1.267 124.034 122.820 -0.087 0.000 2.024 148 A HA -0.174 4.144 4.320 -0.002 0.000 0.220 148 A C 2.167 179.725 177.584 -0.043 0.000 1.164 148 A CA 1.036 53.045 52.037 -0.047 0.000 0.643 148 A CB -0.579 18.405 19.000 -0.027 0.000 0.806 148 A HN 0.141 nan 8.150 nan 0.000 0.451 149 L N -0.552 120.640 121.223 -0.052 0.000 2.017 149 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 149 L C 2.696 179.540 176.870 -0.043 0.000 1.073 149 L CA 1.545 56.363 54.840 -0.037 0.000 0.745 149 L CB -0.811 41.242 42.059 -0.010 0.000 0.894 149 L HN 0.419 nan 8.230 nan 0.000 0.432 150 V N -0.607 119.274 119.914 -0.056 0.000 2.427 150 V HA -0.159 3.960 4.120 -0.002 0.000 0.248 150 V C 2.542 178.610 176.094 -0.043 0.000 1.051 150 V CA 1.671 63.942 62.300 -0.049 0.000 1.048 150 V CB -0.378 31.416 31.823 -0.048 0.000 0.666 150 V HN 0.310 nan 8.190 nan 0.000 0.456 151 A N 0.332 123.128 122.820 -0.040 0.000 1.877 151 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 151 A C 2.258 179.823 177.584 -0.032 0.000 1.186 151 A CA 2.088 54.106 52.037 -0.031 0.000 0.620 151 A CB -0.649 18.335 19.000 -0.025 0.000 0.822 151 A HN 0.611 nan 8.150 nan 0.000 0.443 152 K N -1.495 118.886 120.400 -0.032 0.000 2.362 152 K HA 0.109 4.428 4.320 -0.002 0.000 0.200 152 K C 0.945 177.523 176.600 -0.036 0.000 1.046 152 K CA 0.577 56.846 56.287 -0.029 0.000 0.952 152 K CB -0.213 32.272 32.500 -0.024 0.000 0.753 152 K HN 0.769 nan 8.250 nan 0.000 0.466 153 G N 0.915 109.688 108.800 -0.045 0.000 2.171 153 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.238 153 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.238 153 G C 0.374 175.248 174.900 -0.042 0.000 1.039 153 G CA -0.039 45.024 45.100 -0.060 0.000 0.759 153 G HN 0.231 nan 8.290 nan 0.000 0.501 154 L N -1.087 120.117 121.223 -0.032 0.000 2.554 154 L HA 0.512 4.850 4.340 -0.002 0.000 0.225 154 L C 1.109 177.967 176.870 -0.020 0.000 1.104 154 L CA 0.663 55.490 54.840 -0.022 0.000 0.866 154 L CB 0.759 42.785 42.059 -0.055 0.000 1.047 154 L HN 0.455 nan 8.230 nan 0.000 0.468 155 V N -2.008 117.892 119.914 -0.024 0.000 3.012 155 V HA 0.232 4.350 4.120 -0.002 0.000 0.307 155 V C -0.151 175.931 176.094 -0.020 0.000 1.166 155 V CA -0.452 61.837 62.300 -0.018 0.000 0.974 155 V CB 2.339 34.139 31.823 -0.038 0.000 1.040 155 V HN 0.157 nan 8.190 nan 0.000 0.428 156 Q N 3.360 123.147 119.800 -0.021 0.000 2.250 156 Q HA 0.522 4.860 4.340 -0.002 0.000 0.200 156 Q C 0.613 176.586 176.000 -0.045 0.000 0.941 156 Q CA 1.109 56.879 55.803 -0.055 0.000 0.872 156 Q CB 0.984 29.674 28.738 -0.079 0.000 0.965 156 Q HN 1.031 nan 8.270 nan 0.000 0.480 157 A N 0.471 123.273 122.820 -0.031 0.000 2.539 157 A HA 0.667 4.985 4.320 -0.002 0.000 0.296 157 A C -1.440 176.163 177.584 0.032 0.000 1.073 157 A CA -0.683 51.351 52.037 -0.004 0.000 0.700 157 A CB 1.244 20.235 19.000 -0.014 0.000 1.296 157 A HN 0.142 nan 8.150 nan 0.000 0.405 158 L N 1.122 122.374 121.223 0.048 0.000 2.331 158 L HA 0.816 5.155 4.340 -0.002 0.000 0.275 158 L C 0.687 177.652 176.870 0.159 0.000 1.022 158 L CA -0.521 54.334 54.840 0.025 0.000 0.812 158 L CB 2.134 44.054 42.059 -0.232 0.000 1.257 158 L HN 0.913 nan 8.230 nan 0.000 0.435 159 G N 1.722 110.598 108.800 0.127 0.000 2.725 159 G HA2 0.779 4.738 3.960 -0.002 0.000 0.288 159 G HA3 0.779 4.738 3.960 -0.002 0.000 0.288 159 G C -1.537 173.388 174.900 0.041 0.000 1.399 159 G CA -0.673 44.494 45.100 0.112 0.000 0.859 159 G HN 0.363 nan 8.290 nan 0.000 0.479 160 L N 0.183 121.341 121.223 -0.109 0.000 2.354 160 L HA 0.772 5.111 4.340 -0.002 0.000 0.269 160 L C -0.027 176.789 176.870 -0.090 0.000 1.005 160 L CA -0.947 53.709 54.840 -0.307 0.000 0.819 160 L CB 2.324 43.882 42.059 -0.835 0.000 1.311 160 L HN 0.513 nan 8.230 nan 0.000 0.423 161 S N 1.719 117.448 115.700 0.048 0.000 2.594 161 S HA 0.429 4.898 4.470 -0.002 0.000 0.296 161 S C -0.307 174.317 174.600 0.039 0.000 1.124 161 S CA -0.507 57.709 58.200 0.027 0.000 1.011 161 S CB 0.593 63.738 63.200 -0.091 0.000 1.016 161 S HN 0.766 nan 8.310 nan 0.000 0.485 162 N N 1.771 120.471 118.700 -0.001 0.000 2.758 162 N HA -0.153 4.585 4.740 -0.002 0.000 0.248 162 N C -1.338 174.163 175.510 -0.014 0.000 1.076 162 N CA 0.850 53.863 53.050 -0.061 0.000 0.696 162 N CB -1.574 36.540 38.487 -0.622 0.000 0.979 162 N HN 0.503 nan 8.380 nan 0.000 0.550 163 F N 1.366 121.242 119.950 -0.123 0.000 2.443 163 F HA 0.339 4.862 4.527 -0.006 0.000 0.335 163 F C 1.272 176.994 175.800 -0.130 0.000 1.104 163 F CA -0.994 56.901 58.000 -0.175 0.000 1.013 163 F CB 0.892 39.743 39.000 -0.247 0.000 1.136 163 F HN 0.043 nan 8.300 nan 0.000 0.470 164 N N 0.534 119.210 118.700 -0.041 0.000 2.379 164 N HA 0.058 4.797 4.740 -0.002 0.000 0.260 164 N C 0.835 176.256 175.510 -0.149 0.000 1.254 164 N CA 0.207 53.211 53.050 -0.078 0.000 0.958 164 N CB 0.750 39.164 38.487 -0.122 0.000 1.208 164 N HN 0.577 nan 8.380 nan 0.000 0.532 165 S N 0.198 115.711 115.700 -0.311 0.000 2.359 165 S HA -0.237 4.232 4.470 -0.002 0.000 0.224 165 S C 1.838 176.216 174.600 -0.371 0.000 1.035 165 S CA 1.083 58.937 58.200 -0.576 0.000 1.018 165 S CB -0.495 62.165 63.200 -0.901 0.000 0.876 165 S HN 0.721 nan 8.310 nan 0.000 0.448 166 R N 1.344 121.694 120.500 -0.249 0.000 2.083 166 R HA -0.171 4.168 4.340 -0.002 0.000 0.237 166 R C 2.632 178.921 176.300 -0.019 0.000 1.137 166 R CA 1.910 57.947 56.100 -0.105 0.000 0.951 166 R CB -0.442 29.804 30.300 -0.090 0.000 0.851 166 R HN 0.590 nan 8.270 nan 0.000 0.434 167 Q N 0.149 119.933 119.800 -0.027 0.000 2.077 167 Q HA -0.191 4.147 4.340 -0.002 0.000 0.206 167 Q C 2.245 178.257 176.000 0.019 0.000 0.989 167 Q CA 2.119 57.932 55.803 0.016 0.000 0.853 167 Q CB -0.189 28.475 28.738 -0.123 0.000 0.907 167 Q HN 0.454 nan 8.270 nan 0.000 0.418 168 I N 0.964 121.523 120.570 -0.018 0.000 2.163 168 I HA -0.299 3.870 4.170 -0.002 0.000 0.243 168 I C 1.589 177.663 176.117 -0.073 0.000 1.085 168 I CA 1.129 62.364 61.300 -0.109 0.000 1.347 168 I CB -0.361 37.607 38.000 -0.054 0.000 1.044 168 I HN 0.182 nan 8.210 nan 0.000 0.408 169 D N 0.499 120.909 120.400 0.015 0.000 2.144 169 D HA -0.195 4.444 4.640 -0.002 0.000 0.200 169 D C 1.759 178.075 176.300 0.027 0.000 0.978 169 D CA 1.278 55.303 54.000 0.042 0.000 0.833 169 D CB -0.418 40.434 40.800 0.087 0.000 0.961 169 D HN 0.299 nan 8.370 nan 0.000 0.470 170 D N 0.592 121.038 120.400 0.077 0.000 2.104 170 D HA -0.139 4.500 4.640 -0.002 0.000 0.194 170 D C 2.114 178.490 176.300 0.125 0.000 0.994 170 D CA 0.617 54.712 54.000 0.157 0.000 0.830 170 D CB -0.190 40.820 40.800 0.350 0.000 0.959 170 D HN 0.253 nan 8.370 nan 0.000 0.452 171 I N -0.351 120.247 120.570 0.047 0.000 2.226 171 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 171 I C 2.083 178.046 176.117 -0.257 0.000 1.100 171 I CA 1.044 62.234 61.300 -0.183 0.000 1.374 171 I CB -0.221 37.411 38.000 -0.612 0.000 1.057 171 I HN 0.081 nan 8.210 nan 0.000 0.413 172 L N 1.369 122.467 121.223 -0.209 0.000 2.079 172 L HA -0.224 4.114 4.340 -0.002 0.000 0.210 172 L C 2.831 179.663 176.870 -0.063 0.000 1.081 172 L CA 1.883 56.638 54.840 -0.141 0.000 0.752 172 L CB -0.547 41.451 42.059 -0.102 0.000 0.896 172 L HN 0.474 nan 8.230 nan 0.000 0.433 173 S N -2.004 113.678 115.700 -0.031 0.000 2.547 173 S HA -0.097 4.371 4.470 -0.002 0.000 0.235 173 S C 1.490 176.093 174.600 0.005 0.000 0.980 173 S CA 0.916 59.112 58.200 -0.007 0.000 0.941 173 S CB 0.186 63.389 63.200 0.006 0.000 0.763 173 S HN 0.297 nan 8.310 nan 0.000 0.532 174 V N 0.078 119.998 119.914 0.010 0.000 3.572 174 V HA 0.537 4.655 4.120 -0.002 0.000 0.260 174 V C 0.961 177.108 176.094 0.088 0.000 1.324 174 V CA 0.318 62.646 62.300 0.046 0.000 1.068 174 V CB -0.014 31.848 31.823 0.065 0.000 0.837 174 V HN 0.625 nan 8.190 nan 0.000 0.450 175 A N 0.158 123.026 122.820 0.079 0.000 2.498 175 A HA 0.392 4.711 4.320 -0.002 0.000 0.239 175 A C 1.319 178.993 177.584 0.151 0.000 1.068 175 A CA 0.981 53.135 52.037 0.194 0.000 0.766 175 A CB 0.514 19.610 19.000 0.160 0.000 1.003 175 A HN 0.455 nan 8.150 nan 0.000 0.497 176 S N 0.253 116.063 115.700 0.183 0.000 2.499 176 S HA 0.118 4.587 4.470 -0.002 0.000 0.225 176 S C 0.372 175.041 174.600 0.114 0.000 1.050 176 S CA 0.299 58.564 58.200 0.108 0.000 0.928 176 S CB 0.294 63.542 63.200 0.080 0.000 0.803 176 S HN 0.532 nan 8.310 nan 0.000 0.506 177 V N 3.846 123.871 119.914 0.185 0.000 2.347 177 V HA 0.367 4.485 4.120 -0.002 0.000 0.280 177 V C -0.011 176.262 176.094 0.299 0.000 1.021 177 V CA -0.720 61.697 62.300 0.195 0.000 0.847 177 V CB 1.099 33.000 31.823 0.129 0.000 0.990 177 V HN 0.238 nan 8.190 nan 0.000 0.444 178 R N 5.861 126.461 120.500 0.166 0.000 2.389 178 R HA 0.275 4.614 4.340 -0.002 0.000 0.295 178 R C -2.403 174.073 176.300 0.294 0.000 1.075 178 R CA -1.569 54.584 56.100 0.087 0.000 1.005 178 R CB 0.736 30.884 30.300 -0.254 0.000 0.987 178 R HN 0.436 nan 8.270 nan 0.000 0.452 179 P HA -0.053 nan 4.420 nan 0.000 0.264 179 P C -0.214 177.266 177.300 0.299 0.000 1.193 179 P CA 0.329 63.617 63.100 0.313 0.000 0.763 179 P CB 0.938 32.636 31.700 -0.004 0.000 0.810 180 A N 4.028 127.019 122.820 0.285 0.000 1.911 180 A HA 0.141 4.459 4.320 -0.002 0.000 0.212 180 A C 0.849 178.503 177.584 0.117 0.000 1.189 180 A CA 1.214 53.366 52.037 0.192 0.000 0.639 180 A CB -0.179 18.799 19.000 -0.038 0.000 0.839 180 A HN 0.428 nan 8.150 nan 0.000 0.449 181 V N -0.486 119.481 119.914 0.088 0.000 2.960 181 V HA 0.581 4.700 4.120 -0.002 0.000 0.315 181 V C -0.978 175.129 176.094 0.022 0.000 1.087 181 V CA -0.686 61.647 62.300 0.055 0.000 0.982 181 V CB 1.731 33.596 31.823 0.069 0.000 1.039 181 V HN 0.415 nan 8.190 nan 0.000 0.437 182 L N 2.664 123.895 121.223 0.014 0.000 2.372 182 L HA 0.571 4.909 4.340 -0.002 0.000 0.274 182 L C -0.540 176.344 176.870 0.023 0.000 0.988 182 L CA 0.086 54.924 54.840 -0.002 0.000 0.833 182 L CB 1.596 43.654 42.059 -0.002 0.000 1.236 182 L HN 0.798 nan 8.230 nan 0.000 0.410 183 Q N 4.478 124.300 119.800 0.038 0.000 2.347 183 Q HA 0.717 5.055 4.340 -0.002 0.000 0.262 183 Q C -1.158 174.897 176.000 0.092 0.000 0.980 183 Q CA -0.585 55.267 55.803 0.083 0.000 0.867 183 Q CB 1.461 30.265 28.738 0.111 0.000 1.242 183 Q HN 0.717 nan 8.270 nan 0.000 0.453 184 V N -0.027 119.871 119.914 -0.026 0.000 3.165 184 V HA 0.529 4.648 4.120 -0.002 0.000 0.309 184 V C -0.764 174.851 176.094 -0.799 0.000 1.267 184 V CA -1.205 60.954 62.300 -0.235 0.000 1.067 184 V CB 1.745 33.497 31.823 -0.118 0.000 1.082 184 V HN 0.788 nan 8.190 nan 0.000 0.451 185 E N -0.088 119.558 120.200 -0.924 0.000 2.257 185 E HA 0.439 4.788 4.350 -0.002 0.000 0.278 185 E C -1.214 175.144 176.600 -0.403 0.000 1.049 185 E CA -0.155 55.744 56.400 -0.836 0.000 0.876 185 E CB 0.893 30.343 29.700 -0.416 0.000 1.035 185 E HN 0.911 nan 8.360 nan 0.000 0.419 186 C N 7.102 126.250 119.300 -0.254 0.000 2.701 186 C HA 0.600 5.059 4.460 -0.002 0.000 0.336 186 C C -1.322 173.686 174.990 0.031 0.000 1.123 186 C CA -0.270 58.653 59.018 -0.159 0.000 1.326 186 C CB 0.733 28.429 27.740 -0.074 0.000 1.833 186 C HN 1.013 nan 8.230 nan 0.000 0.473 187 H N 2.417 121.612 119.070 0.208 0.000 2.917 187 H HA 0.320 4.875 4.556 -0.001 0.000 0.299 187 H C -2.809 172.599 175.328 0.134 0.000 1.418 187 H CA -1.020 55.157 56.048 0.214 0.000 1.138 187 H CB 0.431 30.259 29.762 0.111 0.000 1.830 187 H HN 0.142 nan 8.280 nan 0.000 0.514 188 P HA -0.119 nan 4.420 nan 0.000 0.221 188 P C 0.828 178.211 177.300 0.137 0.000 1.145 188 P CA 1.355 64.268 63.100 -0.311 0.000 0.795 188 P CB -0.097 31.174 31.700 -0.715 0.000 0.775 189 Y N -1.638 118.876 120.300 0.356 0.000 2.517 189 Y HA 0.251 4.799 4.550 -0.003 0.000 0.281 189 Y C 1.283 177.301 175.900 0.196 0.000 1.125 189 Y CA -0.249 58.049 58.100 0.331 0.000 1.283 189 Y CB -0.242 38.488 38.460 0.449 0.000 1.042 189 Y HN -0.128 nan 8.280 nan 0.000 0.547 190 L N -0.401 120.885 121.223 0.104 0.000 2.502 190 L HA 0.556 4.895 4.340 -0.002 0.000 0.249 190 L C 0.895 177.708 176.870 -0.095 0.000 1.446 190 L CA -0.270 54.493 54.840 -0.128 0.000 0.887 190 L CB 0.279 42.101 42.059 -0.394 0.000 1.126 190 L HN -0.039 nan 8.230 nan 0.000 0.509 191 A N 0.867 123.740 122.820 0.089 0.000 2.070 191 A HA -0.076 4.242 4.320 -0.002 0.000 0.220 191 A C 1.104 178.741 177.584 0.088 0.000 1.159 191 A CA 0.872 53.039 52.037 0.218 0.000 0.656 191 A CB -0.306 18.882 19.000 0.313 0.000 0.800 191 A HN 0.733 nan 8.150 nan 0.000 0.453 192 Q N -0.872 118.935 119.800 0.012 0.000 2.453 192 Q HA -0.232 4.106 4.340 -0.002 0.000 0.294 192 Q C 0.205 176.190 176.000 -0.025 0.000 1.295 192 Q CA 0.835 56.628 55.803 -0.017 0.000 0.853 192 Q CB -2.128 26.590 28.738 -0.032 0.000 1.193 192 Q HN 0.777 nan 8.270 nan 0.000 0.461 193 N N 0.705 119.385 118.700 -0.033 0.000 2.223 193 N HA -0.127 4.612 4.740 -0.002 0.000 0.185 193 N C 1.416 176.861 175.510 -0.107 0.000 1.016 193 N CA 1.523 54.542 53.050 -0.052 0.000 0.863 193 N CB 0.182 38.652 38.487 -0.028 0.000 0.983 193 N HN 0.466 nan 8.380 nan 0.000 0.429 194 E N 0.342 120.407 120.200 -0.226 0.000 2.076 194 E HA -0.034 4.315 4.350 -0.002 0.000 0.190 194 E C 1.784 178.302 176.600 -0.136 0.000 0.979 194 E CA 0.274 56.418 56.400 -0.426 0.000 0.807 194 E CB -0.183 28.734 29.700 -1.305 0.000 0.761 194 E HN 0.085 nan 8.360 nan 0.000 0.454 195 L N 0.626 121.860 121.223 0.019 0.000 2.093 195 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 195 L C 1.826 178.774 176.870 0.130 0.000 1.085 195 L CA 1.448 56.406 54.840 0.197 0.000 0.755 195 L CB -0.182 41.980 42.059 0.173 0.000 0.904 195 L HN 0.161 nan 8.230 nan 0.000 0.435 196 I N -0.788 119.811 120.570 0.048 0.000 2.252 196 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 196 I C 2.515 178.652 176.117 0.033 0.000 1.102 196 I CA 1.065 62.378 61.300 0.022 0.000 1.385 196 I CB -0.536 37.448 38.000 -0.028 0.000 1.064 196 I HN 0.305 nan 8.210 nan 0.000 0.414 197 A N -0.005 122.833 122.820 0.031 0.000 1.930 197 A HA -0.275 4.044 4.320 -0.002 0.000 0.217 197 A C 2.344 179.964 177.584 0.060 0.000 1.175 197 A CA 1.659 53.711 52.037 0.025 0.000 0.627 197 A CB -0.952 18.050 19.000 0.003 0.000 0.815 197 A HN 0.511 nan 8.150 nan 0.000 0.443 198 H N -0.515 118.585 119.070 0.050 0.000 2.321 198 H HA -0.142 4.410 4.556 -0.006 0.000 0.300 198 H C 2.107 177.456 175.328 0.034 0.000 1.087 198 H CA 2.015 58.108 56.048 0.075 0.000 1.319 198 H CB -0.504 29.353 29.762 0.158 0.000 1.379 198 H HN 0.441 nan 8.280 nan 0.000 0.501 199 C N 0.979 120.400 119.300 0.202 0.000 2.425 199 C HA -0.118 4.340 4.460 -0.002 0.000 0.277 199 C C 2.967 177.959 174.990 0.004 0.000 1.280 199 C CA 1.306 60.393 59.018 0.115 0.000 1.744 199 C CB -0.861 26.933 27.740 0.091 0.000 1.989 199 C HN 0.664 nan 8.230 nan 0.000 0.491 200 Q N 0.320 120.115 119.800 -0.009 0.000 2.020 200 Q HA -0.144 4.194 4.340 -0.002 0.000 0.202 200 Q C 2.339 178.302 176.000 -0.061 0.000 0.982 200 Q CA 1.805 57.590 55.803 -0.030 0.000 0.838 200 Q CB -0.264 28.458 28.738 -0.025 0.000 0.899 200 Q HN 0.671 nan 8.270 nan 0.000 0.423 201 A N 0.584 123.345 122.820 -0.099 0.000 2.019 201 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 201 A C 1.821 179.312 177.584 -0.156 0.000 1.164 201 A CA 1.184 53.142 52.037 -0.131 0.000 0.644 201 A CB -0.243 18.648 19.000 -0.182 0.000 0.805 201 A HN 0.228 nan 8.150 nan 0.000 0.449 202 R N -1.787 118.603 120.500 -0.184 0.000 2.254 202 R HA 0.179 4.517 4.340 -0.002 0.000 0.195 202 R C 1.231 177.480 176.300 -0.085 0.000 0.957 202 R CA 0.832 56.841 56.100 -0.152 0.000 1.024 202 R CB -0.438 29.758 30.300 -0.173 0.000 0.952 202 R HN 0.895 nan 8.270 nan 0.000 0.484 203 G N 1.158 109.926 108.800 -0.052 0.000 2.131 203 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.201 203 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.201 203 G C -0.411 174.512 174.900 0.038 0.000 1.000 203 G CA -0.364 44.726 45.100 -0.018 0.000 0.680 203 G HN 0.112 nan 8.290 nan 0.000 0.514 204 L N 0.989 122.230 121.223 0.030 0.000 2.325 204 L HA 0.663 5.002 4.340 -0.002 0.000 0.278 204 L C 0.271 177.163 176.870 0.036 0.000 1.023 204 L CA -0.850 54.022 54.840 0.052 0.000 0.811 204 L CB 1.388 43.466 42.059 0.033 0.000 1.249 204 L HN 0.063 nan 8.230 nan 0.000 0.431 205 E N 1.755 121.976 120.200 0.036 0.000 2.283 205 E HA 0.449 4.797 4.350 -0.002 0.000 0.271 205 E C -0.980 175.625 176.600 0.009 0.000 1.031 205 E CA -0.559 55.846 56.400 0.009 0.000 0.868 205 E CB 2.129 31.825 29.700 -0.008 0.000 1.094 205 E HN 0.173 nan 8.360 nan 0.000 0.401 206 V N 1.888 121.799 119.914 -0.004 0.000 2.398 206 V HA 0.307 4.425 4.120 -0.002 0.000 0.286 206 V C 0.027 176.121 176.094 0.001 0.000 1.026 206 V CA -0.603 61.695 62.300 -0.003 0.000 0.868 206 V CB 1.642 33.455 31.823 -0.017 0.000 0.982 206 V HN 0.571 nan 8.190 nan 0.000 0.443 207 T N 4.307 118.876 114.554 0.024 0.000 2.770 207 T HA 0.663 5.011 4.350 -0.002 0.000 0.283 207 T C 0.098 174.829 174.700 0.052 0.000 0.988 207 T CA -0.246 61.886 62.100 0.054 0.000 0.957 207 T CB 1.486 70.414 68.868 0.099 0.000 0.930 207 T HN 0.910 nan 8.240 nan 0.000 0.443 208 A N 3.630 126.479 122.820 0.048 0.000 2.301 208 A HA 0.708 5.026 4.320 -0.002 0.000 0.298 208 A C -0.679 176.985 177.584 0.133 0.000 1.185 208 A CA -0.672 51.382 52.037 0.028 0.000 0.830 208 A CB 0.068 19.090 19.000 0.036 0.000 1.112 208 A HN 0.852 nan 8.150 nan 0.000 0.508 209 Y N 0.131 120.498 120.300 0.111 0.000 2.468 209 Y HA 0.601 5.150 4.550 -0.003 0.000 0.342 209 Y C 0.285 176.340 175.900 0.258 0.000 1.021 209 Y CA -1.312 56.881 58.100 0.155 0.000 1.079 209 Y CB 1.018 39.518 38.460 0.068 0.000 1.226 209 Y HN 0.855 nan 8.280 nan 0.000 0.460 210 S N 2.287 118.343 115.700 0.594 0.000 3.797 210 S HA -0.121 4.348 4.470 -0.002 0.000 0.374 210 S C -2.125 172.688 174.600 0.354 0.000 0.970 210 S CA 0.504 59.001 58.200 0.495 0.000 1.177 210 S CB -1.321 62.262 63.200 0.639 0.000 0.891 210 S HN 0.828 nan 8.310 nan 0.000 0.491 211 P HA 0.049 nan 4.420 nan 0.000 0.223 211 P C 0.831 178.223 177.300 0.154 0.000 1.151 211 P CA 0.722 63.960 63.100 0.230 0.000 0.787 211 P CB 0.025 31.834 31.700 0.182 0.000 0.788 212 L N -1.657 119.607 121.223 0.067 0.000 2.728 212 L HA 0.361 4.700 4.340 -0.002 0.000 0.235 212 L C 1.219 177.970 176.870 -0.198 0.000 1.197 212 L CA -0.404 54.405 54.840 -0.052 0.000 0.992 212 L CB -1.164 40.869 42.059 -0.044 0.000 1.263 212 L HN -0.015 nan 8.230 nan 0.000 0.484 227 L N 4.178 125.334 121.223 -0.112 0.000 2.141 227 L HA 0.097 4.436 4.340 -0.002 0.000 0.209 227 L C 1.786 178.530 176.870 -0.210 0.000 1.094 227 L CA 1.998 56.633 54.840 -0.341 0.000 0.763 227 L CB -0.292 41.432 42.059 -0.557 0.000 0.908 227 L HN 0.745 nan 8.230 nan 0.000 0.437 228 L N -0.929 120.208 121.223 -0.145 0.000 2.291 228 L HA -0.093 4.246 4.340 -0.002 0.000 0.214 228 L C 1.172 178.004 176.870 -0.063 0.000 1.120 228 L CA 0.647 55.428 54.840 -0.098 0.000 0.799 228 L CB -0.244 41.766 42.059 -0.083 0.000 0.925 228 L HN 0.222 nan 8.230 nan 0.000 0.446 229 E N 0.024 120.197 120.200 -0.045 0.000 2.336 229 E HA 0.061 4.410 4.350 -0.002 0.000 0.214 229 E C -0.285 176.314 176.600 -0.002 0.000 1.144 229 E CA -0.087 56.302 56.400 -0.017 0.000 1.294 229 E CB 0.191 29.889 29.700 -0.004 0.000 1.263 229 E HN 0.141 nan 8.360 nan 0.000 0.439 230 E N 0.786 120.974 120.200 -0.020 0.000 2.174 230 E HA 0.093 4.441 4.350 -0.002 0.000 0.282 230 E C -1.713 174.876 176.600 -0.018 0.000 0.992 230 E CA -2.366 54.031 56.400 -0.006 0.000 0.803 230 E CB 1.340 31.021 29.700 -0.033 0.000 1.090 230 E HN 0.017 nan 8.360 nan 0.000 0.396 231 P HA -0.214 nan 4.420 nan 0.000 0.216 231 P C 1.524 178.812 177.300 -0.021 0.000 1.154 231 P CA 0.851 63.946 63.100 -0.009 0.000 0.865 231 P CB 0.243 31.942 31.700 -0.003 0.000 0.789 232 V N 0.620 120.513 119.914 -0.035 0.000 2.332 232 V HA -0.194 3.925 4.120 -0.002 0.000 0.248 232 V C 2.490 178.537 176.094 -0.077 0.000 1.055 232 V CA 2.463 64.728 62.300 -0.059 0.000 1.038 232 V CB -0.998 30.776 31.823 -0.081 0.000 0.651 232 V HN 0.074 nan 8.190 nan 0.000 0.450 233 V N -0.997 118.867 119.914 -0.083 0.000 2.667 233 V HA -0.095 4.023 4.120 -0.002 0.000 0.252 233 V C 2.192 178.273 176.094 -0.021 0.000 1.065 233 V CA 2.128 64.383 62.300 -0.075 0.000 1.083 233 V CB -0.654 31.111 31.823 -0.095 0.000 0.692 233 V HN 0.508 nan 8.190 nan 0.000 0.468 234 L N 0.766 121.978 121.223 -0.018 0.000 2.240 234 L HA 0.159 4.498 4.340 -0.002 0.000 0.211 234 L C 2.954 179.832 176.870 0.013 0.000 1.106 234 L CA 1.301 56.141 54.840 -0.001 0.000 0.793 234 L CB -0.819 41.236 42.059 -0.007 0.000 0.927 234 L HN 0.400 nan 8.230 nan 0.000 0.446 235 A N 0.287 123.112 122.820 0.008 0.000 1.897 235 A HA -0.073 4.246 4.320 -0.002 0.000 0.215 235 A C 2.241 179.862 177.584 0.063 0.000 1.181 235 A CA 1.086 53.135 52.037 0.020 0.000 0.620 235 A CB -0.558 18.445 19.000 0.006 0.000 0.821 235 A HN 0.328 nan 8.150 nan 0.000 0.443 236 L N -0.703 120.571 121.223 0.085 0.000 2.093 236 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 236 L C 3.070 180.122 176.870 0.304 0.000 1.085 236 L CA 0.960 55.943 54.840 0.238 0.000 0.755 236 L CB -0.683 41.447 42.059 0.120 0.000 0.904 236 L HN 0.441 nan 8.230 nan 0.000 0.435 237 A N -0.007 122.907 122.820 0.158 0.000 1.908 237 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 237 A C 2.261 179.890 177.584 0.075 0.000 1.181 237 A CA 1.913 54.016 52.037 0.110 0.000 0.627 237 A CB -0.470 18.564 19.000 0.056 0.000 0.818 237 A HN 0.434 nan 8.150 nan 0.000 0.445 238 E N -0.709 119.522 120.200 0.052 0.000 2.107 238 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 238 E C 2.107 178.702 176.600 -0.008 0.000 0.982 238 E CA 1.037 57.446 56.400 0.014 0.000 0.809 238 E CB -0.057 29.646 29.700 0.005 0.000 0.756 238 E HN 0.571 nan 8.360 nan 0.000 0.459 239 K N -0.382 120.025 120.400 0.011 0.000 2.097 239 K HA -0.138 4.181 4.320 -0.002 0.000 0.205 239 K C 0.998 177.413 176.600 -0.310 0.000 1.050 239 K CA 1.145 57.354 56.287 -0.129 0.000 0.938 239 K CB 0.088 32.515 32.500 -0.121 0.000 0.718 239 K HN 0.198 nan 8.250 nan 0.000 0.442 240 Y N -0.541 119.741 120.300 -0.031 0.000 2.458 240 Y HA 0.239 4.787 4.550 -0.002 0.000 0.256 240 Y C 0.948 176.713 175.900 -0.225 0.000 1.159 240 Y CA 0.196 58.206 58.100 -0.150 0.000 1.261 240 Y CB 0.902 39.186 38.460 -0.294 0.000 1.119 240 Y HN 0.218 nan 8.280 nan 0.000 0.524 241 G N 1.240 110.016 108.800 -0.040 0.000 2.295 241 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.287 241 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.287 241 G C -0.002 174.846 174.900 -0.088 0.000 1.055 241 G CA 0.052 45.116 45.100 -0.060 0.000 0.922 241 G HN 0.252 nan 8.290 nan 0.000 0.503 242 R N -0.558 119.898 120.500 -0.073 0.000 2.930 242 R HA 0.806 5.144 4.340 -0.002 0.000 0.257 242 R C 0.626 176.920 176.300 -0.011 0.000 1.107 242 R CA 0.062 56.111 56.100 -0.084 0.000 0.999 242 R CB 1.069 31.260 30.300 -0.182 0.000 1.209 242 R HN 0.502 nan 8.270 nan 0.000 0.486 243 S N 0.093 115.797 115.700 0.006 0.000 2.632 243 S HA 0.377 4.845 4.470 -0.002 0.000 0.271 243 S C -1.904 172.720 174.600 0.039 0.000 1.260 243 S CA -1.083 57.128 58.200 0.019 0.000 1.010 243 S CB 1.460 64.671 63.200 0.018 0.000 0.965 243 S HN 0.359 nan 8.310 nan 0.000 0.534 244 P HA -0.003 nan 4.420 nan 0.000 0.218 244 P C 1.387 178.705 177.300 0.029 0.000 1.148 244 P CA 1.651 64.764 63.100 0.021 0.000 0.822 244 P CB -0.223 31.472 31.700 -0.009 0.000 0.784 245 A N -0.437 122.398 122.820 0.026 0.000 1.968 245 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 245 A C 2.182 179.808 177.584 0.070 0.000 1.169 245 A CA 1.268 53.326 52.037 0.034 0.000 0.638 245 A CB -1.090 17.923 19.000 0.022 0.000 0.812 245 A HN 0.185 nan 8.150 nan 0.000 0.446 246 Q N -0.530 119.323 119.800 0.088 0.000 2.167 246 Q HA -0.071 4.268 4.340 -0.002 0.000 0.202 246 Q C 1.820 177.943 176.000 0.205 0.000 0.970 246 Q CA 0.945 56.823 55.803 0.126 0.000 0.855 246 Q CB -0.167 28.652 28.738 0.136 0.000 0.911 246 Q HN 0.569 nan 8.270 nan 0.000 0.438 247 I N 0.702 121.412 120.570 0.232 0.000 2.163 247 I HA -0.249 3.920 4.170 -0.002 0.000 0.240 247 I C 2.206 178.518 176.117 0.326 0.000 1.081 247 I CA 1.440 62.969 61.300 0.382 0.000 1.353 247 I CB -1.137 37.028 38.000 0.276 0.000 1.054 247 I HN 0.280 nan 8.210 nan 0.000 0.407 248 L N 0.073 121.400 121.223 0.174 0.000 2.081 248 L HA -0.233 4.105 4.340 -0.002 0.000 0.212 248 L C 2.582 179.599 176.870 0.244 0.000 1.080 248 L CA 1.304 56.241 54.840 0.162 0.000 0.754 248 L CB -0.686 41.408 42.059 0.059 0.000 0.893 248 L HN 0.216 nan 8.230 nan 0.000 0.433 249 L N -1.143 120.170 121.223 0.150 0.000 2.156 249 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 249 L C 2.814 179.678 176.870 -0.009 0.000 1.095 249 L CA 0.529 55.411 54.840 0.071 0.000 0.770 249 L CB -0.505 41.557 42.059 0.006 0.000 0.914 249 L HN 0.169 nan 8.230 nan 0.000 0.439 250 R N -0.180 120.314 120.500 -0.011 0.000 2.075 250 R HA -0.209 4.129 4.340 -0.002 0.000 0.232 250 R C 2.041 178.333 176.300 -0.014 0.000 1.126 250 R CA 1.490 57.441 56.100 -0.250 0.000 0.963 250 R CB -0.735 29.225 30.300 -0.566 0.000 0.858 250 R HN 0.442 nan 8.270 nan 0.000 0.435 251 W N 2.145 123.526 121.300 0.136 0.000 2.335 251 W HA -0.213 4.445 4.660 -0.003 0.000 0.311 251 W C 2.019 178.562 176.519 0.041 0.000 1.213 251 W CA 1.550 59.000 57.345 0.175 0.000 1.274 251 W CB -0.199 29.354 29.460 0.155 0.000 1.148 251 W HN 0.112 nan 8.180 nan 0.000 0.498 252 Q N -0.094 119.732 119.800 0.045 0.000 2.016 252 Q HA -0.184 4.154 4.340 -0.002 0.000 0.200 252 Q C 2.322 178.198 176.000 -0.206 0.000 0.978 252 Q CA 2.004 57.686 55.803 -0.201 0.000 0.833 252 Q CB -1.314 27.422 28.738 -0.003 0.000 0.895 252 Q HN 0.276 nan 8.270 nan 0.000 0.427 253 V N 1.456 121.281 119.914 -0.148 0.000 2.250 253 V HA -0.345 3.773 4.120 -0.002 0.000 0.250 253 V C 2.532 178.533 176.094 -0.155 0.000 1.060 253 V CA 2.362 64.569 62.300 -0.155 0.000 1.030 253 V CB -0.581 31.070 31.823 -0.288 0.000 0.643 253 V HN 0.456 nan 8.190 nan 0.000 0.445 254 Q N -0.730 118.950 119.800 -0.199 0.000 2.096 254 Q HA -0.251 4.087 4.340 -0.002 0.000 0.204 254 Q C 2.338 178.236 176.000 -0.171 0.000 0.982 254 Q CA 1.828 57.528 55.803 -0.173 0.000 0.850 254 Q CB -0.131 28.514 28.738 -0.154 0.000 0.901 254 Q HN 0.476 nan 8.270 nan 0.000 0.422 255 R N -0.152 120.191 120.500 -0.262 0.000 2.357 255 R HA -0.061 4.278 4.340 -0.002 0.000 0.202 255 R C -0.049 176.127 176.300 -0.206 0.000 1.047 255 R CA 0.535 56.453 56.100 -0.303 0.000 1.034 255 R CB 0.300 30.272 30.300 -0.546 0.000 0.875 255 R HN 0.057 nan 8.270 nan 0.000 0.473 256 K N -1.144 119.164 120.400 -0.153 0.000 3.339 256 K HA -0.135 4.183 4.320 -0.002 0.000 0.299 256 K C -1.101 175.441 176.600 -0.098 0.000 1.270 256 K CA 0.562 56.789 56.287 -0.101 0.000 0.875 256 K CB -2.186 30.263 32.500 -0.084 0.000 1.298 256 K HN 0.048 nan 8.250 nan 0.000 0.485 257 V N 1.904 121.743 119.914 -0.125 0.000 2.407 257 V HA 0.319 4.438 4.120 -0.002 0.000 0.278 257 V C 1.035 177.101 176.094 -0.047 0.000 1.037 257 V CA -0.696 61.545 62.300 -0.098 0.000 0.900 257 V CB 1.225 32.961 31.823 -0.144 0.000 0.983 257 V HN 0.117 nan 8.190 nan 0.000 0.459 258 I N 4.778 125.340 120.570 -0.013 0.000 2.556 258 I HA 0.157 4.326 4.170 -0.002 0.000 0.284 258 I C 0.119 176.267 176.117 0.052 0.000 1.114 258 I CA 0.536 61.854 61.300 0.030 0.000 1.418 258 I CB 0.370 38.395 38.000 0.042 0.000 1.394 258 I HN 0.534 nan 8.210 nan 0.000 0.552 259 C N 7.008 126.345 119.300 0.061 0.000 2.417 259 C HA 0.568 5.026 4.460 -0.002 0.000 0.324 259 C C 0.294 175.327 174.990 0.072 0.000 1.240 259 C CA -0.816 58.248 59.018 0.075 0.000 1.632 259 C CB 0.746 28.524 27.740 0.062 0.000 2.241 259 C HN 0.676 nan 8.230 nan 0.000 0.499 260 I N 1.156 121.791 120.570 0.108 0.000 2.621 260 I HA 0.380 4.549 4.170 -0.002 0.000 0.276 260 I C -2.724 173.483 176.117 0.151 0.000 1.118 260 I CA -1.753 59.601 61.300 0.089 0.000 1.159 260 I CB 0.629 38.685 38.000 0.093 0.000 1.357 260 I HN 0.307 nan 8.210 nan 0.000 0.513 261 P HA 0.175 nan 4.420 nan 0.000 0.287 261 P C -0.711 176.661 177.300 0.121 0.000 1.281 261 P CA -0.111 63.075 63.100 0.143 0.000 0.781 261 P CB 1.126 32.901 31.700 0.125 0.000 0.903 262 K N 1.975 122.440 120.400 0.108 0.000 2.201 262 K HA 0.594 4.913 4.320 -0.002 0.000 0.278 262 K C -0.831 175.769 176.600 -0.001 0.000 1.027 262 K CA -0.375 55.945 56.287 0.054 0.000 0.909 262 K CB 1.072 33.611 32.500 0.064 0.000 1.062 262 K HN 0.371 nan 8.250 nan 0.000 0.465 263 S N 3.112 118.798 115.700 -0.023 0.000 2.552 263 S HA 0.466 4.934 4.470 -0.002 0.000 0.272 263 S C -0.977 173.585 174.600 -0.062 0.000 1.150 263 S CA -0.759 57.415 58.200 -0.044 0.000 0.849 263 S CB 1.076 64.264 63.200 -0.021 0.000 1.113 263 S HN 0.638 nan 8.310 nan 0.000 0.458 264 I N 2.666 123.192 120.570 -0.073 0.000 4.050 264 I HA 0.357 4.526 4.170 -0.002 0.000 0.327 264 I C -0.195 175.859 176.117 -0.105 0.000 1.473 264 I CA 0.449 61.701 61.300 -0.080 0.000 1.124 264 I CB 0.883 38.840 38.000 -0.071 0.000 1.129 264 I HN 0.653 nan 8.210 nan 0.000 0.428 265 T N 2.652 117.138 114.554 -0.112 0.000 2.788 265 T HA 0.270 4.619 4.350 -0.002 0.000 0.296 265 T C -1.777 172.804 174.700 -0.200 0.000 1.009 265 T CA -1.217 60.796 62.100 -0.145 0.000 0.949 265 T CB 1.486 70.293 68.868 -0.101 0.000 0.946 265 T HN -0.115 nan 8.240 nan 0.000 0.453 266 P HA -0.253 nan 4.420 nan 0.000 0.220 266 P C 1.811 178.944 177.300 -0.278 0.000 1.155 266 P CA 1.408 64.040 63.100 -0.781 0.000 0.880 266 P CB 0.030 30.935 31.700 -1.325 0.000 0.790 267 S N -0.642 114.968 115.700 -0.150 0.000 2.368 267 S HA -0.142 4.327 4.470 -0.002 0.000 0.225 267 S C 2.005 176.626 174.600 0.034 0.000 1.030 267 S CA 1.019 59.207 58.200 -0.020 0.000 0.999 267 S CB -0.949 62.233 63.200 -0.031 0.000 0.844 267 S HN 0.110 nan 8.310 nan 0.000 0.459 268 R N 0.635 121.141 120.500 0.009 0.000 2.119 268 R HA 0.323 4.661 4.340 -0.002 0.000 0.222 268 R C 2.310 178.670 176.300 0.100 0.000 1.088 268 R CA 1.080 57.205 56.100 0.041 0.000 0.984 268 R CB -0.478 29.827 30.300 0.009 0.000 0.884 268 R HN 0.428 nan 8.270 nan 0.000 0.447 269 I N 0.632 121.262 120.570 0.100 0.000 2.208 269 I HA -0.301 3.867 4.170 -0.002 0.000 0.245 269 I C 2.223 178.556 176.117 0.360 0.000 1.097 269 I CA 1.002 62.410 61.300 0.181 0.000 1.363 269 I CB -0.224 37.858 38.000 0.136 0.000 1.051 269 I HN 0.148 nan 8.210 nan 0.000 0.413 270 L N 0.620 122.059 121.223 0.359 0.000 1.976 270 L HA -0.273 4.066 4.340 -0.002 0.000 0.209 270 L C 2.571 179.575 176.870 0.223 0.000 1.071 270 L CA 1.927 56.958 54.840 0.319 0.000 0.746 270 L CB -0.625 41.610 42.059 0.293 0.000 0.890 270 L HN 0.198 nan 8.230 nan 0.000 0.432 271 Q N -0.550 119.348 119.800 0.164 0.000 2.112 271 Q HA -0.245 4.093 4.340 -0.002 0.000 0.206 271 Q C 1.974 178.042 176.000 0.113 0.000 0.987 271 Q CA 1.844 57.717 55.803 0.116 0.000 0.858 271 Q CB -0.303 28.485 28.738 0.083 0.000 0.905 271 Q HN 0.549 nan 8.270 nan 0.000 0.420 272 N N 0.395 119.186 118.700 0.151 0.000 2.272 272 N HA -0.143 4.595 4.740 -0.002 0.000 0.185 272 N C 1.433 176.981 175.510 0.064 0.000 1.014 272 N CA 0.959 54.093 53.050 0.139 0.000 0.870 272 N CB -0.026 38.592 38.487 0.219 0.000 0.975 272 N HN 0.304 nan 8.380 nan 0.000 0.433 273 I N 0.127 120.733 120.570 0.060 0.000 3.645 273 I HA -0.003 4.166 4.170 -0.002 0.000 0.300 273 I C -0.101 176.027 176.117 0.017 0.000 1.260 273 I CA 0.258 61.506 61.300 -0.087 0.000 1.365 273 I CB 0.299 38.096 38.000 -0.337 0.000 1.077 273 I HN -0.130 nan 8.210 nan 0.000 0.439 274 K N 1.364 121.793 120.400 0.049 0.000 2.502 274 K HA 0.135 4.453 4.320 -0.002 0.000 0.244 274 K C 0.470 177.103 176.600 0.055 0.000 1.249 274 K CA -0.081 56.258 56.287 0.086 0.000 1.193 274 K CB 0.296 32.861 32.500 0.109 0.000 1.674 274 K HN 0.238 nan 8.250 nan 0.000 0.302 275 V N -2.632 117.157 119.914 -0.208 0.000 3.252 275 V HA 0.217 4.335 4.120 -0.002 0.000 0.320 275 V C 0.492 176.120 176.094 -0.776 0.000 1.459 275 V CA -0.163 61.892 62.300 -0.408 0.000 1.095 275 V CB -0.635 30.862 31.823 -0.544 0.000 0.997 275 V HN 0.272 nan 8.190 nan 0.000 0.469 276 F N 1.937 121.793 119.950 -0.156 0.000 2.678 276 F HA 0.297 4.823 4.527 -0.003 0.000 0.291 276 F C 1.664 177.375 175.800 -0.147 0.000 1.123 276 F CA 0.327 58.210 58.000 -0.195 0.000 1.395 276 F CB 0.174 39.100 39.000 -0.123 0.000 1.121 276 F HN 0.335 nan 8.300 nan 0.000 0.592 277 D N 0.787 121.272 120.400 0.142 0.000 2.676 277 D HA 0.084 4.723 4.640 -0.002 0.000 0.239 277 D C -0.212 176.254 176.300 0.277 0.000 1.213 277 D CA 0.111 54.218 54.000 0.177 0.000 0.835 277 D CB -0.972 39.940 40.800 0.187 0.000 1.009 277 D HN 0.267 nan 8.370 nan 0.000 0.479 278 F N -2.386 117.529 119.950 -0.058 0.000 2.770 278 F HA 0.674 5.200 4.527 -0.002 0.000 0.313 278 F C -1.584 174.084 175.800 -0.219 0.000 1.154 278 F CA -0.999 56.949 58.000 -0.088 0.000 0.923 278 F CB 1.012 39.989 39.000 -0.037 0.000 1.301 278 F HN -0.225 nan 8.300 nan 0.000 0.449 279 T N 1.666 116.094 114.554 -0.210 0.000 2.923 279 T HA 0.597 4.946 4.350 -0.002 0.000 0.311 279 T C -1.501 173.095 174.700 -0.172 0.000 1.183 279 T CA -0.473 61.419 62.100 -0.346 0.000 1.020 279 T CB 1.581 70.381 68.868 -0.114 0.000 1.165 279 T HN 0.487 nan 8.240 nan 0.000 0.482 280 F N 2.351 122.240 119.950 -0.102 0.000 2.375 280 F HA 0.575 5.101 4.527 -0.003 0.000 0.333 280 F C 1.479 177.320 175.800 0.068 0.000 1.104 280 F CA -1.164 56.831 58.000 -0.008 0.000 1.149 280 F CB 0.957 39.952 39.000 -0.009 0.000 1.190 280 F HN 0.664 nan 8.300 nan 0.000 0.533 281 S N 2.291 118.193 115.700 0.335 0.000 2.661 281 S HA 0.376 4.844 4.470 -0.002 0.000 0.265 281 S C -2.036 172.662 174.600 0.164 0.000 1.225 281 S CA -0.966 57.358 58.200 0.207 0.000 0.986 281 S CB 1.127 64.435 63.200 0.181 0.000 1.008 281 S HN 0.347 nan 8.310 nan 0.000 0.565 282 P HA 0.014 nan 4.420 nan 0.000 0.219 282 P C 1.378 178.727 177.300 0.082 0.000 1.150 282 P CA 1.191 64.346 63.100 0.093 0.000 0.814 282 P CB -0.054 31.686 31.700 0.067 0.000 0.787 283 E N 0.675 120.920 120.200 0.074 0.000 2.153 283 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 283 E C 1.693 178.316 176.600 0.038 0.000 0.988 283 E CA 1.330 57.761 56.400 0.053 0.000 0.811 283 E CB -0.439 29.290 29.700 0.048 0.000 0.746 283 E HN 0.244 nan 8.360 nan 0.000 0.466 284 E N -0.302 119.926 120.200 0.047 0.000 2.046 284 E HA -0.128 4.220 4.350 -0.002 0.000 0.190 284 E C 2.054 178.620 176.600 -0.057 0.000 0.982 284 E CA 1.196 57.575 56.400 -0.036 0.000 0.800 284 E CB -0.103 29.571 29.700 -0.043 0.000 0.756 284 E HN 0.314 nan 8.360 nan 0.000 0.449 285 M N 1.053 120.698 119.600 0.074 0.000 2.202 285 M HA -0.168 4.311 4.480 -0.002 0.000 0.262 285 M C 1.923 178.322 176.300 0.166 0.000 1.063 285 M CA 1.489 56.904 55.300 0.192 0.000 1.097 285 M CB -0.651 32.078 32.600 0.214 0.000 1.382 285 M HN 0.038 nan 8.290 nan 0.000 0.413 286 K N -0.009 120.446 120.400 0.092 0.000 2.026 286 K HA -0.165 4.154 4.320 -0.002 0.000 0.208 286 K C 2.012 178.631 176.600 0.031 0.000 1.048 286 K CA 1.234 57.564 56.287 0.072 0.000 0.929 286 K CB -0.262 32.267 32.500 0.047 0.000 0.713 286 K HN 0.491 nan 8.250 nan 0.000 0.439 287 Q N 0.728 120.521 119.800 -0.013 0.000 2.096 287 Q HA -0.196 4.143 4.340 -0.002 0.000 0.208 287 Q C 2.267 178.198 176.000 -0.114 0.000 0.993 287 Q CA 1.578 57.345 55.803 -0.061 0.000 0.862 287 Q CB -0.289 28.401 28.738 -0.080 0.000 0.915 287 Q HN 0.286 nan 8.270 nan 0.000 0.416 288 L N 0.504 121.616 121.223 -0.185 0.000 2.056 288 L HA -0.159 4.180 4.340 -0.002 0.000 0.207 288 L C 2.036 178.712 176.870 -0.322 0.000 1.078 288 L CA 0.803 55.402 54.840 -0.401 0.000 0.749 288 L CB -0.407 41.210 42.059 -0.737 0.000 0.901 288 L HN 0.297 nan 8.230 nan 0.000 0.433 289 N N 0.026 118.722 118.700 -0.006 0.000 2.443 289 N HA -0.141 4.598 4.740 -0.002 0.000 0.184 289 N C 1.595 177.140 175.510 0.058 0.000 1.037 289 N CA 1.098 54.241 53.050 0.155 0.000 0.896 289 N CB 0.088 38.724 38.487 0.248 0.000 0.959 289 N HN 0.319 nan 8.380 nan 0.000 0.442 290 A N 0.440 123.262 122.820 0.003 0.000 2.208 290 A HA 0.098 4.416 4.320 -0.002 0.000 0.209 290 A C 1.961 179.555 177.584 0.018 0.000 1.161 290 A CA 0.126 52.170 52.037 0.012 0.000 0.782 290 A CB -0.136 18.866 19.000 0.004 0.000 0.816 290 A HN 0.166 nan 8.150 nan 0.000 0.477 291 L N 0.191 121.415 121.223 0.001 0.000 2.552 291 L HA -0.016 4.322 4.340 -0.002 0.000 0.227 291 L C 1.164 178.146 176.870 0.187 0.000 1.146 291 L CA -0.070 54.824 54.840 0.089 0.000 0.858 291 L CB -0.615 41.467 42.059 0.038 0.000 0.969 291 L HN 0.502 nan 8.230 nan 0.000 0.451 292 N N 2.261 121.034 118.700 0.122 0.000 2.412 292 N HA -0.071 4.667 4.740 -0.002 0.000 0.258 292 N C 0.176 175.736 175.510 0.083 0.000 1.236 292 N CA 0.433 53.565 53.050 0.137 0.000 0.882 292 N CB 0.543 39.091 38.487 0.102 0.000 1.066 292 N HN 0.358 nan 8.380 nan 0.000 0.465 293 K N 1.572 122.022 120.400 0.083 0.000 2.589 293 K HA 0.157 4.475 4.320 -0.002 0.000 0.198 293 K C -0.420 176.143 176.600 -0.061 0.000 1.114 293 K CA -0.568 55.697 56.287 -0.037 0.000 1.070 293 K CB 0.118 32.524 32.500 -0.157 0.000 0.860 293 K HN 0.480 nan 8.250 nan 0.000 0.536 294 N N 1.112 119.823 118.700 0.018 0.000 2.725 294 N HA -0.206 4.532 4.740 -0.002 0.000 0.251 294 N C -1.435 174.095 175.510 0.033 0.000 1.031 294 N CA 0.930 53.982 53.050 0.004 0.000 0.720 294 N CB -1.255 37.206 38.487 -0.042 0.000 0.930 294 N HN 0.570 nan 8.380 nan 0.000 0.543 295 W N 1.677 122.915 121.300 -0.104 0.000 2.289 295 W HA 0.200 4.859 4.660 -0.003 0.000 0.342 295 W C 0.676 177.003 176.519 -0.320 0.000 0.958 295 W CA -1.054 56.173 57.345 -0.197 0.000 1.492 295 W CB 0.478 29.825 29.460 -0.188 0.000 1.336 295 W HN 0.058 nan 8.180 nan 0.000 0.371 296 R N 2.784 123.438 120.500 0.258 0.000 2.312 296 R HA 0.340 4.679 4.340 -0.002 0.000 0.311 296 R C -0.576 175.623 176.300 -0.168 0.000 1.004 296 R CA -0.423 55.648 56.100 -0.047 0.000 0.902 296 R CB 0.817 31.063 30.300 -0.089 0.000 1.073 296 R HN 0.457 nan 8.270 nan 0.000 0.457 297 Y N 1.648 122.005 120.300 0.095 0.000 2.522 297 Y HA 0.259 4.808 4.550 -0.002 0.000 0.277 297 Y C 0.817 176.830 175.900 0.187 0.000 1.104 297 Y CA -0.490 57.617 58.100 0.013 0.000 1.260 297 Y CB 0.554 38.972 38.460 -0.070 0.000 1.151 297 Y HN 0.407 nan 8.280 nan 0.000 0.539 298 I N 2.736 123.568 120.570 0.436 0.000 2.366 298 I HA 0.088 4.257 4.170 -0.002 0.000 0.302 298 I C -0.503 175.926 176.117 0.519 0.000 1.194 298 I CA -0.135 61.479 61.300 0.523 0.000 1.667 298 I CB -1.438 36.965 38.000 0.670 0.000 1.501 298 I HN -0.163 nan 8.210 nan 0.000 0.776 299 V N 7.076 127.288 119.914 0.497 0.000 2.569 299 V HA 0.333 4.451 4.120 -0.002 0.000 0.301 299 V C -2.266 174.107 176.094 0.465 0.000 1.044 299 V CA -1.652 60.987 62.300 0.565 0.000 0.874 299 V CB 2.144 34.246 31.823 0.466 0.000 1.002 299 V HN 0.390 nan 8.190 nan 0.000 0.424 300 P HA 0.210 nan 4.420 nan 0.000 0.261 300 P C -0.414 177.030 177.300 0.240 0.000 1.203 300 P CA 0.423 63.711 63.100 0.313 0.000 0.767 300 P CB 0.198 32.046 31.700 0.248 0.000 0.785 301 M N 2.697 122.415 119.600 0.197 0.000 2.811 301 M HA 0.549 5.027 4.480 -0.002 0.000 0.303 301 M C -0.260 176.100 176.300 0.101 0.000 1.227 301 M CA -0.858 54.531 55.300 0.148 0.000 0.874 301 M CB 1.420 34.110 32.600 0.150 0.000 1.681 301 M HN 0.169 nan 8.290 nan 0.000 0.500 302 L N 0.292 121.560 121.223 0.076 0.000 2.455 302 L HA 0.411 4.750 4.340 -0.002 0.000 0.264 302 L C -0.843 176.052 176.870 0.042 0.000 0.968 302 L CA -0.319 54.550 54.840 0.048 0.000 0.827 302 L CB 2.743 44.824 42.059 0.036 0.000 1.317 302 L HN 0.674 nan 8.230 nan 0.000 0.407 303 T N 2.757 117.329 114.554 0.030 0.000 2.738 303 T HA 0.492 4.841 4.350 -0.002 0.000 0.298 303 T C -0.328 174.383 174.700 0.019 0.000 0.962 303 T CA -0.224 61.892 62.100 0.027 0.000 0.972 303 T CB 0.987 69.869 68.868 0.023 0.000 0.928 303 T HN 0.200 nan 8.240 nan 0.000 0.474 304 V N 3.819 123.745 119.914 0.020 0.000 2.487 304 V HA 0.309 4.428 4.120 -0.002 0.000 0.298 304 V C 0.014 176.117 176.094 0.015 0.000 1.028 304 V CA -1.018 61.291 62.300 0.014 0.000 0.860 304 V CB 1.701 33.532 31.823 0.014 0.000 0.991 304 V HN 0.860 nan 8.190 nan 0.000 0.427 305 D N 3.729 124.136 120.400 0.011 0.000 2.792 305 D HA -0.205 4.434 4.640 -0.002 0.000 0.231 305 D C 1.305 177.614 176.300 0.014 0.000 1.160 305 D CA 1.907 55.913 54.000 0.011 0.000 0.697 305 D CB -1.058 39.748 40.800 0.009 0.000 1.070 305 D HN 1.548 nan 8.370 nan 0.000 0.426 306 G N -1.248 107.562 108.800 0.016 0.000 2.136 306 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.242 306 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.242 306 G C 0.140 175.056 174.900 0.025 0.000 0.989 306 G CA 0.568 45.680 45.100 0.019 0.000 0.682 306 G HN 0.421 nan 8.290 nan 0.000 0.522 307 K N -0.202 120.215 120.400 0.028 0.000 2.427 307 K HA 0.605 4.923 4.320 -0.002 0.000 0.252 307 K C 0.212 176.838 176.600 0.043 0.000 0.931 307 K CA -0.720 55.589 56.287 0.036 0.000 0.793 307 K CB 1.180 33.700 32.500 0.032 0.000 1.211 307 K HN 0.190 nan 8.250 nan 0.000 0.426 308 R N 1.837 122.372 120.500 0.057 0.000 2.234 308 R HA 0.393 4.731 4.340 -0.002 0.000 0.324 308 R C -0.679 175.666 176.300 0.074 0.000 1.054 308 R CA -0.489 55.653 56.100 0.070 0.000 0.912 308 R CB 0.784 31.138 30.300 0.090 0.000 1.030 308 R HN 0.249 nan 8.270 nan 0.000 0.455 309 V N 5.909 125.863 119.914 0.067 0.000 2.769 309 V HA 0.319 4.438 4.120 -0.002 0.000 0.312 309 V C -2.201 173.936 176.094 0.071 0.000 1.061 309 V CA -2.498 59.838 62.300 0.060 0.000 0.931 309 V CB 2.242 34.087 31.823 0.037 0.000 1.010 309 V HN 0.651 nan 8.190 nan 0.000 0.433 310 P HA 0.189 nan 4.420 nan 0.000 0.267 310 P C 0.319 177.629 177.300 0.018 0.000 1.205 310 P CA 0.142 63.286 63.100 0.073 0.000 0.765 310 P CB 0.625 32.362 31.700 0.062 0.000 0.828 311 R N 2.825 123.354 120.500 0.048 0.000 2.093 311 R HA -0.040 4.299 4.340 -0.002 0.000 0.224 311 R C 0.145 176.444 176.300 -0.003 0.000 1.101 311 R CA 1.249 57.377 56.100 0.046 0.000 0.979 311 R CB 0.228 30.590 30.300 0.103 0.000 0.877 311 R HN 0.460 nan 8.270 nan 0.000 0.441 312 D N -0.569 119.737 120.400 -0.157 0.000 2.538 312 D HA 0.129 4.768 4.640 -0.002 0.000 0.231 312 D C 0.765 176.546 176.300 -0.865 0.000 1.229 312 D CA 0.107 53.891 54.000 -0.361 0.000 0.828 312 D CB 1.156 41.766 40.800 -0.317 0.000 1.035 312 D HN 0.191 nan 8.370 nan 0.000 0.495 313 A N 0.887 123.198 122.820 -0.848 0.000 2.032 313 A HA -0.080 4.238 4.320 -0.002 0.000 0.221 313 A C 2.217 179.479 177.584 -0.536 0.000 1.165 313 A CA 1.830 53.295 52.037 -0.953 0.000 0.645 313 A CB -0.640 18.092 19.000 -0.447 0.000 0.807 313 A HN 0.312 nan 8.150 nan 0.000 0.453 314 G N -2.286 106.279 108.800 -0.391 0.000 2.712 314 G HA2 -0.007 3.951 3.960 -0.002 0.000 0.212 314 G HA3 -0.007 3.951 3.960 -0.002 0.000 0.212 314 G C 0.675 175.391 174.900 -0.307 0.000 1.142 314 G CA 0.155 45.094 45.100 -0.269 0.000 0.789 314 G HN 0.649 nan 8.290 nan 0.000 0.535 315 H N 1.630 120.384 119.070 -0.527 0.000 2.803 315 H HA 0.119 4.673 4.556 -0.004 0.000 0.330 315 H C -1.171 173.992 175.328 -0.275 0.000 1.057 315 H CA -1.595 54.144 56.048 -0.515 0.000 1.458 315 H CB 1.942 31.212 29.762 -0.820 0.000 1.470 315 H HN -0.036 nan 8.280 nan 0.000 0.560 316 P HA -0.176 nan 4.420 nan 0.000 0.216 316 P C 1.082 178.459 177.300 0.129 0.000 1.154 316 P CA 1.373 64.410 63.100 -0.106 0.000 0.865 316 P CB 0.194 31.775 31.700 -0.197 0.000 0.789 317 L N -2.862 118.624 121.223 0.438 0.000 2.783 317 L HA 0.195 4.534 4.340 -0.002 0.000 0.236 317 L C 0.711 177.639 176.870 0.096 0.000 1.225 317 L CA -0.870 54.116 54.840 0.243 0.000 1.026 317 L CB -1.108 41.088 42.059 0.227 0.000 1.314 317 L HN -0.097 nan 8.230 nan 0.000 0.489 318 Y N 3.723 123.936 120.300 -0.145 0.000 2.526 318 Y HA 0.153 4.701 4.550 -0.003 0.000 0.330 318 Y C -1.458 174.312 175.900 -0.217 0.000 1.156 318 Y CA -2.158 55.734 58.100 -0.347 0.000 1.419 318 Y CB 0.928 39.175 38.460 -0.354 0.000 1.250 318 Y HN -0.012 nan 8.280 nan 0.000 0.540 319 P HA -0.026 nan 4.420 nan 0.000 0.226 319 P C 0.021 176.946 177.300 -0.625 0.000 1.161 319 P CA 0.963 63.629 63.100 -0.723 0.000 0.804 319 P CB 0.178 31.476 31.700 -0.670 0.000 0.829 320 F N -0.027 119.382 119.950 -0.901 0.000 2.777 320 F HA 0.283 4.809 4.527 -0.002 0.000 0.291 320 F C 1.341 177.117 175.800 -0.040 0.000 1.187 320 F CA -0.463 57.332 58.000 -0.342 0.000 1.406 320 F CB -1.266 37.664 39.000 -0.115 0.000 0.982 320 F HN -0.133 nan 8.300 nan 0.000 0.509 321 N N -0.483 118.289 118.700 0.120 0.000 2.454 321 N HA -0.024 4.714 4.740 -0.002 0.000 0.177 321 N C 0.160 175.732 175.510 0.103 0.000 1.049 321 N CA 0.386 53.552 53.050 0.194 0.000 0.887 321 N CB 0.086 38.704 38.487 0.219 0.000 1.095 321 N HN 0.127 nan 8.380 nan 0.000 0.446 322 D N 1.516 121.944 120.400 0.047 0.000 2.372 322 D HA 0.068 4.707 4.640 -0.002 0.000 0.243 322 D C -1.184 175.140 176.300 0.040 0.000 1.121 322 D CA -1.134 52.869 54.000 0.005 0.000 0.898 322 D CB 0.826 41.583 40.800 -0.072 0.000 1.202 322 D HN 0.085 nan 8.370 nan 0.000 0.428 323 P HA -0.116 nan 4.420 nan 0.000 0.221 323 P C -0.240 177.221 177.300 0.270 0.000 1.145 323 P CA 1.421 64.611 63.100 0.151 0.000 0.795 323 P CB 0.004 31.823 31.700 0.199 0.000 0.775 324 Y N 0.000 120.306 120.300 0.010 0.000 2.660 324 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 324 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 324 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 324 Y HN 0.000 nan 8.280 nan 0.000 0.758