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 3l4b_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKVIIIGGET TAYYLARSML SRKYGVVIIN KDRELCEEFA KKLKATIIHG DATA SEQUENCE DGSHKEILRD AEVSKNDVVV ILTPRDEVNL FIAQLVMKDF GVKRVVSLVN DATA SEQUENCE DPGNMEIFKK MGITTVLNLT TLITNTVEAL IFPDEFSSII PLEQGIEFLS DATA SEQUENCE VNVEEDSPVV GKKLKDLPLP RDSIIAAIVR GGVLVVPRGD TEILSGDKLY DATA SEQUENCE VIVSAEAKET VEETLL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.051 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.630 32.600 0.051 0.000 1.302 2 K N 2.894 123.309 120.400 0.026 0.000 2.340 2 K HA 0.873 5.195 4.320 0.002 0.000 0.244 2 K C -0.972 175.613 176.600 -0.025 0.000 0.973 2 K CA -1.091 55.208 56.287 0.020 0.000 0.828 2 K CB 2.304 34.814 32.500 0.017 0.000 1.226 2 K HN 0.312 nan 8.250 nan 0.000 0.437 3 V N 2.068 121.954 119.914 -0.047 0.000 2.334 3 V HA 0.174 4.295 4.120 0.002 0.000 0.267 3 V C -0.545 175.515 176.094 -0.057 0.000 1.040 3 V CA -0.769 61.474 62.300 -0.094 0.000 0.866 3 V CB 0.685 32.405 31.823 -0.172 0.000 1.019 3 V HN 0.580 nan 8.190 nan 0.000 0.468 4 I N 5.497 126.036 120.570 -0.051 0.000 2.294 4 I HA 0.222 4.393 4.170 0.002 0.000 0.295 4 I C 0.395 176.495 176.117 -0.029 0.000 1.098 4 I CA -0.350 60.927 61.300 -0.038 0.000 1.277 4 I CB 0.387 38.356 38.000 -0.053 0.000 1.434 4 I HN 0.515 nan 8.210 nan 0.000 0.498 5 I N 5.616 126.179 120.570 -0.013 0.000 2.308 5 I HA 0.241 4.413 4.170 0.002 0.000 0.293 5 I C 0.571 176.708 176.117 0.034 0.000 1.078 5 I CA -0.430 60.874 61.300 0.007 0.000 1.292 5 I CB 0.250 38.255 38.000 0.008 0.000 1.423 5 I HN 0.556 nan 8.210 nan 0.000 0.493 6 I N 4.904 125.492 120.570 0.031 0.000 2.257 6 I HA 0.662 4.834 4.170 0.002 0.000 0.290 6 I C 1.127 177.281 176.117 0.062 0.000 1.137 6 I CA -0.240 61.083 61.300 0.040 0.000 1.255 6 I CB -0.840 37.175 38.000 0.024 0.000 1.485 6 I HN 1.159 nan 8.210 nan 0.000 0.534 7 G N 2.707 111.559 108.800 0.086 0.000 2.825 7 G HA2 0.305 4.266 3.960 0.002 0.000 0.686 7 G HA3 0.305 4.266 3.960 0.002 0.000 0.686 7 G C 0.388 175.347 174.900 0.099 0.000 1.362 7 G CA -0.050 45.106 45.100 0.094 0.000 0.975 7 G HN 1.997 nan 8.290 nan 0.000 0.594 8 G N -0.450 108.419 108.800 0.113 0.000 3.829 8 G HA2 0.678 4.639 3.960 0.002 0.000 0.226 8 G HA3 0.678 4.639 3.960 0.002 0.000 0.226 8 G C 0.822 175.807 174.900 0.141 0.000 1.243 8 G CA 1.373 46.538 45.100 0.108 0.000 1.211 8 G HN 2.907 nan 8.290 nan 0.000 0.641 9 E N -0.770 119.510 120.200 0.134 0.000 3.425 9 E HA -0.487 3.865 4.350 0.002 0.000 0.407 9 E C 2.214 178.985 176.600 0.286 0.000 1.572 9 E CA 3.380 59.869 56.400 0.149 0.000 1.556 9 E CB -1.747 27.998 29.700 0.075 0.000 1.586 9 E HN 1.789 nan 8.360 nan 0.000 0.451 10 T N -1.361 113.318 114.554 0.208 0.000 2.777 10 T HA -0.115 4.236 4.350 0.002 0.000 0.266 10 T C 2.217 177.083 174.700 0.276 0.000 1.040 10 T CA 3.673 65.910 62.100 0.227 0.000 1.141 10 T CB -0.741 68.236 68.868 0.181 0.000 0.868 10 T HN 1.236 nan 8.240 nan 0.000 0.444 11 T N 0.350 115.042 114.554 0.230 0.000 2.833 11 T HA 0.072 4.423 4.350 0.002 0.000 0.269 11 T C 2.110 176.914 174.700 0.173 0.000 1.054 11 T CA 1.689 63.917 62.100 0.214 0.000 1.135 11 T CB -0.776 68.174 68.868 0.137 0.000 0.869 11 T HN 0.466 nan 8.240 nan 0.000 0.466 12 A N -0.237 122.688 122.820 0.175 0.000 1.933 12 A HA 0.015 4.337 4.320 0.002 0.000 0.218 12 A C 2.087 179.664 177.584 -0.012 0.000 1.175 12 A CA 1.645 53.763 52.037 0.134 0.000 0.628 12 A CB -1.156 17.993 19.000 0.248 0.000 0.814 12 A HN 0.759 nan 8.150 nan 0.000 0.444 13 Y N -0.882 119.304 120.300 -0.190 0.000 2.089 13 Y HA -0.279 4.273 4.550 0.002 0.000 0.282 13 Y C 2.185 177.850 175.900 -0.392 0.000 1.139 13 Y CA 2.194 59.938 58.100 -0.593 0.000 1.123 13 Y CB -0.571 37.513 38.460 -0.626 0.000 0.980 13 Y HN 0.336 nan 8.280 nan 0.000 0.493 14 Y N -0.401 119.889 120.300 -0.018 0.000 2.274 14 Y HA -0.204 4.347 4.550 0.002 0.000 0.290 14 Y C 2.283 178.096 175.900 -0.146 0.000 1.145 14 Y CA 1.396 59.445 58.100 -0.085 0.000 1.203 14 Y CB -0.783 37.721 38.460 0.073 0.000 0.984 14 Y HN 0.300 nan 8.280 nan 0.000 0.533 15 L N -0.015 121.218 121.223 0.017 0.000 2.027 15 L HA -0.124 4.217 4.340 0.002 0.000 0.206 15 L C 2.417 179.222 176.870 -0.108 0.000 1.074 15 L CA 1.980 56.804 54.840 -0.026 0.000 0.745 15 L CB -1.051 41.002 42.059 -0.010 0.000 0.898 15 L HN 0.110 nan 8.230 nan 0.000 0.433 16 A N -0.281 122.414 122.820 -0.208 0.000 1.883 16 A HA -0.282 4.039 4.320 0.002 0.000 0.217 16 A C 2.533 179.949 177.584 -0.279 0.000 1.186 16 A CA 1.964 53.848 52.037 -0.254 0.000 0.624 16 A CB -0.733 18.046 19.000 -0.368 0.000 0.822 16 A HN 0.530 nan 8.150 nan 0.000 0.444 17 R N -0.481 119.762 120.500 -0.428 0.000 2.091 17 R HA -0.138 4.203 4.340 0.002 0.000 0.238 17 R C 2.482 178.702 176.300 -0.133 0.000 1.136 17 R CA 1.890 57.784 56.100 -0.344 0.000 0.959 17 R CB -0.364 29.663 30.300 -0.455 0.000 0.856 17 R HN 0.509 nan 8.270 nan 0.000 0.437 18 S N -0.347 115.308 115.700 -0.075 0.000 2.355 18 S HA -0.122 4.349 4.470 0.002 0.000 0.222 18 S C 1.957 176.573 174.600 0.027 0.000 1.031 18 S CA 1.258 59.455 58.200 -0.006 0.000 0.993 18 S CB -0.059 63.149 63.200 0.014 0.000 0.859 18 S HN 0.259 nan 8.310 nan 0.000 0.453 19 M N 1.360 120.972 119.600 0.020 0.000 2.080 19 M HA 0.018 4.500 4.480 0.002 0.000 0.260 19 M C 2.173 178.562 176.300 0.149 0.000 1.068 19 M CA 1.321 56.690 55.300 0.115 0.000 1.109 19 M CB -1.744 30.864 32.600 0.013 0.000 1.342 19 M HN 0.350 nan 8.290 nan 0.000 0.405 20 L N -0.173 121.068 121.223 0.030 0.000 2.042 20 L HA -0.230 4.111 4.340 0.002 0.000 0.210 20 L C 2.601 179.470 176.870 -0.002 0.000 1.076 20 L CA 1.682 56.526 54.840 0.006 0.000 0.749 20 L CB -0.994 41.035 42.059 -0.050 0.000 0.893 20 L HN 0.434 nan 8.230 nan 0.000 0.432 21 S N -0.162 115.533 115.700 -0.007 0.000 2.419 21 S HA -0.193 4.279 4.470 0.002 0.000 0.233 21 S C 1.846 176.435 174.600 -0.019 0.000 1.016 21 S CA 0.734 58.926 58.200 -0.013 0.000 0.974 21 S CB -0.291 62.905 63.200 -0.007 0.000 0.786 21 S HN 0.310 nan 8.310 nan 0.000 0.492 22 R N 1.334 121.840 120.500 0.009 0.000 2.423 22 R HA 0.345 4.686 4.340 0.002 0.000 0.248 22 R C 1.090 177.223 176.300 -0.279 0.000 1.019 22 R CA 0.728 56.790 56.100 -0.062 0.000 1.119 22 R CB -0.658 29.710 30.300 0.113 0.000 1.176 22 R HN 0.534 nan 8.270 nan 0.000 0.526 23 K N -0.849 119.456 120.400 -0.159 0.000 3.020 23 K HA -0.250 4.072 4.320 0.002 0.000 0.266 23 K C -0.644 175.826 176.600 -0.215 0.000 1.067 23 K CA 1.790 57.972 56.287 -0.174 0.000 0.780 23 K CB -2.962 29.428 32.500 -0.184 0.000 1.220 23 K HN 0.347 nan 8.250 nan 0.000 0.483 24 Y N -0.448 119.838 120.300 -0.024 0.000 2.392 24 Y HA 0.593 5.145 4.550 0.003 0.000 0.323 24 Y C 1.644 177.529 175.900 -0.025 0.000 1.291 24 Y CA -0.415 57.672 58.100 -0.022 0.000 1.345 24 Y CB 1.616 40.061 38.460 -0.024 0.000 1.320 24 Y HN 0.318 nan 8.280 nan 0.000 0.518 25 G N -0.112 108.797 108.800 0.182 0.000 2.332 25 G HA2 0.557 4.519 3.960 0.002 0.000 0.310 25 G HA3 0.557 4.519 3.960 0.002 0.000 0.310 25 G C -1.435 173.498 174.900 0.055 0.000 1.123 25 G CA -0.399 44.751 45.100 0.084 0.000 0.873 25 G HN 0.785 nan 8.290 nan 0.000 0.460 26 V N 0.752 120.680 119.914 0.025 0.000 2.448 26 V HA 0.829 4.951 4.120 0.002 0.000 0.295 26 V C 0.088 176.183 176.094 0.001 0.000 1.025 26 V CA -0.991 61.308 62.300 -0.002 0.000 0.859 26 V CB 1.414 33.221 31.823 -0.027 0.000 0.988 26 V HN 1.214 nan 8.190 nan 0.000 0.431 27 V N 4.934 124.848 119.914 -0.001 0.000 2.334 27 V HA 0.691 4.813 4.120 0.002 0.000 0.281 27 V C -0.023 176.084 176.094 0.022 0.000 1.016 27 V CA -0.865 61.442 62.300 0.011 0.000 0.832 27 V CB 1.225 33.050 31.823 0.003 0.000 0.999 27 V HN 0.736 nan 8.190 nan 0.000 0.439 28 I N 5.397 126.000 120.570 0.055 0.000 2.352 28 I HA 0.386 4.558 4.170 0.002 0.000 0.290 28 I C 0.167 176.346 176.117 0.102 0.000 1.036 28 I CA -0.451 60.913 61.300 0.107 0.000 1.336 28 I CB 0.814 38.941 38.000 0.211 0.000 1.407 28 I HN 0.591 nan 8.210 nan 0.000 0.497 29 I N 6.053 126.671 120.570 0.080 0.000 2.405 29 I HA 0.465 4.636 4.170 0.002 0.000 0.280 29 I C 0.147 176.302 176.117 0.062 0.000 1.027 29 I CA -0.639 60.693 61.300 0.053 0.000 1.161 29 I CB 0.485 38.493 38.000 0.014 0.000 1.300 29 I HN 0.794 nan 8.210 nan 0.000 0.463 30 N N 3.683 122.424 118.700 0.069 0.000 2.238 30 N HA 0.364 5.106 4.740 0.002 0.000 0.302 30 N C 0.726 176.284 175.510 0.081 0.000 1.072 30 N CA -0.569 52.512 53.050 0.053 0.000 0.792 30 N CB 2.489 40.978 38.487 0.003 0.000 1.425 30 N HN 0.657 nan 8.380 nan 0.000 0.478 31 K N 0.013 120.446 120.400 0.054 0.000 2.426 31 K HA 0.115 4.437 4.320 0.002 0.000 0.193 31 K C -0.144 176.578 176.600 0.204 0.000 1.028 31 K CA 0.048 56.372 56.287 0.062 0.000 1.047 31 K CB 0.368 32.856 32.500 -0.020 0.000 0.821 31 K HN 0.200 nan 8.250 nan 0.000 0.513 32 D N 2.057 122.512 120.400 0.093 0.000 2.441 32 D HA 0.062 4.704 4.640 0.002 0.000 0.221 32 D C 0.948 177.137 176.300 -0.184 0.000 1.156 32 D CA -0.444 53.541 54.000 -0.026 0.000 0.896 32 D CB 1.076 41.816 40.800 -0.099 0.000 1.028 32 D HN 0.104 nan 8.370 nan 0.000 0.509 33 R N 3.297 123.561 120.500 -0.392 0.000 2.119 33 R HA -0.202 4.139 4.340 0.002 0.000 0.246 33 R C 1.276 177.355 176.300 -0.369 0.000 1.146 33 R CA 1.700 57.358 56.100 -0.736 0.000 0.962 33 R CB 0.023 29.947 30.300 -0.626 0.000 0.863 33 R HN 0.352 nan 8.270 nan 0.000 0.442 34 E N 0.487 120.541 120.200 -0.243 0.000 2.031 34 E HA -0.206 4.145 4.350 0.002 0.000 0.193 34 E C 2.054 178.529 176.600 -0.208 0.000 0.994 34 E CA 1.415 57.707 56.400 -0.180 0.000 0.800 34 E CB -0.607 29.015 29.700 -0.130 0.000 0.752 34 E HN 0.382 nan 8.360 nan 0.000 0.447 35 L N 0.711 121.771 121.223 -0.271 0.000 2.141 35 L HA -0.125 4.217 4.340 0.002 0.000 0.209 35 L C 2.394 178.900 176.870 -0.606 0.000 1.094 35 L CA 1.258 55.833 54.840 -0.441 0.000 0.763 35 L CB -0.257 41.494 42.059 -0.514 0.000 0.908 35 L HN 0.094 nan 8.230 nan 0.000 0.437 36 C N -0.035 119.013 119.300 -0.420 0.000 2.413 36 C HA -0.161 4.300 4.460 0.002 0.000 0.276 36 C C 2.574 177.499 174.990 -0.108 0.000 1.248 36 C CA 1.215 60.079 59.018 -0.257 0.000 1.742 36 C CB -0.895 26.748 27.740 -0.161 0.000 2.017 36 C HN 0.594 nan 8.230 nan 0.000 0.481 37 E N 0.378 120.503 120.200 -0.125 0.000 2.106 37 E HA -0.115 4.236 4.350 0.002 0.000 0.192 37 E C 2.422 179.024 176.600 0.004 0.000 0.984 37 E CA 1.445 57.814 56.400 -0.052 0.000 0.806 37 E CB -0.204 29.451 29.700 -0.076 0.000 0.750 37 E HN 0.797 nan 8.360 nan 0.000 0.458 38 E N 1.157 121.350 120.200 -0.011 0.000 2.077 38 E HA -0.182 4.169 4.350 0.002 0.000 0.193 38 E C 1.683 178.434 176.600 0.251 0.000 0.989 38 E CA 1.186 57.628 56.400 0.070 0.000 0.800 38 E CB -0.839 28.877 29.700 0.027 0.000 0.746 38 E HN 0.107 nan 8.360 nan 0.000 0.452 39 F N 0.998 120.962 119.950 0.022 0.000 2.051 39 F HA 0.077 4.605 4.527 0.002 0.000 0.296 39 F C 3.072 178.901 175.800 0.049 0.000 1.122 39 F CA 0.645 58.688 58.000 0.072 0.000 1.201 39 F CB -1.274 37.765 39.000 0.065 0.000 0.978 39 F HN 0.316 nan 8.300 nan 0.000 0.472 40 A N 0.204 123.170 122.820 0.242 0.000 1.929 40 A HA -0.361 3.960 4.320 0.002 0.000 0.221 40 A C 2.404 180.045 177.584 0.095 0.000 1.211 40 A CA 3.566 55.680 52.037 0.127 0.000 0.657 40 A CB -1.429 17.619 19.000 0.079 0.000 0.827 40 A HN 0.391 nan 8.150 nan 0.000 0.462 41 K N -1.447 119.009 120.400 0.093 0.000 2.062 41 K HA 0.029 4.351 4.320 0.002 0.000 0.205 41 K C 2.401 179.045 176.600 0.072 0.000 1.051 41 K CA 2.532 58.858 56.287 0.066 0.000 0.941 41 K CB -1.211 31.319 32.500 0.050 0.000 0.719 41 K HN 0.851 nan 8.250 nan 0.000 0.440 42 K N -0.178 120.288 120.400 0.109 0.000 2.029 42 K HA 0.401 4.723 4.320 0.002 0.000 0.205 42 K C 1.356 178.002 176.600 0.077 0.000 1.042 42 K CA 0.868 57.226 56.287 0.118 0.000 0.949 42 K CB -0.644 31.975 32.500 0.198 0.000 0.740 42 K HN 0.296 nan 8.250 nan 0.000 0.442 43 L N 1.754 123.005 121.223 0.047 0.000 2.349 43 L HA 0.552 4.894 4.340 0.002 0.000 0.275 43 L C 1.258 178.110 176.870 -0.029 0.000 1.115 43 L CA 0.134 54.930 54.840 -0.074 0.000 0.820 43 L CB 0.578 42.503 42.059 -0.224 0.000 1.135 43 L HN 0.672 nan 8.230 nan 0.000 0.445 44 K N 2.536 122.910 120.400 -0.043 0.000 3.165 44 K HA 0.746 5.067 4.320 0.002 0.000 0.259 44 K C 0.171 176.761 176.600 -0.016 0.000 1.282 44 K CA 0.427 56.704 56.287 -0.018 0.000 1.259 44 K CB -0.090 32.401 32.500 -0.016 0.000 1.546 44 K HN 1.125 nan 8.250 nan 0.000 0.384 45 A N -0.303 122.510 122.820 -0.012 0.000 2.414 45 A HA 0.833 5.154 4.320 0.002 0.000 0.278 45 A C -0.005 177.592 177.584 0.022 0.000 1.228 45 A CA -0.473 51.562 52.037 -0.004 0.000 0.857 45 A CB 0.891 19.875 19.000 -0.026 0.000 1.389 45 A HN 0.260 nan 8.150 nan 0.000 0.452 46 T N 1.299 115.870 114.554 0.027 0.000 2.733 46 T HA 0.456 4.808 4.350 0.002 0.000 0.294 46 T C -0.495 174.240 174.700 0.058 0.000 0.956 46 T CA 0.076 62.199 62.100 0.038 0.000 0.987 46 T CB -0.148 68.737 68.868 0.029 0.000 0.920 46 T HN 0.425 nan 8.240 nan 0.000 0.470 47 I N 3.848 124.464 120.570 0.076 0.000 2.306 47 I HA 0.320 4.491 4.170 0.002 0.000 0.288 47 I C 0.262 176.431 176.117 0.085 0.000 1.036 47 I CA -0.879 60.485 61.300 0.106 0.000 1.221 47 I CB 0.266 38.351 38.000 0.143 0.000 1.385 47 I HN 0.604 nan 8.210 nan 0.000 0.472 48 I N 5.246 125.862 120.570 0.078 0.000 2.307 48 I HA 0.290 4.462 4.170 0.002 0.000 0.289 48 I C 0.542 176.708 176.117 0.080 0.000 1.021 48 I CA -0.760 60.577 61.300 0.062 0.000 1.224 48 I CB 0.459 38.477 38.000 0.030 0.000 1.376 48 I HN 0.784 nan 8.210 nan 0.000 0.470 49 H N 4.873 123.936 119.070 -0.011 0.000 2.742 49 H HA 0.637 5.195 4.556 0.002 0.000 0.302 49 H C 0.270 175.574 175.328 -0.039 0.000 1.069 49 H CA 0.684 56.713 56.048 -0.032 0.000 1.446 49 H CB 0.755 30.493 29.762 -0.040 0.000 1.462 49 H HN 0.894 nan 8.280 nan 0.000 0.499 50 G N 3.982 112.537 108.800 -0.409 0.000 2.339 50 G HA2 -0.095 3.866 3.960 0.002 0.000 0.302 50 G HA3 -0.095 3.866 3.960 0.002 0.000 0.302 50 G C -1.607 173.159 174.900 -0.223 0.000 1.425 50 G CA -0.907 43.943 45.100 -0.417 0.000 0.899 50 G HN 0.592 nan 8.290 nan 0.000 0.619 51 D N 0.267 120.515 120.400 -0.253 0.000 2.338 51 D HA 0.398 5.040 4.640 0.002 0.000 0.255 51 D C 1.705 178.019 176.300 0.023 0.000 1.237 51 D CA 0.781 54.706 54.000 -0.125 0.000 0.883 51 D CB 1.077 41.729 40.800 -0.247 0.000 1.087 51 D HN 0.663 nan 8.370 nan 0.000 0.485 52 G N 2.500 111.331 108.800 0.052 0.000 2.479 52 G HA2 -0.265 3.696 3.960 0.002 0.000 0.220 52 G HA3 -0.265 3.696 3.960 0.002 0.000 0.220 52 G C 1.403 176.391 174.900 0.147 0.000 1.115 52 G CA 1.089 46.231 45.100 0.070 0.000 0.757 52 G HN 0.548 nan 8.290 nan 0.000 0.560 53 S N -0.452 115.397 115.700 0.248 0.000 2.527 53 S HA 0.078 4.549 4.470 0.002 0.000 0.222 53 S C 0.586 175.406 174.600 0.366 0.000 0.985 53 S CA -0.280 58.146 58.200 0.376 0.000 0.921 53 S CB -0.148 63.230 63.200 0.296 0.000 0.772 53 S HN 0.383 nan 8.310 nan 0.000 0.529 54 H N 1.923 121.074 119.070 0.135 0.000 2.723 54 H HA 0.563 5.120 4.556 0.002 0.000 0.294 54 H C 1.435 176.845 175.328 0.136 0.000 1.079 54 H CA 0.431 56.550 56.048 0.119 0.000 1.411 54 H CB 1.195 30.989 29.762 0.054 0.000 1.439 54 H HN 0.280 nan 8.280 nan 0.000 0.474 55 K N 3.056 123.603 120.400 0.245 0.000 2.089 55 K HA -0.273 4.049 4.320 0.002 0.000 0.210 55 K C 2.184 178.963 176.600 0.298 0.000 1.048 55 K CA 2.166 58.642 56.287 0.316 0.000 0.926 55 K CB -1.423 31.212 32.500 0.225 0.000 0.714 55 K HN 0.796 nan 8.250 nan 0.000 0.448 56 E N 1.137 121.465 120.200 0.213 0.000 2.058 56 E HA -0.118 4.233 4.350 0.002 0.000 0.194 56 E C 2.064 178.740 176.600 0.127 0.000 0.997 56 E CA 1.473 57.969 56.400 0.159 0.000 0.801 56 E CB -0.500 29.277 29.700 0.129 0.000 0.746 56 E HN 0.533 nan 8.360 nan 0.000 0.450 57 I N 0.842 121.478 120.570 0.110 0.000 2.127 57 I HA -0.230 3.942 4.170 0.002 0.000 0.241 57 I C 2.822 178.949 176.117 0.016 0.000 1.075 57 I CA 1.191 62.515 61.300 0.040 0.000 1.334 57 I CB -1.432 36.572 38.000 0.006 0.000 1.040 57 I HN 0.279 nan 8.210 nan 0.000 0.405 58 L N 0.197 121.415 121.223 -0.009 0.000 2.079 58 L HA -0.155 4.187 4.340 0.002 0.000 0.210 58 L C 2.779 179.593 176.870 -0.095 0.000 1.081 58 L CA 1.539 56.255 54.840 -0.207 0.000 0.752 58 L CB -1.630 40.069 42.059 -0.601 0.000 0.896 58 L HN 0.366 nan 8.230 nan 0.000 0.433 59 R N -0.616 119.989 120.500 0.175 0.000 2.081 59 R HA -0.149 4.192 4.340 0.002 0.000 0.235 59 R C 2.110 178.480 176.300 0.116 0.000 1.131 59 R CA 1.693 57.941 56.100 0.247 0.000 0.960 59 R CB -0.470 29.969 30.300 0.230 0.000 0.856 59 R HN 0.524 nan 8.270 nan 0.000 0.436 60 D N 0.461 120.904 120.400 0.072 0.000 2.144 60 D HA -0.111 4.530 4.640 0.002 0.000 0.200 60 D C 1.674 177.991 176.300 0.028 0.000 0.978 60 D CA 1.398 55.425 54.000 0.045 0.000 0.833 60 D CB -0.143 40.676 40.800 0.031 0.000 0.961 60 D HN 0.257 nan 8.370 nan 0.000 0.470 61 A N 0.530 123.354 122.820 0.006 0.000 2.119 61 A HA 0.120 4.442 4.320 0.002 0.000 0.217 61 A C 1.181 178.763 177.584 -0.003 0.000 1.153 61 A CA 1.808 53.839 52.037 -0.010 0.000 0.692 61 A CB -0.707 18.265 19.000 -0.046 0.000 0.799 61 A HN 0.321 nan 8.150 nan 0.000 0.458 62 E N -1.141 119.071 120.200 0.020 0.000 2.271 62 E HA -0.056 4.295 4.350 0.002 0.000 0.223 62 E C 0.538 177.156 176.600 0.029 0.000 1.223 62 E CA 0.791 57.221 56.400 0.051 0.000 0.704 62 E CB -2.951 26.777 29.700 0.046 0.000 1.194 62 E HN 2.109 nan 8.360 nan 0.000 0.375 63 V N -1.645 118.252 119.914 -0.029 0.000 2.446 63 V HA 0.760 4.882 4.120 0.002 0.000 0.276 63 V C 0.611 176.749 176.094 0.073 0.000 1.030 63 V CA 0.613 62.871 62.300 -0.071 0.000 1.033 63 V CB 0.744 32.390 31.823 -0.295 0.000 0.993 63 V HN 1.678 nan 8.190 nan 0.000 0.477 64 S N 3.998 119.732 115.700 0.057 0.000 2.690 64 S HA 0.731 5.202 4.470 0.002 0.000 0.291 64 S C 1.296 175.938 174.600 0.070 0.000 1.138 64 S CA -0.336 57.913 58.200 0.081 0.000 1.013 64 S CB 1.257 64.489 63.200 0.053 0.000 1.053 64 S HN 1.585 nan 8.310 nan 0.000 0.539 65 K N 1.157 121.599 120.400 0.071 0.000 2.089 65 K HA -0.160 4.162 4.320 0.002 0.000 0.210 65 K C 1.395 178.015 176.600 0.034 0.000 1.048 65 K CA 2.333 58.653 56.287 0.054 0.000 0.926 65 K CB -1.025 31.499 32.500 0.039 0.000 0.714 65 K HN 0.714 nan 8.250 nan 0.000 0.448 66 N N 0.700 119.417 118.700 0.029 0.000 2.422 66 N HA -0.016 4.725 4.740 0.002 0.000 0.181 66 N C -0.451 175.066 175.510 0.012 0.000 1.080 66 N CA 0.131 53.193 53.050 0.020 0.000 0.893 66 N CB 0.049 38.549 38.487 0.022 0.000 0.973 66 N HN 0.513 nan 8.380 nan 0.000 0.456 67 D N 0.406 120.812 120.400 0.010 0.000 2.378 67 D HA 0.025 4.666 4.640 0.002 0.000 0.238 67 D C 0.146 176.433 176.300 -0.022 0.000 1.180 67 D CA 0.216 54.211 54.000 -0.007 0.000 0.895 67 D CB 1.405 42.198 40.800 -0.012 0.000 1.192 67 D HN -0.210 nan 8.370 nan 0.000 0.438 68 V N 1.838 121.726 119.914 -0.044 0.000 2.311 68 V HA 0.194 4.316 4.120 0.002 0.000 0.275 68 V C 0.297 176.357 176.094 -0.057 0.000 1.022 68 V CA -0.854 61.412 62.300 -0.056 0.000 0.830 68 V CB 1.324 33.089 31.823 -0.096 0.000 1.012 68 V HN 0.182 nan 8.190 nan 0.000 0.452 69 V N 5.809 125.698 119.914 -0.043 0.000 2.461 69 V HA 0.302 4.424 4.120 0.002 0.000 0.275 69 V C 0.154 176.233 176.094 -0.025 0.000 1.047 69 V CA -0.272 62.003 62.300 -0.041 0.000 0.955 69 V CB 1.699 33.494 31.823 -0.048 0.000 0.988 69 V HN 0.637 nan 8.190 nan 0.000 0.471 70 V N 7.241 127.141 119.914 -0.023 0.000 2.334 70 V HA 0.447 4.568 4.120 0.002 0.000 0.281 70 V C -0.062 176.039 176.094 0.013 0.000 1.016 70 V CA -0.346 61.949 62.300 -0.009 0.000 0.832 70 V CB 1.446 33.255 31.823 -0.024 0.000 0.999 70 V HN 0.664 nan 8.190 nan 0.000 0.439 71 I N 5.286 125.875 120.570 0.032 0.000 2.304 71 I HA 0.262 4.433 4.170 0.002 0.000 0.291 71 I C 0.404 176.549 176.117 0.046 0.000 1.018 71 I CA -0.104 61.228 61.300 0.052 0.000 1.260 71 I CB 1.425 39.477 38.000 0.086 0.000 1.390 71 I HN 0.350 nan 8.210 nan 0.000 0.475 72 L N 3.923 125.175 121.223 0.048 0.000 3.014 72 L HA 0.175 4.516 4.340 0.002 0.000 0.263 72 L C 1.035 177.933 176.870 0.047 0.000 1.207 72 L CA -0.213 54.653 54.840 0.042 0.000 1.017 72 L CB -0.218 41.872 42.059 0.051 0.000 1.360 72 L HN 0.847 nan 8.230 nan 0.000 0.560 73 T N -0.441 114.146 114.554 0.055 0.000 2.918 73 T HA 0.175 4.526 4.350 0.002 0.000 0.302 73 T C -0.706 174.020 174.700 0.043 0.000 1.045 73 T CA -0.971 61.163 62.100 0.056 0.000 1.114 73 T CB 1.226 70.136 68.868 0.070 0.000 0.965 73 T HN 0.203 nan 8.240 nan 0.000 0.540 74 P HA 0.072 nan 4.420 nan 0.000 0.237 74 P C 0.198 177.518 177.300 0.033 0.000 1.178 74 P CA 0.395 63.512 63.100 0.028 0.000 0.766 74 P CB 0.231 31.947 31.700 0.027 0.000 0.876 75 R N 0.689 121.218 120.500 0.049 0.000 2.239 75 R HA 0.140 4.482 4.340 0.002 0.000 0.332 75 R C 0.676 177.038 176.300 0.103 0.000 0.988 75 R CA -0.433 55.705 56.100 0.063 0.000 0.859 75 R CB 0.613 30.947 30.300 0.056 0.000 1.148 75 R HN -0.119 nan 8.270 nan 0.000 0.482 76 D N 2.506 122.974 120.400 0.114 0.000 2.123 76 D HA -0.243 4.399 4.640 0.002 0.000 0.196 76 D C 1.735 178.211 176.300 0.294 0.000 0.992 76 D CA 1.410 55.545 54.000 0.224 0.000 0.833 76 D CB 0.272 41.194 40.800 0.204 0.000 0.954 76 D HN 0.634 nan 8.370 nan 0.000 0.455 77 E N 1.327 121.633 120.200 0.176 0.000 2.118 77 E HA -0.149 4.203 4.350 0.002 0.000 0.195 77 E C 2.207 178.892 176.600 0.143 0.000 0.992 77 E CA 0.891 57.370 56.400 0.132 0.000 0.804 77 E CB -0.678 29.065 29.700 0.073 0.000 0.741 77 E HN 0.184 nan 8.360 nan 0.000 0.458 78 V N 2.108 122.105 119.914 0.138 0.000 2.283 78 V HA -0.239 3.883 4.120 0.002 0.000 0.243 78 V C 1.992 178.223 176.094 0.228 0.000 1.039 78 V CA 2.031 64.422 62.300 0.151 0.000 1.016 78 V CB -0.859 31.026 31.823 0.104 0.000 0.650 78 V HN 0.200 nan 8.190 nan 0.000 0.449 79 N N 0.420 119.264 118.700 0.240 0.000 2.036 79 N HA -0.222 4.519 4.740 0.002 0.000 0.195 79 N C 1.704 177.393 175.510 0.298 0.000 1.037 79 N CA 1.648 54.872 53.050 0.291 0.000 0.855 79 N CB -0.566 38.124 38.487 0.338 0.000 1.033 79 N HN 0.383 nan 8.380 nan 0.000 0.423 80 L N -0.764 120.608 121.223 0.249 0.000 2.079 80 L HA -0.160 4.181 4.340 0.002 0.000 0.210 80 L C 1.990 178.848 176.870 -0.020 0.000 1.081 80 L CA 1.158 55.902 54.840 -0.159 0.000 0.752 80 L CB -0.215 41.592 42.059 -0.419 0.000 0.896 80 L HN 0.149 nan 8.230 nan 0.000 0.433 81 F N -0.191 119.742 119.950 -0.027 0.000 2.060 81 F HA -0.256 4.272 4.527 0.003 0.000 0.295 81 F C 2.492 178.298 175.800 0.010 0.000 1.120 81 F CA 2.058 60.050 58.000 -0.013 0.000 1.205 81 F CB -0.393 38.609 39.000 0.002 0.000 0.986 81 F HN -0.149 nan 8.300 nan 0.000 0.470 82 I N 0.758 121.468 120.570 0.234 0.000 2.236 82 I HA -0.350 3.821 4.170 0.002 0.000 0.249 82 I C 2.770 178.869 176.117 -0.030 0.000 1.102 82 I CA 1.015 62.377 61.300 0.104 0.000 1.365 82 I CB -2.333 35.760 38.000 0.154 0.000 1.051 82 I HN 0.515 nan 8.210 nan 0.000 0.420 83 A N -0.634 122.182 122.820 -0.007 0.000 1.835 83 A HA -0.240 4.082 4.320 0.002 0.000 0.215 83 A C 2.213 179.740 177.584 -0.095 0.000 1.199 83 A CA 1.487 53.508 52.037 -0.027 0.000 0.615 83 A CB -0.730 18.275 19.000 0.008 0.000 0.838 83 A HN 0.531 nan 8.150 nan 0.000 0.444 84 Q N -0.887 118.815 119.800 -0.163 0.000 2.135 84 Q HA -0.199 4.143 4.340 0.002 0.000 0.204 84 Q C 2.115 177.986 176.000 -0.215 0.000 0.981 84 Q CA 1.594 57.283 55.803 -0.189 0.000 0.856 84 Q CB -0.599 28.005 28.738 -0.224 0.000 0.902 84 Q HN 0.596 nan 8.270 nan 0.000 0.425 85 L N -0.090 120.924 121.223 -0.349 0.000 2.017 85 L HA -0.134 4.208 4.340 0.002 0.000 0.208 85 L C 2.302 179.190 176.870 0.031 0.000 1.073 85 L CA 1.233 55.917 54.840 -0.259 0.000 0.745 85 L CB -0.523 41.297 42.059 -0.398 0.000 0.894 85 L HN -0.050 nan 8.230 nan 0.000 0.432 86 V N -0.574 119.329 119.914 -0.019 0.000 2.427 86 V HA -0.303 3.819 4.120 0.002 0.000 0.248 86 V C 2.438 178.580 176.094 0.080 0.000 1.051 86 V CA 2.154 64.467 62.300 0.021 0.000 1.048 86 V CB -0.232 31.544 31.823 -0.077 0.000 0.666 86 V HN 0.446 nan 8.190 nan 0.000 0.456 87 M N -0.448 119.161 119.600 0.015 0.000 2.160 87 M HA -0.085 4.396 4.480 0.002 0.000 0.264 87 M C 2.511 178.818 176.300 0.012 0.000 1.073 87 M CA 2.233 57.539 55.300 0.010 0.000 1.142 87 M CB -0.445 32.143 32.600 -0.020 0.000 1.358 87 M HN 0.367 nan 8.290 nan 0.000 0.422 88 K N -0.163 120.229 120.400 -0.014 0.000 2.067 88 K HA -0.068 4.254 4.320 0.002 0.000 0.203 88 K C 1.455 178.035 176.600 -0.033 0.000 1.048 88 K CA 1.473 57.741 56.287 -0.031 0.000 0.954 88 K CB -0.861 31.603 32.500 -0.059 0.000 0.737 88 K HN 0.320 nan 8.250 nan 0.000 0.444 89 D N -1.534 118.853 120.400 -0.021 0.000 2.305 89 D HA 0.120 4.761 4.640 0.002 0.000 0.206 89 D C 0.669 176.804 176.300 -0.276 0.000 0.974 89 D CA 0.674 54.595 54.000 -0.131 0.000 0.871 89 D CB 0.266 40.984 40.800 -0.137 0.000 0.947 89 D HN 0.436 nan 8.370 nan 0.000 0.516 90 F N -0.574 119.350 119.950 -0.043 0.000 2.746 90 F HA 0.243 4.771 4.527 0.002 0.000 0.313 90 F C 1.634 177.420 175.800 -0.024 0.000 1.095 90 F CA 0.136 58.119 58.000 -0.028 0.000 1.224 90 F CB 0.905 39.890 39.000 -0.024 0.000 1.060 90 F HN -0.091 nan 8.300 nan 0.000 0.584 91 G N 1.341 110.210 108.800 0.115 0.000 2.160 91 G HA2 -0.263 3.698 3.960 0.002 0.000 0.251 91 G HA3 -0.263 3.698 3.960 0.002 0.000 0.251 91 G C -0.002 174.934 174.900 0.061 0.000 1.008 91 G CA 0.140 45.275 45.100 0.059 0.000 0.724 91 G HN 0.123 nan 8.290 nan 0.000 0.514 92 V N 0.254 120.212 119.914 0.074 0.000 2.446 92 V HA 0.478 4.600 4.120 0.002 0.000 0.276 92 V C 1.772 177.878 176.094 0.021 0.000 1.030 92 V CA 1.506 63.830 62.300 0.040 0.000 1.033 92 V CB 0.410 32.247 31.823 0.023 0.000 0.993 92 V HN 0.739 nan 8.190 nan 0.000 0.477 93 K N 5.287 125.696 120.400 0.015 0.000 2.116 93 K HA 0.086 4.407 4.320 0.002 0.000 0.203 93 K C 1.181 177.785 176.600 0.006 0.000 1.052 93 K CA 0.772 57.065 56.287 0.009 0.000 0.952 93 K CB -0.080 32.426 32.500 0.009 0.000 0.729 93 K HN 0.669 nan 8.250 nan 0.000 0.446 94 R N 0.761 121.262 120.500 0.002 0.000 2.230 94 R HA 0.442 4.783 4.340 0.002 0.000 0.337 94 R C -1.312 174.984 176.300 -0.006 0.000 1.063 94 R CA -0.434 55.663 56.100 -0.004 0.000 0.935 94 R CB 1.351 31.643 30.300 -0.013 0.000 1.121 94 R HN 0.159 nan 8.270 nan 0.000 0.486 95 V N 3.829 123.747 119.914 0.005 0.000 2.487 95 V HA 0.375 4.497 4.120 0.002 0.000 0.298 95 V C -0.177 175.932 176.094 0.025 0.000 1.028 95 V CA -0.906 61.401 62.300 0.013 0.000 0.860 95 V CB 2.126 33.963 31.823 0.024 0.000 0.991 95 V HN 0.354 nan 8.190 nan 0.000 0.427 96 V N 3.458 123.382 119.914 0.017 0.000 2.459 96 V HA 0.718 4.840 4.120 0.002 0.000 0.295 96 V C 0.009 176.122 176.094 0.033 0.000 1.029 96 V CA -0.161 62.150 62.300 0.019 0.000 0.874 96 V CB 1.927 33.746 31.823 -0.008 0.000 0.985 96 V HN 0.917 nan 8.190 nan 0.000 0.438 97 S N 4.434 120.158 115.700 0.039 0.000 2.536 97 S HA 0.735 5.206 4.470 0.002 0.000 0.287 97 S C -1.014 173.548 174.600 -0.064 0.000 1.101 97 S CA -0.556 57.661 58.200 0.027 0.000 0.950 97 S CB 1.458 64.741 63.200 0.137 0.000 1.056 97 S HN 0.503 nan 8.310 nan 0.000 0.481 98 L N 3.667 124.849 121.223 -0.069 0.000 2.426 98 L HA 0.457 4.799 4.340 0.002 0.000 0.271 98 L C -0.639 176.081 176.870 -0.248 0.000 1.169 98 L CA 0.308 55.081 54.840 -0.111 0.000 0.836 98 L CB 1.355 43.383 42.059 -0.053 0.000 1.112 98 L HN 0.521 nan 8.230 nan 0.000 0.465 99 V N 4.334 124.073 119.914 -0.293 0.000 2.380 99 V HA 0.261 4.382 4.120 0.002 0.000 0.286 99 V C 0.396 176.365 176.094 -0.208 0.000 1.015 99 V CA -0.642 61.402 62.300 -0.427 0.000 0.834 99 V CB 1.217 32.660 31.823 -0.633 0.000 1.009 99 V HN 0.779 nan 8.190 nan 0.000 0.428 100 N N 1.983 120.600 118.700 -0.138 0.000 2.062 100 N HA -0.089 4.652 4.740 0.002 0.000 0.191 100 N C 0.835 176.318 175.510 -0.045 0.000 1.042 100 N CA 0.940 53.952 53.050 -0.064 0.000 0.845 100 N CB 0.032 38.502 38.487 -0.029 0.000 1.024 100 N HN 0.715 nan 8.380 nan 0.000 0.424 101 D N 1.118 121.499 120.400 -0.032 0.000 2.339 101 D HA 0.042 4.683 4.640 0.002 0.000 0.256 101 D C -1.593 174.697 176.300 -0.015 0.000 1.214 101 D CA -2.055 51.940 54.000 -0.007 0.000 0.877 101 D CB 1.002 41.814 40.800 0.020 0.000 1.111 101 D HN 0.098 nan 8.370 nan 0.000 0.478 102 P HA -0.154 nan 4.420 nan 0.000 0.217 102 P C 1.340 178.648 177.300 0.012 0.000 1.148 102 P CA 1.120 64.217 63.100 -0.005 0.000 0.834 102 P CB 0.097 31.799 31.700 0.003 0.000 0.783 103 G N 0.193 109.006 108.800 0.023 0.000 2.450 103 G HA2 -0.240 3.722 3.960 0.002 0.000 0.220 103 G HA3 -0.240 3.722 3.960 0.002 0.000 0.220 103 G C 1.458 176.394 174.900 0.061 0.000 1.130 103 G CA 0.521 45.644 45.100 0.038 0.000 0.760 103 G HN 0.257 nan 8.290 nan 0.000 0.557 104 N N 0.112 118.854 118.700 0.070 0.000 2.467 104 N HA 0.062 4.803 4.740 0.002 0.000 0.184 104 N C 2.106 177.728 175.510 0.188 0.000 1.106 104 N CA 0.062 53.201 53.050 0.148 0.000 0.892 104 N CB -0.017 38.577 38.487 0.178 0.000 0.969 104 N HN 0.170 nan 8.380 nan 0.000 0.454 105 M N 1.165 120.807 119.600 0.071 0.000 2.149 105 M HA -0.148 4.333 4.480 0.002 0.000 0.261 105 M C 2.280 178.664 176.300 0.140 0.000 1.064 105 M CA 1.618 56.952 55.300 0.056 0.000 1.102 105 M CB -1.207 31.402 32.600 0.015 0.000 1.369 105 M HN 0.369 nan 8.290 nan 0.000 0.408 106 E N 0.271 120.542 120.200 0.119 0.000 2.031 106 E HA -0.154 4.198 4.350 0.002 0.000 0.193 106 E C 2.155 178.826 176.600 0.119 0.000 0.994 106 E CA 1.918 58.379 56.400 0.101 0.000 0.800 106 E CB -1.374 28.368 29.700 0.070 0.000 0.752 106 E HN 0.347 nan 8.360 nan 0.000 0.447 107 I N -0.436 120.216 120.570 0.136 0.000 2.361 107 I HA -0.106 4.065 4.170 0.002 0.000 0.251 107 I C 2.371 178.515 176.117 0.045 0.000 1.133 107 I CA 1.483 62.827 61.300 0.073 0.000 1.413 107 I CB -1.064 36.958 38.000 0.038 0.000 1.073 107 I HN 0.536 nan 8.210 nan 0.000 0.424 108 F N 1.562 121.522 119.950 0.017 0.000 2.146 108 F HA -0.046 4.482 4.527 0.002 0.000 0.298 108 F C 2.656 178.463 175.800 0.011 0.000 1.096 108 F CA 2.287 60.296 58.000 0.015 0.000 1.275 108 F CB -1.080 37.931 39.000 0.017 0.000 1.008 108 F HN 0.269 nan 8.300 nan 0.000 0.480 109 K N 0.364 120.880 120.400 0.194 0.000 2.001 109 K HA -0.150 4.171 4.320 0.002 0.000 0.208 109 K C 2.144 178.780 176.600 0.059 0.000 1.048 109 K CA 1.750 58.100 56.287 0.106 0.000 0.932 109 K CB -1.325 31.225 32.500 0.084 0.000 0.715 109 K HN 0.099 nan 8.250 nan 0.000 0.437 110 K N -0.416 120.012 120.400 0.047 0.000 2.113 110 K HA -0.063 4.259 4.320 0.002 0.000 0.208 110 K C 2.376 178.974 176.600 -0.003 0.000 1.047 110 K CA 1.786 58.084 56.287 0.018 0.000 0.928 110 K CB -0.456 32.052 32.500 0.013 0.000 0.716 110 K HN 0.523 nan 8.250 nan 0.000 0.446 111 M N -1.292 118.293 119.600 -0.024 0.000 2.492 111 M HA 0.205 4.687 4.480 0.002 0.000 0.262 111 M C 1.692 177.976 176.300 -0.027 0.000 1.090 111 M CA 1.147 56.416 55.300 -0.053 0.000 1.110 111 M CB -0.610 31.914 32.600 -0.128 0.000 1.407 111 M HN 0.546 nan 8.290 nan 0.000 0.470 112 G N 0.035 108.838 108.800 0.005 0.000 2.141 112 G HA2 -0.208 3.753 3.960 0.002 0.000 0.231 112 G HA3 -0.208 3.753 3.960 0.002 0.000 0.231 112 G C 0.274 175.192 174.900 0.030 0.000 0.984 112 G CA 0.164 45.274 45.100 0.016 0.000 0.660 112 G HN 0.693 nan 8.290 nan 0.000 0.525 113 I N 1.669 122.271 120.570 0.053 0.000 2.471 113 I HA 0.783 4.954 4.170 0.002 0.000 0.286 113 I C 1.129 177.316 176.117 0.115 0.000 1.079 113 I CA 0.361 61.720 61.300 0.099 0.000 1.398 113 I CB 0.386 38.494 38.000 0.180 0.000 1.403 113 I HN 1.148 nan 8.210 nan 0.000 0.530 114 T N 3.066 117.666 114.554 0.077 0.000 2.869 114 T HA 0.575 4.926 4.350 0.002 0.000 0.295 114 T C 0.260 174.995 174.700 0.058 0.000 0.987 114 T CA 0.330 62.465 62.100 0.058 0.000 1.109 114 T CB 0.432 69.319 68.868 0.030 0.000 0.932 114 T HN 1.681 nan 8.240 nan 0.000 0.518 115 T N -0.384 114.193 114.554 0.039 0.000 2.885 115 T HA 0.700 5.051 4.350 0.002 0.000 0.285 115 T C 0.334 175.026 174.700 -0.014 0.000 1.019 115 T CA -0.552 61.547 62.100 -0.001 0.000 1.010 115 T CB 0.880 69.727 68.868 -0.035 0.000 1.022 115 T HN 1.121 nan 8.240 nan 0.000 0.466 116 V N 4.285 124.181 119.914 -0.030 0.000 2.715 116 V HA 0.415 4.537 4.120 0.002 0.000 0.299 116 V C 0.996 177.075 176.094 -0.026 0.000 1.054 116 V CA -0.958 61.329 62.300 -0.022 0.000 1.077 116 V CB -0.187 31.622 31.823 -0.023 0.000 0.972 116 V HN 0.893 nan 8.190 nan 0.000 0.484 117 L N 4.311 125.528 121.223 -0.009 0.000 2.615 117 L HA -0.043 4.298 4.340 0.002 0.000 0.284 117 L C 0.968 177.829 176.870 -0.016 0.000 1.237 117 L CA 0.616 55.454 54.840 -0.003 0.000 0.905 117 L CB -0.470 41.596 42.059 0.013 0.000 1.149 117 L HN 1.023 nan 8.230 nan 0.000 0.499 118 N N 2.349 121.036 118.700 -0.020 0.000 2.468 118 N HA -0.050 4.692 4.740 0.002 0.000 0.265 118 N C 0.999 176.500 175.510 -0.016 0.000 1.199 118 N CA -0.016 53.016 53.050 -0.030 0.000 0.928 118 N CB 1.173 39.641 38.487 -0.031 0.000 1.059 118 N HN 0.487 nan 8.380 nan 0.000 0.467 119 L N 3.830 125.042 121.223 -0.018 0.000 1.976 119 L HA -0.153 4.189 4.340 0.002 0.000 0.209 119 L C 2.874 179.742 176.870 -0.004 0.000 1.071 119 L CA 2.660 57.495 54.840 -0.008 0.000 0.746 119 L CB -1.754 40.301 42.059 -0.006 0.000 0.890 119 L HN 0.960 nan 8.230 nan 0.000 0.432 120 T N -2.678 111.872 114.554 -0.007 0.000 2.849 120 T HA -0.238 4.114 4.350 0.002 0.000 0.270 120 T C 1.763 176.464 174.700 0.001 0.000 1.066 120 T CA 2.330 64.429 62.100 -0.002 0.000 1.130 120 T CB -0.588 68.279 68.868 -0.002 0.000 0.864 120 T HN 0.663 nan 8.240 nan 0.000 0.481 121 T N 2.100 116.655 114.554 0.001 0.000 2.668 121 T HA 0.083 4.434 4.350 0.002 0.000 0.262 121 T C 1.892 176.596 174.700 0.008 0.000 1.045 121 T CA 1.476 63.580 62.100 0.006 0.000 1.152 121 T CB -0.534 68.338 68.868 0.007 0.000 0.864 121 T HN 0.302 nan 8.240 nan 0.000 0.419 122 L N 0.755 121.982 121.223 0.007 0.000 1.990 122 L HA -0.183 4.159 4.340 0.002 0.000 0.213 122 L C 2.854 179.727 176.870 0.005 0.000 1.072 122 L CA 1.237 56.082 54.840 0.008 0.000 0.755 122 L CB -0.842 41.222 42.059 0.009 0.000 0.889 122 L HN 0.193 nan 8.230 nan 0.000 0.432 123 I N -0.912 119.659 120.570 0.003 0.000 2.194 123 I HA -0.301 3.870 4.170 0.002 0.000 0.246 123 I C 2.615 178.734 176.117 0.002 0.000 1.093 123 I CA 1.991 63.292 61.300 0.001 0.000 1.355 123 I CB -1.707 36.294 38.000 0.000 0.000 1.046 123 I HN 0.468 nan 8.210 nan 0.000 0.413 124 T N 0.387 114.944 114.554 0.006 0.000 2.746 124 T HA -0.175 4.177 4.350 0.002 0.000 0.267 124 T C 1.820 176.528 174.700 0.014 0.000 1.039 124 T CA 1.654 63.761 62.100 0.011 0.000 1.142 124 T CB -0.485 68.391 68.868 0.014 0.000 0.866 124 T HN 0.452 nan 8.240 nan 0.000 0.444 125 N N 1.026 119.732 118.700 0.011 0.000 2.166 125 N HA -0.071 4.671 4.740 0.002 0.000 0.186 125 N C 2.060 177.572 175.510 0.003 0.000 1.019 125 N CA 1.428 54.483 53.050 0.008 0.000 0.856 125 N CB -0.723 37.766 38.487 0.003 0.000 0.993 125 N HN 0.413 nan 8.380 nan 0.000 0.426 126 T N 1.075 115.629 114.554 -0.000 0.000 2.737 126 T HA -0.017 4.335 4.350 0.002 0.000 0.265 126 T C 2.376 177.070 174.700 -0.010 0.000 1.038 126 T CA 1.427 63.524 62.100 -0.006 0.000 1.144 126 T CB -0.721 68.144 68.868 -0.005 0.000 0.866 126 T HN 0.224 nan 8.240 nan 0.000 0.434 127 V N 1.430 121.339 119.914 -0.008 0.000 2.295 127 V HA -0.113 4.009 4.120 0.002 0.000 0.246 127 V C 2.280 178.362 176.094 -0.020 0.000 1.049 127 V CA 2.621 64.909 62.300 -0.019 0.000 1.024 127 V CB -0.764 31.050 31.823 -0.015 0.000 0.648 127 V HN 0.441 nan 8.190 nan 0.000 0.447 128 E N -0.042 120.166 120.200 0.012 0.000 2.204 128 E HA -0.062 4.289 4.350 0.002 0.000 0.195 128 E C 2.198 178.838 176.600 0.067 0.000 0.990 128 E CA 1.198 57.634 56.400 0.060 0.000 0.821 128 E CB -0.164 29.596 29.700 0.099 0.000 0.750 128 E HN 0.742 nan 8.360 nan 0.000 0.477 129 A N 0.668 123.504 122.820 0.027 0.000 1.930 129 A HA -0.110 4.212 4.320 0.002 0.000 0.217 129 A C 2.499 180.076 177.584 -0.012 0.000 1.175 129 A CA 1.709 53.754 52.037 0.014 0.000 0.627 129 A CB -1.072 17.921 19.000 -0.012 0.000 0.815 129 A HN 0.329 nan 8.150 nan 0.000 0.443 130 L N -0.225 120.975 121.223 -0.039 0.000 2.109 130 L HA -0.034 4.308 4.340 0.002 0.000 0.207 130 L C 2.862 179.657 176.870 -0.124 0.000 1.086 130 L CA 2.272 57.073 54.840 -0.065 0.000 0.760 130 L CB -2.155 39.868 42.059 -0.060 0.000 0.910 130 L HN 0.648 nan 8.230 nan 0.000 0.437 131 I N -3.496 116.954 120.570 -0.200 0.000 2.252 131 I HA 0.059 4.231 4.170 0.002 0.000 0.245 131 I C 1.339 177.078 176.117 -0.630 0.000 1.102 131 I CA 0.074 61.100 61.300 -0.457 0.000 1.385 131 I CB -1.633 35.998 38.000 -0.615 0.000 1.064 131 I HN 0.412 nan 8.210 nan 0.000 0.414 132 F N 2.352 122.288 119.950 -0.023 0.000 2.451 132 F HA 0.539 5.067 4.527 0.001 0.000 0.367 132 F C -1.691 174.089 175.800 -0.033 0.000 1.100 132 F CA -2.755 55.230 58.000 -0.025 0.000 1.171 132 F CB 0.688 39.674 39.000 -0.024 0.000 1.405 132 F HN -0.067 nan 8.300 nan 0.000 0.482 133 P HA -0.024 nan 4.420 nan 0.000 0.227 133 P C 0.105 177.421 177.300 0.026 0.000 1.161 133 P CA 0.919 64.038 63.100 0.031 0.000 0.788 133 P CB 0.486 32.185 31.700 -0.001 0.000 0.822 134 D N 0.332 120.764 120.400 0.052 0.000 2.894 134 D HA 0.325 4.966 4.640 0.002 0.000 0.248 134 D C 0.457 176.767 176.300 0.016 0.000 1.291 134 D CA 0.371 54.385 54.000 0.023 0.000 0.840 134 D CB 0.032 40.847 40.800 0.025 0.000 1.044 134 D HN 0.299 nan 8.370 nan 0.000 0.484 135 E N -0.960 119.249 120.200 0.014 0.000 2.343 135 E HA 0.546 4.897 4.350 0.002 0.000 0.278 135 E C -0.418 176.166 176.600 -0.027 0.000 0.910 135 E CA -0.965 55.426 56.400 -0.015 0.000 0.757 135 E CB 0.302 29.983 29.700 -0.032 0.000 1.218 135 E HN 0.112 nan 8.360 nan 0.000 0.435 136 F N 1.117 121.042 119.950 -0.042 0.000 2.484 136 F HA 0.535 5.064 4.527 0.002 0.000 0.355 136 F C 1.048 176.819 175.800 -0.048 0.000 1.170 136 F CA 0.163 58.131 58.000 -0.053 0.000 1.025 136 F CB -1.292 37.682 39.000 -0.043 0.000 1.107 136 F HN 1.168 nan 8.300 nan 0.000 0.589 137 S N 2.699 118.362 115.700 -0.061 0.000 2.499 137 S HA 0.680 5.151 4.470 0.002 0.000 0.279 137 S C 0.667 175.221 174.600 -0.077 0.000 1.219 137 S CA -0.135 58.036 58.200 -0.049 0.000 1.062 137 S CB 0.151 63.328 63.200 -0.037 0.000 0.978 137 S HN 2.111 nan 8.310 nan 0.000 0.489 138 S N 1.286 116.957 115.700 -0.049 0.000 2.510 138 S HA 0.637 5.109 4.470 0.002 0.000 0.279 138 S C 1.107 175.667 174.600 -0.067 0.000 1.284 138 S CA -0.021 58.148 58.200 -0.052 0.000 1.059 138 S CB -0.645 nan 63.200 nan 0.000 0.901 138 S HN 1.653 nan 8.310 nan 0.000 0.491 139 I N 1.929 122.421 120.570 -0.130 0.000 5.379 139 I HA 0.712 4.884 4.170 0.002 0.000 0.163 139 I C 1.228 177.352 176.117 0.011 0.000 0.944 139 I CA 0.841 62.073 61.300 -0.114 0.000 1.448 139 I CB -1.254 nan 38.000 nan 0.000 1.292 139 I HN 1.189 nan 8.210 nan 0.000 0.446 140 I N 1.741 122.376 120.570 0.108 0.000 2.339 140 I HA 0.709 4.880 4.170 0.002 0.000 0.290 140 I C -2.458 173.772 176.117 0.189 0.000 0.994 140 I CA -2.392 58.992 61.300 0.140 0.000 1.191 140 I CB 0.437 nan 38.000 nan 0.000 1.343 140 I HN 0.609 nan 8.210 nan 0.000 0.458 141 P HA 0.450 nan 4.420 nan 0.000 0.267 141 P C 0.596 177.953 177.300 0.095 0.000 1.209 141 P CA 0.377 63.544 63.100 0.111 0.000 0.763 141 P CB 0.739 32.481 31.700 0.069 0.000 0.816 142 L N 4.268 125.547 121.223 0.092 0.000 2.606 142 L HA 0.229 4.571 4.340 0.002 0.000 0.148 142 L C 1.131 178.018 176.870 0.029 0.000 1.534 142 L CA 0.149 55.014 54.840 0.042 0.000 2.847 142 L CB -1.877 40.187 42.059 0.009 0.000 2.929 142 L HN 0.339 nan 8.230 nan 0.000 0.814 143 E N 0.177 120.387 120.200 0.016 0.000 2.390 143 E HA 0.448 4.799 4.350 0.002 0.000 0.261 143 E C 0.688 177.302 176.600 0.023 0.000 1.076 143 E CA 0.790 57.199 56.400 0.015 0.000 0.905 143 E CB 0.433 30.137 29.700 0.007 0.000 0.984 143 E HN 0.842 nan 8.360 nan 0.000 0.427 144 Q N 1.609 121.423 119.800 0.023 0.000 2.282 144 Q HA 0.318 4.660 4.340 0.002 0.000 0.276 144 Q C 0.924 176.938 176.000 0.023 0.000 1.198 144 Q CA 0.623 56.441 55.803 0.025 0.000 0.943 144 Q CB -0.729 28.023 28.738 0.024 0.000 1.275 144 Q HN 0.922 nan 8.270 nan 0.000 0.424 145 G N -0.108 108.708 108.800 0.027 0.000 2.175 145 G HA2 -0.008 3.954 3.960 0.002 0.000 0.182 145 G HA3 -0.008 3.954 3.960 0.002 0.000 0.182 145 G C 0.023 174.941 174.900 0.029 0.000 1.003 145 G CA -0.036 45.079 45.100 0.025 0.000 0.666 145 G HN 1.534 nan 8.290 nan 0.000 0.506 146 I N 0.495 121.086 120.570 0.035 0.000 2.503 146 I HA 0.821 4.993 4.170 0.002 0.000 0.282 146 I C 0.180 176.339 176.117 0.069 0.000 1.059 146 I CA -0.668 60.659 61.300 0.045 0.000 1.081 146 I CB 0.492 38.511 38.000 0.031 0.000 1.210 146 I HN 0.799 nan 8.210 nan 0.000 0.450 147 E N 3.457 123.709 120.200 0.086 0.000 2.248 147 E HA 0.740 5.091 4.350 0.002 0.000 0.272 147 E C -0.953 175.772 176.600 0.209 0.000 1.008 147 E CA -0.619 55.853 56.400 0.120 0.000 0.856 147 E CB 1.749 31.498 29.700 0.082 0.000 1.120 147 E HN 0.788 nan 8.360 nan 0.000 0.397 148 F N 2.752 122.726 119.950 0.040 0.000 2.363 148 F HA 0.488 5.016 4.527 0.003 0.000 0.366 148 F C -0.844 175.004 175.800 0.080 0.000 1.083 148 F CA -1.312 56.724 58.000 0.060 0.000 1.176 148 F CB -0.118 38.916 39.000 0.056 0.000 1.432 148 F HN 0.405 nan 8.300 nan 0.000 0.482 149 L N 2.350 123.574 121.223 0.002 0.000 2.448 149 L HA 0.834 5.176 4.340 0.002 0.000 0.258 149 L C 0.385 177.122 176.870 -0.222 0.000 1.104 149 L CA -0.415 54.350 54.840 -0.125 0.000 0.800 149 L CB 1.189 43.226 42.059 -0.036 0.000 1.241 149 L HN 0.743 nan 8.230 nan 0.000 0.472 150 S N -1.986 113.574 115.700 -0.233 0.000 2.533 150 S HA 0.862 5.334 4.470 0.002 0.000 0.271 150 S C -0.928 173.526 174.600 -0.242 0.000 1.143 150 S CA -0.186 57.811 58.200 -0.339 0.000 0.891 150 S CB 1.103 63.929 63.200 -0.624 0.000 1.105 150 S HN 1.692 nan 8.310 nan 0.000 0.468 151 V N 0.332 120.112 119.914 -0.223 0.000 2.709 151 V HA 0.898 5.019 4.120 0.002 0.000 0.308 151 V C 0.106 176.112 176.094 -0.147 0.000 1.062 151 V CA -0.723 61.490 62.300 -0.145 0.000 0.901 151 V CB 1.054 32.825 31.823 -0.086 0.000 1.003 151 V HN 1.377 nan 8.190 nan 0.000 0.425 152 N N 2.155 120.789 118.700 -0.110 0.000 2.408 152 N HA 0.710 5.451 4.740 0.002 0.000 0.260 152 N C -0.404 175.074 175.510 -0.054 0.000 1.242 152 N CA 0.127 53.127 53.050 -0.083 0.000 0.959 152 N CB 1.608 40.057 38.487 -0.063 0.000 1.201 152 N HN 1.112 nan 8.380 nan 0.000 0.511 153 V N 0.544 120.434 119.914 -0.039 0.000 2.448 153 V HA 0.669 4.791 4.120 0.002 0.000 0.295 153 V C 0.603 176.687 176.094 -0.017 0.000 1.025 153 V CA -0.661 61.624 62.300 -0.025 0.000 0.859 153 V CB 0.774 32.586 31.823 -0.020 0.000 0.988 153 V HN 1.109 nan 8.190 nan 0.000 0.431 154 E N 2.129 122.321 120.200 -0.013 0.000 2.301 154 E HA 0.523 4.874 4.350 0.002 0.000 0.275 154 E C 1.121 177.717 176.600 -0.006 0.000 1.030 154 E CA 0.104 56.499 56.400 -0.008 0.000 0.852 154 E CB 0.789 30.486 29.700 -0.005 0.000 1.060 154 E HN 1.018 nan 8.360 nan 0.000 0.401 155 E N 0.324 120.521 120.200 -0.004 0.000 2.171 155 E HA -0.054 4.297 4.350 0.002 0.000 0.197 155 E C 1.330 177.928 176.600 -0.003 0.000 0.997 155 E CA 1.732 58.130 56.400 -0.003 0.000 0.810 155 E CB -0.800 28.899 29.700 -0.002 0.000 0.738 155 E HN 1.039 nan 8.360 nan 0.000 0.467 156 D N 0.368 120.767 120.400 -0.003 0.000 3.133 156 D HA 0.475 5.117 4.640 0.002 0.000 0.288 156 D C 0.300 176.598 176.300 -0.004 0.000 1.346 156 D CA 0.388 54.387 54.000 -0.002 0.000 0.934 156 D CB -0.298 40.501 40.800 -0.001 0.000 1.042 156 D HN 0.547 nan 8.370 nan 0.000 0.506 157 S N -0.656 115.041 115.700 -0.005 0.000 2.566 157 S HA 0.719 5.190 4.470 0.002 0.000 0.298 157 S C -1.726 172.871 174.600 -0.005 0.000 1.083 157 S CA -0.911 57.285 58.200 -0.006 0.000 0.978 157 S CB 2.604 65.799 63.200 -0.008 0.000 1.073 157 S HN 0.016 nan 8.310 nan 0.000 0.491 158 P HA 0.060 nan 4.420 nan 0.000 0.219 158 P C 1.803 179.101 177.300 -0.003 0.000 1.150 158 P CA 1.232 64.330 63.100 -0.004 0.000 0.814 158 P CB -0.530 31.167 31.700 -0.005 0.000 0.787 159 V N 0.985 120.897 119.914 -0.004 0.000 2.594 159 V HA -0.000 4.121 4.120 0.002 0.000 0.253 159 V C 1.744 177.838 176.094 -0.001 0.000 1.069 159 V CA 1.883 64.182 62.300 -0.003 0.000 1.082 159 V CB -1.594 30.227 31.823 -0.005 0.000 0.680 159 V HN 0.080 nan 8.190 nan 0.000 0.469 160 V N 0.457 120.369 119.914 -0.002 0.000 2.540 160 V HA 0.506 4.627 4.120 0.002 0.000 0.297 160 V C 1.553 177.648 176.094 0.000 0.000 1.024 160 V CA 0.570 62.869 62.300 -0.001 0.000 1.105 160 V CB -0.427 31.394 31.823 -0.002 0.000 0.938 160 V HN 1.863 nan 8.190 nan 0.000 0.482 161 G N 2.077 110.878 108.800 0.002 0.000 2.137 161 G HA2 0.219 4.180 3.960 0.002 0.000 0.237 161 G HA3 0.219 4.180 3.960 0.002 0.000 0.237 161 G C 0.182 175.083 174.900 0.003 0.000 1.002 161 G CA 0.786 45.887 45.100 0.002 0.000 0.702 161 G HN 2.185 nan 8.290 nan 0.000 0.515 162 K N -0.730 119.672 120.400 0.003 0.000 2.270 162 K HA 0.990 5.312 4.320 0.002 0.000 0.255 162 K C 0.124 176.728 176.600 0.006 0.000 0.936 162 K CA 0.547 56.837 56.287 0.004 0.000 0.809 162 K CB 0.917 33.419 32.500 0.004 0.000 1.131 162 K HN 1.594 nan 8.250 nan 0.000 0.427 163 K N 0.563 120.966 120.400 0.006 0.000 2.350 163 K HA 0.629 4.950 4.320 0.002 0.000 0.279 163 K C 1.615 178.220 176.600 0.009 0.000 1.027 163 K CA 0.309 56.601 56.287 0.008 0.000 0.969 163 K CB 0.004 32.508 32.500 0.007 0.000 0.954 163 K HN 1.731 nan 8.250 nan 0.000 0.474 164 L N 1.748 122.978 121.223 0.012 0.000 2.191 164 L HA -0.006 4.335 4.340 0.002 0.000 0.212 164 L C 2.821 179.699 176.870 0.013 0.000 1.103 164 L CA 2.982 57.830 54.840 0.014 0.000 0.769 164 L CB -2.208 39.862 42.059 0.018 0.000 0.908 164 L HN 1.048 nan 8.230 nan 0.000 0.438 165 K N -0.417 119.989 120.400 0.011 0.000 2.062 165 K HA -0.198 4.123 4.320 0.002 0.000 0.205 165 K C 1.958 178.563 176.600 0.008 0.000 1.051 165 K CA 1.562 57.855 56.287 0.009 0.000 0.941 165 K CB -1.137 31.368 32.500 0.008 0.000 0.719 165 K HN 0.706 nan 8.250 nan 0.000 0.440 166 D N -0.210 120.194 120.400 0.007 0.000 2.269 166 D HA 0.096 4.738 4.640 0.002 0.000 0.208 166 D C 1.069 177.373 176.300 0.006 0.000 0.963 166 D CA 0.980 54.983 54.000 0.006 0.000 0.864 166 D CB -0.505 40.299 40.800 0.005 0.000 0.936 166 D HN 0.451 nan 8.370 nan 0.000 0.505 167 L N 1.434 122.661 121.223 0.008 0.000 2.477 167 L HA 0.365 4.706 4.340 0.002 0.000 0.272 167 L C -1.885 174.990 176.870 0.008 0.000 1.157 167 L CA -0.959 53.885 54.840 0.008 0.000 0.889 167 L CB -0.846 41.219 42.059 0.010 0.000 1.158 167 L HN -0.096 nan 8.230 nan 0.000 0.473 168 P HA 0.559 nan 4.420 nan 0.000 0.234 168 P C -0.213 177.092 177.300 0.008 0.000 1.799 168 P CA -0.110 62.994 63.100 0.007 0.000 1.118 168 P CB 0.280 31.983 31.700 0.005 0.000 1.827 169 L N 4.080 125.309 121.223 0.010 0.000 2.375 169 L HA 0.695 5.037 4.340 0.002 0.000 0.271 169 L C -1.646 175.231 176.870 0.012 0.000 1.107 169 L CA -1.959 52.888 54.840 0.012 0.000 0.806 169 L CB -1.006 41.063 42.059 0.017 0.000 1.146 169 L HN 0.168 nan 8.230 nan 0.000 0.447 170 P HA 0.478 nan 4.420 nan 0.000 0.271 170 P C 1.341 178.649 177.300 0.013 0.000 1.233 170 P CA 0.430 63.537 63.100 0.011 0.000 0.789 170 P CB 0.371 32.078 31.700 0.011 0.000 0.951 171 R N 1.147 121.653 120.500 0.011 0.000 2.091 171 R HA -0.138 4.203 4.340 0.002 0.000 0.238 171 R C 1.003 177.310 176.300 0.012 0.000 1.136 171 R CA 2.103 58.209 56.100 0.010 0.000 0.959 171 R CB -1.839 28.466 30.300 0.008 0.000 0.856 171 R HN 0.586 nan 8.270 nan 0.000 0.437 172 D N 0.040 120.448 120.400 0.014 0.000 2.561 172 D HA 0.326 4.968 4.640 0.002 0.000 0.232 172 D C -0.232 176.081 176.300 0.022 0.000 1.198 172 D CA 0.808 54.818 54.000 0.016 0.000 0.826 172 D CB 0.285 41.094 40.800 0.015 0.000 0.992 172 D HN 0.704 nan 8.370 nan 0.000 0.490 173 S N 0.064 115.778 115.700 0.024 0.000 2.513 173 S HA 0.787 5.258 4.470 0.002 0.000 0.299 173 S C -0.061 174.560 174.600 0.035 0.000 1.087 173 S CA -0.677 57.543 58.200 0.034 0.000 1.012 173 S CB 1.149 64.368 63.200 0.032 0.000 1.044 173 S HN 0.162 nan 8.310 nan 0.000 0.485 174 I N 0.517 121.115 120.570 0.047 0.000 2.512 174 I HA 0.814 4.986 4.170 0.002 0.000 0.287 174 I C 0.217 176.377 176.117 0.072 0.000 1.069 174 I CA -0.905 60.424 61.300 0.047 0.000 1.056 174 I CB 0.294 38.314 38.000 0.033 0.000 1.229 174 I HN 1.382 nan 8.210 nan 0.000 0.429 175 I N 4.452 125.061 120.570 0.065 0.000 2.349 175 I HA 0.659 4.831 4.170 0.002 0.000 0.302 175 I C 1.404 177.577 176.117 0.094 0.000 1.180 175 I CA 0.444 61.794 61.300 0.083 0.000 1.405 175 I CB -0.517 37.519 38.000 0.061 0.000 1.474 175 I HN 1.637 nan 8.210 nan 0.000 0.632 176 A N 3.777 126.675 122.820 0.130 0.000 1.877 176 A HA 0.489 4.810 4.320 0.002 0.000 0.216 176 A C 1.521 179.166 177.584 0.102 0.000 1.186 176 A CA 1.677 53.776 52.037 0.103 0.000 0.620 176 A CB -0.073 18.992 19.000 0.108 0.000 0.822 176 A HN 2.425 nan 8.150 nan 0.000 0.443 177 A N -2.603 120.318 122.820 0.168 0.000 2.513 177 A HA 0.596 4.918 4.320 0.002 0.000 0.296 177 A C -0.545 177.163 177.584 0.207 0.000 1.052 177 A CA 0.113 52.242 52.037 0.152 0.000 0.714 177 A CB 0.304 19.370 19.000 0.111 0.000 1.279 177 A HN 1.597 nan 8.150 nan 0.000 0.397 178 I N 0.482 121.134 120.570 0.136 0.000 2.428 178 I HA 0.852 5.024 4.170 0.002 0.000 0.296 178 I C 0.285 176.478 176.117 0.126 0.000 0.985 178 I CA -0.254 61.118 61.300 0.120 0.000 1.260 178 I CB 0.968 39.010 38.000 0.069 0.000 1.389 178 I HN 1.797 nan 8.210 nan 0.000 0.484 179 V N 4.465 124.455 119.914 0.126 0.000 2.327 179 V HA 0.798 4.919 4.120 0.002 0.000 0.272 179 V C 0.425 176.559 176.094 0.066 0.000 1.019 179 V CA -0.573 61.798 62.300 0.118 0.000 0.814 179 V CB 0.670 32.612 31.823 0.199 0.000 1.040 179 V HN 1.513 nan 8.190 nan 0.000 0.440 180 R N 3.626 124.156 120.500 0.049 0.000 2.248 180 R HA 0.596 4.938 4.340 0.002 0.000 0.337 180 R C 1.172 177.489 176.300 0.028 0.000 1.106 180 R CA 0.210 56.329 56.100 0.031 0.000 0.959 180 R CB 0.236 30.551 30.300 0.025 0.000 1.075 180 R HN 2.611 nan 8.270 nan 0.000 0.480 181 G N 0.821 109.635 108.800 0.023 0.000 2.338 181 G HA2 0.166 4.128 3.960 0.002 0.000 0.296 181 G HA3 0.166 4.128 3.960 0.002 0.000 0.296 181 G C 1.269 176.183 174.900 0.024 0.000 1.040 181 G CA 0.933 46.045 45.100 0.019 0.000 1.004 181 G HN 2.442 nan 8.290 nan 0.000 0.509 182 G N -3.378 105.442 108.800 0.034 0.000 2.198 182 G HA2 0.320 4.281 3.960 0.002 0.000 0.257 182 G HA3 0.320 4.281 3.960 0.002 0.000 0.257 182 G C 0.621 175.543 174.900 0.035 0.000 1.042 182 G CA 1.062 46.184 45.100 0.038 0.000 0.791 182 G HN 2.426 nan 8.290 nan 0.000 0.502 183 V N -1.765 118.172 119.914 0.040 0.000 2.623 183 V HA 0.976 5.097 4.120 0.002 0.000 0.304 183 V C 0.504 176.624 176.094 0.043 0.000 1.054 183 V CA -0.397 61.923 62.300 0.034 0.000 0.882 183 V CB 1.569 33.407 31.823 0.025 0.000 1.002 183 V HN 1.830 nan 8.190 nan 0.000 0.424 184 L N 4.322 125.568 121.223 0.039 0.000 2.410 184 L HA 0.740 5.082 4.340 0.002 0.000 0.273 184 L C 0.115 177.008 176.870 0.038 0.000 1.144 184 L CA -0.359 54.507 54.840 0.044 0.000 0.863 184 L CB 0.464 42.540 42.059 0.027 0.000 1.140 184 L HN 0.877 nan 8.230 nan 0.000 0.463 185 V N 4.491 124.433 119.914 0.047 0.000 2.378 185 V HA 0.380 4.502 4.120 0.002 0.000 0.288 185 V C 0.299 176.417 176.094 0.039 0.000 1.016 185 V CA -0.926 61.397 62.300 0.038 0.000 0.840 185 V CB 1.462 33.308 31.823 0.039 0.000 0.994 185 V HN 0.691 nan 8.190 nan 0.000 0.431 186 V N 8.197 128.128 119.914 0.028 0.000 2.415 186 V HA 0.171 4.292 4.120 0.002 0.000 0.267 186 V C -1.624 174.485 176.094 0.026 0.000 1.042 186 V CA -1.154 61.160 62.300 0.025 0.000 1.000 186 V CB 0.749 32.581 31.823 0.015 0.000 1.015 186 V HN 0.777 nan 8.190 nan 0.000 0.478 187 P HA 0.284 nan 4.420 nan 0.000 0.267 187 P C 0.132 177.445 177.300 0.022 0.000 1.328 187 P CA 0.238 63.356 63.100 0.030 0.000 0.990 187 P CB 0.182 31.906 31.700 0.039 0.000 1.168 188 R N 1.976 122.487 120.500 0.018 0.000 2.574 188 R HA 0.505 4.846 4.340 0.002 0.000 0.266 188 R C 1.879 178.187 176.300 0.014 0.000 1.157 188 R CA 0.210 56.318 56.100 0.014 0.000 1.187 188 R CB -1.260 29.047 30.300 0.012 0.000 1.179 188 R HN 0.427 nan 8.270 nan 0.000 0.600 189 G N -1.022 107.785 108.800 0.011 0.000 2.433 189 G HA2 -0.135 3.827 3.960 0.002 0.000 0.216 189 G HA3 -0.135 3.827 3.960 0.002 0.000 0.216 189 G C 1.451 176.357 174.900 0.010 0.000 1.186 189 G CA 1.479 46.585 45.100 0.010 0.000 0.779 189 G HN 1.027 nan 8.290 nan 0.000 0.543 190 D N 0.254 120.659 120.400 0.009 0.000 2.358 190 D HA 0.288 4.929 4.640 0.002 0.000 0.241 190 D C 1.094 177.400 176.300 0.010 0.000 1.094 190 D CA 0.807 54.812 54.000 0.009 0.000 0.907 190 D CB -0.616 40.188 40.800 0.007 0.000 0.893 190 D HN 0.294 nan 8.370 nan 0.000 0.528 191 T N 0.943 115.504 114.554 0.012 0.000 2.870 191 T HA 0.520 4.871 4.350 0.002 0.000 0.300 191 T C 0.297 175.005 174.700 0.013 0.000 0.989 191 T CA 0.430 62.538 62.100 0.014 0.000 1.139 191 T CB 1.127 70.006 68.868 0.018 0.000 0.920 191 T HN 0.583 nan 8.240 nan 0.000 0.537 192 E N 1.111 121.318 120.200 0.012 0.000 2.133 192 E HA 0.612 4.964 4.350 0.002 0.000 0.274 192 E C 0.111 176.718 176.600 0.011 0.000 0.930 192 E CA -0.844 55.562 56.400 0.010 0.000 0.770 192 E CB 0.509 30.214 29.700 0.008 0.000 1.104 192 E HN 0.940 nan 8.360 nan 0.000 0.403 193 I N 1.693 122.269 120.570 0.010 0.000 2.576 193 I HA 0.615 4.787 4.170 0.002 0.000 0.288 193 I C 0.828 176.948 176.117 0.006 0.000 1.126 193 I CA 0.146 61.452 61.300 0.009 0.000 1.362 193 I CB -0.776 37.228 38.000 0.008 0.000 1.419 193 I HN 1.156 nan 8.210 nan 0.000 0.533 194 L N 4.391 125.618 121.223 0.006 0.000 2.421 194 L HA 0.927 5.269 4.340 0.002 0.000 0.263 194 L C 1.163 178.033 176.870 0.000 0.000 1.122 194 L CA -0.368 54.474 54.840 0.004 0.000 0.804 194 L CB 0.178 42.240 42.059 0.005 0.000 1.150 194 L HN 1.694 nan 8.230 nan 0.000 0.457 195 S N 0.140 115.840 115.700 -0.001 0.000 2.481 195 S HA 0.545 5.017 4.470 0.002 0.000 0.282 195 S C 1.464 176.062 174.600 -0.004 0.000 1.243 195 S CA 0.525 58.723 58.200 -0.003 0.000 1.078 195 S CB -0.377 62.821 63.200 -0.003 0.000 0.916 195 S HN 2.747 nan 8.310 nan 0.000 0.495 196 G N 2.808 111.604 108.800 -0.008 0.000 2.278 196 G HA2 -0.142 3.820 3.960 0.002 0.000 0.210 196 G HA3 -0.142 3.820 3.960 0.002 0.000 0.210 196 G C -0.225 174.669 174.900 -0.010 0.000 1.000 196 G CA -0.096 44.999 45.100 -0.009 0.000 0.635 196 G HN 0.689 nan 8.290 nan 0.000 0.495 197 D N 2.056 122.452 120.400 -0.007 0.000 2.425 197 D HA 0.532 5.173 4.640 0.002 0.000 0.247 197 D C 0.698 176.985 176.300 -0.021 0.000 1.147 197 D CA 1.072 55.070 54.000 -0.003 0.000 0.879 197 D CB 1.079 41.883 40.800 0.007 0.000 1.179 197 D HN 0.767 nan 8.370 nan 0.000 0.456 198 K N 1.109 121.492 120.400 -0.027 0.000 2.263 198 K HA 0.651 4.972 4.320 0.002 0.000 0.282 198 K C -0.150 176.397 176.600 -0.088 0.000 1.089 198 K CA -0.603 55.630 56.287 -0.091 0.000 0.907 198 K CB 0.174 32.604 32.500 -0.117 0.000 1.148 198 K HN 0.515 nan 8.250 nan 0.000 0.470 199 L N 3.103 124.261 121.223 -0.109 0.000 2.257 199 L HA 0.764 5.106 4.340 0.002 0.000 0.290 199 L C -0.333 176.478 176.870 -0.098 0.000 1.044 199 L CA -1.116 53.703 54.840 -0.034 0.000 0.810 199 L CB -0.410 41.646 42.059 -0.005 0.000 1.193 199 L HN 0.778 nan 8.230 nan 0.000 0.425 200 Y N 2.673 123.000 120.300 0.046 0.000 2.319 200 Y HA 0.631 5.182 4.550 0.002 0.000 0.328 200 Y C 0.650 176.637 175.900 0.144 0.000 1.133 200 Y CA 0.497 58.642 58.100 0.075 0.000 1.265 200 Y CB 1.578 40.154 38.460 0.193 0.000 1.218 200 Y HN 0.850 nan 8.280 nan 0.000 0.508 201 V N 3.583 123.668 119.914 0.285 0.000 2.709 201 V HA 0.675 4.797 4.120 0.002 0.000 0.308 201 V C -0.849 175.452 176.094 0.346 0.000 1.062 201 V CA -0.997 61.447 62.300 0.240 0.000 0.901 201 V CB 1.851 33.741 31.823 0.112 0.000 1.003 201 V HN 0.542 nan 8.190 nan 0.000 0.425 202 I N 4.129 124.857 120.570 0.264 0.000 2.330 202 I HA 0.868 5.040 4.170 0.002 0.000 0.289 202 I C 0.259 176.448 176.117 0.120 0.000 1.001 202 I CA -0.839 60.589 61.300 0.214 0.000 1.193 202 I CB 0.736 38.785 38.000 0.082 0.000 1.345 202 I HN 1.349 nan 8.210 nan 0.000 0.461 203 V N 3.803 123.783 119.914 0.110 0.000 2.888 203 V HA 0.854 4.976 4.120 0.002 0.000 0.309 203 V C 0.211 176.339 176.094 0.057 0.000 1.114 203 V CA -0.803 61.538 62.300 0.068 0.000 0.940 203 V CB 2.435 34.292 31.823 0.058 0.000 1.021 203 V HN 0.888 nan 8.190 nan 0.000 0.426 204 S N 3.318 119.042 115.700 0.040 0.000 2.564 204 S HA 0.516 4.987 4.470 0.002 0.000 0.278 204 S C 1.357 175.975 174.600 0.029 0.000 1.333 204 S CA 0.445 58.664 58.200 0.032 0.000 1.048 204 S CB 1.430 64.644 63.200 0.023 0.000 0.900 204 S HN 2.370 nan 8.310 nan 0.000 0.505 205 A N 2.553 125.389 122.820 0.028 0.000 1.948 205 A HA -0.001 4.321 4.320 0.002 0.000 0.220 205 A C 2.249 179.844 177.584 0.017 0.000 1.177 205 A CA 1.984 54.035 52.037 0.023 0.000 0.636 205 A CB -1.875 17.139 19.000 0.022 0.000 0.815 205 A HN 1.294 nan 8.150 nan 0.000 0.449 206 E N -1.015 119.195 120.200 0.016 0.000 2.533 206 E HA 0.376 4.728 4.350 0.002 0.000 0.201 206 E C 1.053 177.660 176.600 0.012 0.000 1.097 206 E CA 1.263 57.670 56.400 0.012 0.000 0.887 206 E CB -0.805 28.902 29.700 0.011 0.000 0.855 206 E HN 1.261 nan 8.360 nan 0.000 0.540 207 A N -2.124 120.704 122.820 0.014 0.000 2.716 207 A HA 0.527 4.848 4.320 0.002 0.000 0.252 207 A C 1.970 179.562 177.584 0.014 0.000 1.144 207 A CA 1.037 53.082 52.037 0.013 0.000 0.995 207 A CB -0.078 18.931 19.000 0.015 0.000 1.252 207 A HN 0.493 nan 8.150 nan 0.000 0.593 208 K N 0.737 121.146 120.400 0.015 0.000 2.057 208 K HA -0.066 4.256 4.320 0.002 0.000 0.206 208 K C 1.686 178.289 176.600 0.006 0.000 1.050 208 K CA 1.689 57.985 56.287 0.015 0.000 0.935 208 K CB -0.674 31.835 32.500 0.016 0.000 0.715 208 K HN 0.606 nan 8.250 nan 0.000 0.439 209 E N 0.218 120.420 120.200 0.002 0.000 2.085 209 E HA -0.162 4.190 4.350 0.002 0.000 0.194 209 E C 2.026 178.623 176.600 -0.004 0.000 0.994 209 E CA 1.944 58.342 56.400 -0.004 0.000 0.801 209 E CB -0.071 29.626 29.700 -0.005 0.000 0.743 209 E HN 0.643 nan 8.360 nan 0.000 0.453 210 T N 0.858 115.412 114.554 0.000 0.000 2.896 210 T HA -0.040 4.311 4.350 0.002 0.000 0.263 210 T C 2.148 176.849 174.700 0.002 0.000 1.050 210 T CA 1.166 63.266 62.100 0.000 0.000 1.140 210 T CB -0.409 68.461 68.868 0.003 0.000 0.877 210 T HN 0.241 nan 8.240 nan 0.000 0.457 211 V N 1.743 121.660 119.914 0.006 0.000 2.343 211 V HA -0.069 4.052 4.120 0.002 0.000 0.247 211 V C 2.637 178.732 176.094 0.003 0.000 1.051 211 V CA 2.862 65.167 62.300 0.009 0.000 1.036 211 V CB -1.562 30.271 31.823 0.017 0.000 0.654 211 V HN 0.569 nan 8.190 nan 0.000 0.451 212 E N -0.114 120.085 120.200 -0.003 0.000 2.072 212 E HA -0.248 4.103 4.350 0.002 0.000 0.191 212 E C 2.161 178.753 176.600 -0.014 0.000 0.985 212 E CA 1.125 57.518 56.400 -0.011 0.000 0.801 212 E CB -0.539 29.151 29.700 -0.017 0.000 0.750 212 E HN 0.831 nan 8.360 nan 0.000 0.452 213 E N 0.522 120.715 120.200 -0.012 0.000 2.160 213 E HA -0.180 4.171 4.350 0.002 0.000 0.195 213 E C 2.373 178.968 176.600 -0.009 0.000 0.991 213 E CA 2.160 58.553 56.400 -0.012 0.000 0.810 213 E CB -0.143 29.551 29.700 -0.011 0.000 0.742 213 E HN 0.688 nan 8.360 nan 0.000 0.466 214 T N -1.599 112.952 114.554 -0.005 0.000 2.852 214 T HA 0.019 4.370 4.350 0.002 0.000 0.256 214 T C 2.379 177.077 174.700 -0.004 0.000 1.038 214 T CA 1.492 63.590 62.100 -0.003 0.000 1.141 214 T CB -0.867 68.002 68.868 0.001 0.000 0.869 214 T HN 0.123 nan 8.240 nan 0.000 0.439 215 L N 0.958 122.178 121.223 -0.004 0.000 2.313 215 L HA 0.749 5.091 4.340 0.002 0.000 0.214 215 L C 1.720 178.583 176.870 -0.011 0.000 1.119 215 L CA 1.353 56.190 54.840 -0.005 0.000 0.809 215 L CB -1.827 40.230 42.059 -0.003 0.000 0.933 215 L HN 0.780 nan 8.230 nan 0.000 0.449 216 L N 0.000 121.214 121.223 -0.014 0.000 2.949 216 L HA 0.000 4.341 4.340 0.002 0.000 0.249 216 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 216 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502