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 1m9y_1_B DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.122 176.094 0.047 0.000 1.182 2 V CA 0.000 62.323 62.300 0.039 0.000 1.235 2 V CB 0.000 31.842 31.823 0.032 0.000 1.184 3 N N 4.027 122.765 118.700 0.064 0.000 2.412 3 N HA 0.201 4.941 4.740 -0.000 0.000 0.254 3 N C -2.425 173.114 175.510 0.049 0.000 1.232 3 N CA -0.560 52.532 53.050 0.070 0.000 0.880 3 N CB 0.616 39.167 38.487 0.107 0.000 1.076 3 N HN 0.400 nan 8.380 nan 0.000 0.458 4 P HA 0.093 nan 4.420 nan 0.000 0.269 4 P C -0.531 176.796 177.300 0.044 0.000 1.217 4 P CA 0.119 63.249 63.100 0.050 0.000 0.783 4 P CB 0.499 32.236 31.700 0.062 0.000 0.898 5 T N 0.948 115.540 114.554 0.063 0.000 2.879 5 T HA 0.457 4.807 4.350 -0.000 0.000 0.290 5 T C -0.536 174.243 174.700 0.132 0.000 0.993 5 T CA -0.375 61.770 62.100 0.075 0.000 0.975 5 T CB 1.022 69.924 68.868 0.056 0.000 0.981 5 T HN 0.041 nan 8.240 nan 0.000 0.439 6 V N 4.091 124.114 119.914 0.180 0.000 2.864 6 V HA 0.804 4.924 4.120 -0.000 0.000 0.314 6 V C -0.965 175.273 176.094 0.239 0.000 1.073 6 V CA -1.019 61.408 62.300 0.212 0.000 0.956 6 V CB 1.829 33.818 31.823 0.275 0.000 1.023 6 V HN 0.872 nan 8.190 nan 0.000 0.435 7 F N 1.794 121.818 119.950 0.122 0.000 2.577 7 F HA 0.898 5.425 4.527 -0.000 0.000 0.318 7 F C -1.684 174.329 175.800 0.354 0.000 1.065 7 F CA -1.121 56.925 58.000 0.077 0.000 0.929 7 F CB 1.599 40.631 39.000 0.053 0.000 1.237 7 F HN 0.216 nan 8.300 nan 0.000 0.468 8 F N 1.288 121.406 119.950 0.281 0.000 2.529 8 F HA 0.375 4.902 4.527 -0.000 0.000 0.320 8 F C -0.637 175.358 175.800 0.324 0.000 1.118 8 F CA -1.580 56.564 58.000 0.241 0.000 0.915 8 F CB 1.680 40.886 39.000 0.343 0.000 1.161 8 F HN 0.460 nan 8.300 nan 0.000 0.445 9 D N 3.858 124.558 120.400 0.499 0.000 2.317 9 D HA 0.334 4.974 4.640 -0.000 0.000 0.234 9 D C -0.040 176.406 176.300 0.244 0.000 1.112 9 D CA -0.004 54.190 54.000 0.324 0.000 0.840 9 D CB 1.440 42.411 40.800 0.284 0.000 1.078 9 D HN 0.080 nan 8.370 nan 0.000 0.486 10 I N 1.706 122.401 120.570 0.209 0.000 2.437 10 I HA 0.557 4.727 4.170 -0.000 0.000 0.298 10 I C 0.439 176.622 176.117 0.111 0.000 0.984 10 I CA -0.935 60.472 61.300 0.178 0.000 1.214 10 I CB 1.151 39.247 38.000 0.161 0.000 1.365 10 I HN 0.261 nan 8.210 nan 0.000 0.469 11 A N 5.879 128.749 122.820 0.084 0.000 2.423 11 A HA 0.843 5.163 4.320 -0.000 0.000 0.304 11 A C -1.170 176.407 177.584 -0.011 0.000 1.104 11 A CA -0.520 51.539 52.037 0.038 0.000 0.757 11 A CB 1.887 20.908 19.000 0.035 0.000 1.313 11 A HN 0.375 nan 8.150 nan 0.000 0.423 12 V N 2.206 122.080 119.914 -0.066 0.000 2.409 12 V HA 0.350 4.469 4.120 -0.000 0.000 0.290 12 V C -0.755 175.247 176.094 -0.153 0.000 1.017 12 V CA -0.365 61.817 62.300 -0.196 0.000 0.841 12 V CB 1.023 32.655 31.823 -0.318 0.000 1.003 12 V HN 0.994 nan 8.190 nan 0.000 0.426 13 D N 4.397 124.715 120.400 -0.136 0.000 2.701 13 D HA -0.205 4.435 4.640 -0.000 0.000 0.235 13 D C 1.382 177.655 176.300 -0.045 0.000 1.155 13 D CA 1.823 55.774 54.000 -0.082 0.000 0.649 13 D CB -0.953 39.797 40.800 -0.084 0.000 1.050 13 D HN 1.413 nan 8.370 nan 0.000 0.425 14 G N -0.436 108.345 108.800 -0.032 0.000 2.179 14 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 14 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 14 G C 0.075 174.972 174.900 -0.004 0.000 0.977 14 G CA 0.560 45.654 45.100 -0.011 0.000 0.641 14 G HN 0.506 nan 8.290 nan 0.000 0.533 15 E N 1.115 121.309 120.200 -0.010 0.000 2.216 15 E HA 0.430 4.780 4.350 -0.000 0.000 0.279 15 E C -2.430 174.177 176.600 0.013 0.000 0.997 15 E CA -2.104 54.297 56.400 0.002 0.000 0.817 15 E CB 1.406 31.107 29.700 0.001 0.000 1.096 15 E HN 0.123 nan 8.360 nan 0.000 0.393 16 P HA -0.077 nan 4.420 nan 0.000 0.267 16 P C -0.305 177.020 177.300 0.041 0.000 1.200 16 P CA 0.038 63.161 63.100 0.037 0.000 0.772 16 P CB 0.640 32.362 31.700 0.036 0.000 0.855 17 L N 1.776 123.032 121.223 0.054 0.000 2.588 17 L HA 0.614 4.954 4.340 -0.000 0.000 0.194 17 L C 0.751 177.655 176.870 0.056 0.000 1.070 17 L CA 1.657 56.535 54.840 0.063 0.000 0.852 17 L CB -0.281 41.824 42.059 0.077 0.000 1.199 17 L HN 0.639 nan 8.230 nan 0.000 0.486 18 G N -0.479 108.359 108.800 0.064 0.000 2.341 18 G HA2 0.232 4.192 3.960 -0.000 0.000 0.293 18 G HA3 0.232 4.192 3.960 -0.000 0.000 0.293 18 G C -1.670 173.276 174.900 0.076 0.000 1.298 18 G CA -0.604 44.527 45.100 0.052 0.000 0.868 18 G HN 0.241 nan 8.290 nan 0.000 0.540 19 R N -0.591 119.941 120.500 0.053 0.000 2.460 19 R HA 0.757 5.097 4.340 -0.000 0.000 0.303 19 R C -0.865 175.443 176.300 0.013 0.000 0.968 19 R CA -0.525 55.623 56.100 0.080 0.000 0.889 19 R CB 1.790 32.105 30.300 0.024 0.000 1.123 19 R HN 0.525 nan 8.270 nan 0.000 0.455 20 V N 2.778 122.689 119.914 -0.007 0.000 2.735 20 V HA 0.541 4.661 4.120 -0.000 0.000 0.310 20 V C -0.502 175.336 176.094 -0.426 0.000 1.061 20 V CA -0.813 61.352 62.300 -0.225 0.000 0.913 20 V CB 1.794 33.430 31.823 -0.312 0.000 1.005 20 V HN 0.992 nan 8.190 nan 0.000 0.428 21 S N 2.477 117.843 115.700 -0.557 0.000 2.599 21 S HA 0.912 5.381 4.470 -0.000 0.000 0.294 21 S C -1.301 172.805 174.600 -0.824 0.000 1.094 21 S CA -0.620 57.246 58.200 -0.556 0.000 0.931 21 S CB 1.962 65.054 63.200 -0.179 0.000 1.093 21 S HN 0.375 nan 8.310 nan 0.000 0.488 22 F N 0.322 120.182 119.950 -0.150 0.000 2.556 22 F HA 0.533 5.060 4.527 -0.000 0.000 0.314 22 F C 0.144 175.813 175.800 -0.218 0.000 1.106 22 F CA -0.770 57.084 58.000 -0.243 0.000 0.911 22 F CB 1.890 40.676 39.000 -0.357 0.000 1.190 22 F HN 0.802 nan 8.300 nan 0.000 0.448 23 E N 3.728 123.858 120.200 -0.117 0.000 2.227 23 E HA 0.482 4.832 4.350 -0.000 0.000 0.282 23 E C -1.454 174.855 176.600 -0.486 0.000 1.015 23 E CA -0.445 55.833 56.400 -0.204 0.000 0.823 23 E CB 0.892 30.496 29.700 -0.159 0.000 1.081 23 E HN 0.644 nan 8.360 nan 0.000 0.396 24 L N 4.944 125.981 121.223 -0.310 0.000 2.282 24 L HA 0.309 4.649 4.340 -0.000 0.000 0.288 24 L C -0.499 176.242 176.870 -0.214 0.000 1.033 24 L CA -0.964 53.683 54.840 -0.322 0.000 0.807 24 L CB 0.688 42.734 42.059 -0.022 0.000 1.209 24 L HN 0.636 nan 8.230 nan 0.000 0.423 25 F N 2.204 122.169 119.950 0.026 0.000 2.678 25 F HA 0.164 4.691 4.527 -0.000 0.000 0.358 25 F C 1.407 177.236 175.800 0.049 0.000 1.256 25 F CA -0.490 57.525 58.000 0.025 0.000 1.278 25 F CB -0.456 38.541 39.000 -0.005 0.000 1.681 25 F HN 0.572 nan 8.300 nan 0.000 0.661 26 A N 0.712 123.642 122.820 0.182 0.000 2.172 26 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 26 A C 2.069 179.714 177.584 0.102 0.000 1.154 26 A CA 1.349 53.460 52.037 0.123 0.000 0.701 26 A CB -0.454 18.598 19.000 0.087 0.000 0.789 26 A HN 0.579 nan 8.150 nan 0.000 0.465 27 D N -0.263 120.204 120.400 0.112 0.000 2.194 27 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 27 D C 1.466 177.798 176.300 0.053 0.000 0.964 27 D CA 0.922 54.962 54.000 0.067 0.000 0.846 27 D CB -0.175 40.658 40.800 0.055 0.000 0.962 27 D HN 0.299 nan 8.370 nan 0.000 0.490 28 K N 0.315 120.760 120.400 0.075 0.000 2.287 28 K HA 0.122 4.442 4.320 -0.000 0.000 0.199 28 K C 0.859 177.494 176.600 0.059 0.000 1.061 28 K CA 0.520 56.836 56.287 0.049 0.000 0.976 28 K CB 1.447 33.967 32.500 0.033 0.000 0.898 28 K HN 0.195 nan 8.250 nan 0.000 0.492 29 V N 0.069 120.042 119.914 0.099 0.000 2.464 29 V HA 0.230 4.350 4.120 -0.000 0.000 0.255 29 V C -2.244 173.901 176.094 0.085 0.000 0.946 29 V CA -1.441 60.910 62.300 0.085 0.000 0.988 29 V CB 1.171 33.068 31.823 0.123 0.000 1.210 29 V HN -0.147 nan 8.190 nan 0.000 0.523 30 P HA -0.213 nan 4.420 nan 0.000 0.215 30 P C 1.549 178.869 177.300 0.033 0.000 1.157 30 P CA 1.718 64.845 63.100 0.045 0.000 0.874 30 P CB 0.561 32.274 31.700 0.023 0.000 0.790 31 K N -0.679 119.720 120.400 -0.001 0.000 2.057 31 K HA -0.093 4.226 4.320 -0.000 0.000 0.207 31 K C 2.066 178.658 176.600 -0.014 0.000 1.049 31 K CA 1.916 58.178 56.287 -0.042 0.000 0.931 31 K CB -0.430 31.957 32.500 -0.187 0.000 0.714 31 K HN 0.043 nan 8.250 nan 0.000 0.440 32 T N 0.519 115.102 114.554 0.049 0.000 2.777 32 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 32 T C 1.837 176.463 174.700 -0.123 0.000 1.040 32 T CA 1.164 63.303 62.100 0.064 0.000 1.141 32 T CB -0.225 68.686 68.868 0.072 0.000 0.868 32 T HN 0.372 nan 8.240 nan 0.000 0.444 33 A N 1.556 124.379 122.820 0.006 0.000 1.902 33 A HA -0.124 4.195 4.320 -0.000 0.000 0.217 33 A C 2.211 179.849 177.584 0.090 0.000 1.181 33 A CA 1.989 54.086 52.037 0.100 0.000 0.623 33 A CB -0.562 18.523 19.000 0.141 0.000 0.818 33 A HN 0.478 nan 8.150 nan 0.000 0.443 34 E N 0.564 120.793 120.200 0.047 0.000 2.106 34 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 34 E C 1.786 178.351 176.600 -0.059 0.000 0.984 34 E CA 1.551 57.959 56.400 0.014 0.000 0.806 34 E CB -0.436 29.278 29.700 0.024 0.000 0.750 34 E HN 0.603 nan 8.360 nan 0.000 0.458 35 N N -0.525 118.119 118.700 -0.092 0.000 2.018 35 N HA -0.219 4.521 4.740 -0.000 0.000 0.196 35 N C 1.647 177.133 175.510 -0.041 0.000 1.043 35 N CA 1.830 54.773 53.050 -0.178 0.000 0.856 35 N CB -0.624 37.771 38.487 -0.153 0.000 1.042 35 N HN 0.291 nan 8.380 nan 0.000 0.423 36 F N 1.351 121.253 119.950 -0.080 0.000 2.095 36 F HA -0.102 4.424 4.527 -0.000 0.000 0.298 36 F C 2.638 178.460 175.800 0.036 0.000 1.104 36 F CA 1.533 59.566 58.000 0.055 0.000 1.232 36 F CB -0.354 38.696 39.000 0.085 0.000 0.987 36 F HN 0.038 nan 8.300 nan 0.000 0.475 37 R N 0.623 121.223 120.500 0.167 0.000 2.080 37 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 37 R C 2.331 178.552 176.300 -0.132 0.000 1.137 37 R CA 1.616 57.741 56.100 0.041 0.000 0.943 37 R CB -0.902 29.441 30.300 0.072 0.000 0.846 37 R HN 0.382 nan 8.270 nan 0.000 0.431 38 A N 1.111 123.827 122.820 -0.173 0.000 1.972 38 A HA -0.106 4.213 4.320 -0.000 0.000 0.219 38 A C 2.254 179.598 177.584 -0.401 0.000 1.169 38 A CA 1.182 53.059 52.037 -0.266 0.000 0.635 38 A CB -0.436 18.398 19.000 -0.277 0.000 0.810 38 A HN 0.382 nan 8.150 nan 0.000 0.446 39 L N -0.633 120.296 121.223 -0.490 0.000 2.291 39 L HA -0.081 4.259 4.340 -0.000 0.000 0.214 39 L C 2.523 178.949 176.870 -0.740 0.000 1.120 39 L CA 1.102 55.473 54.840 -0.780 0.000 0.799 39 L CB -0.210 41.183 42.059 -1.110 0.000 0.925 39 L HN 0.294 nan 8.230 nan 0.000 0.446 40 S N -0.970 114.451 115.700 -0.465 0.000 2.425 40 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 40 S C 1.996 176.455 174.600 -0.235 0.000 1.024 40 S CA 1.471 59.532 58.200 -0.232 0.000 0.951 40 S CB -0.085 63.025 63.200 -0.150 0.000 0.796 40 S HN 0.597 nan 8.310 nan 0.000 0.498 41 T N -1.685 112.726 114.554 -0.239 0.000 3.057 41 T HA 0.377 4.727 4.350 -0.000 0.000 0.254 41 T C 1.557 176.128 174.700 -0.215 0.000 1.094 41 T CA 0.807 62.794 62.100 -0.188 0.000 1.088 41 T CB 0.034 68.814 68.868 -0.147 0.000 0.934 41 T HN 0.503 nan 8.240 nan 0.000 0.497 42 G N 2.456 111.075 108.800 -0.302 0.000 2.143 42 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.249 42 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.249 42 G C 0.671 175.388 174.900 -0.305 0.000 0.981 42 G CA 0.495 45.406 45.100 -0.315 0.000 0.665 42 G HN 0.758 nan 8.290 nan 0.000 0.528 43 E N -0.044 119.977 120.200 -0.298 0.000 2.347 43 E HA -0.014 4.336 4.350 -0.000 0.000 0.196 43 E C 1.672 178.085 176.600 -0.310 0.000 1.008 43 E CA 0.818 57.069 56.400 -0.248 0.000 0.852 43 E CB -0.117 29.467 29.700 -0.194 0.000 0.783 43 E HN 0.369 nan 8.360 nan 0.000 0.505 44 K N 0.271 120.371 120.400 -0.500 0.000 2.444 44 K HA 0.089 4.409 4.320 -0.000 0.000 0.193 44 K C 1.102 177.355 176.600 -0.580 0.000 1.024 44 K CA 0.655 56.569 56.287 -0.622 0.000 1.077 44 K CB 0.767 32.647 32.500 -1.034 0.000 0.833 44 K HN 0.371 nan 8.250 nan 0.000 0.517 45 G N 2.038 110.578 108.800 -0.434 0.000 2.148 45 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.254 45 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.254 45 G C -0.002 174.809 174.900 -0.149 0.000 0.981 45 G CA 0.682 45.649 45.100 -0.221 0.000 0.670 45 G HN 0.400 nan 8.290 nan 0.000 0.528 46 F N -3.020 116.796 119.950 -0.223 0.000 2.686 46 F HA 0.850 5.377 4.527 -0.000 0.000 0.311 46 F C 0.509 175.954 175.800 -0.592 0.000 1.128 46 F CA -0.562 57.244 58.000 -0.323 0.000 0.946 46 F CB 1.061 39.944 39.000 -0.195 0.000 1.336 46 F HN 1.177 nan 8.300 nan 0.000 0.457 47 G N 0.162 108.495 108.800 -0.778 0.000 2.356 47 G HA2 0.077 4.037 3.960 -0.000 0.000 0.266 47 G HA3 0.077 4.037 3.960 -0.000 0.000 0.266 47 G C -1.143 173.269 174.900 -0.814 0.000 1.312 47 G CA -0.371 44.060 45.100 -1.116 0.000 0.922 47 G HN 0.649 nan 8.290 nan 0.000 0.480 48 Y N 0.825 120.868 120.300 -0.429 0.000 2.373 48 Y HA 0.229 4.779 4.550 -0.000 0.000 0.293 48 Y C 1.975 177.729 175.900 -0.244 0.000 1.129 48 Y CA 0.849 58.781 58.100 -0.280 0.000 1.226 48 Y CB -0.155 38.099 38.460 -0.344 0.000 1.000 48 Y HN 0.394 nan 8.280 nan 0.000 0.549 49 K N 0.503 120.842 120.400 -0.101 0.000 2.491 49 K HA 0.124 4.444 4.320 -0.000 0.000 0.279 49 K C 1.176 177.763 176.600 -0.022 0.000 1.026 49 K CA 1.118 57.358 56.287 -0.077 0.000 1.070 49 K CB -0.289 32.160 32.500 -0.084 0.000 0.887 49 K HN 0.562 nan 8.250 nan 0.000 0.481 50 G N 2.291 111.089 108.800 -0.004 0.000 2.176 50 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.253 50 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.253 50 G C 0.059 174.993 174.900 0.057 0.000 0.979 50 G CA 0.460 45.574 45.100 0.023 0.000 0.641 50 G HN 0.834 nan 8.290 nan 0.000 0.530 51 S N -0.571 115.181 115.700 0.087 0.000 2.681 51 S HA 0.734 5.204 4.470 -0.000 0.000 0.270 51 S C 0.776 175.433 174.600 0.095 0.000 1.209 51 S CA 0.025 58.323 58.200 0.163 0.000 0.988 51 S CB 1.867 65.209 63.200 0.235 0.000 1.006 51 S HN 1.781 nan 8.310 nan 0.000 0.558 52 C N -0.696 118.681 119.300 0.129 0.000 2.630 52 C HA 0.821 5.281 4.460 -0.000 0.000 0.346 52 C C -0.622 174.399 174.990 0.051 0.000 1.245 52 C CA -1.306 57.789 59.018 0.129 0.000 1.804 52 C CB -0.323 27.507 27.740 0.150 0.000 2.279 52 C HN 0.730 nan 8.230 nan 0.000 0.498 53 F N 2.432 122.431 119.950 0.081 0.000 2.368 53 F HA 0.313 4.840 4.527 -0.000 0.000 0.362 53 F C 1.998 177.807 175.800 0.015 0.000 1.137 53 F CA -0.040 57.976 58.000 0.027 0.000 1.161 53 F CB 0.263 39.288 39.000 0.041 0.000 1.265 53 F HN 0.815 nan 8.300 nan 0.000 0.530 54 H N 2.318 121.449 119.070 0.101 0.000 2.544 54 H HA 0.180 4.736 4.556 -0.000 0.000 0.269 54 H C 0.334 175.715 175.328 0.088 0.000 0.970 54 H CA 0.142 56.240 56.048 0.083 0.000 1.219 54 H CB 0.409 30.198 29.762 0.043 0.000 1.421 54 H HN 0.457 nan 8.280 nan 0.000 0.555 55 R N 1.033 121.257 120.500 -0.460 0.000 2.500 55 R HA 0.481 4.821 4.340 -0.000 0.000 0.299 55 R C -1.678 174.570 176.300 -0.087 0.000 1.038 55 R CA -0.404 55.548 56.100 -0.246 0.000 0.903 55 R CB 1.056 31.138 30.300 -0.364 0.000 1.177 55 R HN 0.125 nan 8.270 nan 0.000 0.455 56 I N 6.643 127.222 120.570 0.014 0.000 2.439 56 I HA 0.364 4.534 4.170 -0.000 0.000 0.285 56 I C -0.427 175.732 176.117 0.070 0.000 1.021 56 I CA -0.781 60.548 61.300 0.049 0.000 1.091 56 I CB 2.157 40.206 38.000 0.082 0.000 1.242 56 I HN 0.530 nan 8.210 nan 0.000 0.439 57 I N 8.009 128.634 120.570 0.090 0.000 2.405 57 I HA 0.318 4.488 4.170 -0.000 0.000 0.280 57 I C -2.396 173.817 176.117 0.159 0.000 1.027 57 I CA -1.959 59.437 61.300 0.160 0.000 1.161 57 I CB 1.453 39.646 38.000 0.321 0.000 1.300 57 I HN 0.148 nan 8.210 nan 0.000 0.463 58 P HA 0.071 nan 4.420 nan 0.000 0.265 58 P C 0.938 178.311 177.300 0.122 0.000 1.193 58 P CA 0.714 63.865 63.100 0.086 0.000 0.765 58 P CB 0.722 32.450 31.700 0.045 0.000 0.823 59 G N 1.389 110.263 108.800 0.123 0.000 2.176 59 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.253 59 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.253 59 G C 0.309 175.374 174.900 0.275 0.000 0.979 59 G CA 0.325 45.517 45.100 0.154 0.000 0.641 59 G HN 0.528 nan 8.290 nan 0.000 0.530 60 F N 0.395 120.396 119.950 0.086 0.000 2.182 60 F HA 0.699 5.226 4.527 -0.000 0.000 0.254 60 F C 0.356 176.217 175.800 0.102 0.000 0.972 60 F CA 1.578 59.646 58.000 0.114 0.000 1.182 60 F CB 0.298 39.361 39.000 0.105 0.000 1.382 60 F HN 0.562 nan 8.300 nan 0.000 0.718 61 M N -0.187 119.291 119.600 -0.203 0.000 2.853 61 M HA 0.481 4.961 4.480 -0.000 0.000 0.273 61 M C -2.022 174.220 176.300 -0.097 0.000 1.128 61 M CA -1.153 54.004 55.300 -0.239 0.000 0.814 61 M CB 1.538 33.820 32.600 -0.530 0.000 1.667 61 M HN -0.077 nan 8.290 nan 0.000 0.519 62 C N 1.447 120.763 119.300 0.027 0.000 2.322 62 C HA 0.824 5.284 4.460 -0.000 0.000 0.324 62 C C -0.591 174.555 174.990 0.261 0.000 1.284 62 C CA -0.342 58.745 59.018 0.114 0.000 1.606 62 C CB 1.114 28.890 27.740 0.060 0.000 2.251 62 C HN 0.862 nan 8.230 nan 0.000 0.502 63 Q N 1.934 121.826 119.800 0.153 0.000 2.333 63 Q HA 0.680 5.020 4.340 -0.000 0.000 0.267 63 Q C -0.218 175.613 176.000 -0.283 0.000 1.012 63 Q CA -0.087 55.683 55.803 -0.055 0.000 0.824 63 Q CB 1.860 30.492 28.738 -0.176 0.000 1.290 63 Q HN 0.989 nan 8.270 nan 0.000 0.449 64 G N 0.167 108.502 108.800 -0.776 0.000 2.911 64 G HA2 0.598 4.558 3.960 -0.000 0.000 0.299 64 G HA3 0.598 4.558 3.960 -0.000 0.000 0.299 64 G C 0.140 174.426 174.900 -1.023 0.000 1.283 64 G CA -0.230 44.268 45.100 -1.003 0.000 0.805 64 G HN 1.148 nan 8.290 nan 0.000 0.548 65 G N -0.749 107.688 108.800 -0.606 0.000 2.175 65 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 65 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 65 G C 0.116 175.138 174.900 0.203 0.000 0.982 65 G CA 0.644 45.735 45.100 -0.016 0.000 0.641 65 G HN 0.902 nan 8.290 nan 0.000 0.527 66 D N 0.906 121.296 120.400 -0.017 0.000 2.483 66 D HA 0.411 5.051 4.640 -0.000 0.000 0.220 66 D C 1.505 177.661 176.300 -0.239 0.000 1.173 66 D CA -0.870 53.010 54.000 -0.201 0.000 0.964 66 D CB -0.743 39.863 40.800 -0.324 0.000 1.046 66 D HN 0.369 nan 8.370 nan 0.000 0.517 67 F N 1.033 120.920 119.950 -0.106 0.000 2.811 67 F HA 0.126 4.653 4.527 -0.000 0.000 0.301 67 F C 1.712 177.327 175.800 -0.309 0.000 1.151 67 F CA 0.440 58.379 58.000 -0.102 0.000 1.412 67 F CB -0.415 38.630 39.000 0.075 0.000 1.113 67 F HN 0.174 nan 8.300 nan 0.000 0.579 68 T N -2.200 111.972 114.554 -0.636 0.000 3.056 68 T HA 0.256 4.606 4.350 -0.000 0.000 0.241 68 T C 1.712 176.122 174.700 -0.482 0.000 1.006 68 T CA 0.108 61.929 62.100 -0.466 0.000 1.115 68 T CB -0.089 68.522 68.868 -0.429 0.000 0.939 68 T HN 0.352 nan 8.240 nan 0.000 0.462 69 R N -0.453 119.711 120.500 -0.560 0.000 2.469 69 R HA 0.276 4.616 4.340 -0.000 0.000 0.250 69 R C -0.046 176.082 176.300 -0.287 0.000 0.909 69 R CA -0.006 55.900 56.100 -0.323 0.000 1.050 69 R CB 0.301 30.474 30.300 -0.211 0.000 1.256 69 R HN 0.401 nan 8.270 nan 0.000 0.550 70 H N 0.598 119.576 119.070 -0.153 0.000 2.958 70 H HA -0.121 4.435 4.556 -0.000 0.000 0.274 70 H C -0.308 174.876 175.328 -0.240 0.000 1.184 70 H CA 1.309 57.273 56.048 -0.140 0.000 1.143 70 H CB -1.734 28.000 29.762 -0.045 0.000 1.297 70 H HN 0.506 nan 8.280 nan 0.000 0.356 71 N N -1.672 116.798 118.700 -0.384 0.000 2.110 71 N HA 0.242 4.982 4.740 -0.000 0.000 0.230 71 N C 1.324 176.468 175.510 -0.610 0.000 1.353 71 N CA 0.722 53.518 53.050 -0.422 0.000 0.807 71 N CB 0.530 38.939 38.487 -0.130 0.000 1.244 71 N HN 0.388 nan 8.380 nan 0.000 0.504 72 G N 0.142 108.456 108.800 -0.810 0.000 2.194 72 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.236 72 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.236 72 G C 0.868 175.667 174.900 -0.168 0.000 0.987 72 G CA 0.790 45.673 45.100 -0.360 0.000 0.635 72 G HN 0.754 nan 8.290 nan 0.000 0.520 73 T N -1.632 112.813 114.554 -0.182 0.000 3.060 73 T HA 0.561 4.911 4.350 -0.000 0.000 0.249 73 T C 1.402 176.016 174.700 -0.144 0.000 1.079 73 T CA 1.254 63.282 62.100 -0.120 0.000 1.013 73 T CB 0.913 69.724 68.868 -0.096 0.000 0.975 73 T HN 1.350 nan 8.240 nan 0.000 0.518 74 G N -0.188 108.486 108.800 -0.209 0.000 3.122 74 G HA2 0.669 4.629 3.960 -0.000 0.000 0.180 74 G HA3 0.669 4.629 3.960 -0.000 0.000 0.180 74 G C 0.138 174.868 174.900 -0.283 0.000 1.279 74 G CA -0.514 44.437 45.100 -0.248 0.000 0.987 74 G HN 1.102 nan 8.290 nan 0.000 0.589 75 G N -1.167 107.368 108.800 -0.441 0.000 2.629 75 G HA2 0.463 4.423 3.960 -0.000 0.000 0.686 75 G HA3 0.463 4.423 3.960 -0.000 0.000 0.686 75 G C -0.699 173.969 174.900 -0.386 0.000 1.232 75 G CA 0.055 44.821 45.100 -0.558 0.000 0.803 75 G HN 1.375 nan 8.290 nan 0.000 0.638 76 K N -1.185 119.020 120.400 -0.326 0.000 2.568 76 K HA 0.816 5.136 4.320 -0.000 0.000 0.273 76 K C 0.230 176.930 176.600 0.167 0.000 0.951 76 K CA -0.320 55.929 56.287 -0.064 0.000 0.854 76 K CB 1.596 34.008 32.500 -0.147 0.000 1.424 76 K HN 1.514 nan 8.250 nan 0.000 0.427 77 S N 0.603 116.430 115.700 0.211 0.000 2.694 77 S HA 0.318 4.788 4.470 -0.000 0.000 0.278 77 S C 1.285 175.950 174.600 0.108 0.000 1.152 77 S CA -0.645 57.699 58.200 0.239 0.000 1.010 77 S CB 0.103 63.553 63.200 0.417 0.000 1.104 77 S HN 0.827 nan 8.310 nan 0.000 0.547 78 I N -2.433 118.007 120.570 -0.218 0.000 3.684 78 I HA 0.245 4.415 4.170 -0.000 0.000 0.304 78 I C 0.549 176.453 176.117 -0.355 0.000 1.278 78 I CA 0.248 61.371 61.300 -0.295 0.000 1.272 78 I CB -0.406 37.275 38.000 -0.531 0.000 1.029 78 I HN 0.529 nan 8.210 nan 0.000 0.458 79 Y N 2.158 122.471 120.300 0.020 0.000 2.481 79 Y HA 0.611 5.161 4.550 -0.000 0.000 0.258 79 Y C 1.372 177.295 175.900 0.038 0.000 1.103 79 Y CA -0.011 58.085 58.100 -0.006 0.000 1.287 79 Y CB 0.289 38.705 38.460 -0.074 0.000 1.108 79 Y HN 0.334 nan 8.280 nan 0.000 0.529 80 G N -0.149 108.757 108.800 0.176 0.000 2.346 80 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.294 80 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.294 80 G C -0.052 174.928 174.900 0.134 0.000 1.294 80 G CA -0.456 44.721 45.100 0.129 0.000 0.962 80 G HN 0.035 nan 8.290 nan 0.000 0.508 81 E N -0.106 120.150 120.200 0.093 0.000 2.046 81 E HA 0.045 4.394 4.350 -0.000 0.000 0.190 81 E C 0.519 177.191 176.600 0.120 0.000 0.982 81 E CA 1.006 57.443 56.400 0.062 0.000 0.800 81 E CB 0.006 29.714 29.700 0.013 0.000 0.756 81 E HN 0.243 nan 8.360 nan 0.000 0.449 82 K N 0.020 120.511 120.400 0.151 0.000 2.482 82 K HA 0.378 4.698 4.320 -0.000 0.000 0.257 82 K C -0.767 175.995 176.600 0.269 0.000 0.969 82 K CA -0.737 55.655 56.287 0.176 0.000 0.842 82 K CB 1.639 34.170 32.500 0.052 0.000 1.359 82 K HN -0.024 nan 8.250 nan 0.000 0.441 83 F N -0.942 119.054 119.950 0.077 0.000 2.593 83 F HA 0.537 5.064 4.527 -0.000 0.000 0.320 83 F C 0.411 176.210 175.800 -0.002 0.000 1.060 83 F CA -1.191 56.824 58.000 0.026 0.000 0.940 83 F CB 0.744 39.756 39.000 0.020 0.000 1.268 83 F HN 0.361 nan 8.300 nan 0.000 0.475 84 E N 0.430 120.697 120.200 0.111 0.000 2.408 84 E HA 0.062 4.412 4.350 -0.000 0.000 0.259 84 E C -1.051 175.516 176.600 -0.055 0.000 1.110 84 E CA -0.306 56.096 56.400 0.004 0.000 0.929 84 E CB 0.273 29.985 29.700 0.020 0.000 0.971 84 E HN 0.607 nan 8.360 nan 0.000 0.438 85 D N 2.037 122.373 120.400 -0.106 0.000 2.371 85 D HA 0.012 4.652 4.640 -0.000 0.000 0.256 85 D C 0.760 176.929 176.300 -0.218 0.000 1.193 85 D CA 0.072 53.938 54.000 -0.223 0.000 0.881 85 D CB 0.940 41.579 40.800 -0.269 0.000 1.143 85 D HN 0.497 nan 8.370 nan 0.000 0.473 86 E N 1.570 121.661 120.200 -0.182 0.000 2.047 86 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 86 E C 0.131 176.621 176.600 -0.182 0.000 0.987 86 E CA 0.940 57.269 56.400 -0.119 0.000 0.799 86 E CB 0.231 29.905 29.700 -0.043 0.000 0.752 86 E HN 0.628 nan 8.360 nan 0.000 0.449 87 N N -2.696 115.806 118.700 -0.329 0.000 3.348 87 N HA 0.072 4.812 4.740 -0.000 0.000 0.233 87 N C -1.386 173.827 175.510 -0.496 0.000 1.440 87 N CA -0.624 52.252 53.050 -0.291 0.000 0.887 87 N CB -0.047 38.389 38.487 -0.086 0.000 1.410 87 N HN -0.160 nan 8.380 nan 0.000 0.502 88 F N 0.223 120.202 119.950 0.048 0.000 2.908 88 F HA 0.531 5.058 4.527 -0.000 0.000 0.328 88 F C 1.178 177.000 175.800 0.037 0.000 1.211 88 F CA -0.742 57.292 58.000 0.056 0.000 1.291 88 F CB -0.300 38.739 39.000 0.065 0.000 0.962 88 F HN 0.455 nan 8.300 nan 0.000 0.505 89 I N -0.248 120.389 120.570 0.113 0.000 2.118 89 I HA -0.249 3.921 4.170 -0.000 0.000 0.241 89 I C 1.006 177.151 176.117 0.046 0.000 1.070 89 I CA 1.312 62.652 61.300 0.067 0.000 1.327 89 I CB -0.222 37.788 38.000 0.018 0.000 1.034 89 I HN 0.009 nan 8.210 nan 0.000 0.405 90 L N 1.527 122.765 121.223 0.024 0.000 2.395 90 L HA 0.246 4.585 4.340 -0.000 0.000 0.269 90 L C 0.035 176.897 176.870 -0.012 0.000 1.133 90 L CA -0.271 54.553 54.840 -0.028 0.000 0.812 90 L CB 0.497 42.520 42.059 -0.061 0.000 1.125 90 L HN 0.048 nan 8.230 nan 0.000 0.452 91 K N 0.426 120.799 120.400 -0.046 0.000 2.295 91 K HA 0.380 4.700 4.320 -0.000 0.000 0.239 91 K C -0.798 175.735 176.600 -0.113 0.000 0.991 91 K CA -0.992 55.285 56.287 -0.016 0.000 0.845 91 K CB 1.227 33.757 32.500 0.049 0.000 1.197 91 K HN 0.386 nan 8.250 nan 0.000 0.441 92 H N 0.759 119.833 119.070 0.007 0.000 3.092 92 H HA 0.072 4.628 4.556 -0.000 0.000 0.263 92 H C 0.732 176.042 175.328 -0.031 0.000 1.611 92 H CA 0.063 56.096 56.048 -0.026 0.000 1.457 92 H CB -0.466 29.259 29.762 -0.062 0.000 1.731 92 H HN 0.544 nan 8.280 nan 0.000 0.532 93 T N -1.172 113.409 114.554 0.045 0.000 3.107 93 T HA 0.419 4.768 4.350 -0.000 0.000 0.249 93 T C 1.120 175.842 174.700 0.037 0.000 1.096 93 T CA 0.158 62.278 62.100 0.033 0.000 1.012 93 T CB 0.447 69.319 68.868 0.007 0.000 0.977 93 T HN 0.654 nan 8.240 nan 0.000 0.527 94 G N 1.337 110.163 108.800 0.043 0.000 2.350 94 G HA2 0.375 4.335 3.960 -0.000 0.000 0.276 94 G HA3 0.375 4.335 3.960 -0.000 0.000 0.276 94 G C -3.287 171.639 174.900 0.044 0.000 1.313 94 G CA -1.105 44.023 45.100 0.047 0.000 0.903 94 G HN 0.072 nan 8.290 nan 0.000 0.490 95 P HA 0.391 nan 4.420 nan 0.000 0.268 95 P C 0.965 178.278 177.300 0.021 0.000 1.204 95 P CA 2.000 65.123 63.100 0.038 0.000 0.768 95 P CB 0.964 32.686 31.700 0.037 0.000 0.842 96 G N 2.452 111.264 108.800 0.020 0.000 2.213 96 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.236 96 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.236 96 G C 0.205 175.086 174.900 -0.032 0.000 0.991 96 G CA -0.539 44.566 45.100 0.008 0.000 0.629 96 G HN 0.459 nan 8.290 nan 0.000 0.517 97 I N 1.333 121.870 120.570 -0.056 0.000 2.710 97 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 97 I C 0.589 176.531 176.117 -0.291 0.000 1.181 97 I CA -0.404 60.808 61.300 -0.148 0.000 1.430 97 I CB 0.966 38.891 38.000 -0.125 0.000 1.367 97 I HN 0.271 nan 8.210 nan 0.000 0.577 98 L N 7.132 128.052 121.223 -0.505 0.000 2.287 98 L HA 0.535 4.875 4.340 -0.000 0.000 0.287 98 L C -0.204 176.056 176.870 -1.017 0.000 1.022 98 L CA 0.458 54.810 54.840 -0.812 0.000 0.814 98 L CB 1.470 42.876 42.059 -1.089 0.000 1.217 98 L HN 0.621 nan 8.230 nan 0.000 0.420 99 S N 4.976 120.164 115.700 -0.853 0.000 2.595 99 S HA 0.696 5.165 4.470 -0.000 0.000 0.281 99 S C -0.733 173.843 174.600 -0.041 0.000 1.117 99 S CA -0.891 57.010 58.200 -0.499 0.000 0.873 99 S CB 1.190 63.966 63.200 -0.707 0.000 1.108 99 S HN 0.603 nan 8.310 nan 0.000 0.477 100 M N 3.237 123.070 119.600 0.388 0.000 2.146 100 M HA 0.358 4.838 4.480 -0.000 0.000 0.352 100 M C 0.540 177.237 176.300 0.662 0.000 1.343 100 M CA -0.285 55.291 55.300 0.459 0.000 1.115 100 M CB 0.110 32.865 32.600 0.258 0.000 1.657 100 M HN 0.789 nan 8.290 nan 0.000 0.471 101 A N 5.063 128.255 122.820 0.619 0.000 2.407 101 A HA 0.511 4.830 4.320 -0.000 0.000 0.248 101 A C 0.251 178.061 177.584 0.377 0.000 1.082 101 A CA -0.243 52.112 52.037 0.531 0.000 0.785 101 A CB 0.035 19.233 19.000 0.330 0.000 1.020 101 A HN 0.965 nan 8.150 nan 0.000 0.489 102 N N -1.369 117.530 118.700 0.333 0.000 3.039 102 N HA 0.589 5.329 4.740 -0.000 0.000 0.257 102 N C -0.782 174.806 175.510 0.129 0.000 1.497 102 N CA -0.113 53.032 53.050 0.159 0.000 0.861 102 N CB 1.233 39.773 38.487 0.089 0.000 1.479 102 N HN 0.672 nan 8.380 nan 0.000 0.547 103 A N -0.761 122.097 122.820 0.064 0.000 2.911 103 A HA 0.794 5.114 4.320 -0.000 0.000 0.304 103 A C 0.722 178.322 177.584 0.027 0.000 1.144 103 A CA 0.187 52.254 52.037 0.049 0.000 0.988 103 A CB -1.422 17.596 19.000 0.031 0.000 1.141 103 A HN 1.636 nan 8.150 nan 0.000 0.552 104 G N -0.086 108.724 108.800 0.015 0.000 2.434 104 G HA2 0.091 4.051 3.960 -0.000 0.000 0.671 104 G HA3 0.091 4.051 3.960 -0.000 0.000 0.671 104 G C -3.439 171.459 174.900 -0.003 0.000 1.280 104 G CA -0.847 44.252 45.100 -0.002 0.000 0.975 104 G HN 0.156 nan 8.290 nan 0.000 0.510 105 P HA 0.235 nan 4.420 nan 0.000 0.268 105 P C 0.216 177.530 177.300 0.022 0.000 1.205 105 P CA 0.493 63.621 63.100 0.046 0.000 0.771 105 P CB 0.211 31.946 31.700 0.059 0.000 0.858 106 N N -0.314 118.392 118.700 0.010 0.000 2.747 106 N HA -0.134 4.605 4.740 -0.000 0.000 0.249 106 N C -0.041 175.440 175.510 -0.048 0.000 1.107 106 N CA 1.591 54.626 53.050 -0.026 0.000 0.707 106 N CB -2.207 36.283 38.487 0.004 0.000 1.054 106 N HN 0.607 nan 8.380 nan 0.000 0.555 107 T N -3.853 110.659 114.554 -0.070 0.000 3.380 107 T HA 0.155 4.505 4.350 -0.000 0.000 0.289 107 T C 0.172 174.800 174.700 -0.120 0.000 1.012 107 T CA -0.622 61.439 62.100 -0.066 0.000 0.944 107 T CB 0.299 69.155 68.868 -0.021 0.000 1.172 107 T HN 0.036 nan 8.240 nan 0.000 0.502 108 N N 1.448 119.967 118.700 -0.303 0.000 2.458 108 N HA 0.368 5.108 4.740 -0.000 0.000 0.258 108 N C 0.720 176.060 175.510 -0.283 0.000 1.219 108 N CA 0.600 53.367 53.050 -0.472 0.000 0.902 108 N CB 1.531 39.260 38.487 -1.262 0.000 1.076 108 N HN 0.608 nan 8.380 nan 0.000 0.455 109 G N 0.292 109.081 108.800 -0.017 0.000 3.088 109 G HA2 0.085 4.045 3.960 -0.000 0.000 0.197 109 G HA3 0.085 4.045 3.960 -0.000 0.000 0.197 109 G C 0.519 175.591 174.900 0.287 0.000 1.611 109 G CA 0.017 45.206 45.100 0.148 0.000 0.771 109 G HN 0.514 nan 8.290 nan 0.000 0.789 110 S N -0.737 115.119 115.700 0.261 0.000 2.559 110 S HA 0.292 4.762 4.470 -0.000 0.000 0.226 110 S C 0.669 175.606 174.600 0.561 0.000 1.030 110 S CA -0.142 58.339 58.200 0.468 0.000 0.956 110 S CB 0.237 63.756 63.200 0.531 0.000 0.900 110 S HN 0.410 nan 8.310 nan 0.000 0.510 111 Q N 1.066 121.060 119.800 0.324 0.000 2.340 111 Q HA 0.578 4.917 4.340 -0.000 0.000 0.249 111 Q C -0.809 175.406 176.000 0.358 0.000 0.957 111 Q CA -0.290 55.646 55.803 0.221 0.000 0.882 111 Q CB 0.764 29.570 28.738 0.114 0.000 1.235 111 Q HN 0.645 nan 8.270 nan 0.000 0.439 112 F N -0.575 119.543 119.950 0.280 0.000 2.715 112 F HA 0.780 5.306 4.527 -0.000 0.000 0.318 112 F C -1.413 174.573 175.800 0.311 0.000 1.141 112 F CA -1.611 56.569 58.000 0.300 0.000 0.950 112 F CB 1.115 40.297 39.000 0.304 0.000 1.374 112 F HN 0.427 nan 8.300 nan 0.000 0.477 113 F N -0.246 119.867 119.950 0.271 0.000 2.619 113 F HA 0.836 5.362 4.527 -0.000 0.000 0.308 113 F C -1.911 173.980 175.800 0.151 0.000 1.097 113 F CA -1.961 56.114 58.000 0.125 0.000 0.953 113 F CB 1.399 40.349 39.000 -0.083 0.000 1.287 113 F HN 0.472 nan 8.300 nan 0.000 0.446 114 I N 2.657 123.394 120.570 0.279 0.000 2.362 114 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 114 I C -0.615 175.581 176.117 0.130 0.000 0.994 114 I CA -0.659 60.717 61.300 0.126 0.000 1.158 114 I CB 1.389 39.526 38.000 0.228 0.000 1.315 114 I HN 0.705 nan 8.210 nan 0.000 0.451 115 C N 3.644 122.993 119.300 0.083 0.000 2.637 115 C HA 0.213 4.672 4.460 -0.000 0.000 0.418 115 C C 1.691 176.723 174.990 0.069 0.000 1.319 115 C CA -0.320 58.756 59.018 0.097 0.000 1.949 115 C CB 0.065 27.870 27.740 0.108 0.000 2.639 115 C HN 0.861 nan 8.230 nan 0.000 0.594 116 T N -1.021 113.576 114.554 0.072 0.000 3.214 116 T HA 0.570 4.919 4.350 -0.000 0.000 0.264 116 T C -0.009 174.749 174.700 0.097 0.000 1.012 116 T CA 0.319 62.464 62.100 0.074 0.000 0.901 116 T CB -0.057 68.852 68.868 0.067 0.000 1.070 116 T HN 1.155 nan 8.240 nan 0.000 0.561 117 A N 0.720 123.609 122.820 0.115 0.000 2.515 117 A HA 0.621 4.941 4.320 -0.000 0.000 0.292 117 A C -1.497 176.156 177.584 0.116 0.000 1.065 117 A CA -1.253 50.862 52.037 0.131 0.000 0.641 117 A CB 0.693 19.806 19.000 0.188 0.000 1.306 117 A HN 0.234 nan 8.150 nan 0.000 0.441 118 K N 0.879 121.345 120.400 0.111 0.000 2.298 118 K HA 0.472 4.792 4.320 -0.000 0.000 0.280 118 K C -0.162 176.428 176.600 -0.017 0.000 1.032 118 K CA 0.755 57.083 56.287 0.068 0.000 0.958 118 K CB 0.558 33.111 32.500 0.088 0.000 0.978 118 K HN 0.721 nan 8.250 nan 0.000 0.472 119 T N -0.438 113.975 114.554 -0.235 0.000 3.658 119 T HA 0.204 4.554 4.350 -0.000 0.000 0.245 119 T C 0.210 174.355 174.700 -0.926 0.000 1.292 119 T CA -0.716 60.789 62.100 -0.991 0.000 1.598 119 T CB 0.197 68.633 68.868 -0.718 0.000 0.861 119 T HN 0.429 nan 8.240 nan 0.000 0.663 120 E N 0.783 120.740 120.200 -0.405 0.000 2.204 120 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 120 E C 1.207 177.752 176.600 -0.091 0.000 0.990 120 E CA 1.701 58.032 56.400 -0.114 0.000 0.821 120 E CB -0.424 29.324 29.700 0.080 0.000 0.750 120 E HN 0.985 nan 8.360 nan 0.000 0.477 121 W N 0.359 121.669 121.300 0.018 0.000 2.538 121 W HA -0.011 4.649 4.660 -0.000 0.000 0.254 121 W C 0.897 177.414 176.519 -0.003 0.000 1.249 121 W CA 0.358 57.703 57.345 -0.000 0.000 1.253 121 W CB -0.424 29.025 29.460 -0.019 0.000 1.130 121 W HN -0.048 nan 8.180 nan 0.000 0.618 122 L N 0.731 121.670 121.223 -0.474 0.000 2.509 122 L HA 0.105 4.445 4.340 -0.000 0.000 0.222 122 L C 0.372 177.187 176.870 -0.091 0.000 1.123 122 L CA 0.030 54.671 54.840 -0.332 0.000 0.856 122 L CB -0.763 40.842 42.059 -0.757 0.000 0.985 122 L HN -0.223 nan 8.230 nan 0.000 0.456 123 D N 0.732 121.133 120.400 0.002 0.000 2.424 123 D HA 0.291 4.931 4.640 -0.000 0.000 0.244 123 D C 1.242 177.531 176.300 -0.018 0.000 1.134 123 D CA 1.274 55.383 54.000 0.181 0.000 0.881 123 D CB 1.265 42.147 40.800 0.137 0.000 1.191 123 D HN 0.219 nan 8.370 nan 0.000 0.445 124 G N 2.083 110.783 108.800 -0.168 0.000 2.234 124 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.260 124 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.260 124 G C 1.054 175.266 174.900 -1.146 0.000 0.987 124 G CA 0.578 45.221 45.100 -0.762 0.000 0.625 124 G HN 0.532 nan 8.290 nan 0.000 0.532 125 K N -0.652 119.471 120.400 -0.461 0.000 2.399 125 K HA 0.213 4.533 4.320 -0.000 0.000 0.196 125 K C 0.285 176.779 176.600 -0.178 0.000 1.117 125 K CA 0.065 56.176 56.287 -0.293 0.000 0.965 125 K CB 0.598 33.015 32.500 -0.138 0.000 0.983 125 K HN 0.505 nan 8.250 nan 0.000 0.531 126 H N 0.309 119.640 119.070 0.435 0.000 2.600 126 H HA 0.245 4.801 4.556 -0.000 0.000 0.357 126 H C -0.941 174.754 175.328 0.611 0.000 1.106 126 H CA -0.773 55.602 56.048 0.544 0.000 1.193 126 H CB 2.360 32.492 29.762 0.617 0.000 1.594 126 H HN -0.248 nan 8.280 nan 0.000 0.526 127 V N 4.005 124.204 119.914 0.476 0.000 2.408 127 V HA 0.028 4.148 4.120 -0.000 0.000 0.267 127 V C 0.431 176.687 176.094 0.271 0.000 1.047 127 V CA -0.452 61.996 62.300 0.246 0.000 0.937 127 V CB 0.902 32.743 31.823 0.031 0.000 0.999 127 V HN 0.411 nan 8.190 nan 0.000 0.472 128 V N 7.286 127.278 119.914 0.129 0.000 2.488 128 V HA 0.230 4.350 4.120 -0.000 0.000 0.277 128 V C 0.490 176.665 176.094 0.134 0.000 1.046 128 V CA 0.123 62.400 62.300 -0.038 0.000 0.986 128 V CB 0.592 32.270 31.823 -0.241 0.000 0.989 128 V HN 0.929 nan 8.190 nan 0.000 0.475 129 F N 1.864 121.769 119.950 -0.074 0.000 2.915 129 F HA 0.817 5.344 4.527 -0.000 0.000 0.347 129 F C 0.488 176.152 175.800 -0.226 0.000 1.104 129 F CA -0.008 57.971 58.000 -0.035 0.000 1.126 129 F CB 0.177 39.128 39.000 -0.083 0.000 1.145 129 F HN 0.597 nan 8.300 nan 0.000 0.541 130 G N 0.535 108.863 108.800 -0.788 0.000 2.490 130 G HA2 0.506 4.466 3.960 -0.000 0.000 0.308 130 G HA3 0.506 4.466 3.960 -0.000 0.000 0.308 130 G C -2.231 172.206 174.900 -0.771 0.000 1.286 130 G CA -0.881 43.477 45.100 -1.236 0.000 0.825 130 G HN 0.288 nan 8.290 nan 0.000 0.479 131 K N -0.662 119.367 120.400 -0.620 0.000 2.578 131 K HA 0.499 4.819 4.320 -0.000 0.000 0.269 131 K C -1.048 175.509 176.600 -0.073 0.000 0.941 131 K CA -0.716 55.439 56.287 -0.219 0.000 0.847 131 K CB 2.419 34.916 32.500 -0.004 0.000 1.397 131 K HN 0.461 nan 8.250 nan 0.000 0.422 132 V N 4.774 124.694 119.914 0.010 0.000 2.540 132 V HA -0.036 4.084 4.120 -0.000 0.000 0.297 132 V C 1.380 177.407 176.094 -0.112 0.000 1.024 132 V CA 0.697 62.947 62.300 -0.083 0.000 1.105 132 V CB 1.046 32.815 31.823 -0.090 0.000 0.938 132 V HN 0.815 nan 8.190 nan 0.000 0.482 133 K N 3.805 124.103 120.400 -0.171 0.000 2.121 133 K HA 0.184 4.504 4.320 -0.000 0.000 0.203 133 K C 0.488 177.021 176.600 -0.111 0.000 1.041 133 K CA 0.574 56.794 56.287 -0.111 0.000 0.969 133 K CB 0.424 32.864 32.500 -0.101 0.000 0.799 133 K HN 0.792 nan 8.250 nan 0.000 0.456 134 E N -1.455 118.651 120.200 -0.157 0.000 2.317 134 E HA 0.346 4.695 4.350 -0.000 0.000 0.270 134 E C -0.834 175.673 176.600 -0.155 0.000 0.885 134 E CA -0.160 56.164 56.400 -0.125 0.000 0.760 134 E CB 2.019 31.657 29.700 -0.103 0.000 1.227 134 E HN 0.441 nan 8.360 nan 0.000 0.434 135 G N 1.851 110.588 108.800 -0.106 0.000 2.131 135 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.201 135 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.201 135 G C 0.589 175.437 174.900 -0.087 0.000 1.000 135 G CA 0.336 45.378 45.100 -0.097 0.000 0.680 135 G HN 0.499 nan 8.290 nan 0.000 0.514 136 M N 1.590 121.146 119.600 -0.074 0.000 2.446 136 M HA 0.018 4.498 4.480 -0.000 0.000 0.263 136 M C 2.139 178.423 176.300 -0.027 0.000 1.066 136 M CA 2.355 57.627 55.300 -0.047 0.000 1.087 136 M CB -0.735 31.843 32.600 -0.036 0.000 1.406 136 M HN 0.652 nan 8.290 nan 0.000 0.459 137 N N -0.415 118.270 118.700 -0.025 0.000 2.223 137 N HA -0.176 4.564 4.740 -0.000 0.000 0.185 137 N C 1.325 176.832 175.510 -0.005 0.000 1.016 137 N CA 1.550 54.591 53.050 -0.014 0.000 0.863 137 N CB -0.446 38.033 38.487 -0.013 0.000 0.983 137 N HN 0.309 nan 8.380 nan 0.000 0.429 138 I N 0.728 121.294 120.570 -0.008 0.000 2.202 138 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 138 I C 2.185 178.304 176.117 0.004 0.000 1.091 138 I CA 0.795 62.101 61.300 0.009 0.000 1.368 138 I CB -1.051 36.955 38.000 0.011 0.000 1.058 138 I HN 0.138 nan 8.210 nan 0.000 0.410 139 V N 0.971 120.879 119.914 -0.011 0.000 2.358 139 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 139 V C 2.424 178.512 176.094 -0.010 0.000 1.047 139 V CA 1.476 63.765 62.300 -0.018 0.000 1.035 139 V CB -0.762 31.063 31.823 0.004 0.000 0.658 139 V HN 0.380 nan 8.190 nan 0.000 0.452 140 E N 0.688 120.884 120.200 -0.006 0.000 2.097 140 E HA -0.242 4.107 4.350 -0.000 0.000 0.196 140 E C 2.289 178.875 176.600 -0.023 0.000 1.000 140 E CA 1.534 57.928 56.400 -0.011 0.000 0.804 140 E CB -0.399 29.295 29.700 -0.010 0.000 0.740 140 E HN 0.614 nan 8.360 nan 0.000 0.454 141 A N 0.784 123.598 122.820 -0.009 0.000 1.930 141 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 141 A C 2.135 179.733 177.584 0.023 0.000 1.175 141 A CA 1.324 53.355 52.037 -0.010 0.000 0.627 141 A CB -0.431 18.599 19.000 0.051 0.000 0.815 141 A HN 0.144 nan 8.150 nan 0.000 0.443 142 M N 0.055 119.707 119.600 0.086 0.000 2.213 142 M HA -0.193 4.286 4.480 -0.000 0.000 0.263 142 M C 1.870 178.229 176.300 0.099 0.000 1.062 142 M CA 1.854 57.259 55.300 0.175 0.000 1.105 142 M CB -0.617 31.975 32.600 -0.014 0.000 1.385 142 M HN 0.651 nan 8.290 nan 0.000 0.417 143 E N 0.398 120.600 120.200 0.003 0.000 2.204 143 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 143 E C 1.726 178.284 176.600 -0.071 0.000 0.989 143 E CA 0.615 57.011 56.400 -0.007 0.000 0.824 143 E CB -0.382 29.321 29.700 0.005 0.000 0.756 143 E HN 0.457 nan 8.360 nan 0.000 0.477 144 R N 0.395 120.763 120.500 -0.219 0.000 2.241 144 R HA -0.067 4.273 4.340 -0.000 0.000 0.224 144 R C 1.074 177.134 176.300 -0.398 0.000 1.101 144 R CA 0.766 56.657 56.100 -0.348 0.000 0.995 144 R CB -0.466 29.518 30.300 -0.527 0.000 0.870 144 R HN 0.307 nan 8.270 nan 0.000 0.463 145 F N 0.496 120.454 119.950 0.012 0.000 2.765 145 F HA 0.258 4.785 4.527 -0.000 0.000 0.302 145 F C 1.800 177.615 175.800 0.026 0.000 1.111 145 F CA -0.192 57.820 58.000 0.019 0.000 1.359 145 F CB -0.340 38.672 39.000 0.019 0.000 1.097 145 F HN -0.041 nan 8.300 nan 0.000 0.577 146 G N -0.250 108.633 108.800 0.137 0.000 2.543 146 G HA2 0.510 4.469 3.960 -0.000 0.000 0.290 146 G HA3 0.510 4.469 3.960 -0.000 0.000 0.290 146 G C -0.465 174.480 174.900 0.075 0.000 1.310 146 G CA 0.102 45.262 45.100 0.101 0.000 1.025 146 G HN 0.238 nan 8.290 nan 0.000 0.502 147 S N -2.361 113.381 115.700 0.069 0.000 2.643 147 S HA 0.354 4.824 4.470 -0.000 0.000 0.270 147 S C 0.878 175.512 174.600 0.056 0.000 1.166 147 S CA -0.417 57.816 58.200 0.055 0.000 0.815 147 S CB 1.736 64.968 63.200 0.054 0.000 1.139 147 S HN 0.755 nan 8.310 nan 0.000 0.472 148 R N 1.249 121.775 120.500 0.042 0.000 2.103 148 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 148 R C 1.576 177.901 176.300 0.042 0.000 1.142 148 R CA 2.557 58.678 56.100 0.035 0.000 0.960 148 R CB -0.638 29.671 30.300 0.014 0.000 0.858 148 R HN 0.821 nan 8.270 nan 0.000 0.439 149 N N -1.201 117.524 118.700 0.042 0.000 2.373 149 N HA 0.047 4.787 4.740 -0.000 0.000 0.181 149 N C 0.963 176.510 175.510 0.062 0.000 1.082 149 N CA 1.156 54.233 53.050 0.045 0.000 0.885 149 N CB 0.783 39.291 38.487 0.036 0.000 0.977 149 N HN 0.405 nan 8.380 nan 0.000 0.462 150 G N -0.186 108.654 108.800 0.067 0.000 2.211 150 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.201 150 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.201 150 G C -0.179 174.760 174.900 0.066 0.000 0.997 150 G CA 0.031 45.171 45.100 0.067 0.000 0.652 150 G HN 0.643 nan 8.290 nan 0.000 0.500 151 K N 1.808 122.250 120.400 0.071 0.000 2.326 151 K HA 0.526 4.846 4.320 -0.000 0.000 0.275 151 K C 0.873 177.525 176.600 0.087 0.000 1.018 151 K CA 0.459 56.794 56.287 0.079 0.000 0.962 151 K CB 0.413 32.954 32.500 0.069 0.000 0.953 151 K HN 0.313 nan 8.250 nan 0.000 0.475 152 T N -0.088 114.525 114.554 0.097 0.000 2.929 152 T HA 0.196 4.545 4.350 -0.000 0.000 0.284 152 T C 0.857 175.621 174.700 0.107 0.000 1.014 152 T CA -0.475 61.695 62.100 0.117 0.000 1.051 152 T CB 1.580 70.521 68.868 0.121 0.000 1.028 152 T HN 0.587 nan 8.240 nan 0.000 0.485 153 S N 0.357 116.142 115.700 0.143 0.000 2.524 153 S HA 0.291 4.761 4.470 -0.000 0.000 0.215 153 S C 0.353 175.002 174.600 0.082 0.000 0.986 153 S CA -0.493 57.780 58.200 0.122 0.000 0.911 153 S CB -0.248 63.048 63.200 0.159 0.000 0.805 153 S HN 0.742 nan 8.310 nan 0.000 0.501 154 K N 0.824 121.233 120.400 0.016 0.000 2.443 154 K HA 0.434 4.754 4.320 -0.000 0.000 0.251 154 K C -1.367 175.163 176.600 -0.117 0.000 0.972 154 K CA -0.857 55.351 56.287 -0.132 0.000 0.833 154 K CB 1.815 34.067 32.500 -0.413 0.000 1.317 154 K HN -0.051 nan 8.250 nan 0.000 0.441 155 K N 2.468 122.810 120.400 -0.096 0.000 2.349 155 K HA 0.142 4.462 4.320 -0.000 0.000 0.289 155 K C -0.505 176.056 176.600 -0.066 0.000 1.064 155 K CA -0.216 56.044 56.287 -0.046 0.000 0.947 155 K CB 0.269 32.750 32.500 -0.031 0.000 1.007 155 K HN 0.369 nan 8.250 nan 0.000 0.478 156 I N 5.334 125.906 120.570 0.003 0.000 2.307 156 I HA 0.155 4.325 4.170 -0.000 0.000 0.289 156 I C 0.251 176.471 176.117 0.173 0.000 1.021 156 I CA -0.363 60.967 61.300 0.051 0.000 1.224 156 I CB 0.358 38.412 38.000 0.090 0.000 1.376 156 I HN 0.683 nan 8.210 nan 0.000 0.470 157 T N 3.803 118.439 114.554 0.138 0.000 2.907 157 T HA 0.667 5.017 4.350 -0.000 0.000 0.292 157 T C -0.063 174.730 174.700 0.155 0.000 1.043 157 T CA -0.746 61.442 62.100 0.147 0.000 1.003 157 T CB 2.112 71.020 68.868 0.068 0.000 1.084 157 T HN 0.288 nan 8.240 nan 0.000 0.483 158 I N 2.765 123.397 120.570 0.102 0.000 2.243 158 I HA 0.272 4.442 4.170 -0.000 0.000 0.297 158 I C 1.671 177.798 176.117 0.016 0.000 1.161 158 I CA -0.675 60.635 61.300 0.016 0.000 1.298 158 I CB 0.267 38.119 38.000 -0.248 0.000 1.475 158 I HN 0.966 nan 8.210 nan 0.000 0.561 159 A N 4.107 126.965 122.820 0.064 0.000 1.969 159 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 159 A C 0.739 178.359 177.584 0.059 0.000 1.169 159 A CA 1.344 53.415 52.037 0.057 0.000 0.635 159 A CB -0.090 18.953 19.000 0.072 0.000 0.810 159 A HN 0.653 nan 8.150 nan 0.000 0.445 160 D N -3.163 117.289 120.400 0.087 0.000 2.623 160 D HA 0.527 5.167 4.640 -0.000 0.000 0.241 160 D C -1.289 175.037 176.300 0.043 0.000 1.241 160 D CA 0.129 54.183 54.000 0.091 0.000 0.788 160 D CB 1.830 42.752 40.800 0.202 0.000 1.413 160 D HN 0.449 nan 8.370 nan 0.000 0.429 161 C N 0.224 119.429 119.300 -0.158 0.000 3.311 161 C HA 1.115 5.575 4.460 -0.000 0.000 0.325 161 C C 0.157 174.675 174.990 -0.787 0.000 1.352 161 C CA -0.155 58.541 59.018 -0.537 0.000 1.308 161 C CB 1.158 28.798 27.740 -0.166 0.000 1.619 161 C HN 0.830 nan 8.230 nan 0.000 0.469 162 G N 0.113 108.187 108.800 -1.210 0.000 2.341 162 G HA2 0.527 4.487 3.960 -0.000 0.000 0.299 162 G HA3 0.527 4.487 3.960 -0.000 0.000 0.299 162 G C -2.390 172.385 174.900 -0.209 0.000 1.274 162 G CA -0.403 44.410 45.100 -0.478 0.000 0.853 162 G HN 1.077 nan 8.290 nan 0.000 0.493 163 Q N -0.355 119.490 119.800 0.075 0.000 2.316 163 Q HA 0.650 4.990 4.340 -0.000 0.000 0.264 163 Q C 0.137 176.275 176.000 0.230 0.000 0.987 163 Q CA -0.697 55.188 55.803 0.137 0.000 0.852 163 Q CB 1.657 30.432 28.738 0.061 0.000 1.287 163 Q HN 0.442 nan 8.270 nan 0.000 0.448 164 L N 1.964 123.322 121.223 0.225 0.000 2.286 164 L HA 0.276 4.616 4.340 -0.000 0.000 0.203 164 L C 0.244 177.162 176.870 0.081 0.000 1.068 164 L CA 0.706 55.637 54.840 0.152 0.000 0.811 164 L CB 0.328 42.459 42.059 0.120 0.000 0.989 164 L HN 0.675 nan 8.230 nan 0.000 0.467 165 E N 0.000 120.244 120.200 0.074 0.000 2.725 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 165 E CA 0.000 56.429 56.400 0.048 0.000 0.976 165 E CB 0.000 29.721 29.700 0.036 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440