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 3kip_1_A DATA FIRST_RESID 0 DATA SEQUENCE LVKKVLLING PNLNLLGTRX XXXYGTTSLS DIEQAAIEQA KLKNNDSEVL DATA SEQUENCE VFQSNTEGFI IDRIHEAKRQ GVGFVVINAG AYTHTSVGIR DALLGTAIPF DATA SEQUENCE IEVHITNVHQ REPFRHQSYL SDKAVAVICG LGVYGYTAAI EYALNYQ 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.895 176.870 0.041 0.000 1.165 0 L CA 0.000 54.845 54.840 0.008 0.000 0.813 0 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 1 V N 3.106 123.072 119.914 0.086 0.000 2.509 1 V HA 0.084 4.204 4.120 0.000 0.000 0.297 1 V C 0.927 177.060 176.094 0.065 0.000 1.014 1 V CA 0.296 62.664 62.300 0.114 0.000 1.127 1 V CB 0.613 32.555 31.823 0.199 0.000 0.925 1 V HN 0.820 nan 8.190 nan 0.000 0.480 2 K N 3.657 124.095 120.400 0.063 0.000 2.244 2 K HA 0.149 4.469 4.320 0.000 0.000 0.200 2 K C 0.706 177.337 176.600 0.052 0.000 1.052 2 K CA 0.433 56.747 56.287 0.045 0.000 0.980 2 K CB 0.216 32.738 32.500 0.037 0.000 0.838 2 K HN 0.493 nan 8.250 nan 0.000 0.481 3 K N 1.229 121.670 120.400 0.069 0.000 2.274 3 K HA 0.346 4.666 4.320 0.000 0.000 0.262 3 K C -1.310 175.349 176.600 0.099 0.000 0.961 3 K CA -0.350 55.979 56.287 0.070 0.000 0.833 3 K CB 1.493 34.029 32.500 0.059 0.000 1.102 3 K HN -0.291 nan 8.250 nan 0.000 0.436 4 V N 5.297 125.268 119.914 0.095 0.000 2.588 4 V HA 0.395 4.515 4.120 0.000 0.000 0.304 4 V C -1.213 174.950 176.094 0.115 0.000 1.042 4 V CA -1.020 61.358 62.300 0.131 0.000 0.877 4 V CB 1.653 33.544 31.823 0.114 0.000 0.996 4 V HN 0.677 nan 8.190 nan 0.000 0.425 5 L N 6.051 127.352 121.223 0.131 0.000 2.276 5 L HA 0.636 4.976 4.340 0.000 0.000 0.286 5 L C -0.750 176.199 176.870 0.132 0.000 1.024 5 L CA -0.238 54.668 54.840 0.109 0.000 0.826 5 L CB 1.248 43.355 42.059 0.079 0.000 1.211 5 L HN 0.646 nan 8.230 nan 0.000 0.422 6 L N 6.693 127.991 121.223 0.125 0.000 2.281 6 L HA 0.546 4.886 4.340 0.000 0.000 0.285 6 L C -0.771 176.184 176.870 0.143 0.000 1.074 6 L CA 0.381 55.304 54.840 0.137 0.000 0.817 6 L CB 0.473 42.591 42.059 0.098 0.000 1.168 6 L HN 0.576 nan 8.230 nan 0.000 0.434 7 I N 4.941 125.607 120.570 0.160 0.000 2.441 7 I HA 0.388 4.558 4.170 0.000 0.000 0.295 7 I C -0.509 175.700 176.117 0.153 0.000 0.994 7 I CA -0.586 60.823 61.300 0.181 0.000 1.144 7 I CB 1.760 39.860 38.000 0.166 0.000 1.314 7 I HN 0.668 nan 8.210 nan 0.000 0.445 8 N N 2.592 121.360 118.700 0.113 0.000 2.284 8 N HA 0.563 5.303 4.740 0.000 0.000 0.300 8 N C -0.076 175.468 175.510 0.057 0.000 1.047 8 N CA -0.383 52.717 53.050 0.084 0.000 0.821 8 N CB 2.072 40.581 38.487 0.036 0.000 1.337 8 N HN 0.707 nan 8.380 nan 0.000 0.482 9 G N 0.774 109.603 108.800 0.048 0.000 2.509 9 G HA2 0.400 4.360 3.960 0.000 0.000 0.269 9 G HA3 0.400 4.360 3.960 0.000 0.000 0.269 9 G C -2.470 172.386 174.900 -0.073 0.000 1.416 9 G CA -1.072 44.039 45.100 0.018 0.000 1.052 9 G HN 0.331 nan 8.290 nan 0.000 0.542 10 P HA 0.024 nan 4.420 nan 0.000 0.267 10 P C 0.028 177.248 177.300 -0.133 0.000 1.200 10 P CA 0.252 63.220 63.100 -0.219 0.000 0.772 10 P CB 0.676 32.101 31.700 -0.458 0.000 0.855 11 N N -0.292 118.357 118.700 -0.084 0.000 2.884 11 N HA -0.182 4.558 4.740 0.000 0.000 0.210 11 N C 1.190 176.684 175.510 -0.025 0.000 0.941 11 N CA 1.430 54.451 53.050 -0.047 0.000 1.131 11 N CB -1.844 36.618 38.487 -0.041 0.000 0.965 11 N HN 0.341 nan 8.380 nan 0.000 0.591 12 L N 2.412 123.621 121.223 -0.023 0.000 2.191 12 L HA -0.129 4.211 4.340 0.000 0.000 0.212 12 L C 2.194 179.053 176.870 -0.018 0.000 1.103 12 L CA 1.652 56.492 54.840 -0.001 0.000 0.769 12 L CB -0.545 41.527 42.059 0.022 0.000 0.908 12 L HN 0.386 nan 8.230 nan 0.000 0.438 13 N N 1.151 119.828 118.700 -0.037 0.000 2.247 13 N HA -0.247 4.493 4.740 0.000 0.000 0.189 13 N C 1.591 177.084 175.510 -0.028 0.000 1.009 13 N CA 1.578 54.603 53.050 -0.041 0.000 0.872 13 N CB -0.629 37.829 38.487 -0.048 0.000 0.980 13 N HN 0.437 nan 8.380 nan 0.000 0.436 14 L N 1.247 122.460 121.223 -0.018 0.000 2.610 14 L HA 0.160 4.500 4.340 0.000 0.000 0.232 14 L C 0.975 177.843 176.870 -0.003 0.000 1.149 14 L CA -0.166 54.668 54.840 -0.010 0.000 0.872 14 L CB -0.400 41.657 42.059 -0.003 0.000 0.992 14 L HN 0.220 nan 8.230 nan 0.000 0.447 15 L N -0.992 120.231 121.223 -0.000 0.000 2.380 15 L HA 0.543 4.883 4.340 0.000 0.000 0.273 15 L C 0.161 177.024 176.870 -0.011 0.000 1.138 15 L CA -0.046 54.798 54.840 0.007 0.000 0.832 15 L CB 0.488 42.564 42.059 0.028 0.000 1.124 15 L HN -0.035 nan 8.230 nan 0.000 0.454 16 G N 1.809 110.597 108.800 -0.020 0.000 3.039 16 G HA2 0.410 4.370 3.960 0.000 0.000 0.329 16 G HA3 0.410 4.370 3.960 0.000 0.000 0.329 16 G C 0.486 175.361 174.900 -0.042 0.000 1.361 16 G CA -0.219 44.870 45.100 -0.019 0.000 1.088 16 G HN 0.795 nan 8.290 nan 0.000 0.501 17 T N 0.633 115.172 114.554 -0.024 0.000 3.067 17 T HA 0.106 4.456 4.350 0.000 0.000 0.257 17 T C 1.461 176.148 174.700 -0.022 0.000 1.105 17 T CA 0.212 62.296 62.100 -0.027 0.000 1.104 17 T CB 0.441 69.300 68.868 -0.014 0.000 0.925 17 T HN 0.393 nan 8.240 nan 0.000 0.498 24 G N 0.425 109.094 108.800 -0.218 0.000 2.601 24 G HA2 0.383 4.343 3.960 0.000 0.000 0.317 24 G HA3 0.383 4.343 3.960 0.000 0.000 0.317 24 G C 0.431 175.237 174.900 -0.156 0.000 1.246 24 G CA -0.220 44.744 45.100 -0.227 0.000 1.012 24 G HN 0.441 nan 8.290 nan 0.000 0.494 25 T N -1.997 112.486 114.554 -0.118 0.000 3.509 25 T HA 0.133 4.483 4.350 0.000 0.000 0.250 25 T C 0.514 175.185 174.700 -0.048 0.000 1.076 25 T CA 0.019 62.068 62.100 -0.086 0.000 0.966 25 T CB -0.839 67.984 68.868 -0.076 0.000 1.046 25 T HN 0.265 nan 8.240 nan 0.000 0.591 26 T N 3.138 117.673 114.554 -0.030 0.000 2.737 26 T HA 0.426 4.776 4.350 0.000 0.000 0.296 26 T C 0.541 175.231 174.700 -0.016 0.000 0.922 26 T CA -0.568 61.525 62.100 -0.012 0.000 1.079 26 T CB 0.876 69.752 68.868 0.015 0.000 0.892 26 T HN 0.598 nan 8.240 nan 0.000 0.514 27 S N 3.304 118.988 115.700 -0.027 0.000 2.672 27 S HA 0.341 4.811 4.470 0.000 0.000 0.276 27 S C 1.303 175.873 174.600 -0.049 0.000 1.207 27 S CA -0.965 57.215 58.200 -0.033 0.000 1.002 27 S CB 0.776 63.954 63.200 -0.035 0.000 0.998 27 S HN 0.510 nan 8.310 nan 0.000 0.542 28 L N 2.233 123.422 121.223 -0.056 0.000 2.083 28 L HA 0.012 4.352 4.340 0.000 0.000 0.209 28 L C 2.584 179.393 176.870 -0.102 0.000 1.083 28 L CA 2.525 57.311 54.840 -0.089 0.000 0.752 28 L CB -1.320 40.692 42.059 -0.077 0.000 0.899 28 L HN 0.942 nan 8.230 nan 0.000 0.433 29 S N -0.717 114.940 115.700 -0.072 0.000 2.368 29 S HA -0.214 4.256 4.470 0.000 0.000 0.225 29 S C 1.752 176.315 174.600 -0.061 0.000 1.030 29 S CA 1.459 59.621 58.200 -0.063 0.000 0.999 29 S CB -0.581 62.591 63.200 -0.047 0.000 0.844 29 S HN 0.631 nan 8.310 nan 0.000 0.459 30 D N 1.236 121.604 120.400 -0.053 0.000 2.158 30 D HA -0.111 4.529 4.640 0.000 0.000 0.197 30 D C 1.874 178.137 176.300 -0.063 0.000 0.995 30 D CA 1.440 55.414 54.000 -0.044 0.000 0.846 30 D CB -0.375 40.407 40.800 -0.030 0.000 0.941 30 D HN 0.504 nan 8.370 nan 0.000 0.456 31 I N 1.052 121.556 120.570 -0.110 0.000 2.286 31 I HA -0.182 3.988 4.170 0.000 0.000 0.245 31 I C 2.295 178.307 176.117 -0.174 0.000 1.104 31 I CA 0.868 62.060 61.300 -0.179 0.000 1.397 31 I CB -0.197 37.577 38.000 -0.376 0.000 1.072 31 I HN -0.059 nan 8.210 nan 0.000 0.417 32 E N 0.476 120.584 120.200 -0.153 0.000 2.110 32 E HA -0.237 4.113 4.350 0.000 0.000 0.193 32 E C 2.187 178.751 176.600 -0.059 0.000 0.988 32 E CA 0.887 57.223 56.400 -0.107 0.000 0.804 32 E CB -0.095 29.555 29.700 -0.083 0.000 0.745 32 E HN 0.447 nan 8.360 nan 0.000 0.458 33 Q N 0.195 119.965 119.800 -0.050 0.000 2.119 33 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 33 Q C 2.134 178.125 176.000 -0.015 0.000 0.972 33 Q CA 1.423 57.211 55.803 -0.026 0.000 0.847 33 Q CB -0.339 28.386 28.738 -0.022 0.000 0.903 33 Q HN 0.276 nan 8.270 nan 0.000 0.433 34 A N 0.687 123.496 122.820 -0.017 0.000 1.929 34 A HA 0.039 4.359 4.320 0.000 0.000 0.216 34 A C 2.287 179.878 177.584 0.012 0.000 1.176 34 A CA 1.588 53.627 52.037 0.004 0.000 0.628 34 A CB -0.562 18.445 19.000 0.013 0.000 0.816 34 A HN 0.332 nan 8.150 nan 0.000 0.444 35 A N 0.440 123.259 122.820 -0.002 0.000 1.877 35 A HA -0.075 4.245 4.320 0.000 0.000 0.216 35 A C 2.092 179.685 177.584 0.015 0.000 1.186 35 A CA 1.474 53.518 52.037 0.012 0.000 0.620 35 A CB -0.651 18.349 19.000 -0.001 0.000 0.822 35 A HN 0.483 nan 8.150 nan 0.000 0.443 36 I N -0.446 120.128 120.570 0.006 0.000 2.118 36 I HA -0.258 3.912 4.170 0.000 0.000 0.241 36 I C 2.495 178.620 176.117 0.013 0.000 1.070 36 I CA 1.622 62.929 61.300 0.011 0.000 1.327 36 I CB -0.769 37.236 38.000 0.007 0.000 1.034 36 I HN 0.319 nan 8.210 nan 0.000 0.405 37 E N 0.650 120.857 120.200 0.011 0.000 2.118 37 E HA -0.272 4.078 4.350 0.000 0.000 0.195 37 E C 2.052 178.662 176.600 0.018 0.000 0.992 37 E CA 1.158 57.566 56.400 0.013 0.000 0.804 37 E CB -0.266 29.442 29.700 0.012 0.000 0.741 37 E HN 0.539 nan 8.360 nan 0.000 0.458 38 Q N -0.133 119.680 119.800 0.023 0.000 2.061 38 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 38 Q C 1.871 177.884 176.000 0.021 0.000 0.984 38 Q CA 1.915 57.734 55.803 0.027 0.000 0.846 38 Q CB -0.049 28.709 28.738 0.034 0.000 0.902 38 Q HN 0.229 nan 8.270 nan 0.000 0.421 39 A N 0.038 122.870 122.820 0.019 0.000 2.030 39 A HA -0.025 4.295 4.320 0.000 0.000 0.215 39 A C 1.797 179.389 177.584 0.014 0.000 1.164 39 A CA 0.522 52.569 52.037 0.016 0.000 0.697 39 A CB -0.071 18.940 19.000 0.019 0.000 0.827 39 A HN 0.199 nan 8.150 nan 0.000 0.457 40 K N -0.273 120.136 120.400 0.015 0.000 2.097 40 K HA -0.017 4.303 4.320 0.000 0.000 0.206 40 K C 1.632 178.238 176.600 0.011 0.000 1.049 40 K CA 1.042 57.337 56.287 0.012 0.000 0.933 40 K CB -0.290 32.217 32.500 0.012 0.000 0.717 40 K HN 0.452 nan 8.250 nan 0.000 0.442 41 L N 1.173 122.404 121.223 0.012 0.000 2.291 41 L HA -0.120 4.220 4.340 0.000 0.000 0.214 41 L C 1.929 178.805 176.870 0.010 0.000 1.120 41 L CA 0.761 55.608 54.840 0.012 0.000 0.799 41 L CB -0.072 41.995 42.059 0.014 0.000 0.925 41 L HN 0.026 nan 8.230 nan 0.000 0.446 42 K N -0.196 120.210 120.400 0.009 0.000 2.360 42 K HA -0.206 4.114 4.320 0.000 0.000 0.201 42 K C 1.079 177.682 176.600 0.005 0.000 1.046 42 K CA 0.741 57.032 56.287 0.006 0.000 0.940 42 K CB -0.663 31.839 32.500 0.004 0.000 0.748 42 K HN 0.245 nan 8.250 nan 0.000 0.465 43 N N 1.334 120.038 118.700 0.007 0.000 2.809 43 N HA -0.222 4.518 4.740 0.000 0.000 0.244 43 N C 0.100 175.613 175.510 0.006 0.000 1.018 43 N CA 1.356 54.410 53.050 0.006 0.000 0.917 43 N CB -1.344 37.146 38.487 0.005 0.000 1.130 43 N HN 0.539 nan 8.380 nan 0.000 0.591 44 N N -0.676 118.027 118.700 0.005 0.000 2.270 44 N HA 0.143 4.883 4.740 0.000 0.000 0.198 44 N C -0.309 175.205 175.510 0.007 0.000 1.117 44 N CA 0.694 53.747 53.050 0.005 0.000 0.845 44 N CB 0.318 38.807 38.487 0.002 0.000 0.980 44 N HN 0.212 nan 8.380 nan 0.000 0.486 45 D N -1.454 118.952 120.400 0.009 0.000 3.097 45 D HA -0.132 4.508 4.640 0.000 0.000 0.209 45 D C -0.980 175.329 176.300 0.015 0.000 1.054 45 D CA 0.439 54.446 54.000 0.012 0.000 0.974 45 D CB -1.677 39.130 40.800 0.012 0.000 1.073 45 D HN 0.333 nan 8.370 nan 0.000 0.437 46 S N 0.360 116.068 115.700 0.015 0.000 2.589 46 S HA 0.393 4.863 4.470 0.000 0.000 0.265 46 S C 0.289 174.902 174.600 0.022 0.000 1.342 46 S CA -0.093 58.119 58.200 0.019 0.000 1.005 46 S CB 2.337 65.546 63.200 0.014 0.000 0.909 46 S HN 0.301 nan 8.310 nan 0.000 0.555 47 E N -0.013 120.204 120.200 0.028 0.000 2.372 47 E HA 0.450 4.800 4.350 0.000 0.000 0.279 47 E C -2.113 174.511 176.600 0.039 0.000 0.946 47 E CA -0.535 55.883 56.400 0.030 0.000 0.769 47 E CB 1.627 31.345 29.700 0.030 0.000 1.230 47 E HN 0.358 nan 8.360 nan 0.000 0.442 48 V N 5.229 125.166 119.914 0.038 0.000 2.349 48 V HA 0.319 4.439 4.120 0.000 0.000 0.284 48 V C 0.046 176.168 176.094 0.047 0.000 1.014 48 V CA -0.588 61.740 62.300 0.048 0.000 0.826 48 V CB 0.844 32.693 31.823 0.043 0.000 1.009 48 V HN 0.570 nan 8.190 nan 0.000 0.431 49 L N 5.438 126.695 121.223 0.056 0.000 2.436 49 L HA 0.684 5.024 4.340 0.000 0.000 0.265 49 L C 0.020 176.935 176.870 0.075 0.000 1.168 49 L CA -0.586 54.290 54.840 0.060 0.000 0.815 49 L CB 1.219 43.314 42.059 0.059 0.000 1.109 49 L HN 0.530 nan 8.230 nan 0.000 0.462 50 V N -0.554 119.410 119.914 0.084 0.000 2.789 50 V HA 0.675 4.795 4.120 0.000 0.000 0.311 50 V C -1.133 175.063 176.094 0.170 0.000 1.073 50 V CA -0.731 61.624 62.300 0.092 0.000 0.921 50 V CB 1.913 33.754 31.823 0.030 0.000 1.009 50 V HN 0.612 nan 8.190 nan 0.000 0.426 51 F N 2.310 122.266 119.950 0.010 0.000 2.601 51 F HA 0.773 5.300 4.527 0.000 0.000 0.309 51 F C -0.840 174.973 175.800 0.021 0.000 1.089 51 F CA -0.190 57.820 58.000 0.016 0.000 0.940 51 F CB 2.202 41.214 39.000 0.020 0.000 1.273 51 F HN 0.833 nan 8.300 nan 0.000 0.450 52 Q N 3.565 122.911 119.800 -0.756 0.000 2.345 52 Q HA 0.598 4.938 4.340 0.000 0.000 0.275 52 Q C -1.951 173.618 176.000 -0.718 0.000 1.063 52 Q CA -0.383 55.119 55.803 -0.502 0.000 0.819 52 Q CB 2.466 31.053 28.738 -0.252 0.000 1.356 52 Q HN 0.840 nan 8.270 nan 0.000 0.418 53 S N 1.755 117.289 115.700 -0.277 0.000 2.565 53 S HA 0.457 4.927 4.470 0.000 0.000 0.269 53 S C -0.457 174.159 174.600 0.027 0.000 1.153 53 S CA -0.426 57.728 58.200 -0.076 0.000 0.835 53 S CB 1.076 64.381 63.200 0.175 0.000 1.122 53 S HN 0.700 nan 8.310 nan 0.000 0.462 54 N N 0.746 119.462 118.700 0.027 0.000 2.325 54 N HA 0.128 4.868 4.740 0.000 0.000 0.182 54 N C -0.317 175.259 175.510 0.110 0.000 1.088 54 N CA 0.474 53.534 53.050 0.016 0.000 0.879 54 N CB 0.419 38.894 38.487 -0.021 0.000 0.983 54 N HN 0.453 nan 8.380 nan 0.000 0.471 55 T N 1.050 115.634 114.554 0.050 0.000 2.738 55 T HA 0.103 4.453 4.350 0.000 0.000 0.298 55 T C 1.212 175.906 174.700 -0.009 0.000 0.962 55 T CA -0.360 61.679 62.100 -0.102 0.000 0.972 55 T CB 2.166 70.631 68.868 -0.673 0.000 0.928 55 T HN 0.120 nan 8.240 nan 0.000 0.474 56 E N 3.489 123.614 120.200 -0.124 0.000 2.095 56 E HA -0.267 4.083 4.350 0.000 0.000 0.212 56 E C 2.316 178.835 176.600 -0.136 0.000 1.044 56 E CA 1.934 58.117 56.400 -0.361 0.000 0.857 56 E CB -0.332 28.976 29.700 -0.652 0.000 0.764 56 E HN 0.856 nan 8.360 nan 0.000 0.462 57 G N 0.018 108.746 108.800 -0.121 0.000 2.469 57 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 57 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 57 G C 1.253 176.276 174.900 0.204 0.000 1.150 57 G CA 1.005 46.112 45.100 0.012 0.000 0.763 57 G HN 0.229 nan 8.290 nan 0.000 0.561 58 F N 0.772 120.715 119.950 -0.011 0.000 2.234 58 F HA 0.176 4.703 4.527 0.000 0.000 0.299 58 F C 2.640 178.433 175.800 -0.013 0.000 1.087 58 F CA -0.319 57.699 58.000 0.030 0.000 1.340 58 F CB -0.664 38.437 39.000 0.169 0.000 1.031 58 F HN 0.122 nan 8.300 nan 0.000 0.500 59 I N -0.547 120.164 120.570 0.235 0.000 2.353 59 I HA -0.253 3.917 4.170 0.000 0.000 0.248 59 I C 2.316 178.378 176.117 -0.091 0.000 1.119 59 I CA 0.995 62.367 61.300 0.121 0.000 1.417 59 I CB -0.409 37.705 38.000 0.189 0.000 1.078 59 I HN 0.010 nan 8.210 nan 0.000 0.421 60 I N 0.859 121.352 120.570 -0.129 0.000 2.179 60 I HA -0.301 3.869 4.170 0.000 0.000 0.242 60 I C 2.135 177.924 176.117 -0.546 0.000 1.088 60 I CA 1.358 62.479 61.300 -0.298 0.000 1.357 60 I CB -0.536 37.313 38.000 -0.250 0.000 1.051 60 I HN 0.237 nan 8.210 nan 0.000 0.409 61 D N 0.638 120.818 120.400 -0.366 0.000 2.116 61 D HA -0.242 4.398 4.640 0.000 0.000 0.193 61 D C 2.192 178.292 176.300 -0.334 0.000 0.998 61 D CA 1.384 55.170 54.000 -0.358 0.000 0.836 61 D CB -0.332 40.340 40.800 -0.215 0.000 0.951 61 D HN 0.161 nan 8.370 nan 0.000 0.449 62 R N 0.838 121.109 120.500 -0.381 0.000 2.073 62 R HA -0.029 4.311 4.340 0.000 0.000 0.234 62 R C 2.398 178.542 176.300 -0.261 0.000 1.134 62 R CA 0.839 56.655 56.100 -0.472 0.000 0.952 62 R CB -0.766 28.947 30.300 -0.979 0.000 0.850 62 R HN 0.180 nan 8.270 nan 0.000 0.433 63 I N -0.211 120.235 120.570 -0.206 0.000 2.208 63 I HA -0.356 3.814 4.170 0.000 0.000 0.245 63 I C 2.034 178.177 176.117 0.042 0.000 1.097 63 I CA 1.947 63.199 61.300 -0.079 0.000 1.363 63 I CB -0.475 37.489 38.000 -0.061 0.000 1.051 63 I HN 0.406 nan 8.210 nan 0.000 0.413 64 H N 0.349 119.364 119.070 -0.092 0.000 2.352 64 H HA -0.176 4.380 4.556 0.000 0.000 0.299 64 H C 2.126 177.411 175.328 -0.072 0.000 1.097 64 H CA 1.314 57.318 56.048 -0.072 0.000 1.311 64 H CB -0.050 29.673 29.762 -0.066 0.000 1.377 64 H HN 0.465 nan 8.280 nan 0.000 0.504 65 E N 0.867 121.085 120.200 0.028 0.000 2.106 65 E HA -0.105 4.245 4.350 0.000 0.000 0.192 65 E C 2.532 179.121 176.600 -0.017 0.000 0.984 65 E CA 0.567 56.957 56.400 -0.017 0.000 0.806 65 E CB -0.030 29.628 29.700 -0.068 0.000 0.750 65 E HN 0.442 nan 8.360 nan 0.000 0.458 66 A N 1.849 124.653 122.820 -0.026 0.000 1.940 66 A HA -0.264 4.056 4.320 0.000 0.000 0.219 66 A C 2.102 179.691 177.584 0.007 0.000 1.176 66 A CA 1.806 53.837 52.037 -0.010 0.000 0.631 66 A CB -0.342 18.650 19.000 -0.013 0.000 0.814 66 A HN -0.006 nan 8.150 nan 0.000 0.446 67 K N 0.105 120.512 120.400 0.011 0.000 2.057 67 K HA -0.091 4.229 4.320 0.000 0.000 0.207 67 K C 2.108 178.710 176.600 0.004 0.000 1.049 67 K CA 1.814 58.106 56.287 0.009 0.000 0.931 67 K CB -0.384 32.115 32.500 -0.001 0.000 0.714 67 K HN 0.439 nan 8.250 nan 0.000 0.440 68 R N 0.363 120.864 120.500 0.001 0.000 2.148 68 R HA -0.067 4.273 4.340 0.000 0.000 0.227 68 R C 1.310 177.611 176.300 0.001 0.000 1.103 68 R CA 1.543 57.642 56.100 -0.003 0.000 0.983 68 R CB 0.058 30.354 30.300 -0.005 0.000 0.874 68 R HN 0.474 nan 8.270 nan 0.000 0.451 69 Q N -1.236 118.566 119.800 0.003 0.000 2.201 69 Q HA 0.195 4.535 4.340 0.000 0.000 0.217 69 Q C 0.383 176.393 176.000 0.016 0.000 0.860 69 Q CA 0.355 56.162 55.803 0.007 0.000 0.984 69 Q CB 0.925 29.666 28.738 0.005 0.000 1.095 69 Q HN 0.298 nan 8.270 nan 0.000 0.477 70 G N 0.735 109.547 108.800 0.019 0.000 2.179 70 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 70 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 70 G C 0.165 175.090 174.900 0.042 0.000 1.010 70 G CA 0.174 45.291 45.100 0.029 0.000 0.736 70 G HN 0.334 nan 8.290 nan 0.000 0.513 71 V N 0.166 120.106 119.914 0.042 0.000 2.599 71 V HA 0.395 4.515 4.120 0.000 0.000 0.300 71 V C 1.817 177.956 176.094 0.076 0.000 1.034 71 V CA 1.426 63.763 62.300 0.061 0.000 1.115 71 V CB 1.196 33.050 31.823 0.052 0.000 0.934 71 V HN 0.576 nan 8.190 nan 0.000 0.485 72 G N 3.755 112.623 108.800 0.113 0.000 2.719 72 G HA2 0.133 4.093 3.960 0.000 0.000 0.211 72 G HA3 0.133 4.093 3.960 0.000 0.000 0.211 72 G C -0.080 174.938 174.900 0.197 0.000 1.140 72 G CA 0.183 45.373 45.100 0.150 0.000 0.790 72 G HN 0.473 nan 8.290 nan 0.000 0.529 73 F N -0.332 119.640 119.950 0.037 0.000 2.601 73 F HA 0.637 5.164 4.527 0.000 0.000 0.309 73 F C -1.179 174.648 175.800 0.045 0.000 1.089 73 F CA -0.930 57.075 58.000 0.009 0.000 0.940 73 F CB 2.514 41.493 39.000 -0.034 0.000 1.273 73 F HN -0.185 nan 8.300 nan 0.000 0.450 74 V N 4.885 124.832 119.914 0.055 0.000 2.487 74 V HA 0.490 4.610 4.120 0.000 0.000 0.298 74 V C -0.983 175.282 176.094 0.284 0.000 1.028 74 V CA -0.800 61.599 62.300 0.164 0.000 0.860 74 V CB 1.809 33.670 31.823 0.063 0.000 0.991 74 V HN 0.513 nan 8.190 nan 0.000 0.427 75 V N 6.858 126.940 119.914 0.280 0.000 2.394 75 V HA 0.557 4.677 4.120 0.000 0.000 0.282 75 V C -0.257 175.956 176.094 0.199 0.000 1.031 75 V CA -0.411 62.045 62.300 0.262 0.000 0.881 75 V CB 1.589 33.558 31.823 0.244 0.000 0.982 75 V HN 0.731 nan 8.190 nan 0.000 0.451 76 I N 4.847 125.509 120.570 0.154 0.000 2.534 76 I HA 0.518 4.688 4.170 0.000 0.000 0.288 76 I C -1.045 175.086 176.117 0.023 0.000 1.077 76 I CA -0.460 60.898 61.300 0.097 0.000 1.051 76 I CB 1.904 39.915 38.000 0.019 0.000 1.234 76 I HN 0.619 nan 8.210 nan 0.000 0.425 77 N N 6.151 124.888 118.700 0.061 0.000 2.558 77 N HA 0.445 5.185 4.740 0.000 0.000 0.242 77 N C 0.055 175.566 175.510 0.001 0.000 0.979 77 N CA -0.225 52.800 53.050 -0.042 0.000 0.931 77 N CB 1.887 40.388 38.487 0.024 0.000 1.122 77 N HN 0.725 nan 8.380 nan 0.000 0.508 78 A N 2.587 125.380 122.820 -0.045 0.000 2.251 78 A HA 0.417 4.737 4.320 0.000 0.000 0.209 78 A C 1.363 178.946 177.584 -0.001 0.000 1.187 78 A CA 0.511 52.560 52.037 0.021 0.000 0.823 78 A CB -0.904 18.118 19.000 0.036 0.000 0.846 78 A HN 0.948 nan 8.150 nan 0.000 0.486 79 G N -0.289 108.508 108.800 -0.005 0.000 2.627 79 G HA2 -0.149 3.811 3.960 0.000 0.000 0.312 79 G HA3 -0.149 3.811 3.960 0.000 0.000 0.312 79 G C 1.467 176.375 174.900 0.013 0.000 1.299 79 G CA 1.387 46.495 45.100 0.013 0.000 0.989 79 G HN 1.484 nan 8.290 nan 0.000 0.547 80 A N -1.774 121.044 122.820 -0.004 0.000 1.940 80 A HA -0.122 4.198 4.320 0.000 0.000 0.221 80 A C 2.207 179.897 177.584 0.178 0.000 1.190 80 A CA 2.943 55.053 52.037 0.122 0.000 0.647 80 A CB -0.748 18.267 19.000 0.026 0.000 0.821 80 A HN 1.041 nan 8.150 nan 0.000 0.457 81 Y N 1.296 121.636 120.300 0.067 0.000 2.365 81 Y HA -0.165 4.385 4.550 0.000 0.000 0.287 81 Y C 2.756 178.671 175.900 0.024 0.000 1.162 81 Y CA 1.031 59.160 58.100 0.047 0.000 1.260 81 Y CB -1.900 36.573 38.460 0.022 0.000 0.976 81 Y HN 0.386 nan 8.280 nan 0.000 0.548 82 T N -1.488 113.081 114.554 0.025 0.000 2.849 82 T HA -0.213 4.137 4.350 0.000 0.000 0.270 82 T C 1.065 175.765 174.700 -0.001 0.000 1.066 82 T CA 2.070 64.120 62.100 -0.083 0.000 1.130 82 T CB -0.377 68.259 68.868 -0.387 0.000 0.864 82 T HN 0.610 nan 8.240 nan 0.000 0.481 83 H N -0.138 119.092 119.070 0.267 0.000 2.705 83 H HA 0.230 4.786 4.556 0.000 0.000 0.269 83 H C 2.246 177.761 175.328 0.311 0.000 0.998 83 H CA 0.961 57.139 56.048 0.217 0.000 1.193 83 H CB 0.568 30.474 29.762 0.239 0.000 1.485 83 H HN 0.446 nan 8.280 nan 0.000 0.521 84 T N -3.815 111.009 114.554 0.451 0.000 2.966 84 T HA 0.092 4.442 4.350 0.000 0.000 0.254 84 T C 0.883 175.710 174.700 0.211 0.000 0.961 84 T CA -0.185 62.141 62.100 0.376 0.000 0.915 84 T CB 0.159 69.184 68.868 0.262 0.000 1.186 84 T HN 0.049 nan 8.240 nan 0.000 0.505 85 S N 1.505 117.297 115.700 0.154 0.000 2.464 85 S HA 0.448 4.918 4.470 0.000 0.000 0.313 85 S C 0.994 175.468 174.600 -0.211 0.000 1.078 85 S CA -0.608 57.538 58.200 -0.090 0.000 1.096 85 S CB 0.460 63.580 63.200 -0.133 0.000 1.032 85 S HN 0.246 nan 8.310 nan 0.000 0.498 86 V N 5.318 124.975 119.914 -0.429 0.000 3.041 86 V HA 0.053 4.173 4.120 0.000 0.000 0.260 86 V C 2.408 178.360 176.094 -0.235 0.000 1.105 86 V CA 1.820 63.826 62.300 -0.490 0.000 1.125 86 V CB -0.801 30.676 31.823 -0.577 0.000 0.730 86 V HN 0.871 nan 8.190 nan 0.000 0.479 87 G N 0.198 108.879 108.800 -0.199 0.000 2.394 87 G HA2 -0.150 3.810 3.960 0.000 0.000 0.215 87 G HA3 -0.150 3.810 3.960 0.000 0.000 0.215 87 G C 1.513 176.343 174.900 -0.117 0.000 1.165 87 G CA 0.644 45.659 45.100 -0.142 0.000 0.784 87 G HN 0.475 nan 8.290 nan 0.000 0.535 88 I N 0.540 121.030 120.570 -0.133 0.000 2.315 88 I HA -0.149 4.021 4.170 0.000 0.000 0.248 88 I C 2.825 178.862 176.117 -0.134 0.000 1.117 88 I CA 1.235 62.461 61.300 -0.124 0.000 1.404 88 I CB -0.313 37.622 38.000 -0.108 0.000 1.071 88 I HN 0.183 nan 8.210 nan 0.000 0.419 89 R N 1.400 121.835 120.500 -0.107 0.000 2.070 89 R HA -0.220 4.120 4.340 0.000 0.000 0.233 89 R C 1.697 177.966 176.300 -0.051 0.000 1.137 89 R CA 2.267 58.323 56.100 -0.073 0.000 0.945 89 R CB -0.311 29.996 30.300 0.011 0.000 0.845 89 R HN 0.212 nan 8.270 nan 0.000 0.430 90 D N 0.241 120.613 120.400 -0.048 0.000 2.264 90 D HA -0.053 4.587 4.640 0.000 0.000 0.208 90 D C 1.602 177.901 176.300 -0.001 0.000 0.966 90 D CA 1.232 55.219 54.000 -0.022 0.000 0.864 90 D CB 0.026 40.806 40.800 -0.033 0.000 0.933 90 D HN 0.459 nan 8.370 nan 0.000 0.499 91 A N 0.039 122.856 122.820 -0.005 0.000 1.872 91 A HA -0.038 4.282 4.320 0.000 0.000 0.214 91 A C 2.250 179.843 177.584 0.015 0.000 1.187 91 A CA 0.632 52.706 52.037 0.062 0.000 0.614 91 A CB -0.589 18.441 19.000 0.050 0.000 0.826 91 A HN 0.198 nan 8.150 nan 0.000 0.442 92 L N -0.365 120.818 121.223 -0.067 0.000 2.093 92 L HA -0.119 4.221 4.340 0.000 0.000 0.208 92 L C 2.484 179.369 176.870 0.026 0.000 1.085 92 L CA 0.735 55.530 54.840 -0.075 0.000 0.755 92 L CB -0.451 41.422 42.059 -0.311 0.000 0.904 92 L HN 0.352 nan 8.230 nan 0.000 0.435 93 L N -0.537 120.708 121.223 0.037 0.000 2.046 93 L HA -0.139 4.201 4.340 0.000 0.000 0.208 93 L C 2.571 179.455 176.870 0.024 0.000 1.077 93 L CA 1.499 56.372 54.840 0.054 0.000 0.747 93 L CB -1.097 40.993 42.059 0.051 0.000 0.896 93 L HN 0.354 nan 8.230 nan 0.000 0.432 94 G N -0.832 107.971 108.800 0.005 0.000 2.448 94 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 94 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 94 G C 1.485 176.362 174.900 -0.039 0.000 1.135 94 G CA 1.060 46.146 45.100 -0.023 0.000 0.784 94 G HN 0.457 nan 8.290 nan 0.000 0.543 95 T N -2.804 111.738 114.554 -0.021 0.000 3.086 95 T HA 0.501 4.851 4.350 0.000 0.000 0.250 95 T C 1.444 176.144 174.700 -0.001 0.000 1.074 95 T CA 0.894 62.979 62.100 -0.024 0.000 0.988 95 T CB 0.191 69.056 68.868 -0.005 0.000 0.988 95 T HN 1.263 nan 8.240 nan 0.000 0.530 96 A N 0.971 123.799 122.820 0.012 0.000 2.745 96 A HA -0.130 4.190 4.320 0.000 0.000 0.296 96 A C 0.222 177.822 177.584 0.026 0.000 1.500 96 A CA 0.634 52.686 52.037 0.026 0.000 0.766 96 A CB -2.674 16.338 19.000 0.021 0.000 1.030 96 A HN 0.763 nan 8.150 nan 0.000 0.489 97 I N 0.565 121.149 120.570 0.024 0.000 2.321 97 I HA 0.345 4.515 4.170 0.000 0.000 0.291 97 I C -1.843 174.240 176.117 -0.057 0.000 0.998 97 I CA -2.481 58.813 61.300 -0.011 0.000 1.227 97 I CB 1.328 39.323 38.000 -0.009 0.000 1.368 97 I HN 0.094 nan 8.210 nan 0.000 0.466 98 P HA 0.139 nan 4.420 nan 0.000 0.269 98 P C -0.977 175.833 177.300 -0.817 0.000 1.217 98 P CA 0.169 62.970 63.100 -0.498 0.000 0.783 98 P CB 0.315 31.594 31.700 -0.702 0.000 0.898 99 F N -1.047 118.441 119.950 -0.769 0.000 2.654 99 F HA 0.711 5.238 4.527 0.000 0.000 0.308 99 F C -1.729 173.962 175.800 -0.181 0.000 1.108 99 F CA -1.308 56.386 58.000 -0.510 0.000 0.957 99 F CB 0.928 39.784 39.000 -0.240 0.000 1.309 99 F HN 0.044 nan 8.300 nan 0.000 0.446 100 I N 1.944 122.637 120.570 0.207 0.000 2.433 100 I HA 0.296 4.466 4.170 0.000 0.000 0.292 100 I C -0.622 175.597 176.117 0.171 0.000 1.001 100 I CA -0.673 60.699 61.300 0.120 0.000 1.119 100 I CB 1.979 40.053 38.000 0.125 0.000 1.289 100 I HN 0.739 nan 8.210 nan 0.000 0.438 101 E N 5.607 125.866 120.200 0.099 0.000 2.194 101 E HA 0.396 4.746 4.350 0.000 0.000 0.284 101 E C -1.375 175.138 176.600 -0.144 0.000 1.035 101 E CA -0.435 55.977 56.400 0.020 0.000 0.836 101 E CB 1.261 30.996 29.700 0.058 0.000 1.070 101 E HN 0.312 nan 8.360 nan 0.000 0.401 102 V N 5.491 125.239 119.914 -0.276 0.000 2.513 102 V HA 0.295 4.415 4.120 0.000 0.000 0.299 102 V C -0.449 175.312 176.094 -0.554 0.000 1.035 102 V CA -0.719 61.346 62.300 -0.392 0.000 0.889 102 V CB 1.684 33.166 31.823 -0.567 0.000 0.988 102 V HN 0.681 nan 8.190 nan 0.000 0.440 103 H N 4.437 123.408 119.070 -0.165 0.000 2.609 103 H HA 0.428 4.984 4.556 0.000 0.000 0.344 103 H C 0.708 175.969 175.328 -0.112 0.000 1.040 103 H CA -0.507 55.475 56.048 -0.111 0.000 1.216 103 H CB 2.271 31.998 29.762 -0.059 0.000 1.529 103 H HN 0.491 nan 8.280 nan 0.000 0.519 104 I N 1.651 122.240 120.570 0.032 0.000 2.194 104 I HA -0.229 3.941 4.170 0.000 0.000 0.246 104 I C 1.446 177.605 176.117 0.070 0.000 1.093 104 I CA 1.590 62.922 61.300 0.054 0.000 1.355 104 I CB 0.078 38.152 38.000 0.123 0.000 1.046 104 I HN 0.554 nan 8.210 nan 0.000 0.413 105 T N -2.579 112.021 114.554 0.077 0.000 2.949 105 T HA 0.214 4.564 4.350 0.000 0.000 0.287 105 T C -0.091 174.619 174.700 0.016 0.000 1.034 105 T CA -0.862 61.266 62.100 0.046 0.000 1.018 105 T CB 1.317 70.204 68.868 0.033 0.000 1.135 105 T HN 0.180 nan 8.240 nan 0.000 0.532 106 N N 1.071 119.771 118.700 -0.000 0.000 2.415 106 N HA 0.143 4.883 4.740 0.000 0.000 0.250 106 N C 1.080 176.528 175.510 -0.102 0.000 1.127 106 N CA -0.453 52.585 53.050 -0.019 0.000 0.945 106 N CB 0.639 39.135 38.487 0.016 0.000 1.196 106 N HN 0.430 nan 8.380 nan 0.000 0.499 107 V N 3.795 123.566 119.914 -0.237 0.000 2.469 107 V HA -0.239 3.881 4.120 0.000 0.000 0.251 107 V C 1.709 177.547 176.094 -0.428 0.000 1.064 107 V CA 1.513 63.576 62.300 -0.395 0.000 1.066 107 V CB -0.790 30.639 31.823 -0.657 0.000 0.667 107 V HN 0.796 nan 8.190 nan 0.000 0.461 108 H N -0.800 118.143 119.070 -0.213 0.000 2.561 108 H HA -0.090 4.466 4.556 0.000 0.000 0.278 108 H C 2.138 177.367 175.328 -0.166 0.000 1.014 108 H CA 0.960 56.772 56.048 -0.393 0.000 1.211 108 H CB 0.047 29.569 29.762 -0.400 0.000 1.365 108 H HN 0.554 nan 8.280 nan 0.000 0.594 109 Q N 0.262 120.043 119.800 -0.031 0.000 2.432 109 Q HA 0.058 4.398 4.340 0.000 0.000 0.205 109 Q C 0.822 176.824 176.000 0.003 0.000 0.945 109 Q CA 0.224 56.026 55.803 -0.001 0.000 0.924 109 Q CB 0.593 29.321 28.738 -0.016 0.000 1.016 109 Q HN 0.391 nan 8.270 nan 0.000 0.503 110 R N 0.095 120.588 120.500 -0.011 0.000 2.748 110 R HA 0.257 4.597 4.340 0.000 0.000 0.220 110 R C -0.373 175.824 176.300 -0.173 0.000 1.404 110 R CA -0.858 55.184 56.100 -0.096 0.000 1.039 110 R CB 0.293 30.489 30.300 -0.173 0.000 1.904 110 R HN -0.036 nan 8.270 nan 0.000 0.529 111 E N 3.008 122.997 120.200 -0.352 0.000 2.529 111 E HA -0.064 4.286 4.350 0.000 0.000 0.259 111 E C -1.624 174.517 176.600 -0.766 0.000 0.966 111 E CA -0.525 55.581 56.400 -0.491 0.000 0.937 111 E CB 0.239 29.560 29.700 -0.631 0.000 0.923 111 E HN 0.312 nan 8.360 nan 0.000 0.468 112 P HA -0.219 nan 4.420 nan 0.000 0.221 112 P C 1.013 177.899 177.300 -0.689 0.000 1.145 112 P CA 1.108 63.564 63.100 -1.073 0.000 0.795 112 P CB -0.104 31.304 31.700 -0.486 0.000 0.775 113 F N 0.851 120.583 119.950 -0.364 0.000 2.307 113 F HA -0.026 4.501 4.527 0.000 0.000 0.301 113 F C 1.860 177.439 175.800 -0.369 0.000 1.076 113 F CA 0.649 58.482 58.000 -0.278 0.000 1.383 113 F CB -1.440 37.442 39.000 -0.197 0.000 1.055 113 F HN -0.230 nan 8.300 nan 0.000 0.526 114 R N -0.308 119.618 120.500 -0.957 0.000 2.297 114 R HA 0.079 4.419 4.340 0.000 0.000 0.197 114 R C 1.635 177.796 176.300 -0.232 0.000 0.943 114 R CA 0.667 56.209 56.100 -0.930 0.000 1.038 114 R CB -0.689 29.090 30.300 -0.869 0.000 0.957 114 R HN 0.558 nan 8.270 nan 0.000 0.484 115 H N 0.659 119.558 119.070 -0.285 0.000 2.389 115 H HA -0.031 4.525 4.556 0.000 0.000 0.299 115 H C 0.361 175.694 175.328 0.008 0.000 1.081 115 H CA 0.207 56.190 56.048 -0.109 0.000 1.345 115 H CB 0.270 30.019 29.762 -0.022 0.000 1.393 115 H HN 0.113 nan 8.280 nan 0.000 0.520 116 Q N 1.550 121.427 119.800 0.127 0.000 2.259 116 Q HA 0.349 4.689 4.340 0.000 0.000 0.246 116 Q C -0.284 175.788 176.000 0.121 0.000 0.920 116 Q CA -0.340 55.505 55.803 0.069 0.000 0.895 116 Q CB 2.314 31.036 28.738 -0.027 0.000 1.220 116 Q HN 0.106 nan 8.270 nan 0.000 0.439 117 S N 0.847 116.556 115.700 0.015 0.000 2.548 117 S HA 0.443 4.913 4.470 0.000 0.000 0.276 117 S C -1.003 173.567 174.600 -0.050 0.000 1.129 117 S CA -0.565 57.658 58.200 0.039 0.000 0.931 117 S CB 0.650 63.923 63.200 0.121 0.000 1.068 117 S HN 0.505 nan 8.310 nan 0.000 0.480 118 Y N 3.786 124.151 120.300 0.108 0.000 2.461 118 Y HA 0.391 4.941 4.550 0.000 0.000 0.277 118 Y C 1.223 177.179 175.900 0.094 0.000 1.182 118 Y CA 0.157 58.311 58.100 0.089 0.000 1.276 118 Y CB 0.082 38.580 38.460 0.063 0.000 1.087 118 Y HN 0.562 nan 8.280 nan 0.000 0.519 119 L N -2.673 118.692 121.223 0.237 0.000 2.467 119 L HA 0.010 4.350 4.340 0.000 0.000 0.213 119 L C 2.181 179.222 176.870 0.285 0.000 1.053 119 L CA 0.344 55.355 54.840 0.285 0.000 0.847 119 L CB -0.467 41.739 42.059 0.246 0.000 1.075 119 L HN -0.095 nan 8.230 nan 0.000 0.479 120 S N 1.044 116.857 115.700 0.188 0.000 2.389 120 S HA -0.242 4.228 4.470 0.000 0.000 0.231 120 S C 1.523 176.171 174.600 0.080 0.000 1.052 120 S CA 2.060 60.334 58.200 0.124 0.000 1.053 120 S CB -0.506 62.759 63.200 0.109 0.000 0.886 120 S HN 0.639 nan 8.310 nan 0.000 0.456 121 D N -0.110 120.349 120.400 0.098 0.000 2.355 121 D HA -0.047 4.593 4.640 0.000 0.000 0.218 121 D C 1.066 177.399 176.300 0.056 0.000 1.004 121 D CA 0.588 54.627 54.000 0.066 0.000 0.880 121 D CB 0.026 40.870 40.800 0.074 0.000 0.911 121 D HN 0.240 nan 8.370 nan 0.000 0.528 122 K N 0.010 120.460 120.400 0.084 0.000 2.438 122 K HA 0.344 4.664 4.320 0.000 0.000 0.206 122 K C 0.375 176.845 176.600 -0.215 0.000 1.081 122 K CA -0.261 56.057 56.287 0.052 0.000 1.053 122 K CB 1.806 34.438 32.500 0.220 0.000 0.908 122 K HN 0.132 nan 8.250 nan 0.000 0.556 123 A N 0.734 123.360 122.820 -0.324 0.000 2.304 123 A HA 0.310 4.630 4.320 0.000 0.000 0.271 123 A C 1.550 178.811 177.584 -0.537 0.000 1.091 123 A CA -0.386 51.108 52.037 -0.906 0.000 0.812 123 A CB 0.690 19.409 19.000 -0.469 0.000 1.056 123 A HN -0.092 nan 8.150 nan 0.000 0.489 124 V N 0.471 120.058 119.914 -0.544 0.000 2.427 124 V HA 0.154 4.274 4.120 0.000 0.000 0.248 124 V C 1.240 177.218 176.094 -0.194 0.000 1.051 124 V CA 2.195 64.356 62.300 -0.231 0.000 1.048 124 V CB -1.011 30.771 31.823 -0.069 0.000 0.666 124 V HN 1.119 nan 8.190 nan 0.000 0.456 125 A N -1.153 121.525 122.820 -0.236 0.000 2.587 125 A HA 0.726 5.046 4.320 0.000 0.000 0.293 125 A C -1.439 176.062 177.584 -0.137 0.000 1.087 125 A CA -0.391 51.523 52.037 -0.206 0.000 0.692 125 A CB 2.087 20.889 19.000 -0.330 0.000 1.291 125 A HN -0.004 nan 8.150 nan 0.000 0.407 126 V N 1.920 121.781 119.914 -0.088 0.000 2.443 126 V HA 0.446 4.566 4.120 0.000 0.000 0.293 126 V C -0.617 175.460 176.094 -0.028 0.000 1.021 126 V CA -0.075 62.210 62.300 -0.025 0.000 0.848 126 V CB 1.085 32.933 31.823 0.043 0.000 0.998 126 V HN 0.701 nan 8.190 nan 0.000 0.424 127 I N 4.890 125.431 120.570 -0.050 0.000 2.377 127 I HA 0.700 4.870 4.170 0.000 0.000 0.293 127 I C -0.314 175.800 176.117 -0.006 0.000 0.987 127 I CA -0.388 60.879 61.300 -0.055 0.000 1.185 127 I CB 1.668 39.596 38.000 -0.121 0.000 1.341 127 I HN 0.850 nan 8.210 nan 0.000 0.455 128 C N 3.725 123.047 119.300 0.036 0.000 2.924 128 C HA 0.722 5.182 4.460 0.000 0.000 0.400 128 C C 0.481 175.512 174.990 0.067 0.000 1.032 128 C CA 0.176 59.248 59.018 0.089 0.000 1.236 128 C CB 0.553 28.416 27.740 0.206 0.000 1.660 128 C HN 1.191 nan 8.230 nan 0.000 0.510 129 G N 3.069 111.901 108.800 0.054 0.000 2.179 129 G HA2 -0.158 3.802 3.960 0.000 0.000 0.220 129 G HA3 -0.158 3.802 3.960 0.000 0.000 0.220 129 G C 0.058 174.992 174.900 0.056 0.000 0.990 129 G CA 0.290 45.420 45.100 0.049 0.000 0.646 129 G HN 1.451 nan 8.290 nan 0.000 0.517 130 L N 1.483 122.739 121.223 0.055 0.000 2.627 130 L HA 0.541 4.881 4.340 0.000 0.000 0.232 130 L C 1.831 178.779 176.870 0.130 0.000 1.150 130 L CA 1.876 56.773 54.840 0.095 0.000 0.917 130 L CB -0.520 41.587 42.059 0.080 0.000 1.104 130 L HN 1.524 nan 8.230 nan 0.000 0.445 131 G N -1.014 107.843 108.800 0.095 0.000 2.528 131 G HA2 -0.332 3.628 3.960 0.000 0.000 0.262 131 G HA3 -0.332 3.628 3.960 0.000 0.000 0.262 131 G C 0.686 175.674 174.900 0.147 0.000 1.200 131 G CA -0.141 45.030 45.100 0.117 0.000 0.951 131 G HN -0.071 nan 8.290 nan 0.000 0.566 132 V N 0.513 120.548 119.914 0.202 0.000 3.129 132 V HA 0.081 4.201 4.120 0.000 0.000 0.259 132 V C 2.080 178.369 176.094 0.325 0.000 1.116 132 V CA 2.286 64.762 62.300 0.293 0.000 1.127 132 V CB -0.500 31.459 31.823 0.228 0.000 0.742 132 V HN 0.622 nan 8.190 nan 0.000 0.474 133 Y N 1.757 122.124 120.300 0.111 0.000 2.352 133 Y HA -0.011 4.539 4.550 0.000 0.000 0.292 133 Y C 2.165 178.103 175.900 0.063 0.000 1.136 133 Y CA 1.004 59.155 58.100 0.085 0.000 1.227 133 Y CB -0.771 37.722 38.460 0.055 0.000 0.991 133 Y HN 0.230 nan 8.280 nan 0.000 0.545 134 G N -0.023 108.749 108.800 -0.046 0.000 2.624 134 G HA2 -0.400 3.560 3.960 0.000 0.000 0.221 134 G HA3 -0.400 3.560 3.960 0.000 0.000 0.221 134 G C 1.425 176.197 174.900 -0.214 0.000 1.169 134 G CA 1.780 46.763 45.100 -0.195 0.000 0.771 134 G HN 0.533 nan 8.290 nan 0.000 0.598 135 Y N 0.967 121.238 120.300 -0.049 0.000 2.181 135 Y HA -0.077 4.473 4.550 0.000 0.000 0.288 135 Y C 3.402 179.264 175.900 -0.063 0.000 1.146 135 Y CA 1.629 59.709 58.100 -0.033 0.000 1.164 135 Y CB -0.877 37.587 38.460 0.005 0.000 0.982 135 Y HN 0.147 nan 8.280 nan 0.000 0.515 136 T N -0.195 114.410 114.554 0.086 0.000 2.759 136 T HA -0.225 4.125 4.350 0.000 0.000 0.269 136 T C 2.154 176.781 174.700 -0.120 0.000 1.042 136 T CA 1.378 63.486 62.100 0.013 0.000 1.140 136 T CB -0.555 68.372 68.868 0.099 0.000 0.864 136 T HN 0.460 nan 8.240 nan 0.000 0.455 137 A N 1.207 123.832 122.820 -0.325 0.000 1.930 137 A HA 0.422 4.742 4.320 0.000 0.000 0.215 137 A C 2.665 180.177 177.584 -0.120 0.000 1.176 137 A CA 1.337 53.199 52.037 -0.291 0.000 0.632 137 A CB -1.033 17.690 19.000 -0.461 0.000 0.819 137 A HN 0.468 nan 8.150 nan 0.000 0.445 138 A N 0.362 123.115 122.820 -0.112 0.000 1.892 138 A HA -0.185 4.135 4.320 0.000 0.000 0.218 138 A C 2.078 179.653 177.584 -0.015 0.000 1.188 138 A CA 1.801 53.811 52.037 -0.045 0.000 0.631 138 A CB -0.681 18.308 19.000 -0.019 0.000 0.822 138 A HN 0.502 nan 8.150 nan 0.000 0.447 139 I N -0.927 119.640 120.570 -0.003 0.000 2.394 139 I HA -0.159 4.011 4.170 0.000 0.000 0.251 139 I C 2.465 178.552 176.117 -0.050 0.000 1.136 139 I CA 0.999 62.289 61.300 -0.017 0.000 1.425 139 I CB -0.236 37.782 38.000 0.030 0.000 1.079 139 I HN 0.242 nan 8.210 nan 0.000 0.425 140 E N 0.253 120.437 120.200 -0.027 0.000 2.106 140 E HA -0.241 4.109 4.350 0.000 0.000 0.192 140 E C 1.942 178.509 176.600 -0.055 0.000 0.984 140 E CA 1.296 57.681 56.400 -0.026 0.000 0.806 140 E CB -0.246 29.454 29.700 0.001 0.000 0.750 140 E HN 0.540 nan 8.360 nan 0.000 0.458 141 Y N 0.715 120.915 120.300 -0.167 0.000 2.220 141 Y HA -0.123 4.427 4.550 0.000 0.000 0.291 141 Y C 2.142 177.834 175.900 -0.347 0.000 1.129 141 Y CA 1.588 59.574 58.100 -0.191 0.000 1.161 141 Y CB -0.301 38.054 38.460 -0.174 0.000 0.997 141 Y HN 0.026 nan 8.280 nan 0.000 0.522 142 A N 0.363 122.911 122.820 -0.454 0.000 1.883 142 A HA -0.187 4.133 4.320 0.000 0.000 0.217 142 A C 2.103 179.406 177.584 -0.468 0.000 1.186 142 A CA 1.877 53.341 52.037 -0.956 0.000 0.624 142 A CB -1.187 17.416 19.000 -0.662 0.000 0.822 142 A HN 0.525 nan 8.150 nan 0.000 0.444 143 L N -0.971 120.106 121.223 -0.245 0.000 2.610 143 L HA 0.006 4.346 4.340 0.000 0.000 0.232 143 L C 0.839 177.640 176.870 -0.115 0.000 1.149 143 L CA 0.527 55.294 54.840 -0.122 0.000 0.872 143 L CB -0.330 41.686 42.059 -0.072 0.000 0.992 143 L HN 0.426 nan 8.230 nan 0.000 0.447 144 N N -1.563 117.026 118.700 -0.186 0.000 2.291 144 N HA 0.074 4.814 4.740 0.000 0.000 0.244 144 N C -0.926 174.488 175.510 -0.161 0.000 1.216 144 N CA -0.259 52.689 53.050 -0.170 0.000 0.879 144 N CB 0.675 39.027 38.487 -0.225 0.000 1.167 144 N HN 0.093 nan 8.380 nan 0.000 0.515 145 Y N 1.580 121.730 120.300 -0.251 0.000 2.364 145 Y HA 0.288 4.838 4.550 0.000 0.000 0.340 145 Y C 0.046 175.912 175.900 -0.056 0.000 0.975 145 Y CA -0.953 57.027 58.100 -0.200 0.000 1.089 145 Y CB 0.722 39.063 38.460 -0.197 0.000 1.192 145 Y HN 0.021 nan 8.280 nan 0.000 0.454 146 Q N 0.000 119.557 119.800 -0.405 0.000 2.315 146 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 146 Q CA 0.000 55.658 55.803 -0.242 0.000 1.022 146 Q CB 0.000 28.580 28.738 -0.264 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481