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 2iu7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMFRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 I N 4.849 125.424 120.570 0.008 0.000 2.815 2 I HA 0.112 4.285 4.170 0.004 0.000 0.291 2 I C -0.580 175.542 176.117 0.009 0.000 1.209 2 I CA 0.703 62.010 61.300 0.011 0.000 1.431 2 I CB 0.298 38.305 38.000 0.011 0.000 1.351 2 I HN 0.608 nan 8.210 nan 0.000 0.585 3 Q N 5.941 125.747 119.800 0.010 0.000 2.372 3 Q HA 0.487 4.830 4.340 0.004 0.000 0.273 3 Q C -1.127 174.877 176.000 0.008 0.000 1.078 3 Q CA -0.750 55.057 55.803 0.008 0.000 0.806 3 Q CB 2.189 30.931 28.738 0.008 0.000 1.332 3 Q HN 0.740 nan 8.270 nan 0.000 0.435 4 S N 0.763 116.466 115.700 0.005 0.000 2.569 4 S HA 0.634 5.106 4.470 0.004 0.000 0.280 4 S C -0.535 174.066 174.600 0.001 0.000 1.111 4 S CA -0.882 57.320 58.200 0.004 0.000 0.887 4 S CB 2.420 65.622 63.200 0.003 0.000 1.095 4 S HN 0.364 nan 8.310 nan 0.000 0.476 5 Q N 0.827 120.627 119.800 -0.001 0.000 2.205 5 Q HA 0.522 4.864 4.340 0.004 0.000 0.249 5 Q C 0.573 176.571 176.000 -0.004 0.000 0.948 5 Q CA -0.533 55.269 55.803 -0.003 0.000 0.895 5 Q CB 1.710 30.445 28.738 -0.005 0.000 1.249 5 Q HN 0.932 nan 8.270 nan 0.000 0.458 6 I N -2.429 118.139 120.570 -0.004 0.000 4.338 6 I HA 0.370 4.542 4.170 0.004 0.000 0.329 6 I C 0.051 176.164 176.117 -0.005 0.000 1.378 6 I CA -0.276 61.021 61.300 -0.005 0.000 1.170 6 I CB 0.703 38.701 38.000 -0.004 0.000 1.206 6 I HN 0.222 nan 8.210 nan 0.000 0.432 7 N N 2.233 120.930 118.700 -0.006 0.000 2.504 7 N HA 0.278 5.021 4.740 0.004 0.000 0.280 7 N C 0.845 176.351 175.510 -0.007 0.000 1.052 7 N CA -0.800 52.247 53.050 -0.006 0.000 0.887 7 N CB 1.515 39.999 38.487 -0.004 0.000 1.323 7 N HN 0.290 nan 8.380 nan 0.000 0.509 8 R N 2.665 123.160 120.500 -0.009 0.000 2.193 8 R HA -0.028 4.315 4.340 0.004 0.000 0.229 8 R C 0.326 176.621 176.300 -0.009 0.000 1.110 8 R CA 0.910 57.003 56.100 -0.011 0.000 0.988 8 R CB -0.293 29.999 30.300 -0.014 0.000 0.871 8 R HN 0.348 nan 8.270 nan 0.000 0.458 9 N N 1.222 119.918 118.700 -0.007 0.000 2.289 9 N HA -0.099 4.644 4.740 0.004 0.000 0.184 9 N C 1.627 177.135 175.510 -0.004 0.000 1.016 9 N CA 1.027 54.074 53.050 -0.005 0.000 0.872 9 N CB -0.097 38.388 38.487 -0.004 0.000 0.973 9 N HN 0.242 nan 8.380 nan 0.000 0.433 10 I N 1.104 121.671 120.570 -0.004 0.000 2.142 10 I HA -0.174 3.999 4.170 0.004 0.000 0.240 10 I C 2.143 178.259 176.117 -0.003 0.000 1.078 10 I CA 1.126 62.425 61.300 -0.003 0.000 1.343 10 I CB -0.726 37.273 38.000 -0.003 0.000 1.046 10 I HN 0.092 nan 8.210 nan 0.000 0.405 11 R N 0.469 120.965 120.500 -0.006 0.000 2.148 11 R HA 0.019 4.362 4.340 0.004 0.000 0.223 11 R C 2.267 178.563 176.300 -0.007 0.000 1.088 11 R CA 0.673 56.769 56.100 -0.008 0.000 0.985 11 R CB -0.520 29.772 30.300 -0.014 0.000 0.880 11 R HN 0.403 nan 8.270 nan 0.000 0.451 12 L N 0.465 121.684 121.223 -0.007 0.000 2.109 12 L HA -0.151 4.192 4.340 0.004 0.000 0.207 12 L C 1.718 178.589 176.870 0.002 0.000 1.086 12 L CA 1.116 55.953 54.840 -0.004 0.000 0.760 12 L CB -0.428 41.628 42.059 -0.006 0.000 0.910 12 L HN 0.031 nan 8.230 nan 0.000 0.437 13 D N 0.214 120.614 120.400 0.002 0.000 2.117 13 D HA -0.191 4.452 4.640 0.004 0.000 0.197 13 D C 2.052 178.356 176.300 0.006 0.000 0.987 13 D CA 1.051 55.053 54.000 0.004 0.000 0.829 13 D CB -0.150 40.652 40.800 0.002 0.000 0.961 13 D HN 0.115 nan 8.370 nan 0.000 0.460 14 L N 0.987 122.213 121.223 0.005 0.000 2.042 14 L HA -0.101 4.241 4.340 0.004 0.000 0.210 14 L C 2.106 178.984 176.870 0.013 0.000 1.076 14 L CA 1.859 56.704 54.840 0.007 0.000 0.749 14 L CB -0.856 41.206 42.059 0.005 0.000 0.893 14 L HN -0.016 nan 8.230 nan 0.000 0.432 15 A N -0.734 122.094 122.820 0.014 0.000 1.908 15 A HA -0.241 4.081 4.320 0.004 0.000 0.218 15 A C 1.997 179.601 177.584 0.034 0.000 1.181 15 A CA 1.980 54.032 52.037 0.026 0.000 0.627 15 A CB -0.867 18.145 19.000 0.020 0.000 0.818 15 A HN 0.568 nan 8.150 nan 0.000 0.445 16 D N 0.090 120.504 120.400 0.024 0.000 2.097 16 D HA -0.064 4.579 4.640 0.004 0.000 0.195 16 D C 2.280 178.592 176.300 0.019 0.000 0.989 16 D CA 1.546 55.559 54.000 0.023 0.000 0.827 16 D CB -0.552 40.257 40.800 0.016 0.000 0.966 16 D HN 0.427 nan 8.370 nan 0.000 0.456 17 A N 0.951 123.779 122.820 0.014 0.000 1.908 17 A HA -0.173 4.149 4.320 0.004 0.000 0.218 17 A C 2.408 179.997 177.584 0.009 0.000 1.181 17 A CA 1.062 53.105 52.037 0.009 0.000 0.627 17 A CB -0.812 18.193 19.000 0.007 0.000 0.818 17 A HN 0.203 nan 8.150 nan 0.000 0.445 18 I N -0.378 120.202 120.570 0.017 0.000 2.226 18 I HA -0.262 3.911 4.170 0.004 0.000 0.245 18 I C 2.310 178.433 176.117 0.010 0.000 1.100 18 I CA 1.149 62.460 61.300 0.018 0.000 1.374 18 I CB -0.284 37.738 38.000 0.037 0.000 1.057 18 I HN 0.305 nan 8.210 nan 0.000 0.413 19 L N -0.324 120.914 121.223 0.026 0.000 2.141 19 L HA -0.204 4.138 4.340 0.004 0.000 0.209 19 L C 2.509 179.373 176.870 -0.010 0.000 1.094 19 L CA 0.734 55.584 54.840 0.016 0.000 0.763 19 L CB -0.478 41.615 42.059 0.057 0.000 0.908 19 L HN 0.283 nan 8.230 nan 0.000 0.437 20 L N -0.668 120.553 121.223 -0.003 0.000 2.027 20 L HA -0.184 4.158 4.340 0.004 0.000 0.206 20 L C 2.761 179.619 176.870 -0.020 0.000 1.074 20 L CA 1.920 56.755 54.840 -0.009 0.000 0.745 20 L CB -0.579 41.478 42.059 -0.003 0.000 0.898 20 L HN 0.155 nan 8.230 nan 0.000 0.433 21 S N -0.717 114.972 115.700 -0.019 0.000 2.370 21 S HA -0.298 4.174 4.470 0.004 0.000 0.226 21 S C 2.224 176.798 174.600 -0.043 0.000 1.033 21 S CA 1.864 60.049 58.200 -0.025 0.000 1.011 21 S CB -0.387 62.802 63.200 -0.018 0.000 0.852 21 S HN 0.531 nan 8.310 nan 0.000 0.457 22 K N 0.527 120.889 120.400 -0.063 0.000 2.032 22 K HA -0.080 4.243 4.320 0.004 0.000 0.209 22 K C 2.200 178.736 176.600 -0.105 0.000 1.048 22 K CA 1.367 57.586 56.287 -0.112 0.000 0.927 22 K CB -0.595 31.792 32.500 -0.188 0.000 0.712 22 K HN 0.398 nan 8.250 nan 0.000 0.441 23 A N 1.415 124.186 122.820 -0.081 0.000 1.902 23 A HA -0.175 4.147 4.320 0.004 0.000 0.217 23 A C 1.932 179.489 177.584 -0.044 0.000 1.181 23 A CA 1.757 53.758 52.037 -0.060 0.000 0.623 23 A CB -0.407 18.570 19.000 -0.038 0.000 0.818 23 A HN 0.344 nan 8.150 nan 0.000 0.443 24 K N -0.171 120.207 120.400 -0.036 0.000 2.103 24 K HA -0.137 4.186 4.320 0.004 0.000 0.207 24 K C 1.562 178.144 176.600 -0.030 0.000 1.048 24 K CA 1.688 57.959 56.287 -0.027 0.000 0.930 24 K CB -0.154 32.334 32.500 -0.021 0.000 0.716 24 K HN 0.421 nan 8.250 nan 0.000 0.444 25 K N 0.688 121.065 120.400 -0.039 0.000 2.444 25 K HA -0.043 4.279 4.320 0.004 0.000 0.193 25 K C -0.224 176.349 176.600 -0.046 0.000 1.024 25 K CA 0.236 56.500 56.287 -0.039 0.000 1.077 25 K CB 0.178 32.654 32.500 -0.040 0.000 0.833 25 K HN 0.057 nan 8.250 nan 0.000 0.517 26 D N 1.336 121.705 120.400 -0.053 0.000 2.686 26 D HA -0.184 4.459 4.640 0.004 0.000 0.235 26 D C -1.027 175.230 176.300 -0.071 0.000 1.160 26 D CA 0.583 54.550 54.000 -0.056 0.000 0.645 26 D CB -1.029 39.749 40.800 -0.036 0.000 1.039 26 D HN 0.171 nan 8.370 nan 0.000 0.423 27 L N 0.112 121.273 121.223 -0.104 0.000 2.360 27 L HA 0.522 4.864 4.340 0.004 0.000 0.271 27 L C 1.088 177.846 176.870 -0.187 0.000 1.057 27 L CA -0.631 54.136 54.840 -0.122 0.000 0.803 27 L CB 1.630 43.615 42.059 -0.123 0.000 1.207 27 L HN 0.217 nan 8.230 nan 0.000 0.445 28 S N -0.198 115.412 115.700 -0.151 0.000 2.651 28 S HA 0.417 4.889 4.470 0.004 0.000 0.291 28 S C 0.677 175.167 174.600 -0.184 0.000 1.141 28 S CA -0.673 57.428 58.200 -0.165 0.000 1.027 28 S CB 0.935 64.113 63.200 -0.035 0.000 1.043 28 S HN 0.430 nan 8.310 nan 0.000 0.530 29 F N 0.743 120.698 119.950 0.008 0.000 2.216 29 F HA 0.019 4.549 4.527 0.005 0.000 0.300 29 F C 2.774 178.581 175.800 0.011 0.000 1.085 29 F CA 1.186 59.190 58.000 0.008 0.000 1.326 29 F CB -0.667 38.337 39.000 0.006 0.000 1.027 29 F HN 0.775 nan 8.300 nan 0.000 0.497 30 A N 0.266 123.186 122.820 0.167 0.000 1.877 30 A HA -0.210 4.113 4.320 0.004 0.000 0.216 30 A C 2.081 179.704 177.584 0.065 0.000 1.186 30 A CA 1.845 53.943 52.037 0.101 0.000 0.620 30 A CB -0.747 18.299 19.000 0.075 0.000 0.822 30 A HN 0.420 nan 8.150 nan 0.000 0.443 31 E N -0.347 119.875 120.200 0.036 0.000 2.077 31 E HA -0.152 4.200 4.350 0.004 0.000 0.193 31 E C 1.873 178.487 176.600 0.023 0.000 0.989 31 E CA 1.263 57.673 56.400 0.017 0.000 0.800 31 E CB -0.305 29.390 29.700 -0.008 0.000 0.746 31 E HN 0.707 nan 8.360 nan 0.000 0.452 32 I N 1.036 121.623 120.570 0.028 0.000 2.252 32 I HA -0.243 3.929 4.170 0.004 0.000 0.245 32 I C 2.479 178.636 176.117 0.067 0.000 1.102 32 I CA 0.982 62.306 61.300 0.041 0.000 1.385 32 I CB -0.222 37.804 38.000 0.044 0.000 1.064 32 I HN 0.079 nan 8.210 nan 0.000 0.414 33 A N -0.664 122.211 122.820 0.091 0.000 2.014 33 A HA -0.156 4.167 4.320 0.004 0.000 0.218 33 A C 1.234 178.855 177.584 0.060 0.000 1.163 33 A CA 0.532 52.621 52.037 0.087 0.000 0.652 33 A CB -0.493 18.567 19.000 0.101 0.000 0.808 33 A HN 0.395 nan 8.150 nan 0.000 0.449 34 D N -0.655 119.774 120.400 0.049 0.000 2.458 34 D HA 0.290 4.932 4.640 0.004 0.000 0.243 34 D C 1.206 177.522 176.300 0.028 0.000 1.146 34 D CA 1.446 55.466 54.000 0.034 0.000 0.877 34 D CB 0.411 41.227 40.800 0.027 0.000 1.176 34 D HN 0.499 nan 8.370 nan 0.000 0.461 35 G N 2.753 111.566 108.800 0.023 0.000 2.194 35 G HA2 -0.323 3.639 3.960 0.004 0.000 0.236 35 G HA3 -0.323 3.639 3.960 0.004 0.000 0.236 35 G C 1.015 175.927 174.900 0.020 0.000 0.987 35 G CA 0.789 45.900 45.100 0.018 0.000 0.635 35 G HN 0.642 nan 8.290 nan 0.000 0.520 36 T N -1.816 112.755 114.554 0.029 0.000 3.057 36 T HA 0.419 4.771 4.350 0.004 0.000 0.254 36 T C 2.553 177.264 174.700 0.019 0.000 1.094 36 T CA 1.743 63.862 62.100 0.032 0.000 1.088 36 T CB 0.244 69.145 68.868 0.055 0.000 0.934 36 T HN 2.193 nan 8.240 nan 0.000 0.497 37 G N 1.281 110.089 108.800 0.013 0.000 2.184 37 G HA2 -0.213 3.749 3.960 0.004 0.000 0.264 37 G HA3 -0.213 3.749 3.960 0.004 0.000 0.264 37 G C -0.075 174.817 174.900 -0.014 0.000 0.975 37 G CA 0.383 45.481 45.100 -0.003 0.000 0.642 37 G HN 0.634 nan 8.290 nan 0.000 0.536 38 L N 0.442 121.670 121.223 0.009 0.000 2.331 38 L HA 0.785 5.127 4.340 0.004 0.000 0.275 38 L C 1.094 177.992 176.870 0.048 0.000 1.022 38 L CA -0.752 54.091 54.840 0.005 0.000 0.812 38 L CB 1.692 43.792 42.059 0.068 0.000 1.257 38 L HN 0.262 nan 8.230 nan 0.000 0.435 39 A N 1.170 124.015 122.820 0.042 0.000 2.520 39 A HA -0.000 4.322 4.320 0.004 0.000 0.235 39 A C 1.201 178.847 177.584 0.104 0.000 1.065 39 A CA 0.065 52.138 52.037 0.060 0.000 0.764 39 A CB 0.171 19.198 19.000 0.046 0.000 1.002 39 A HN 0.972 nan 8.150 nan 0.000 0.502 40 E N 1.778 122.019 120.200 0.068 0.000 2.085 40 E HA -0.216 4.136 4.350 0.004 0.000 0.194 40 E C 2.042 178.664 176.600 0.037 0.000 0.994 40 E CA 1.484 57.924 56.400 0.066 0.000 0.801 40 E CB -0.162 29.570 29.700 0.054 0.000 0.743 40 E HN 0.828 nan 8.360 nan 0.000 0.453 41 A N 0.310 123.144 122.820 0.023 0.000 1.933 41 A HA -0.173 4.150 4.320 0.004 0.000 0.218 41 A C 1.940 179.525 177.584 0.002 0.000 1.175 41 A CA 1.201 53.226 52.037 -0.020 0.000 0.628 41 A CB -0.739 18.250 19.000 -0.018 0.000 0.814 41 A HN 0.490 nan 8.150 nan 0.000 0.444 42 F N 0.436 120.360 119.950 -0.043 0.000 2.098 42 F HA -0.105 4.426 4.527 0.005 0.000 0.294 42 F C 2.278 178.067 175.800 -0.019 0.000 1.107 42 F CA 1.887 59.871 58.000 -0.028 0.000 1.234 42 F CB -0.230 38.757 39.000 -0.021 0.000 1.002 42 F HN 0.022 nan 8.300 nan 0.000 0.472 43 V N -0.039 119.975 119.914 0.166 0.000 2.287 43 V HA -0.352 3.770 4.120 0.004 0.000 0.248 43 V C 2.306 178.379 176.094 -0.035 0.000 1.053 43 V CA 2.463 64.811 62.300 0.080 0.000 1.027 43 V CB -1.308 30.597 31.823 0.136 0.000 0.646 43 V HN 0.436 nan 8.190 nan 0.000 0.447 44 T N 0.404 114.920 114.554 -0.063 0.000 2.708 44 T HA -0.173 4.179 4.350 0.004 0.000 0.266 44 T C 2.086 176.655 174.700 -0.218 0.000 1.037 44 T CA 1.697 63.689 62.100 -0.180 0.000 1.146 44 T CB -0.497 68.134 68.868 -0.396 0.000 0.865 44 T HN 0.586 nan 8.240 nan 0.000 0.435 45 A N 1.467 124.140 122.820 -0.245 0.000 1.940 45 A HA 0.085 4.407 4.320 0.004 0.000 0.219 45 A C 2.640 180.073 177.584 -0.252 0.000 1.176 45 A CA 1.954 53.838 52.037 -0.254 0.000 0.631 45 A CB -1.123 17.712 19.000 -0.275 0.000 0.814 45 A HN 0.519 nan 8.150 nan 0.000 0.446 46 A N -0.095 122.535 122.820 -0.317 0.000 1.877 46 A HA -0.082 4.240 4.320 0.004 0.000 0.216 46 A C 2.154 179.674 177.584 -0.107 0.000 1.186 46 A CA 1.548 53.443 52.037 -0.238 0.000 0.620 46 A CB -0.683 18.174 19.000 -0.238 0.000 0.822 46 A HN 0.489 nan 8.150 nan 0.000 0.443 47 L N -0.743 120.447 121.223 -0.055 0.000 2.079 47 L HA -0.155 4.187 4.340 0.004 0.000 0.210 47 L C 1.986 178.858 176.870 0.003 0.000 1.081 47 L CA 0.961 55.810 54.840 0.016 0.000 0.752 47 L CB -0.475 41.652 42.059 0.113 0.000 0.896 47 L HN 0.357 nan 8.230 nan 0.000 0.433 48 L N -0.531 120.668 121.223 -0.040 0.000 2.591 48 L HA 0.165 4.507 4.340 0.004 0.000 0.228 48 L C 1.316 178.153 176.870 -0.053 0.000 1.133 48 L CA 0.517 55.331 54.840 -0.043 0.000 0.880 48 L CB -0.270 41.737 42.059 -0.086 0.000 1.033 48 L HN 0.500 nan 8.230 nan 0.000 0.450 49 G N -0.331 108.431 108.800 -0.063 0.000 2.144 49 G HA2 -0.213 3.750 3.960 0.004 0.000 0.218 49 G HA3 -0.213 3.750 3.960 0.004 0.000 0.218 49 G C 0.677 175.533 174.900 -0.073 0.000 0.988 49 G CA -0.119 44.948 45.100 -0.055 0.000 0.659 49 G HN 0.325 nan 8.290 nan 0.000 0.522 50 Q N -0.751 118.983 119.800 -0.110 0.000 2.217 50 Q HA 0.286 4.628 4.340 0.004 0.000 0.217 50 Q C 0.720 176.626 176.000 -0.157 0.000 0.844 50 Q CA 0.639 56.373 55.803 -0.115 0.000 0.957 50 Q CB 0.924 29.593 28.738 -0.115 0.000 1.127 50 Q HN 0.631 nan 8.270 nan 0.000 0.503 51 Q N -0.578 119.092 119.800 -0.217 0.000 2.511 51 Q HA 0.722 5.065 4.340 0.004 0.000 0.289 51 Q C -1.367 174.528 176.000 -0.174 0.000 1.021 51 Q CA -0.630 54.999 55.803 -0.290 0.000 0.785 51 Q CB 2.102 30.340 28.738 -0.833 0.000 1.472 51 Q HN 0.054 nan 8.270 nan 0.000 0.411 52 A N 1.342 124.133 122.820 -0.048 0.000 2.317 52 A HA 0.733 5.055 4.320 0.004 0.000 0.327 52 A C -0.615 177.043 177.584 0.124 0.000 1.178 52 A CA -0.530 51.526 52.037 0.032 0.000 0.817 52 A CB 0.507 19.547 19.000 0.066 0.000 1.189 52 A HN 0.557 nan 8.150 nan 0.000 0.489 53 L N 3.148 124.429 121.223 0.096 0.000 2.326 53 L HA 0.336 4.678 4.340 0.004 0.000 0.278 53 L C -2.009 174.933 176.870 0.120 0.000 1.092 53 L CA -1.836 53.097 54.840 0.156 0.000 0.810 53 L CB 1.144 43.265 42.059 0.103 0.000 1.153 53 L HN 0.474 nan 8.230 nan 0.000 0.439 54 P HA 0.005 nan 4.420 nan 0.000 0.270 54 P C 0.155 177.485 177.300 0.051 0.000 1.227 54 P CA -0.097 63.042 63.100 0.065 0.000 0.788 54 P CB 0.719 32.444 31.700 0.042 0.000 0.926 55 A N 1.491 124.332 122.820 0.035 0.000 1.902 55 A HA -0.211 4.111 4.320 0.004 0.000 0.217 55 A C 1.700 179.300 177.584 0.027 0.000 1.181 55 A CA 1.975 54.029 52.037 0.028 0.000 0.623 55 A CB -1.264 17.748 19.000 0.020 0.000 0.818 55 A HN 0.490 nan 8.150 nan 0.000 0.443 56 D N 0.005 120.419 120.400 0.024 0.000 2.117 56 D HA -0.020 4.622 4.640 0.004 0.000 0.198 56 D C 2.230 178.547 176.300 0.028 0.000 0.982 56 D CA 1.506 55.518 54.000 0.021 0.000 0.828 56 D CB -0.460 40.349 40.800 0.015 0.000 0.967 56 D HN 0.421 nan 8.370 nan 0.000 0.464 57 A N 1.002 123.846 122.820 0.039 0.000 1.933 57 A HA -0.023 4.300 4.320 0.004 0.000 0.218 57 A C 2.303 179.917 177.584 0.050 0.000 1.175 57 A CA 2.083 54.152 52.037 0.052 0.000 0.628 57 A CB -0.683 18.364 19.000 0.080 0.000 0.814 57 A HN 0.226 nan 8.150 nan 0.000 0.444 58 A N -0.228 122.621 122.820 0.048 0.000 1.902 58 A HA -0.172 4.150 4.320 0.004 0.000 0.217 58 A C 2.258 179.860 177.584 0.029 0.000 1.181 58 A CA 1.566 53.627 52.037 0.039 0.000 0.623 58 A CB -0.460 18.562 19.000 0.036 0.000 0.818 58 A HN 0.540 nan 8.150 nan 0.000 0.443 59 R N -1.418 119.097 120.500 0.025 0.000 2.092 59 R HA -0.064 4.278 4.340 0.004 0.000 0.231 59 R C 2.005 178.316 176.300 0.019 0.000 1.119 59 R CA 1.216 57.328 56.100 0.019 0.000 0.970 59 R CB -0.423 29.887 30.300 0.016 0.000 0.864 59 R HN 0.424 nan 8.270 nan 0.000 0.440 60 L N 0.516 121.752 121.223 0.023 0.000 2.027 60 L HA -0.140 4.203 4.340 0.004 0.000 0.206 60 L C 2.413 179.297 176.870 0.023 0.000 1.074 60 L CA 1.522 56.374 54.840 0.022 0.000 0.745 60 L CB -0.615 41.459 42.059 0.025 0.000 0.898 60 L HN 0.071 nan 8.230 nan 0.000 0.433 61 V N -2.896 117.036 119.914 0.030 0.000 2.427 61 V HA -0.029 4.093 4.120 0.004 0.000 0.248 61 V C 2.307 178.414 176.094 0.021 0.000 1.051 61 V CA 1.588 63.906 62.300 0.030 0.000 1.048 61 V CB -1.824 30.026 31.823 0.045 0.000 0.666 61 V HN 0.373 nan 8.190 nan 0.000 0.456 62 G N 0.181 108.993 108.800 0.020 0.000 2.440 62 G HA2 -0.183 3.779 3.960 0.004 0.000 0.218 62 G HA3 -0.183 3.779 3.960 0.004 0.000 0.218 62 G C 1.752 176.657 174.900 0.009 0.000 1.154 62 G CA 1.425 46.533 45.100 0.014 0.000 0.767 62 G HN 0.913 nan 8.290 nan 0.000 0.552 63 A N 0.806 123.632 122.820 0.009 0.000 1.877 63 A HA -0.012 4.311 4.320 0.004 0.000 0.216 63 A C 2.297 179.882 177.584 0.002 0.000 1.186 63 A CA 1.978 54.018 52.037 0.006 0.000 0.620 63 A CB -0.394 18.610 19.000 0.006 0.000 0.822 63 A HN 0.370 nan 8.150 nan 0.000 0.443 64 K N -0.795 119.607 120.400 0.003 0.000 2.152 64 K HA -0.020 4.302 4.320 0.004 0.000 0.206 64 K C 1.213 177.807 176.600 -0.010 0.000 1.048 64 K CA 1.254 57.539 56.287 -0.003 0.000 0.933 64 K CB -0.233 32.266 32.500 -0.002 0.000 0.721 64 K HN 0.467 nan 8.250 nan 0.000 0.447 65 L N -0.033 121.186 121.223 -0.006 0.000 2.693 65 L HA 0.076 4.418 4.340 0.004 0.000 0.235 65 L C -0.177 176.689 176.870 -0.007 0.000 1.127 65 L CA -0.203 54.631 54.840 -0.011 0.000 0.914 65 L CB 0.129 42.184 42.059 -0.007 0.000 1.193 65 L HN 0.162 nan 8.230 nan 0.000 0.502 66 D N 1.170 121.567 120.400 -0.004 0.000 2.699 66 D HA -0.200 4.442 4.640 0.004 0.000 0.239 66 D C -0.311 175.989 176.300 -0.000 0.000 1.136 66 D CA 0.562 54.560 54.000 -0.003 0.000 0.668 66 D CB -0.872 39.925 40.800 -0.005 0.000 1.060 66 D HN 0.161 nan 8.370 nan 0.000 0.429 67 L N 0.659 121.883 121.223 0.002 0.000 2.375 67 L HA 0.357 4.700 4.340 0.004 0.000 0.271 67 L C 1.268 178.141 176.870 0.004 0.000 1.107 67 L CA -0.859 53.983 54.840 0.004 0.000 0.806 67 L CB 0.700 42.763 42.059 0.007 0.000 1.146 67 L HN 0.187 nan 8.230 nan 0.000 0.447 68 D N 0.541 120.943 120.400 0.004 0.000 2.398 68 D HA -0.002 4.640 4.640 0.004 0.000 0.247 68 D C 0.687 176.990 176.300 0.005 0.000 1.227 68 D CA -0.415 53.587 54.000 0.004 0.000 0.980 68 D CB 0.658 41.460 40.800 0.003 0.000 1.106 68 D HN 0.344 nan 8.370 nan 0.000 0.493 69 E N -0.168 120.034 120.200 0.005 0.000 2.077 69 E HA -0.150 4.202 4.350 0.004 0.000 0.193 69 E C 1.386 177.989 176.600 0.006 0.000 0.989 69 E CA 1.096 57.500 56.400 0.006 0.000 0.800 69 E CB -0.275 29.428 29.700 0.005 0.000 0.746 69 E HN 0.507 nan 8.360 nan 0.000 0.452 70 D N 0.254 120.657 120.400 0.005 0.000 2.144 70 D HA -0.074 4.569 4.640 0.004 0.000 0.199 70 D C 2.024 178.328 176.300 0.006 0.000 0.984 70 D CA 0.939 54.942 54.000 0.005 0.000 0.834 70 D CB -0.213 40.589 40.800 0.004 0.000 0.955 70 D HN -0.004 nan 8.370 nan 0.000 0.465 71 S N 0.132 115.836 115.700 0.006 0.000 2.368 71 S HA -0.065 4.407 4.470 0.004 0.000 0.224 71 S C 2.185 176.791 174.600 0.009 0.000 1.029 71 S CA 0.450 58.654 58.200 0.007 0.000 0.988 71 S CB -0.117 63.088 63.200 0.007 0.000 0.838 71 S HN 0.258 nan 8.310 nan 0.000 0.462 72 I N 1.059 121.635 120.570 0.010 0.000 2.226 72 I HA -0.183 3.990 4.170 0.004 0.000 0.245 72 I C 2.297 178.422 176.117 0.014 0.000 1.100 72 I CA 0.765 62.072 61.300 0.013 0.000 1.374 72 I CB -0.298 37.710 38.000 0.013 0.000 1.057 72 I HN 0.224 nan 8.210 nan 0.000 0.413 73 L N 0.643 121.872 121.223 0.011 0.000 2.012 73 L HA -0.205 4.137 4.340 0.004 0.000 0.210 73 L C 2.310 179.186 176.870 0.010 0.000 1.073 73 L CA 1.858 56.705 54.840 0.011 0.000 0.748 73 L CB -0.490 41.574 42.059 0.008 0.000 0.891 73 L HN 0.137 nan 8.230 nan 0.000 0.431 74 L N -1.260 119.967 121.223 0.008 0.000 2.083 74 L HA -0.251 4.091 4.340 0.004 0.000 0.209 74 L C 2.487 179.360 176.870 0.006 0.000 1.083 74 L CA 1.186 56.029 54.840 0.006 0.000 0.752 74 L CB -0.474 41.587 42.059 0.004 0.000 0.899 74 L HN 0.318 nan 8.230 nan 0.000 0.433 75 L N -0.739 120.490 121.223 0.009 0.000 2.261 75 L HA -0.257 4.085 4.340 0.004 0.000 0.216 75 L C 2.317 179.196 176.870 0.016 0.000 1.114 75 L CA 1.186 56.031 54.840 0.009 0.000 0.777 75 L CB -0.327 41.742 42.059 0.016 0.000 0.910 75 L HN 0.398 nan 8.230 nan 0.000 0.440 76 Q N -1.158 118.654 119.800 0.020 0.000 2.408 76 Q HA 0.120 4.462 4.340 0.004 0.000 0.205 76 Q C 0.493 176.508 176.000 0.024 0.000 0.919 76 Q CA -0.002 55.818 55.803 0.029 0.000 0.932 76 Q CB 0.277 29.031 28.738 0.026 0.000 1.058 76 Q HN 0.465 nan 8.270 nan 0.000 0.517 77 M N 1.085 120.693 119.600 0.015 0.000 2.243 77 M HA 0.102 4.584 4.480 0.004 0.000 0.341 77 M C -0.086 176.220 176.300 0.011 0.000 1.130 77 M CA -0.280 55.027 55.300 0.011 0.000 1.162 77 M CB 0.613 33.216 32.600 0.005 0.000 1.497 77 M HN -0.031 nan 8.290 nan 0.000 0.456 78 I N 4.824 125.401 120.570 0.012 0.000 2.517 78 I HA 0.173 4.345 4.170 0.004 0.000 0.285 78 I C -1.780 174.337 176.117 0.000 0.000 1.106 78 I CA -2.580 58.727 61.300 0.012 0.000 1.402 78 I CB -0.454 37.554 38.000 0.015 0.000 1.399 78 I HN 0.355 nan 8.210 nan 0.000 0.535 79 P HA 0.138 nan 4.420 nan 0.000 0.278 79 P C -0.578 176.714 177.300 -0.014 0.000 1.266 79 P CA -0.746 62.344 63.100 -0.016 0.000 0.807 79 P CB 1.458 33.139 31.700 -0.031 0.000 1.094 80 L N 2.616 123.830 121.223 -0.015 0.000 2.334 80 L HA 0.253 4.595 4.340 0.004 0.000 0.286 80 L C 0.460 177.317 176.870 -0.020 0.000 1.108 80 L CA -0.227 54.604 54.840 -0.015 0.000 0.875 80 L CB -0.883 41.169 42.059 -0.012 0.000 1.246 80 L HN 0.403 nan 8.230 nan 0.000 0.439 81 R N 3.125 123.611 120.500 -0.023 0.000 2.615 81 R HA 0.626 4.968 4.340 0.004 0.000 0.270 81 R C 0.053 176.336 176.300 -0.028 0.000 1.081 81 R CA 0.071 56.153 56.100 -0.030 0.000 1.154 81 R CB 0.946 31.226 30.300 -0.034 0.000 1.063 81 R HN 0.853 nan 8.270 nan 0.000 0.519 82 G N 0.277 109.058 108.800 -0.032 0.000 2.308 82 G HA2 -0.086 3.877 3.960 0.004 0.000 0.182 82 G HA3 -0.086 3.877 3.960 0.004 0.000 0.182 82 G C 0.149 175.032 174.900 -0.028 0.000 1.488 82 G CA -0.458 44.625 45.100 -0.028 0.000 1.144 82 G HN 0.839 nan 8.290 nan 0.000 0.608 83 C N 1.259 120.540 119.300 -0.031 0.000 2.563 83 C HA 0.534 4.997 4.460 0.004 0.000 0.268 83 C C 1.319 176.297 174.990 -0.019 0.000 1.365 83 C CA -0.365 58.635 59.018 -0.029 0.000 1.754 83 C CB -1.214 26.502 27.740 -0.041 0.000 1.932 83 C HN 0.581 nan 8.230 nan 0.000 0.536 84 I N 2.801 123.361 120.570 -0.017 0.000 2.416 84 I HA 0.164 4.336 4.170 0.004 0.000 0.288 84 I C 1.334 177.442 176.117 -0.015 0.000 1.051 84 I CA 0.302 61.594 61.300 -0.013 0.000 1.375 84 I CB 0.719 38.708 38.000 -0.019 0.000 1.407 84 I HN 0.188 nan 8.210 nan 0.000 0.516 85 D N 3.902 124.295 120.400 -0.011 0.000 2.092 85 D HA -0.226 4.417 4.640 0.004 0.000 0.193 85 D C 0.575 176.867 176.300 -0.014 0.000 0.994 85 D CA 1.632 55.626 54.000 -0.010 0.000 0.828 85 D CB 0.263 41.060 40.800 -0.006 0.000 0.963 85 D HN 0.601 nan 8.370 nan 0.000 0.450 86 D N -1.467 118.921 120.400 -0.020 0.000 2.714 86 D HA 0.255 4.897 4.640 0.004 0.000 0.264 86 D C 0.015 176.292 176.300 -0.038 0.000 1.231 86 D CA -0.325 53.661 54.000 -0.023 0.000 0.802 86 D CB -0.090 40.699 40.800 -0.019 0.000 1.319 86 D HN 0.166 nan 8.370 nan 0.000 0.528 87 R N -0.048 120.427 120.500 -0.041 0.000 1.680 87 R HA -0.198 4.144 4.340 0.004 0.000 0.092 87 R C 0.009 176.227 176.300 -0.136 0.000 0.930 87 R CA 1.366 57.431 56.100 -0.058 0.000 1.943 87 R CB -1.302 28.974 30.300 -0.039 0.000 0.490 87 R HN 0.318 nan 8.270 nan 0.000 0.707 88 I N 2.657 123.127 120.570 -0.166 0.000 2.378 88 I HA 0.331 4.504 4.170 0.004 0.000 0.291 88 I C -2.115 173.930 176.117 -0.120 0.000 0.992 88 I CA -2.960 58.153 61.300 -0.311 0.000 1.154 88 I CB 0.873 38.734 38.000 -0.232 0.000 1.315 88 I HN -0.054 nan 8.210 nan 0.000 0.448 89 P HA 0.117 nan 4.420 nan 0.000 0.268 89 P C 0.970 178.342 177.300 0.120 0.000 1.205 89 P CA 0.066 63.210 63.100 0.072 0.000 0.771 89 P CB 0.554 32.344 31.700 0.151 0.000 0.858 90 T N -2.111 112.478 114.554 0.058 0.000 3.051 90 T HA 0.016 4.368 4.350 0.004 0.000 0.255 90 T C 0.486 175.207 174.700 0.035 0.000 1.085 90 T CA 0.181 62.292 62.100 0.018 0.000 1.109 90 T CB -0.456 68.409 68.868 -0.006 0.000 0.921 90 T HN 0.310 nan 8.240 nan 0.000 0.488 91 D N 2.572 123.021 120.400 0.082 0.000 2.312 91 D HA 0.281 4.923 4.640 0.004 0.000 0.252 91 D C -1.615 174.771 176.300 0.143 0.000 1.150 91 D CA -2.312 51.740 54.000 0.087 0.000 0.870 91 D CB 1.602 42.455 40.800 0.089 0.000 1.153 91 D HN -0.065 nan 8.370 nan 0.000 0.457 92 P HA -0.165 nan 4.420 nan 0.000 0.216 92 P C 1.087 178.496 177.300 0.182 0.000 1.153 92 P CA 1.382 64.564 63.100 0.137 0.000 0.858 92 P CB 0.139 31.878 31.700 0.066 0.000 0.789 93 T N -0.959 113.685 114.554 0.149 0.000 2.684 93 T HA -0.151 4.201 4.350 0.004 0.000 0.267 93 T C 1.811 176.672 174.700 0.269 0.000 1.036 93 T CA 1.566 63.768 62.100 0.169 0.000 1.148 93 T CB -0.780 68.181 68.868 0.155 0.000 0.863 93 T HN 0.110 nan 8.240 nan 0.000 0.436 94 M N -0.105 119.653 119.600 0.264 0.000 2.156 94 M HA 0.079 4.561 4.480 0.004 0.000 0.264 94 M C 2.083 178.568 176.300 0.309 0.000 1.067 94 M CA 1.307 56.793 55.300 0.310 0.000 1.131 94 M CB -0.496 32.213 32.600 0.183 0.000 1.368 94 M HN 0.155 nan 8.290 nan 0.000 0.416 95 F N 1.648 121.685 119.950 0.145 0.000 2.120 95 F HA -0.271 4.254 4.527 -0.004 0.000 0.300 95 F C 2.415 178.299 175.800 0.139 0.000 1.095 95 F CA 1.703 59.785 58.000 0.136 0.000 1.249 95 F CB -0.180 38.865 39.000 0.075 0.000 0.995 95 F HN -0.011 nan 8.300 nan 0.000 0.480 96 R N -0.030 120.506 120.500 0.060 0.000 2.139 96 R HA -0.211 4.131 4.340 0.004 0.000 0.243 96 R C 2.175 178.276 176.300 -0.331 0.000 1.145 96 R CA 1.688 57.685 56.100 -0.172 0.000 0.976 96 R CB -1.705 28.428 30.300 -0.278 0.000 0.866 96 R HN 0.384 nan 8.270 nan 0.000 0.449 97 F N -0.845 119.078 119.950 -0.044 0.000 2.206 97 F HA -0.167 4.360 4.527 0.001 0.000 0.298 97 F C 2.380 178.121 175.800 -0.100 0.000 1.090 97 F CA 1.004 58.978 58.000 -0.044 0.000 1.323 97 F CB -0.687 38.309 39.000 -0.006 0.000 1.028 97 F HN 0.006 nan 8.300 nan 0.000 0.492 98 Y N 1.164 121.374 120.300 -0.150 0.000 2.181 98 Y HA -0.252 4.302 4.550 0.008 0.000 0.288 98 Y C 2.469 178.153 175.900 -0.360 0.000 1.146 98 Y CA 2.005 59.934 58.100 -0.284 0.000 1.164 98 Y CB -0.545 37.661 38.460 -0.424 0.000 0.982 98 Y HN 0.163 nan 8.280 nan 0.000 0.515 99 E N -0.134 119.742 120.200 -0.540 0.000 2.153 99 E HA -0.247 4.106 4.350 0.004 0.000 0.194 99 E C 2.059 178.526 176.600 -0.220 0.000 0.988 99 E CA 1.533 57.706 56.400 -0.378 0.000 0.811 99 E CB -0.220 29.368 29.700 -0.188 0.000 0.746 99 E HN 0.591 nan 8.360 nan 0.000 0.466 100 M N 0.222 119.735 119.600 -0.145 0.000 2.202 100 M HA -0.184 4.299 4.480 0.004 0.000 0.262 100 M C 2.139 178.438 176.300 -0.001 0.000 1.063 100 M CA 1.241 56.543 55.300 0.003 0.000 1.097 100 M CB -0.097 32.519 32.600 0.026 0.000 1.382 100 M HN 0.210 nan 8.290 nan 0.000 0.413 101 L N -0.864 120.268 121.223 -0.151 0.000 2.131 101 L HA -0.149 4.193 4.340 0.004 0.000 0.206 101 L C 2.634 179.352 176.870 -0.253 0.000 1.087 101 L CA 0.730 55.458 54.840 -0.188 0.000 0.767 101 L CB -0.780 41.125 42.059 -0.258 0.000 0.917 101 L HN 0.318 nan 8.230 nan 0.000 0.441 102 Q N -0.144 119.422 119.800 -0.391 0.000 2.170 102 Q HA -0.134 4.208 4.340 0.004 0.000 0.203 102 Q C 2.271 178.160 176.000 -0.185 0.000 0.976 102 Q CA 1.309 56.940 55.803 -0.287 0.000 0.858 102 Q CB -0.050 28.528 28.738 -0.265 0.000 0.907 102 Q HN 0.410 nan 8.270 nan 0.000 0.433 103 V N -1.421 118.379 119.914 -0.190 0.000 2.492 103 V HA -0.126 3.997 4.120 0.004 0.000 0.241 103 V C 1.179 177.036 176.094 -0.395 0.000 1.041 103 V CA 1.186 63.304 62.300 -0.303 0.000 1.057 103 V CB -0.313 31.292 31.823 -0.363 0.000 0.711 103 V HN 0.241 nan 8.190 nan 0.000 0.468 104 Y N 0.544 120.798 120.300 -0.076 0.000 2.467 104 Y HA 0.355 4.908 4.550 0.004 0.000 0.250 104 Y C 2.207 178.072 175.900 -0.058 0.000 1.155 104 Y CA 0.325 58.392 58.100 -0.055 0.000 1.249 104 Y CB 0.066 38.500 38.460 -0.044 0.000 1.146 104 Y HN 0.224 nan 8.280 nan 0.000 0.524 105 G N 0.441 109.256 108.800 0.026 0.000 2.446 105 G HA2 -0.335 3.627 3.960 0.004 0.000 0.217 105 G HA3 -0.335 3.627 3.960 0.004 0.000 0.217 105 G C 1.796 176.698 174.900 0.004 0.000 1.168 105 G CA 1.910 47.007 45.100 -0.005 0.000 0.771 105 G HN 0.420 nan 8.290 nan 0.000 0.551 106 T N -1.637 112.916 114.554 -0.002 0.000 2.867 106 T HA -0.078 4.275 4.350 0.004 0.000 0.268 106 T C 2.304 177.021 174.700 0.028 0.000 1.057 106 T CA 1.943 64.049 62.100 0.009 0.000 1.136 106 T CB -0.639 68.230 68.868 0.001 0.000 0.874 106 T HN 0.177 nan 8.240 nan 0.000 0.466 107 T N 2.394 116.980 114.554 0.054 0.000 2.777 107 T HA 0.131 4.484 4.350 0.004 0.000 0.266 107 T C 1.895 176.633 174.700 0.063 0.000 1.040 107 T CA 1.027 63.180 62.100 0.088 0.000 1.141 107 T CB -0.497 68.489 68.868 0.198 0.000 0.868 107 T HN 0.292 nan 8.240 nan 0.000 0.444 108 L N 0.825 122.082 121.223 0.056 0.000 2.017 108 L HA -0.128 4.215 4.340 0.004 0.000 0.208 108 L C 2.700 179.539 176.870 -0.051 0.000 1.073 108 L CA 1.488 56.334 54.840 0.009 0.000 0.745 108 L CB -0.505 41.557 42.059 0.004 0.000 0.894 108 L HN 0.217 nan 8.230 nan 0.000 0.432 109 K N 0.412 120.773 120.400 -0.065 0.000 2.009 109 K HA -0.229 4.093 4.320 0.004 0.000 0.210 109 K C 2.155 178.642 176.600 -0.189 0.000 1.049 109 K CA 1.585 57.772 56.287 -0.167 0.000 0.929 109 K CB -0.167 32.305 32.500 -0.046 0.000 0.714 109 K HN 0.257 nan 8.250 nan 0.000 0.440 110 A N 1.370 124.180 122.820 -0.017 0.000 1.883 110 A HA -0.138 4.184 4.320 0.004 0.000 0.217 110 A C 2.177 179.784 177.584 0.039 0.000 1.186 110 A CA 1.543 53.611 52.037 0.052 0.000 0.624 110 A CB -0.641 18.394 19.000 0.057 0.000 0.822 110 A HN 0.360 nan 8.150 nan 0.000 0.444 111 L N -0.761 120.474 121.223 0.020 0.000 2.179 111 L HA -0.091 4.252 4.340 0.004 0.000 0.208 111 L C 2.482 179.388 176.870 0.061 0.000 1.096 111 L CA 0.577 55.438 54.840 0.035 0.000 0.779 111 L CB -0.485 41.595 42.059 0.035 0.000 0.922 111 L HN 0.230 nan 8.230 nan 0.000 0.443 112 V N -0.480 119.448 119.914 0.022 0.000 2.295 112 V HA -0.306 3.816 4.120 0.004 0.000 0.246 112 V C 2.567 178.729 176.094 0.112 0.000 1.049 112 V CA 1.705 64.058 62.300 0.089 0.000 1.024 112 V CB -0.729 31.019 31.823 -0.125 0.000 0.648 112 V HN 0.454 nan 8.190 nan 0.000 0.447 113 H N -0.264 118.875 119.070 0.116 0.000 2.389 113 H HA -0.136 4.422 4.556 0.003 0.000 0.299 113 H C 2.322 177.682 175.328 0.053 0.000 1.081 113 H CA 1.828 57.931 56.048 0.092 0.000 1.345 113 H CB -0.124 29.682 29.762 0.074 0.000 1.393 113 H HN 0.600 nan 8.280 nan 0.000 0.520 114 E N 1.226 121.510 120.200 0.141 0.000 2.047 114 E HA -0.125 4.227 4.350 0.004 0.000 0.191 114 E C 1.863 178.445 176.600 -0.029 0.000 0.987 114 E CA 0.919 57.350 56.400 0.052 0.000 0.799 114 E CB 0.215 29.934 29.700 0.031 0.000 0.752 114 E HN 0.334 nan 8.360 nan 0.000 0.449 115 K N -0.970 119.385 120.400 -0.075 0.000 2.103 115 K HA -0.069 4.254 4.320 0.004 0.000 0.204 115 K C 1.597 177.875 176.600 -0.536 0.000 1.052 115 K CA 1.337 57.425 56.287 -0.331 0.000 0.945 115 K CB 0.055 32.275 32.500 -0.467 0.000 0.722 115 K HN 0.171 nan 8.250 nan 0.000 0.443 116 F N -0.971 118.807 119.950 -0.286 0.000 2.549 116 F HA 0.275 4.805 4.527 0.005 0.000 0.275 116 F C 1.124 176.651 175.800 -0.455 0.000 0.990 116 F CA 0.310 57.932 58.000 -0.631 0.000 1.274 116 F CB 0.893 39.101 39.000 -1.320 0.000 1.064 116 F HN 0.118 nan 8.300 nan 0.000 0.715 117 G N -0.015 108.815 108.800 0.050 0.000 2.334 117 G HA2 -0.024 3.939 3.960 0.004 0.000 0.315 117 G HA3 -0.024 3.939 3.960 0.004 0.000 0.315 117 G C -1.822 173.316 174.900 0.396 0.000 1.284 117 G CA -0.952 44.274 45.100 0.211 0.000 0.985 117 G HN -0.017 nan 8.290 nan 0.000 0.504 118 D N 0.451 121.012 120.400 0.269 0.000 2.423 118 D HA 0.568 5.210 4.640 0.004 0.000 0.238 118 D C 1.010 177.527 176.300 0.362 0.000 1.142 118 D CA 2.441 56.549 54.000 0.180 0.000 0.884 118 D CB 0.848 41.659 40.800 0.018 0.000 1.199 118 D HN 1.910 nan 8.370 nan 0.000 0.438 119 G N 1.126 110.132 108.800 0.343 0.000 2.250 119 G HA2 0.141 4.103 3.960 0.004 0.000 0.252 119 G HA3 0.141 4.103 3.960 0.004 0.000 0.252 119 G C -0.876 174.169 174.900 0.242 0.000 1.325 119 G CA -0.189 45.040 45.100 0.215 0.000 1.091 119 G HN 0.896 nan 8.290 nan 0.000 0.476 120 I N -2.482 118.151 120.570 0.104 0.000 3.074 120 I HA 0.801 4.973 4.170 0.004 0.000 0.310 120 I C -0.689 175.435 176.117 0.011 0.000 1.153 120 I CA -1.614 59.714 61.300 0.046 0.000 0.993 120 I CB 2.110 40.102 38.000 -0.013 0.000 1.237 120 I HN 0.449 nan 8.210 nan 0.000 0.443 121 I N 2.465 122.998 120.570 -0.061 0.000 2.325 121 I HA 0.235 4.408 4.170 0.004 0.000 0.291 121 I C 0.733 176.809 176.117 -0.068 0.000 1.019 121 I CA 0.102 61.346 61.300 -0.094 0.000 1.302 121 I CB 0.978 38.898 38.000 -0.133 0.000 1.401 121 I HN 0.722 nan 8.210 nan 0.000 0.485 122 S N 4.486 120.162 115.700 -0.039 0.000 2.560 122 S HA 0.271 4.743 4.470 0.004 0.000 0.284 122 S C 1.086 175.633 174.600 -0.088 0.000 1.327 122 S CA -0.049 58.127 58.200 -0.040 0.000 1.055 122 S CB 0.734 63.939 63.200 0.008 0.000 0.868 122 S HN 0.739 nan 8.310 nan 0.000 0.506 123 A N 5.061 127.764 122.820 -0.195 0.000 2.275 123 A HA 0.264 4.587 4.320 0.004 0.000 0.212 123 A C 1.259 178.760 177.584 -0.139 0.000 1.201 123 A CA 0.009 51.795 52.037 -0.418 0.000 0.843 123 A CB -0.193 18.571 19.000 -0.394 0.000 0.873 123 A HN 0.768 nan 8.150 nan 0.000 0.492 124 I N -1.116 119.465 120.570 0.018 0.000 3.366 124 I HA 0.078 4.250 4.170 0.004 0.000 0.267 124 I C 0.408 176.607 176.117 0.135 0.000 1.149 124 I CA 0.468 61.813 61.300 0.075 0.000 1.436 124 I CB -0.959 37.055 38.000 0.024 0.000 1.379 124 I HN 0.270 nan 8.210 nan 0.000 0.460 125 N N 2.237 121.004 118.700 0.111 0.000 2.605 125 N HA 0.104 4.847 4.740 0.004 0.000 0.258 125 N C -1.454 174.168 175.510 0.187 0.000 1.156 125 N CA 0.116 53.229 53.050 0.105 0.000 1.008 125 N CB -0.387 38.132 38.487 0.054 0.000 1.354 125 N HN 0.055 nan 8.380 nan 0.000 0.509 126 F N 2.340 122.288 119.950 -0.003 0.000 2.672 126 F HA 0.416 4.947 4.527 0.007 0.000 0.311 126 F C -1.668 174.136 175.800 0.008 0.000 1.113 126 F CA -0.843 57.156 58.000 -0.003 0.000 0.996 126 F CB 1.094 40.089 39.000 -0.008 0.000 1.286 126 F HN 0.282 nan 8.300 nan 0.000 0.441 127 K N 5.645 125.462 120.400 -0.971 0.000 2.512 127 K HA 0.792 5.114 4.320 0.004 0.000 0.263 127 K C -2.459 173.500 176.600 -1.068 0.000 0.966 127 K CA -1.056 54.768 56.287 -0.771 0.000 0.851 127 K CB 2.957 35.266 32.500 -0.318 0.000 1.395 127 K HN 0.867 nan 8.250 nan 0.000 0.440 128 L N 1.436 122.323 121.223 -0.559 0.000 2.401 128 L HA 0.584 4.927 4.340 0.004 0.000 0.266 128 L C -1.870 174.906 176.870 -0.155 0.000 0.991 128 L CA -0.203 54.446 54.840 -0.318 0.000 0.818 128 L CB 1.945 43.944 42.059 -0.100 0.000 1.321 128 L HN 1.004 nan 8.230 nan 0.000 0.413 129 D N 2.986 123.321 120.400 -0.107 0.000 2.602 129 D HA 0.419 5.061 4.640 0.004 0.000 0.236 129 D C -1.682 174.595 176.300 -0.037 0.000 1.209 129 D CA -0.453 53.510 54.000 -0.063 0.000 0.831 129 D CB 2.524 43.291 40.800 -0.055 0.000 1.478 129 D HN 0.353 nan 8.370 nan 0.000 0.438 130 V N 0.932 120.833 119.914 -0.022 0.000 2.444 130 V HA 0.415 4.538 4.120 0.004 0.000 0.294 130 V C -0.146 175.955 176.094 0.011 0.000 1.022 130 V CA -0.664 61.637 62.300 0.001 0.000 0.850 130 V CB 1.559 33.383 31.823 0.001 0.000 0.992 130 V HN 0.430 nan 8.190 nan 0.000 0.426 131 K N 3.417 123.828 120.400 0.019 0.000 2.316 131 K HA 0.532 4.854 4.320 0.004 0.000 0.251 131 K C -0.731 175.885 176.600 0.027 0.000 0.934 131 K CA -0.902 55.396 56.287 0.019 0.000 0.802 131 K CB 2.886 35.392 32.500 0.011 0.000 1.171 131 K HN 0.536 nan 8.250 nan 0.000 0.426 132 K N 2.683 123.099 120.400 0.026 0.000 2.211 132 K HA 0.316 4.638 4.320 0.004 0.000 0.275 132 K C -0.695 175.918 176.600 0.021 0.000 1.024 132 K CA -0.550 55.753 56.287 0.028 0.000 0.887 132 K CB 1.081 33.599 32.500 0.030 0.000 1.084 132 K HN 0.490 nan 8.250 nan 0.000 0.463 133 V N 0.615 120.541 119.914 0.020 0.000 2.823 133 V HA 0.740 4.862 4.120 0.004 0.000 0.312 133 V C -0.388 175.715 176.094 0.015 0.000 1.072 133 V CA -1.055 61.254 62.300 0.015 0.000 0.937 133 V CB 1.393 33.223 31.823 0.013 0.000 1.013 133 V HN 0.869 nan 8.190 nan 0.000 0.430 134 A N 2.503 125.331 122.820 0.012 0.000 2.477 134 A HA 0.381 4.703 4.320 0.004 0.000 0.246 134 A C 0.180 177.770 177.584 0.010 0.000 1.078 134 A CA 0.054 52.098 52.037 0.011 0.000 0.770 134 A CB 0.063 19.069 19.000 0.010 0.000 1.011 134 A HN 1.023 nan 8.150 nan 0.000 0.494 135 D N 3.268 123.674 120.400 0.010 0.000 2.325 135 D HA 0.245 4.888 4.640 0.004 0.000 0.251 135 D C -1.526 174.778 176.300 0.007 0.000 1.196 135 D CA -1.738 52.267 54.000 0.009 0.000 0.866 135 D CB 1.209 42.014 40.800 0.009 0.000 1.101 135 D HN 0.161 nan 8.370 nan 0.000 0.476 136 P HA -0.146 nan 4.420 nan 0.000 0.218 136 P C 0.544 177.847 177.300 0.005 0.000 1.146 136 P CA 1.081 64.185 63.100 0.005 0.000 0.820 136 P CB 0.265 31.968 31.700 0.004 0.000 0.778 137 E N -0.932 119.271 120.200 0.006 0.000 2.502 137 E HA 0.268 4.621 4.350 0.004 0.000 0.194 137 E C 0.803 177.407 176.600 0.006 0.000 1.062 137 E CA 0.394 56.798 56.400 0.006 0.000 0.867 137 E CB -0.109 29.594 29.700 0.006 0.000 0.888 137 E HN 0.186 nan 8.360 nan 0.000 0.510 138 G N 0.125 108.929 108.800 0.007 0.000 2.885 138 G HA2 0.252 4.214 3.960 0.004 0.000 0.685 138 G HA3 0.252 4.214 3.960 0.004 0.000 0.685 138 G C 0.108 175.013 174.900 0.009 0.000 1.216 138 G CA -0.484 44.621 45.100 0.008 0.000 0.790 138 G HN 0.521 nan 8.290 nan 0.000 0.631 139 G N 0.788 109.594 108.800 0.010 0.000 2.587 139 G HA2 0.394 4.357 3.960 0.004 0.000 0.212 139 G HA3 0.394 4.357 3.960 0.004 0.000 0.212 139 G C -0.546 174.362 174.900 0.013 0.000 1.327 139 G CA 0.344 45.451 45.100 0.012 0.000 0.898 139 G HN 1.460 nan 8.290 nan 0.000 0.551 140 E N 0.203 120.413 120.200 0.016 0.000 2.343 140 E HA 0.660 5.012 4.350 0.004 0.000 0.270 140 E C 0.012 176.624 176.600 0.019 0.000 0.895 140 E CA -0.725 55.686 56.400 0.018 0.000 0.767 140 E CB 2.127 31.840 29.700 0.022 0.000 1.248 140 E HN 0.648 nan 8.360 nan 0.000 0.440 141 R N 0.161 120.673 120.500 0.021 0.000 2.807 141 R HA 0.777 5.119 4.340 0.004 0.000 0.276 141 R C -0.804 175.515 176.300 0.031 0.000 0.979 141 R CA -1.040 55.073 56.100 0.022 0.000 0.928 141 R CB 2.070 32.380 30.300 0.016 0.000 1.191 141 R HN 0.478 nan 8.270 nan 0.000 0.471 142 A N 1.653 124.498 122.820 0.042 0.000 2.304 142 A HA 0.523 4.845 4.320 0.004 0.000 0.323 142 A C -0.528 177.090 177.584 0.056 0.000 1.195 142 A CA -0.628 51.444 52.037 0.059 0.000 0.826 142 A CB 1.159 20.216 19.000 0.096 0.000 1.184 142 A HN 0.382 nan 8.150 nan 0.000 0.496 143 V N 4.225 124.166 119.914 0.045 0.000 2.328 143 V HA 0.308 4.430 4.120 0.004 0.000 0.278 143 V C -0.594 175.527 176.094 0.046 0.000 1.021 143 V CA -0.030 62.292 62.300 0.038 0.000 0.838 143 V CB 0.705 32.540 31.823 0.020 0.000 0.999 143 V HN 0.704 nan 8.190 nan 0.000 0.447 144 I N 4.217 124.827 120.570 0.068 0.000 2.330 144 I HA 0.363 4.535 4.170 0.004 0.000 0.289 144 I C 0.477 176.617 176.117 0.039 0.000 1.001 144 I CA 0.317 61.654 61.300 0.062 0.000 1.193 144 I CB 1.852 39.925 38.000 0.122 0.000 1.345 144 I HN 0.485 nan 8.210 nan 0.000 0.461 145 T N 7.538 122.094 114.554 0.003 0.000 2.749 145 T HA 0.561 4.913 4.350 0.004 0.000 0.287 145 T C -0.112 174.566 174.700 -0.035 0.000 0.970 145 T CA -0.442 61.650 62.100 -0.013 0.000 0.980 145 T CB 0.362 69.210 68.868 -0.033 0.000 0.924 145 T HN 0.243 nan 8.240 nan 0.000 0.456 146 L N 3.757 124.993 121.223 0.022 0.000 2.272 146 L HA 0.537 4.880 4.340 0.004 0.000 0.289 146 L C -0.065 176.824 176.870 0.032 0.000 1.032 146 L CA -0.789 54.103 54.840 0.086 0.000 0.810 146 L CB 0.918 43.148 42.059 0.285 0.000 1.205 146 L HN 0.512 nan 8.230 nan 0.000 0.422 147 D N 3.057 123.349 120.400 -0.179 0.000 2.440 147 D HA 0.541 5.184 4.640 0.004 0.000 0.252 147 D C -0.401 175.878 176.300 -0.035 0.000 1.180 147 D CA -0.149 53.789 54.000 -0.103 0.000 0.894 147 D CB 1.746 42.448 40.800 -0.164 0.000 1.111 147 D HN 0.598 nan 8.370 nan 0.000 0.544 148 G N 2.065 110.954 108.800 0.149 0.000 2.524 148 G HA2 0.447 4.409 3.960 0.004 0.000 0.310 148 G HA3 0.447 4.409 3.960 0.004 0.000 0.310 148 G C -0.671 174.282 174.900 0.088 0.000 1.279 148 G CA -0.866 44.371 45.100 0.228 0.000 0.974 148 G HN 0.309 nan 8.290 nan 0.000 0.484 149 K N 0.379 120.827 120.400 0.079 0.000 2.401 149 K HA 0.215 4.537 4.320 0.004 0.000 0.278 149 K C -0.630 175.979 176.600 0.015 0.000 1.018 149 K CA -0.438 55.878 56.287 0.050 0.000 0.981 149 K CB 0.249 32.772 32.500 0.039 0.000 0.933 149 K HN 0.447 nan 8.250 nan 0.000 0.477 150 Y N 4.973 125.192 120.300 -0.136 0.000 2.359 150 Y HA 0.359 4.910 4.550 0.003 0.000 0.334 150 Y C -1.274 174.591 175.900 -0.058 0.000 1.058 150 Y CA -0.512 57.466 58.100 -0.204 0.000 1.244 150 Y CB 0.371 38.682 38.460 -0.247 0.000 1.187 150 Y HN 0.470 nan 8.280 nan 0.000 0.510 151 L N 9.923 130.804 121.223 -0.570 0.000 2.325 151 L HA 0.517 4.859 4.340 0.004 0.000 0.281 151 L C -2.273 174.085 176.870 -0.853 0.000 1.004 151 L CA -1.860 52.629 54.840 -0.586 0.000 0.823 151 L CB 1.797 43.703 42.059 -0.255 0.000 1.236 151 L HN 0.579 nan 8.230 nan 0.000 0.415 152 P HA 0.165 nan 4.420 nan 0.000 0.278 152 P C -0.735 176.485 177.300 -0.133 0.000 1.238 152 P CA -0.411 62.422 63.100 -0.445 0.000 0.794 152 P CB 1.032 32.617 31.700 -0.191 0.000 0.955 153 T N 3.756 118.309 114.554 -0.002 0.000 2.728 153 T HA 0.287 4.640 4.350 0.004 0.000 0.296 153 T C 0.086 174.828 174.700 0.070 0.000 0.940 153 T CA -0.220 61.906 62.100 0.043 0.000 1.013 153 T CB 0.212 69.117 68.868 0.061 0.000 0.912 153 T HN 0.278 nan 8.240 nan 0.000 0.484 154 K N 3.417 123.869 120.400 0.087 0.000 2.318 154 K HA 0.561 4.883 4.320 0.004 0.000 0.249 154 K C -2.444 174.241 176.600 0.141 0.000 0.942 154 K CA -1.983 54.362 56.287 0.097 0.000 0.808 154 K CB 1.285 33.838 32.500 0.088 0.000 1.189 154 K HN 0.313 nan 8.250 nan 0.000 0.428 155 P HA 0.090 nan 4.420 nan 0.000 0.270 155 P C -1.052 176.321 177.300 0.122 0.000 1.223 155 P CA -0.126 62.978 63.100 0.007 0.000 0.785 155 P CB 0.269 31.946 31.700 -0.037 0.000 0.923 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574