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_I 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 4.846 125.421 120.570 0.008 0.000 2.880 2 I HA 0.083 4.255 4.170 0.004 0.000 0.296 2 I C -0.592 175.531 176.117 0.009 0.000 1.220 2 I CA 0.824 62.130 61.300 0.011 0.000 1.435 2 I CB 0.265 38.272 38.000 0.011 0.000 1.339 2 I HN 0.605 nan 8.210 nan 0.000 0.583 3 Q N 6.065 125.871 119.800 0.010 0.000 2.372 3 Q HA 0.512 4.854 4.340 0.004 0.000 0.273 3 Q C -1.111 174.894 176.000 0.008 0.000 1.078 3 Q CA -0.754 55.054 55.803 0.008 0.000 0.806 3 Q CB 2.181 30.924 28.738 0.008 0.000 1.332 3 Q HN 0.740 nan 8.270 nan 0.000 0.435 4 S N 0.775 116.478 115.700 0.005 0.000 2.564 4 S HA 0.627 5.099 4.470 0.004 0.000 0.274 4 S C -0.608 173.993 174.600 0.001 0.000 1.124 4 S CA -0.882 57.321 58.200 0.004 0.000 0.869 4 S CB 2.400 65.602 63.200 0.004 0.000 1.105 4 S HN 0.361 nan 8.310 nan 0.000 0.472 5 Q N 0.818 120.617 119.800 -0.001 0.000 2.205 5 Q HA 0.532 4.875 4.340 0.004 0.000 0.249 5 Q C 0.564 176.562 176.000 -0.004 0.000 0.948 5 Q CA -0.531 55.270 55.803 -0.003 0.000 0.895 5 Q CB 1.701 30.436 28.738 -0.005 0.000 1.249 5 Q HN 0.933 nan 8.270 nan 0.000 0.458 6 I N -2.449 118.119 120.570 -0.004 0.000 4.338 6 I HA 0.365 4.538 4.170 0.004 0.000 0.329 6 I C 0.007 176.121 176.117 -0.005 0.000 1.378 6 I CA -0.297 61.000 61.300 -0.005 0.000 1.170 6 I CB 0.707 38.705 38.000 -0.004 0.000 1.206 6 I HN 0.242 nan 8.210 nan 0.000 0.432 7 N N 2.153 120.850 118.700 -0.006 0.000 2.504 7 N HA 0.280 5.022 4.740 0.004 0.000 0.280 7 N C 0.896 176.402 175.510 -0.007 0.000 1.052 7 N CA -0.811 52.235 53.050 -0.006 0.000 0.887 7 N CB 1.505 39.989 38.487 -0.005 0.000 1.323 7 N HN 0.287 nan 8.380 nan 0.000 0.509 8 R N 2.812 123.307 120.500 -0.009 0.000 2.159 8 R HA -0.078 4.265 4.340 0.004 0.000 0.237 8 R C 0.291 176.585 176.300 -0.009 0.000 1.131 8 R CA 1.082 57.175 56.100 -0.011 0.000 0.982 8 R CB -0.354 29.938 30.300 -0.014 0.000 0.868 8 R HN 0.370 nan 8.270 nan 0.000 0.453 9 N N 1.187 119.883 118.700 -0.007 0.000 2.289 9 N HA -0.098 4.644 4.740 0.004 0.000 0.184 9 N C 1.666 177.173 175.510 -0.004 0.000 1.016 9 N CA 1.054 54.100 53.050 -0.005 0.000 0.872 9 N CB -0.118 38.366 38.487 -0.004 0.000 0.973 9 N HN 0.236 nan 8.380 nan 0.000 0.433 10 I N 1.309 121.877 120.570 -0.004 0.000 2.099 10 I HA -0.210 3.962 4.170 0.004 0.000 0.239 10 I C 2.189 178.304 176.117 -0.004 0.000 1.066 10 I CA 1.248 62.546 61.300 -0.003 0.000 1.324 10 I CB -0.852 37.146 38.000 -0.003 0.000 1.037 10 I HN 0.106 nan 8.210 nan 0.000 0.401 11 R N 0.506 121.002 120.500 -0.007 0.000 2.115 11 R HA -0.009 4.334 4.340 0.004 0.000 0.230 11 R C 2.297 178.592 176.300 -0.008 0.000 1.111 11 R CA 0.767 56.862 56.100 -0.009 0.000 0.976 11 R CB -0.634 29.657 30.300 -0.015 0.000 0.870 11 R HN 0.416 nan 8.270 nan 0.000 0.445 12 L N 0.527 121.745 121.223 -0.008 0.000 2.093 12 L HA -0.152 4.191 4.340 0.004 0.000 0.208 12 L C 1.712 178.583 176.870 0.001 0.000 1.085 12 L CA 1.061 55.898 54.840 -0.005 0.000 0.755 12 L CB -0.405 41.651 42.059 -0.006 0.000 0.904 12 L HN 0.024 nan 8.230 nan 0.000 0.435 13 D N 0.138 120.539 120.400 0.001 0.000 2.117 13 D HA -0.173 4.469 4.640 0.004 0.000 0.197 13 D C 2.050 178.353 176.300 0.005 0.000 0.987 13 D CA 0.997 54.998 54.000 0.003 0.000 0.829 13 D CB -0.095 40.706 40.800 0.002 0.000 0.961 13 D HN 0.121 nan 8.370 nan 0.000 0.460 14 L N 0.972 122.197 121.223 0.004 0.000 2.046 14 L HA -0.052 4.290 4.340 0.004 0.000 0.208 14 L C 2.083 178.960 176.870 0.012 0.000 1.077 14 L CA 1.736 56.580 54.840 0.006 0.000 0.747 14 L CB -0.877 41.184 42.059 0.004 0.000 0.896 14 L HN -0.027 nan 8.230 nan 0.000 0.432 15 A N -0.681 122.146 122.820 0.012 0.000 1.908 15 A HA -0.242 4.080 4.320 0.004 0.000 0.218 15 A C 2.000 179.602 177.584 0.031 0.000 1.181 15 A CA 2.008 54.059 52.037 0.024 0.000 0.627 15 A CB -0.868 18.142 19.000 0.017 0.000 0.818 15 A HN 0.557 nan 8.150 nan 0.000 0.445 16 D N -0.047 120.366 120.400 0.022 0.000 2.117 16 D HA -0.028 4.615 4.640 0.004 0.000 0.198 16 D C 2.238 178.549 176.300 0.018 0.000 0.982 16 D CA 1.475 55.489 54.000 0.022 0.000 0.828 16 D CB -0.456 40.353 40.800 0.015 0.000 0.967 16 D HN 0.434 nan 8.370 nan 0.000 0.464 17 A N 0.757 123.585 122.820 0.013 0.000 1.933 17 A HA -0.121 4.201 4.320 0.004 0.000 0.218 17 A C 2.374 179.963 177.584 0.008 0.000 1.175 17 A CA 0.769 52.811 52.037 0.008 0.000 0.628 17 A CB -0.665 18.339 19.000 0.006 0.000 0.814 17 A HN 0.177 nan 8.150 nan 0.000 0.444 18 I N -0.278 120.301 120.570 0.016 0.000 2.179 18 I HA -0.268 3.905 4.170 0.004 0.000 0.242 18 I C 2.338 178.461 176.117 0.011 0.000 1.088 18 I CA 1.199 62.509 61.300 0.017 0.000 1.357 18 I CB -0.304 37.718 38.000 0.036 0.000 1.051 18 I HN 0.305 nan 8.210 nan 0.000 0.409 19 L N -0.183 121.058 121.223 0.028 0.000 2.083 19 L HA -0.225 4.117 4.340 0.004 0.000 0.209 19 L C 2.541 179.407 176.870 -0.008 0.000 1.083 19 L CA 0.899 55.752 54.840 0.021 0.000 0.752 19 L CB -0.484 41.610 42.059 0.058 0.000 0.899 19 L HN 0.308 nan 8.230 nan 0.000 0.433 20 L N -0.783 120.439 121.223 -0.002 0.000 2.044 20 L HA -0.167 4.175 4.340 0.004 0.000 0.205 20 L C 2.757 179.616 176.870 -0.019 0.000 1.075 20 L CA 1.902 56.737 54.840 -0.008 0.000 0.747 20 L CB -0.556 41.502 42.059 -0.002 0.000 0.903 20 L HN 0.140 nan 8.230 nan 0.000 0.435 21 S N -0.519 115.170 115.700 -0.018 0.000 2.365 21 S HA -0.326 4.146 4.470 0.004 0.000 0.225 21 S C 2.238 176.812 174.600 -0.043 0.000 1.039 21 S CA 1.986 60.172 58.200 -0.025 0.000 1.033 21 S CB -0.436 62.753 63.200 -0.018 0.000 0.887 21 S HN 0.543 nan 8.310 nan 0.000 0.447 22 K N 0.495 120.858 120.400 -0.062 0.000 2.044 22 K HA -0.108 4.215 4.320 0.004 0.000 0.210 22 K C 2.168 178.705 176.600 -0.104 0.000 1.049 22 K CA 1.458 57.678 56.287 -0.111 0.000 0.927 22 K CB -0.596 31.793 32.500 -0.185 0.000 0.713 22 K HN 0.417 nan 8.250 nan 0.000 0.443 23 A N 1.233 124.006 122.820 -0.077 0.000 1.873 23 A HA -0.142 4.180 4.320 0.004 0.000 0.215 23 A C 1.904 179.462 177.584 -0.044 0.000 1.186 23 A CA 1.650 53.652 52.037 -0.059 0.000 0.616 23 A CB -0.374 18.604 19.000 -0.036 0.000 0.823 23 A HN 0.339 nan 8.150 nan 0.000 0.442 24 K N -0.036 120.343 120.400 -0.035 0.000 2.103 24 K HA -0.149 4.173 4.320 0.004 0.000 0.207 24 K C 1.578 178.160 176.600 -0.030 0.000 1.048 24 K CA 1.737 58.008 56.287 -0.027 0.000 0.930 24 K CB -0.150 32.337 32.500 -0.021 0.000 0.716 24 K HN 0.417 nan 8.250 nan 0.000 0.444 25 K N 0.548 120.924 120.400 -0.039 0.000 2.444 25 K HA -0.041 4.281 4.320 0.004 0.000 0.193 25 K C -0.182 176.390 176.600 -0.046 0.000 1.024 25 K CA 0.248 56.512 56.287 -0.039 0.000 1.077 25 K CB 0.226 32.701 32.500 -0.041 0.000 0.833 25 K HN 0.037 nan 8.250 nan 0.000 0.517 26 D N 1.301 121.669 120.400 -0.053 0.000 2.708 26 D HA -0.176 4.466 4.640 0.004 0.000 0.236 26 D C -0.935 175.321 176.300 -0.073 0.000 1.146 26 D CA 0.577 54.543 54.000 -0.057 0.000 0.662 26 D CB -1.094 39.683 40.800 -0.037 0.000 1.059 26 D HN 0.163 nan 8.370 nan 0.000 0.428 27 L N -0.103 121.057 121.223 -0.105 0.000 2.399 27 L HA 0.478 4.821 4.340 0.004 0.000 0.265 27 L C 1.200 177.954 176.870 -0.194 0.000 1.089 27 L CA -0.532 54.232 54.840 -0.126 0.000 0.802 27 L CB 1.437 43.419 42.059 -0.127 0.000 1.180 27 L HN 0.203 nan 8.230 nan 0.000 0.454 28 S N -0.452 115.150 115.700 -0.163 0.000 2.651 28 S HA 0.414 4.887 4.470 0.004 0.000 0.291 28 S C 0.667 175.143 174.600 -0.207 0.000 1.141 28 S CA -0.684 57.414 58.200 -0.170 0.000 1.027 28 S CB 0.920 64.097 63.200 -0.037 0.000 1.043 28 S HN 0.430 nan 8.310 nan 0.000 0.530 29 F N 1.005 120.959 119.950 0.007 0.000 2.216 29 F HA 0.003 4.533 4.527 0.004 0.000 0.300 29 F C 2.794 178.600 175.800 0.010 0.000 1.085 29 F CA 1.225 59.229 58.000 0.006 0.000 1.326 29 F CB -0.742 38.260 39.000 0.004 0.000 1.027 29 F HN 0.782 nan 8.300 nan 0.000 0.497 30 A N 0.742 123.662 122.820 0.167 0.000 1.883 30 A HA -0.259 4.063 4.320 0.004 0.000 0.217 30 A C 2.196 179.818 177.584 0.064 0.000 1.186 30 A CA 2.012 54.110 52.037 0.101 0.000 0.624 30 A CB -0.907 18.137 19.000 0.075 0.000 0.822 30 A HN 0.571 nan 8.150 nan 0.000 0.444 31 E N -0.257 119.964 120.200 0.035 0.000 2.152 31 E HA -0.092 4.261 4.350 0.004 0.000 0.192 31 E C 1.845 178.457 176.600 0.020 0.000 0.983 31 E CA 1.028 57.438 56.400 0.017 0.000 0.818 31 E CB -0.427 29.271 29.700 -0.004 0.000 0.758 31 E HN 0.617 nan 8.360 nan 0.000 0.467 32 I N 1.794 122.377 120.570 0.022 0.000 2.286 32 I HA -0.220 3.952 4.170 0.004 0.000 0.248 32 I C 2.602 178.757 176.117 0.064 0.000 1.115 32 I CA 1.289 62.610 61.300 0.036 0.000 1.392 32 I CB -0.230 37.791 38.000 0.036 0.000 1.065 32 I HN 0.230 nan 8.210 nan 0.000 0.418 33 A N -0.462 122.410 122.820 0.086 0.000 2.119 33 A HA -0.120 4.202 4.320 0.004 0.000 0.216 33 A C 0.905 178.526 177.584 0.061 0.000 1.152 33 A CA 0.240 52.329 52.037 0.086 0.000 0.708 33 A CB -0.560 18.500 19.000 0.101 0.000 0.805 33 A HN 0.386 nan 8.150 nan 0.000 0.460 34 D N -1.052 119.377 120.400 0.049 0.000 2.450 34 D HA 0.363 5.006 4.640 0.004 0.000 0.247 34 D C 1.250 177.568 176.300 0.029 0.000 1.162 34 D CA 1.692 55.712 54.000 0.034 0.000 0.879 34 D CB 0.139 40.955 40.800 0.027 0.000 1.163 34 D HN 0.483 nan 8.370 nan 0.000 0.472 35 G N 2.421 111.236 108.800 0.025 0.000 2.194 35 G HA2 -0.324 3.639 3.960 0.004 0.000 0.236 35 G HA3 -0.324 3.639 3.960 0.004 0.000 0.236 35 G C 1.114 176.028 174.900 0.024 0.000 0.987 35 G CA 0.680 45.793 45.100 0.021 0.000 0.635 35 G HN 0.744 nan 8.290 nan 0.000 0.520 36 T N -1.692 112.882 114.554 0.033 0.000 3.067 36 T HA 0.412 4.764 4.350 0.004 0.000 0.257 36 T C 2.525 177.241 174.700 0.028 0.000 1.105 36 T CA 1.712 63.835 62.100 0.038 0.000 1.104 36 T CB 0.173 69.079 68.868 0.062 0.000 0.925 36 T HN 2.196 nan 8.240 nan 0.000 0.498 37 G N 1.206 110.018 108.800 0.021 0.000 2.162 37 G HA2 -0.211 3.751 3.960 0.004 0.000 0.260 37 G HA3 -0.211 3.751 3.960 0.004 0.000 0.260 37 G C -0.101 174.799 174.900 -0.000 0.000 0.976 37 G CA 0.443 45.547 45.100 0.006 0.000 0.655 37 G HN 0.639 nan 8.290 nan 0.000 0.533 38 L N 0.134 121.372 121.223 0.025 0.000 2.334 38 L HA 0.797 5.140 4.340 0.004 0.000 0.273 38 L C 0.986 177.894 176.870 0.064 0.000 1.013 38 L CA -0.820 54.039 54.840 0.032 0.000 0.816 38 L CB 1.853 43.973 42.059 0.101 0.000 1.278 38 L HN 0.250 nan 8.230 nan 0.000 0.431 39 A N 1.078 123.934 122.820 0.061 0.000 2.498 39 A HA 0.028 4.351 4.320 0.004 0.000 0.239 39 A C 1.153 178.801 177.584 0.106 0.000 1.068 39 A CA 0.031 52.109 52.037 0.068 0.000 0.766 39 A CB 0.212 19.242 19.000 0.050 0.000 1.003 39 A HN 0.969 nan 8.150 nan 0.000 0.497 40 E N 1.685 121.928 120.200 0.071 0.000 2.097 40 E HA -0.245 4.107 4.350 0.004 0.000 0.196 40 E C 2.103 178.725 176.600 0.037 0.000 1.000 40 E CA 1.538 57.979 56.400 0.069 0.000 0.804 40 E CB -0.129 29.605 29.700 0.057 0.000 0.740 40 E HN 0.835 nan 8.360 nan 0.000 0.454 41 A N 0.363 123.199 122.820 0.027 0.000 1.902 41 A HA -0.185 4.138 4.320 0.004 0.000 0.217 41 A C 1.947 179.533 177.584 0.003 0.000 1.181 41 A CA 1.240 53.268 52.037 -0.015 0.000 0.623 41 A CB -0.757 18.237 19.000 -0.010 0.000 0.818 41 A HN 0.458 nan 8.150 nan 0.000 0.443 42 F N 0.481 120.408 119.950 -0.038 0.000 2.113 42 F HA -0.112 4.418 4.527 0.005 0.000 0.297 42 F C 2.270 178.061 175.800 -0.015 0.000 1.103 42 F CA 1.889 59.875 58.000 -0.023 0.000 1.248 42 F CB -0.197 38.794 39.000 -0.016 0.000 0.999 42 F HN 0.026 nan 8.300 nan 0.000 0.475 43 V N -0.232 119.741 119.914 0.098 0.000 2.343 43 V HA -0.307 3.815 4.120 0.004 0.000 0.247 43 V C 2.301 178.361 176.094 -0.057 0.000 1.051 43 V CA 2.376 64.698 62.300 0.038 0.000 1.036 43 V CB -1.205 30.691 31.823 0.121 0.000 0.654 43 V HN 0.411 nan 8.190 nan 0.000 0.451 44 T N 0.599 115.113 114.554 -0.067 0.000 2.684 44 T HA -0.200 4.152 4.350 0.004 0.000 0.267 44 T C 2.109 176.679 174.700 -0.216 0.000 1.036 44 T CA 1.735 63.733 62.100 -0.170 0.000 1.148 44 T CB -0.535 68.097 68.868 -0.394 0.000 0.863 44 T HN 0.574 nan 8.240 nan 0.000 0.436 45 A N 1.561 124.235 122.820 -0.244 0.000 1.917 45 A HA 0.010 4.332 4.320 0.004 0.000 0.219 45 A C 2.650 180.079 177.584 -0.258 0.000 1.182 45 A CA 2.117 54.002 52.037 -0.253 0.000 0.633 45 A CB -1.184 17.651 19.000 -0.276 0.000 0.819 45 A HN 0.538 nan 8.150 nan 0.000 0.448 46 A N -0.262 122.359 122.820 -0.332 0.000 1.877 46 A HA -0.041 4.281 4.320 0.004 0.000 0.216 46 A C 2.152 179.668 177.584 -0.113 0.000 1.186 46 A CA 1.497 53.385 52.037 -0.248 0.000 0.620 46 A CB -0.654 18.194 19.000 -0.254 0.000 0.822 46 A HN 0.495 nan 8.150 nan 0.000 0.443 47 L N -0.679 120.506 121.223 -0.063 0.000 2.079 47 L HA -0.144 4.199 4.340 0.004 0.000 0.210 47 L C 1.784 178.653 176.870 -0.002 0.000 1.081 47 L CA 0.886 55.731 54.840 0.009 0.000 0.752 47 L CB -0.500 41.622 42.059 0.104 0.000 0.896 47 L HN 0.341 nan 8.230 nan 0.000 0.433 48 L N -0.238 120.959 121.223 -0.044 0.000 2.627 48 L HA 0.198 4.540 4.340 0.004 0.000 0.232 48 L C 1.316 178.153 176.870 -0.055 0.000 1.150 48 L CA 0.428 55.241 54.840 -0.045 0.000 0.917 48 L CB -0.429 41.579 42.059 -0.084 0.000 1.104 48 L HN 0.479 nan 8.230 nan 0.000 0.445 49 G N -0.163 108.600 108.800 -0.061 0.000 2.141 49 G HA2 -0.233 3.730 3.960 0.004 0.000 0.242 49 G HA3 -0.233 3.730 3.960 0.004 0.000 0.242 49 G C 0.723 175.581 174.900 -0.071 0.000 0.982 49 G CA -0.006 45.061 45.100 -0.055 0.000 0.662 49 G HN 0.375 nan 8.290 nan 0.000 0.527 50 Q N -0.793 118.943 119.800 -0.106 0.000 2.189 50 Q HA 0.267 4.609 4.340 0.004 0.000 0.223 50 Q C 0.684 176.600 176.000 -0.141 0.000 0.828 50 Q CA 0.619 56.358 55.803 -0.107 0.000 0.967 50 Q CB 0.937 29.612 28.738 -0.106 0.000 1.139 50 Q HN 0.643 nan 8.270 nan 0.000 0.497 51 Q N -0.443 119.236 119.800 -0.201 0.000 2.511 51 Q HA 0.704 5.046 4.340 0.004 0.000 0.289 51 Q C -1.317 174.581 176.000 -0.169 0.000 1.021 51 Q CA -0.609 55.037 55.803 -0.262 0.000 0.785 51 Q CB 2.135 30.412 28.738 -0.768 0.000 1.472 51 Q HN 0.070 nan 8.270 nan 0.000 0.411 52 A N 1.454 124.246 122.820 -0.047 0.000 2.301 52 A HA 0.717 5.040 4.320 0.004 0.000 0.312 52 A C -0.559 177.087 177.584 0.104 0.000 1.182 52 A CA -0.488 51.566 52.037 0.027 0.000 0.826 52 A CB 0.448 19.489 19.000 0.067 0.000 1.134 52 A HN 0.566 nan 8.150 nan 0.000 0.501 53 L N 3.223 124.495 121.223 0.082 0.000 2.312 53 L HA 0.349 4.691 4.340 0.004 0.000 0.281 53 L C -2.041 174.898 176.870 0.115 0.000 1.070 53 L CA -1.933 52.993 54.840 0.142 0.000 0.805 53 L CB 1.459 43.572 42.059 0.090 0.000 1.174 53 L HN 0.478 nan 8.230 nan 0.000 0.434 54 P HA -0.007 nan 4.420 nan 0.000 0.269 54 P C 0.167 177.498 177.300 0.053 0.000 1.217 54 P CA -0.062 63.079 63.100 0.069 0.000 0.783 54 P CB 0.723 32.453 31.700 0.050 0.000 0.898 55 A N 1.758 124.600 122.820 0.036 0.000 1.908 55 A HA -0.227 4.096 4.320 0.004 0.000 0.218 55 A C 1.724 179.325 177.584 0.028 0.000 1.181 55 A CA 2.033 54.087 52.037 0.029 0.000 0.627 55 A CB -1.284 17.728 19.000 0.021 0.000 0.818 55 A HN 0.494 nan 8.150 nan 0.000 0.445 56 D N -0.042 120.373 120.400 0.026 0.000 2.117 56 D HA -0.032 4.610 4.640 0.004 0.000 0.197 56 D C 2.236 178.554 176.300 0.030 0.000 0.987 56 D CA 1.547 55.561 54.000 0.023 0.000 0.829 56 D CB -0.457 40.354 40.800 0.018 0.000 0.961 56 D HN 0.427 nan 8.370 nan 0.000 0.460 57 A N 0.962 123.807 122.820 0.041 0.000 1.930 57 A HA -0.012 4.311 4.320 0.004 0.000 0.217 57 A C 2.303 179.916 177.584 0.049 0.000 1.175 57 A CA 2.071 54.140 52.037 0.053 0.000 0.627 57 A CB -0.701 18.347 19.000 0.081 0.000 0.815 57 A HN 0.224 nan 8.150 nan 0.000 0.443 58 A N -0.099 122.749 122.820 0.046 0.000 1.883 58 A HA -0.196 4.127 4.320 0.004 0.000 0.217 58 A C 2.267 179.867 177.584 0.027 0.000 1.186 58 A CA 1.654 53.713 52.037 0.037 0.000 0.624 58 A CB -0.479 18.541 19.000 0.033 0.000 0.822 58 A HN 0.545 nan 8.150 nan 0.000 0.444 59 R N -0.848 119.667 120.500 0.024 0.000 2.092 59 R HA 0.020 4.362 4.340 0.004 0.000 0.231 59 R C 2.113 178.424 176.300 0.018 0.000 1.119 59 R CA 1.195 57.306 56.100 0.018 0.000 0.970 59 R CB -0.453 29.857 30.300 0.016 0.000 0.864 59 R HN 0.510 nan 8.270 nan 0.000 0.440 60 L N 0.434 121.670 121.223 0.022 0.000 1.994 60 L HA -0.185 4.158 4.340 0.004 0.000 0.208 60 L C 2.560 179.443 176.870 0.021 0.000 1.071 60 L CA 1.370 56.223 54.840 0.021 0.000 0.745 60 L CB -0.586 41.488 42.059 0.025 0.000 0.892 60 L HN 0.156 nan 8.230 nan 0.000 0.431 61 V N -2.763 117.168 119.914 0.028 0.000 2.515 61 V HA -0.055 4.067 4.120 0.004 0.000 0.250 61 V C 2.259 178.364 176.094 0.018 0.000 1.058 61 V CA 1.716 64.032 62.300 0.027 0.000 1.064 61 V CB -1.510 30.337 31.823 0.040 0.000 0.675 61 V HN 0.404 nan 8.190 nan 0.000 0.461 62 G N 0.061 108.871 108.800 0.017 0.000 2.418 62 G HA2 -0.124 3.839 3.960 0.004 0.000 0.217 62 G HA3 -0.124 3.839 3.960 0.004 0.000 0.217 62 G C 1.746 176.650 174.900 0.007 0.000 1.158 62 G CA 1.223 46.330 45.100 0.012 0.000 0.771 62 G HN 0.883 nan 8.290 nan 0.000 0.545 63 A N 1.062 123.886 122.820 0.008 0.000 1.883 63 A HA -0.045 4.277 4.320 0.004 0.000 0.217 63 A C 2.301 179.885 177.584 0.001 0.000 1.186 63 A CA 1.997 54.037 52.037 0.005 0.000 0.624 63 A CB -0.396 18.608 19.000 0.006 0.000 0.822 63 A HN 0.376 nan 8.150 nan 0.000 0.444 64 K N -0.735 119.665 120.400 0.001 0.000 2.147 64 K HA -0.003 4.319 4.320 0.004 0.000 0.205 64 K C 1.233 177.826 176.600 -0.011 0.000 1.049 64 K CA 1.210 57.494 56.287 -0.005 0.000 0.936 64 K CB -0.245 32.253 32.500 -0.004 0.000 0.722 64 K HN 0.459 nan 8.250 nan 0.000 0.446 65 L N 0.276 121.494 121.223 -0.008 0.000 2.640 65 L HA 0.076 4.418 4.340 0.004 0.000 0.230 65 L C -0.215 176.650 176.870 -0.008 0.000 1.123 65 L CA -0.203 54.629 54.840 -0.013 0.000 0.900 65 L CB 0.051 42.105 42.059 -0.009 0.000 1.146 65 L HN 0.148 nan 8.230 nan 0.000 0.484 66 D N 1.250 121.646 120.400 -0.005 0.000 2.689 66 D HA -0.197 4.445 4.640 0.004 0.000 0.237 66 D C -0.228 176.071 176.300 -0.001 0.000 1.148 66 D CA 0.607 54.605 54.000 -0.003 0.000 0.656 66 D CB -0.819 39.978 40.800 -0.006 0.000 1.050 66 D HN 0.156 nan 8.370 nan 0.000 0.426 67 L N 0.735 121.958 121.223 0.001 0.000 2.395 67 L HA 0.293 4.636 4.340 0.004 0.000 0.269 67 L C 1.292 178.164 176.870 0.003 0.000 1.133 67 L CA -0.851 53.991 54.840 0.003 0.000 0.812 67 L CB 0.613 42.675 42.059 0.006 0.000 1.125 67 L HN 0.175 nan 8.230 nan 0.000 0.452 68 D N 0.935 121.337 120.400 0.003 0.000 2.369 68 D HA -0.034 4.609 4.640 0.004 0.000 0.241 68 D C 0.698 177.000 176.300 0.004 0.000 1.271 68 D CA -0.362 53.640 54.000 0.003 0.000 0.942 68 D CB 0.676 41.477 40.800 0.002 0.000 1.129 68 D HN 0.354 nan 8.370 nan 0.000 0.476 69 E N -0.172 120.031 120.200 0.004 0.000 2.110 69 E HA -0.141 4.211 4.350 0.004 0.000 0.193 69 E C 1.346 177.949 176.600 0.005 0.000 0.988 69 E CA 1.019 57.422 56.400 0.005 0.000 0.804 69 E CB -0.227 29.476 29.700 0.004 0.000 0.745 69 E HN 0.504 nan 8.360 nan 0.000 0.458 70 D N 0.114 120.516 120.400 0.004 0.000 2.144 70 D HA -0.060 4.582 4.640 0.004 0.000 0.200 70 D C 2.000 178.303 176.300 0.005 0.000 0.978 70 D CA 0.852 54.854 54.000 0.004 0.000 0.833 70 D CB -0.185 40.617 40.800 0.003 0.000 0.961 70 D HN -0.008 nan 8.370 nan 0.000 0.470 71 S N 0.244 115.947 115.700 0.005 0.000 2.368 71 S HA -0.074 4.398 4.470 0.004 0.000 0.225 71 S C 2.183 176.787 174.600 0.008 0.000 1.030 71 S CA 0.489 58.692 58.200 0.006 0.000 0.999 71 S CB -0.126 63.077 63.200 0.006 0.000 0.844 71 S HN 0.268 nan 8.310 nan 0.000 0.459 72 I N 0.984 121.560 120.570 0.009 0.000 2.286 72 I HA -0.172 4.001 4.170 0.004 0.000 0.248 72 I C 2.291 178.415 176.117 0.012 0.000 1.115 72 I CA 0.732 62.038 61.300 0.011 0.000 1.392 72 I CB -0.277 37.730 38.000 0.011 0.000 1.065 72 I HN 0.225 nan 8.210 nan 0.000 0.418 73 L N 0.753 121.982 121.223 0.010 0.000 2.017 73 L HA -0.187 4.155 4.340 0.004 0.000 0.208 73 L C 2.331 179.206 176.870 0.009 0.000 1.073 73 L CA 1.821 56.667 54.840 0.010 0.000 0.745 73 L CB -0.520 41.543 42.059 0.007 0.000 0.894 73 L HN 0.119 nan 8.230 nan 0.000 0.432 74 L N -1.078 120.149 121.223 0.007 0.000 2.043 74 L HA -0.290 4.052 4.340 0.004 0.000 0.212 74 L C 2.512 179.384 176.870 0.004 0.000 1.075 74 L CA 1.420 56.263 54.840 0.004 0.000 0.752 74 L CB -0.627 41.433 42.059 0.002 0.000 0.891 74 L HN 0.321 nan 8.230 nan 0.000 0.432 75 L N -0.825 120.402 121.223 0.006 0.000 2.261 75 L HA -0.243 4.099 4.340 0.004 0.000 0.216 75 L C 2.363 179.240 176.870 0.012 0.000 1.114 75 L CA 1.131 55.974 54.840 0.005 0.000 0.777 75 L CB -0.349 41.716 42.059 0.011 0.000 0.910 75 L HN 0.392 nan 8.230 nan 0.000 0.440 76 Q N -1.080 118.731 119.800 0.017 0.000 2.424 76 Q HA 0.116 4.459 4.340 0.004 0.000 0.204 76 Q C 0.481 176.494 176.000 0.022 0.000 0.933 76 Q CA -0.005 55.814 55.803 0.026 0.000 0.929 76 Q CB 0.255 29.008 28.738 0.025 0.000 1.037 76 Q HN 0.464 nan 8.270 nan 0.000 0.511 77 M N 1.337 120.945 119.600 0.013 0.000 2.245 77 M HA 0.077 4.559 4.480 0.004 0.000 0.344 77 M C -0.078 176.228 176.300 0.010 0.000 1.170 77 M CA -0.165 55.141 55.300 0.010 0.000 1.135 77 M CB 0.583 33.186 32.600 0.005 0.000 1.574 77 M HN -0.010 nan 8.290 nan 0.000 0.452 78 I N 5.210 125.788 120.570 0.013 0.000 2.587 78 I HA 0.115 4.287 4.170 0.004 0.000 0.284 78 I C -1.817 174.301 176.117 0.001 0.000 1.134 78 I CA -2.274 59.033 61.300 0.012 0.000 1.410 78 I CB -0.675 37.334 38.000 0.016 0.000 1.392 78 I HN 0.345 nan 8.210 nan 0.000 0.545 79 P HA 0.131 nan 4.420 nan 0.000 0.276 79 P C -0.491 176.801 177.300 -0.013 0.000 1.252 79 P CA -0.755 62.336 63.100 -0.015 0.000 0.802 79 P CB 1.372 33.054 31.700 -0.030 0.000 1.035 80 L N 2.895 124.109 121.223 -0.014 0.000 2.312 80 L HA 0.237 4.580 4.340 0.004 0.000 0.287 80 L C 0.496 177.355 176.870 -0.019 0.000 1.091 80 L CA -0.130 54.702 54.840 -0.014 0.000 0.846 80 L CB -0.834 41.218 42.059 -0.011 0.000 1.219 80 L HN 0.413 nan 8.230 nan 0.000 0.439 81 R N 3.043 123.530 120.500 -0.022 0.000 2.560 81 R HA 0.630 4.973 4.340 0.004 0.000 0.270 81 R C 0.024 176.307 176.300 -0.028 0.000 1.074 81 R CA 0.106 56.189 56.100 -0.029 0.000 1.140 81 R CB 0.970 31.251 30.300 -0.031 0.000 1.073 81 R HN 0.859 nan 8.270 nan 0.000 0.527 82 G N 0.143 108.923 108.800 -0.032 0.000 2.372 82 G HA2 -0.106 3.856 3.960 0.004 0.000 0.207 82 G HA3 -0.106 3.856 3.960 0.004 0.000 0.207 82 G C 0.131 175.014 174.900 -0.028 0.000 1.473 82 G CA -0.424 44.659 45.100 -0.028 0.000 1.183 82 G HN 0.834 nan 8.290 nan 0.000 0.607 83 C N 1.121 120.402 119.300 -0.032 0.000 2.634 83 C HA 0.579 5.041 4.460 0.004 0.000 0.268 83 C C 1.272 176.249 174.990 -0.020 0.000 1.322 83 C CA -0.418 58.582 59.018 -0.030 0.000 1.737 83 C CB -1.164 26.551 27.740 -0.041 0.000 1.976 83 C HN 0.575 nan 8.230 nan 0.000 0.547 84 I N 2.765 123.323 120.570 -0.019 0.000 2.371 84 I HA 0.176 4.348 4.170 0.004 0.000 0.290 84 I C 1.314 177.421 176.117 -0.017 0.000 1.028 84 I CA 0.254 61.545 61.300 -0.016 0.000 1.345 84 I CB 0.855 38.842 38.000 -0.023 0.000 1.407 84 I HN 0.173 nan 8.210 nan 0.000 0.501 85 D N 3.855 124.248 120.400 -0.013 0.000 2.104 85 D HA -0.229 4.414 4.640 0.004 0.000 0.194 85 D C 0.580 176.870 176.300 -0.016 0.000 0.994 85 D CA 1.651 55.644 54.000 -0.012 0.000 0.830 85 D CB 0.262 41.058 40.800 -0.008 0.000 0.959 85 D HN 0.586 nan 8.370 nan 0.000 0.452 86 D N -1.793 118.593 120.400 -0.022 0.000 2.846 86 D HA 0.251 4.893 4.640 0.004 0.000 0.279 86 D C 0.096 176.372 176.300 -0.041 0.000 1.222 86 D CA -0.303 53.682 54.000 -0.025 0.000 0.769 86 D CB -0.197 40.591 40.800 -0.021 0.000 1.299 86 D HN 0.153 nan 8.370 nan 0.000 0.537 87 R N -0.206 120.267 120.500 -0.045 0.000 1.706 87 R HA -0.205 4.137 4.340 0.004 0.000 0.091 87 R C 0.019 176.231 176.300 -0.147 0.000 0.932 87 R CA 1.710 57.772 56.100 -0.064 0.000 1.944 87 R CB -1.099 29.175 30.300 -0.042 0.000 0.506 87 R HN 0.312 nan 8.270 nan 0.000 0.707 88 I N 2.058 122.523 120.570 -0.175 0.000 2.362 88 I HA 0.323 4.496 4.170 0.004 0.000 0.289 88 I C -2.126 173.916 176.117 -0.126 0.000 0.994 88 I CA -3.088 58.019 61.300 -0.322 0.000 1.158 88 I CB 0.864 38.715 38.000 -0.248 0.000 1.315 88 I HN -0.076 nan 8.210 nan 0.000 0.451 89 P HA 0.097 nan 4.420 nan 0.000 0.266 89 P C 1.006 178.377 177.300 0.118 0.000 1.195 89 P CA 0.141 63.282 63.100 0.068 0.000 0.768 89 P CB 0.560 32.351 31.700 0.151 0.000 0.838 90 T N -2.004 112.584 114.554 0.056 0.000 3.044 90 T HA 0.012 4.364 4.350 0.004 0.000 0.255 90 T C 0.508 175.228 174.700 0.033 0.000 1.073 90 T CA 0.192 62.301 62.100 0.015 0.000 1.125 90 T CB -0.463 68.401 68.868 -0.007 0.000 0.908 90 T HN 0.307 nan 8.240 nan 0.000 0.480 91 D N 2.676 123.124 120.400 0.079 0.000 2.348 91 D HA 0.268 4.910 4.640 0.004 0.000 0.253 91 D C -1.614 174.771 176.300 0.141 0.000 1.161 91 D CA -2.233 51.819 54.000 0.086 0.000 0.876 91 D CB 1.546 42.400 40.800 0.089 0.000 1.160 91 D HN -0.052 nan 8.370 nan 0.000 0.459 92 P HA -0.170 nan 4.420 nan 0.000 0.216 92 P C 1.079 178.489 177.300 0.185 0.000 1.153 92 P CA 1.436 64.618 63.100 0.137 0.000 0.858 92 P CB 0.150 31.890 31.700 0.067 0.000 0.789 93 T N -1.143 113.502 114.554 0.152 0.000 2.708 93 T HA -0.138 4.214 4.350 0.004 0.000 0.266 93 T C 1.797 176.662 174.700 0.275 0.000 1.037 93 T CA 1.484 63.688 62.100 0.174 0.000 1.146 93 T CB -0.717 68.244 68.868 0.156 0.000 0.865 93 T HN 0.113 nan 8.240 nan 0.000 0.435 94 M N -0.132 119.625 119.600 0.262 0.000 2.156 94 M HA 0.091 4.574 4.480 0.004 0.000 0.264 94 M C 2.084 178.573 176.300 0.315 0.000 1.067 94 M CA 1.268 56.751 55.300 0.306 0.000 1.131 94 M CB -0.477 32.231 32.600 0.181 0.000 1.368 94 M HN 0.159 nan 8.290 nan 0.000 0.416 95 F N 1.676 121.715 119.950 0.148 0.000 2.120 95 F HA -0.264 4.261 4.527 -0.004 0.000 0.300 95 F C 2.409 178.299 175.800 0.151 0.000 1.095 95 F CA 1.686 59.771 58.000 0.142 0.000 1.249 95 F CB -0.179 38.869 39.000 0.080 0.000 0.995 95 F HN -0.008 nan 8.300 nan 0.000 0.480 96 R N -0.072 120.473 120.500 0.075 0.000 2.127 96 R HA -0.199 4.143 4.340 0.004 0.000 0.238 96 R C 2.183 178.301 176.300 -0.303 0.000 1.134 96 R CA 1.635 57.646 56.100 -0.148 0.000 0.975 96 R CB -1.651 28.498 30.300 -0.251 0.000 0.865 96 R HN 0.381 nan 8.270 nan 0.000 0.447 97 F N -0.879 119.048 119.950 -0.040 0.000 2.186 97 F HA -0.167 4.360 4.527 0.001 0.000 0.299 97 F C 2.349 178.094 175.800 -0.092 0.000 1.090 97 F CA 0.951 58.927 58.000 -0.040 0.000 1.307 97 F CB -0.646 38.353 39.000 -0.002 0.000 1.019 97 F HN 0.012 nan 8.300 nan 0.000 0.489 98 Y N 1.103 121.319 120.300 -0.141 0.000 2.242 98 Y HA -0.224 4.331 4.550 0.008 0.000 0.291 98 Y C 2.424 178.108 175.900 -0.359 0.000 1.137 98 Y CA 1.885 59.818 58.100 -0.278 0.000 1.181 98 Y CB -0.465 37.747 38.460 -0.413 0.000 0.989 98 Y HN 0.173 nan 8.280 nan 0.000 0.527 99 E N -0.212 119.675 120.200 -0.522 0.000 2.106 99 E HA -0.219 4.133 4.350 0.004 0.000 0.192 99 E C 2.092 178.553 176.600 -0.233 0.000 0.984 99 E CA 1.302 57.468 56.400 -0.390 0.000 0.806 99 E CB -0.199 29.379 29.700 -0.204 0.000 0.750 99 E HN 0.559 nan 8.360 nan 0.000 0.458 100 M N 0.299 119.807 119.600 -0.153 0.000 2.149 100 M HA -0.195 4.288 4.480 0.004 0.000 0.261 100 M C 2.144 178.438 176.300 -0.010 0.000 1.064 100 M CA 1.329 56.626 55.300 -0.005 0.000 1.102 100 M CB -0.099 32.513 32.600 0.021 0.000 1.369 100 M HN 0.225 nan 8.290 nan 0.000 0.408 101 L N -0.920 120.213 121.223 -0.150 0.000 2.109 101 L HA -0.174 4.168 4.340 0.004 0.000 0.207 101 L C 2.628 179.339 176.870 -0.265 0.000 1.086 101 L CA 0.829 55.554 54.840 -0.191 0.000 0.760 101 L CB -0.811 41.094 42.059 -0.256 0.000 0.910 101 L HN 0.334 nan 8.230 nan 0.000 0.437 102 Q N -0.176 119.376 119.800 -0.413 0.000 2.170 102 Q HA -0.138 4.204 4.340 0.004 0.000 0.203 102 Q C 2.303 178.183 176.000 -0.200 0.000 0.976 102 Q CA 1.326 56.944 55.803 -0.308 0.000 0.858 102 Q CB -0.074 28.489 28.738 -0.292 0.000 0.907 102 Q HN 0.414 nan 8.270 nan 0.000 0.433 103 V N -1.300 118.489 119.914 -0.208 0.000 2.426 103 V HA -0.143 3.979 4.120 0.004 0.000 0.242 103 V C 1.219 177.067 176.094 -0.410 0.000 1.036 103 V CA 1.293 63.403 62.300 -0.318 0.000 1.044 103 V CB -0.334 31.257 31.823 -0.386 0.000 0.688 103 V HN 0.262 nan 8.190 nan 0.000 0.462 104 Y N 0.376 120.628 120.300 -0.080 0.000 2.467 104 Y HA 0.348 4.900 4.550 0.004 0.000 0.250 104 Y C 2.235 178.098 175.900 -0.063 0.000 1.155 104 Y CA 0.306 58.371 58.100 -0.059 0.000 1.249 104 Y CB 0.122 38.554 38.460 -0.047 0.000 1.146 104 Y HN 0.228 nan 8.280 nan 0.000 0.524 105 G N 0.456 109.267 108.800 0.020 0.000 2.476 105 G HA2 -0.349 3.614 3.960 0.004 0.000 0.218 105 G HA3 -0.349 3.614 3.960 0.004 0.000 0.218 105 G C 1.779 176.677 174.900 -0.003 0.000 1.164 105 G CA 1.978 47.072 45.100 -0.011 0.000 0.768 105 G HN 0.425 nan 8.290 nan 0.000 0.560 106 T N -2.078 112.472 114.554 -0.007 0.000 2.985 106 T HA -0.027 4.325 4.350 0.004 0.000 0.266 106 T C 2.298 177.010 174.700 0.019 0.000 1.076 106 T CA 1.818 63.919 62.100 0.002 0.000 1.135 106 T CB -0.463 68.402 68.868 -0.004 0.000 0.890 106 T HN 0.165 nan 8.240 nan 0.000 0.480 107 T N 2.432 117.016 114.554 0.050 0.000 2.777 107 T HA 0.154 4.506 4.350 0.004 0.000 0.266 107 T C 1.884 176.616 174.700 0.052 0.000 1.040 107 T CA 0.922 63.071 62.100 0.081 0.000 1.141 107 T CB -0.476 68.509 68.868 0.194 0.000 0.868 107 T HN 0.274 nan 8.240 nan 0.000 0.444 108 L N 0.860 122.112 121.223 0.048 0.000 2.012 108 L HA -0.148 4.194 4.340 0.004 0.000 0.210 108 L C 2.715 179.547 176.870 -0.063 0.000 1.073 108 L CA 1.527 56.368 54.840 0.001 0.000 0.748 108 L CB -0.512 41.547 42.059 0.001 0.000 0.891 108 L HN 0.229 nan 8.230 nan 0.000 0.431 109 K N 0.359 120.708 120.400 -0.085 0.000 2.020 109 K HA -0.256 4.067 4.320 0.004 0.000 0.212 109 K C 2.135 178.582 176.600 -0.254 0.000 1.050 109 K CA 1.741 57.904 56.287 -0.207 0.000 0.929 109 K CB -0.201 32.245 32.500 -0.090 0.000 0.714 109 K HN 0.269 nan 8.250 nan 0.000 0.443 110 A N 1.334 124.120 122.820 -0.058 0.000 1.883 110 A HA -0.149 4.174 4.320 0.004 0.000 0.217 110 A C 2.189 179.785 177.584 0.021 0.000 1.186 110 A CA 1.580 53.632 52.037 0.025 0.000 0.624 110 A CB -0.628 18.399 19.000 0.045 0.000 0.822 110 A HN 0.374 nan 8.150 nan 0.000 0.444 111 L N -0.768 120.460 121.223 0.008 0.000 2.131 111 L HA -0.096 4.246 4.340 0.004 0.000 0.206 111 L C 2.509 179.420 176.870 0.069 0.000 1.087 111 L CA 0.667 55.527 54.840 0.034 0.000 0.767 111 L CB -0.532 41.548 42.059 0.035 0.000 0.917 111 L HN 0.240 nan 8.230 nan 0.000 0.441 112 V N -0.420 119.509 119.914 0.026 0.000 2.287 112 V HA -0.313 3.809 4.120 0.004 0.000 0.248 112 V C 2.569 178.742 176.094 0.131 0.000 1.053 112 V CA 1.744 64.096 62.300 0.087 0.000 1.027 112 V CB -0.745 31.001 31.823 -0.129 0.000 0.646 112 V HN 0.450 nan 8.190 nan 0.000 0.447 113 H N -0.209 118.928 119.070 0.111 0.000 2.353 113 H HA -0.143 4.414 4.556 0.003 0.000 0.300 113 H C 2.318 177.678 175.328 0.054 0.000 1.090 113 H CA 1.847 57.949 56.048 0.090 0.000 1.327 113 H CB -0.229 29.576 29.762 0.073 0.000 1.383 113 H HN 0.598 nan 8.280 nan 0.000 0.508 114 E N 1.239 121.528 120.200 0.148 0.000 2.051 114 E HA -0.142 4.210 4.350 0.004 0.000 0.192 114 E C 1.818 178.406 176.600 -0.021 0.000 0.991 114 E CA 1.089 57.524 56.400 0.058 0.000 0.799 114 E CB 0.189 29.910 29.700 0.036 0.000 0.748 114 E HN 0.352 nan 8.360 nan 0.000 0.449 115 K N -1.117 119.249 120.400 -0.057 0.000 2.167 115 K HA -0.039 4.283 4.320 0.004 0.000 0.203 115 K C 1.512 177.794 176.600 -0.530 0.000 1.052 115 K CA 1.176 57.278 56.287 -0.308 0.000 0.956 115 K CB 0.110 32.356 32.500 -0.423 0.000 0.735 115 K HN 0.166 nan 8.250 nan 0.000 0.451 116 F N -0.928 118.855 119.950 -0.279 0.000 2.537 116 F HA 0.288 4.818 4.527 0.005 0.000 0.275 116 F C 1.099 176.603 175.800 -0.494 0.000 0.947 116 F CA 0.255 57.875 58.000 -0.634 0.000 1.238 116 F CB 0.921 39.167 39.000 -1.257 0.000 1.071 116 F HN 0.092 nan 8.300 nan 0.000 0.749 117 G N -0.118 108.699 108.800 0.028 0.000 2.346 117 G HA2 0.010 3.972 3.960 0.004 0.000 0.294 117 G HA3 0.010 3.972 3.960 0.004 0.000 0.294 117 G C -1.901 173.225 174.900 0.376 0.000 1.294 117 G CA -1.018 44.206 45.100 0.206 0.000 0.962 117 G HN -0.050 nan 8.290 nan 0.000 0.508 118 D N 0.443 120.978 120.400 0.225 0.000 2.472 118 D HA 0.548 5.190 4.640 0.004 0.000 0.237 118 D C 1.012 177.505 176.300 0.321 0.000 1.141 118 D CA 2.511 56.578 54.000 0.112 0.000 0.875 118 D CB 0.832 41.621 40.800 -0.019 0.000 1.192 118 D HN 1.846 nan 8.370 nan 0.000 0.450 119 G N 1.345 110.330 108.800 0.309 0.000 2.236 119 G HA2 0.136 4.099 3.960 0.004 0.000 0.231 119 G HA3 0.136 4.099 3.960 0.004 0.000 0.231 119 G C -0.853 174.195 174.900 0.247 0.000 1.334 119 G CA -0.162 45.058 45.100 0.200 0.000 1.137 119 G HN 0.889 nan 8.290 nan 0.000 0.482 120 I N -2.425 118.223 120.570 0.129 0.000 3.095 120 I HA 0.799 4.972 4.170 0.004 0.000 0.310 120 I C -0.782 175.356 176.117 0.035 0.000 1.196 120 I CA -1.608 59.733 61.300 0.067 0.000 0.985 120 I CB 2.125 40.126 38.000 0.001 0.000 1.250 120 I HN 0.448 nan 8.210 nan 0.000 0.446 121 I N 2.436 122.979 120.570 -0.045 0.000 2.315 121 I HA 0.243 4.416 4.170 0.004 0.000 0.291 121 I C 0.720 176.803 176.117 -0.056 0.000 1.006 121 I CA 0.043 61.293 61.300 -0.083 0.000 1.265 121 I CB 0.969 38.892 38.000 -0.128 0.000 1.387 121 I HN 0.725 nan 8.210 nan 0.000 0.475 122 S N 4.490 120.173 115.700 -0.029 0.000 2.560 122 S HA 0.265 4.738 4.470 0.004 0.000 0.284 122 S C 1.051 175.608 174.600 -0.072 0.000 1.327 122 S CA -0.021 58.161 58.200 -0.030 0.000 1.055 122 S CB 0.691 63.897 63.200 0.011 0.000 0.868 122 S HN 0.744 nan 8.310 nan 0.000 0.506 123 A N 5.144 127.852 122.820 -0.188 0.000 2.345 123 A HA 0.286 4.608 4.320 0.004 0.000 0.225 123 A C 1.236 178.720 177.584 -0.166 0.000 1.243 123 A CA -0.098 51.672 52.037 -0.443 0.000 0.875 123 A CB -0.167 18.578 19.000 -0.424 0.000 0.929 123 A HN 0.767 nan 8.150 nan 0.000 0.502 124 I N -1.065 119.509 120.570 0.006 0.000 3.345 124 I HA 0.076 4.248 4.170 0.004 0.000 0.258 124 I C 0.443 176.639 176.117 0.133 0.000 1.134 124 I CA 0.470 61.810 61.300 0.067 0.000 1.457 124 I CB -1.019 36.993 38.000 0.020 0.000 1.425 124 I HN 0.264 nan 8.210 nan 0.000 0.461 125 N N 2.245 121.010 118.700 0.108 0.000 2.739 125 N HA 0.085 4.827 4.740 0.004 0.000 0.266 125 N C -1.457 174.163 175.510 0.183 0.000 1.168 125 N CA 0.174 53.285 53.050 0.103 0.000 1.055 125 N CB -0.515 38.003 38.487 0.052 0.000 1.393 125 N HN 0.067 nan 8.380 nan 0.000 0.514 126 F N 2.171 122.117 119.950 -0.008 0.000 2.672 126 F HA 0.398 4.928 4.527 0.007 0.000 0.311 126 F C -1.612 174.190 175.800 0.004 0.000 1.113 126 F CA -0.839 57.157 58.000 -0.006 0.000 0.996 126 F CB 0.995 39.990 39.000 -0.009 0.000 1.286 126 F HN 0.299 nan 8.300 nan 0.000 0.441 127 K N 5.444 125.263 120.400 -0.969 0.000 2.533 127 K HA 0.858 5.180 4.320 0.004 0.000 0.272 127 K C -2.207 173.750 176.600 -1.072 0.000 0.985 127 K CA -1.043 54.780 56.287 -0.774 0.000 0.876 127 K CB 2.701 35.007 32.500 -0.324 0.000 1.452 127 K HN 0.698 nan 8.250 nan 0.000 0.439 128 L N -0.990 119.914 121.223 -0.532 0.000 2.409 128 L HA 0.716 5.058 4.340 0.004 0.000 0.255 128 L C -1.657 175.125 176.870 -0.148 0.000 1.027 128 L CA -0.447 54.201 54.840 -0.321 0.000 0.834 128 L CB 1.306 43.276 42.059 -0.148 0.000 1.426 128 L HN 1.056 nan 8.230 nan 0.000 0.411 129 D N 0.211 120.552 120.400 -0.099 0.000 2.609 129 D HA 0.562 5.204 4.640 0.004 0.000 0.239 129 D C -1.518 174.763 176.300 -0.032 0.000 1.229 129 D CA -0.368 53.598 54.000 -0.057 0.000 0.808 129 D CB 2.711 43.481 40.800 -0.050 0.000 1.448 129 D HN 0.428 nan 8.370 nan 0.000 0.433 130 V N 0.869 120.773 119.914 -0.017 0.000 2.444 130 V HA 0.406 4.529 4.120 0.004 0.000 0.294 130 V C -0.204 175.898 176.094 0.014 0.000 1.022 130 V CA -0.672 61.632 62.300 0.006 0.000 0.850 130 V CB 1.575 33.401 31.823 0.006 0.000 0.992 130 V HN 0.421 nan 8.190 nan 0.000 0.426 131 K N 3.444 123.856 120.400 0.021 0.000 2.259 131 K HA 0.567 4.890 4.320 0.004 0.000 0.252 131 K C -0.756 175.861 176.600 0.029 0.000 0.936 131 K CA -0.961 55.338 56.287 0.020 0.000 0.810 131 K CB 2.980 35.488 32.500 0.013 0.000 1.143 131 K HN 0.566 nan 8.250 nan 0.000 0.427 132 K N 2.170 122.586 120.400 0.027 0.000 2.183 132 K HA 0.342 4.664 4.320 0.004 0.000 0.274 132 K C -1.107 175.506 176.600 0.022 0.000 1.009 132 K CA -0.507 55.798 56.287 0.029 0.000 0.888 132 K CB 1.001 33.520 32.500 0.031 0.000 1.078 132 K HN 0.309 nan 8.250 nan 0.000 0.459 133 V N 3.029 122.956 119.914 0.021 0.000 2.709 133 V HA 0.489 4.611 4.120 0.004 0.000 0.308 133 V C -0.271 175.832 176.094 0.015 0.000 1.062 133 V CA -1.248 61.062 62.300 0.016 0.000 0.901 133 V CB 1.546 33.377 31.823 0.013 0.000 1.003 133 V HN 1.010 nan 8.190 nan 0.000 0.425 134 A N 2.360 125.187 122.820 0.012 0.000 2.511 134 A HA 0.274 4.596 4.320 0.004 0.000 0.242 134 A C 0.143 177.733 177.584 0.010 0.000 1.069 134 A CA 0.130 52.174 52.037 0.011 0.000 0.763 134 A CB 0.024 19.030 19.000 0.010 0.000 1.001 134 A HN 0.860 nan 8.150 nan 0.000 0.498 135 D N 3.343 123.749 120.400 0.010 0.000 2.295 135 D HA 0.233 4.875 4.640 0.004 0.000 0.248 135 D C -1.360 174.944 176.300 0.007 0.000 1.154 135 D CA -1.702 52.303 54.000 0.008 0.000 0.857 135 D CB 1.246 42.051 40.800 0.009 0.000 1.117 135 D HN 0.231 nan 8.370 nan 0.000 0.468 136 P HA -0.131 nan 4.420 nan 0.000 0.220 136 P C 0.371 177.674 177.300 0.005 0.000 1.144 136 P CA 1.024 64.127 63.100 0.005 0.000 0.800 136 P CB 0.362 32.065 31.700 0.004 0.000 0.772 137 E N -0.654 119.549 120.200 0.006 0.000 2.479 137 E HA 0.347 4.699 4.350 0.004 0.000 0.193 137 E C 0.528 177.131 176.600 0.006 0.000 1.049 137 E CA -0.000 56.403 56.400 0.006 0.000 0.870 137 E CB 0.024 29.728 29.700 0.006 0.000 0.944 137 E HN 0.188 nan 8.360 nan 0.000 0.492 138 G N -0.026 108.778 108.800 0.007 0.000 2.885 138 G HA2 0.272 4.234 3.960 0.004 0.000 0.685 138 G HA3 0.272 4.234 3.960 0.004 0.000 0.685 138 G C 0.110 175.015 174.900 0.009 0.000 1.216 138 G CA -0.618 44.486 45.100 0.007 0.000 0.790 138 G HN 0.526 nan 8.290 nan 0.000 0.631 139 G N 0.874 109.680 108.800 0.010 0.000 2.587 139 G HA2 0.404 4.367 3.960 0.004 0.000 0.212 139 G HA3 0.404 4.367 3.960 0.004 0.000 0.212 139 G C -0.578 174.330 174.900 0.013 0.000 1.327 139 G CA 0.344 45.450 45.100 0.012 0.000 0.898 139 G HN 1.471 nan 8.290 nan 0.000 0.551 140 E N 0.177 120.386 120.200 0.015 0.000 2.367 140 E HA 0.662 5.014 4.350 0.004 0.000 0.273 140 E C -0.050 176.561 176.600 0.019 0.000 0.903 140 E CA -0.717 55.694 56.400 0.018 0.000 0.764 140 E CB 2.117 31.830 29.700 0.021 0.000 1.252 140 E HN 0.645 nan 8.360 nan 0.000 0.446 141 R N 0.178 120.691 120.500 0.020 0.000 2.807 141 R HA 0.777 5.119 4.340 0.004 0.000 0.276 141 R C -0.797 175.522 176.300 0.031 0.000 0.979 141 R CA -1.017 55.096 56.100 0.022 0.000 0.928 141 R CB 2.145 32.454 30.300 0.016 0.000 1.191 141 R HN 0.483 nan 8.270 nan 0.000 0.471 142 A N 1.719 124.564 122.820 0.041 0.000 2.292 142 A HA 0.549 4.871 4.320 0.004 0.000 0.319 142 A C -0.556 177.062 177.584 0.057 0.000 1.206 142 A CA -0.608 51.465 52.037 0.060 0.000 0.835 142 A CB 1.188 20.247 19.000 0.099 0.000 1.164 142 A HN 0.381 nan 8.150 nan 0.000 0.505 143 V N 4.140 124.083 119.914 0.048 0.000 2.334 143 V HA 0.332 4.454 4.120 0.004 0.000 0.281 143 V C -0.608 175.514 176.094 0.048 0.000 1.016 143 V CA -0.039 62.285 62.300 0.040 0.000 0.832 143 V CB 0.778 32.614 31.823 0.021 0.000 0.999 143 V HN 0.716 nan 8.190 nan 0.000 0.439 144 I N 4.050 124.663 120.570 0.071 0.000 2.339 144 I HA 0.406 4.578 4.170 0.004 0.000 0.290 144 I C 0.401 176.543 176.117 0.042 0.000 0.994 144 I CA 0.256 61.596 61.300 0.067 0.000 1.191 144 I CB 1.967 40.047 38.000 0.133 0.000 1.343 144 I HN 0.486 nan 8.210 nan 0.000 0.458 145 T N 7.445 122.001 114.554 0.004 0.000 2.758 145 T HA 0.574 4.926 4.350 0.004 0.000 0.285 145 T C -0.179 174.497 174.700 -0.040 0.000 0.981 145 T CA -0.467 61.624 62.100 -0.014 0.000 0.965 145 T CB 0.450 69.297 68.868 -0.035 0.000 0.927 145 T HN 0.240 nan 8.240 nan 0.000 0.448 146 L N 3.569 124.799 121.223 0.013 0.000 2.282 146 L HA 0.584 4.927 4.340 0.004 0.000 0.288 146 L C -0.068 176.797 176.870 -0.007 0.000 1.033 146 L CA -0.770 54.105 54.840 0.058 0.000 0.807 146 L CB 1.022 43.247 42.059 0.278 0.000 1.209 146 L HN 0.522 nan 8.230 nan 0.000 0.423 147 D N 2.832 123.096 120.400 -0.226 0.000 2.358 147 D HA 0.506 5.149 4.640 0.004 0.000 0.253 147 D C -0.491 175.762 176.300 -0.078 0.000 1.288 147 D CA -0.141 53.777 54.000 -0.136 0.000 0.950 147 D CB 1.653 42.343 40.800 -0.183 0.000 1.197 147 D HN 0.604 nan 8.370 nan 0.000 0.550 148 G N 1.948 110.820 108.800 0.121 0.000 2.524 148 G HA2 0.466 4.429 3.960 0.004 0.000 0.310 148 G HA3 0.466 4.429 3.960 0.004 0.000 0.310 148 G C -0.695 174.249 174.900 0.075 0.000 1.279 148 G CA -0.878 44.347 45.100 0.209 0.000 0.974 148 G HN 0.314 nan 8.290 nan 0.000 0.484 149 K N 0.290 120.733 120.400 0.071 0.000 2.326 149 K HA 0.264 4.586 4.320 0.004 0.000 0.275 149 K C -0.639 175.972 176.600 0.018 0.000 1.018 149 K CA -0.523 55.792 56.287 0.047 0.000 0.962 149 K CB 0.369 32.891 32.500 0.037 0.000 0.953 149 K HN 0.447 nan 8.250 nan 0.000 0.475 150 Y N 5.620 125.845 120.300 -0.124 0.000 2.436 150 Y HA 0.266 4.818 4.550 0.003 0.000 0.336 150 Y C -1.070 174.804 175.900 -0.043 0.000 1.049 150 Y CA -0.490 57.505 58.100 -0.176 0.000 1.294 150 Y CB 0.336 38.690 38.460 -0.178 0.000 1.179 150 Y HN 0.375 nan 8.280 nan 0.000 0.520 151 L N 9.988 130.910 121.223 -0.503 0.000 2.298 151 L HA 0.438 4.781 4.340 0.004 0.000 0.284 151 L C -2.382 174.018 176.870 -0.783 0.000 1.013 151 L CA -2.148 52.367 54.840 -0.541 0.000 0.824 151 L CB 1.700 43.619 42.059 -0.234 0.000 1.221 151 L HN 0.529 nan 8.230 nan 0.000 0.418 152 P HA 0.122 nan 4.420 nan 0.000 0.278 152 P C -0.476 176.744 177.300 -0.132 0.000 1.238 152 P CA -0.240 62.589 63.100 -0.451 0.000 0.794 152 P CB 1.200 32.778 31.700 -0.204 0.000 0.955 153 T N 3.783 118.335 114.554 -0.002 0.000 2.728 153 T HA 0.267 4.620 4.350 0.004 0.000 0.296 153 T C 0.117 174.856 174.700 0.064 0.000 0.940 153 T CA -0.260 61.863 62.100 0.039 0.000 1.013 153 T CB 0.172 69.072 68.868 0.053 0.000 0.912 153 T HN 0.264 nan 8.240 nan 0.000 0.484 154 K N 3.635 124.084 120.400 0.083 0.000 2.259 154 K HA 0.557 4.879 4.320 0.004 0.000 0.249 154 K C -2.335 174.350 176.600 0.142 0.000 0.942 154 K CA -1.959 54.386 56.287 0.096 0.000 0.816 154 K CB 1.248 33.800 32.500 0.087 0.000 1.155 154 K HN 0.331 nan 8.250 nan 0.000 0.428 155 P HA 0.156 nan 4.420 nan 0.000 0.271 155 P C -0.933 176.441 177.300 0.124 0.000 1.233 155 P CA -0.195 62.911 63.100 0.010 0.000 0.789 155 P CB 0.267 31.942 31.700 -0.042 0.000 0.951 156 F N 0.000 119.949 119.950 -0.002 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 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574