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 3bya_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM AXXXXXXXSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMT 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.006 176.000 0.010 0.000 1.003 3 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 3 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 4 L N 0.999 122.234 121.223 0.021 0.000 2.475 4 L HA 0.457 4.784 4.340 -0.022 0.000 0.250 4 L C 0.870 177.782 176.870 0.071 0.000 1.224 4 L CA -0.188 54.692 54.840 0.067 0.000 0.821 4 L CB 0.626 42.757 42.059 0.120 0.000 1.141 4 L HN 0.616 nan 8.230 nan 0.000 0.494 5 T N -1.233 113.374 114.554 0.088 0.000 2.918 5 T HA 0.046 4.382 4.350 -0.022 0.000 0.283 5 T C 0.936 175.690 174.700 0.089 0.000 1.001 5 T CA -0.362 61.781 62.100 0.072 0.000 1.041 5 T CB 1.292 70.192 68.868 0.055 0.000 1.028 5 T HN 0.723 nan 8.240 nan 0.000 0.511 6 E N 1.244 121.484 120.200 0.067 0.000 2.097 6 E HA -0.220 4.117 4.350 -0.022 0.000 0.196 6 E C 1.807 178.450 176.600 0.072 0.000 1.000 6 E CA 2.021 58.462 56.400 0.069 0.000 0.804 6 E CB -0.036 29.691 29.700 0.046 0.000 0.740 6 E HN 0.805 nan 8.360 nan 0.000 0.454 7 E N 0.122 120.354 120.200 0.054 0.000 2.058 7 E HA -0.312 4.025 4.350 -0.022 0.000 0.194 7 E C 2.133 178.761 176.600 0.047 0.000 0.997 7 E CA 1.752 58.175 56.400 0.039 0.000 0.801 7 E CB -0.080 29.633 29.700 0.022 0.000 0.746 7 E HN 0.375 nan 8.360 nan 0.000 0.450 8 Q N 0.269 120.113 119.800 0.074 0.000 2.079 8 Q HA -0.105 4.221 4.340 -0.022 0.000 0.200 8 Q C 2.380 178.531 176.000 0.251 0.000 0.974 8 Q CA 1.689 57.544 55.803 0.088 0.000 0.840 8 Q CB -0.111 28.737 28.738 0.185 0.000 0.898 8 Q HN 0.405 nan 8.270 nan 0.000 0.430 9 I N 0.712 121.470 120.570 0.312 0.000 2.163 9 I HA -0.320 3.837 4.170 -0.022 0.000 0.243 9 I C 2.417 178.758 176.117 0.373 0.000 1.085 9 I CA 1.062 62.622 61.300 0.433 0.000 1.347 9 I CB -0.451 37.733 38.000 0.307 0.000 1.044 9 I HN 0.199 nan 8.210 nan 0.000 0.408 10 A N 0.272 123.202 122.820 0.182 0.000 1.917 10 A HA -0.269 4.038 4.320 -0.022 0.000 0.219 10 A C 2.229 179.867 177.584 0.090 0.000 1.182 10 A CA 1.941 54.033 52.037 0.092 0.000 0.633 10 A CB -0.667 18.361 19.000 0.046 0.000 0.819 10 A HN 0.473 nan 8.150 nan 0.000 0.448 11 E N -1.314 118.919 120.200 0.055 0.000 2.058 11 E HA -0.187 4.150 4.350 -0.022 0.000 0.194 11 E C 1.691 178.315 176.600 0.039 0.000 0.997 11 E CA 1.423 57.801 56.400 -0.037 0.000 0.801 11 E CB -0.279 29.286 29.700 -0.225 0.000 0.746 11 E HN 0.718 nan 8.360 nan 0.000 0.450 12 F N 1.109 121.230 119.950 0.285 0.000 2.259 12 F HA -0.056 4.459 4.527 -0.020 0.000 0.298 12 F C 2.357 178.475 175.800 0.530 0.000 1.088 12 F CA 0.837 59.114 58.000 0.462 0.000 1.358 12 F CB -0.180 39.108 39.000 0.480 0.000 1.040 12 F HN -0.134 nan 8.300 nan 0.000 0.505 13 K N 0.592 121.292 120.400 0.499 0.000 2.063 13 K HA -0.230 4.076 4.320 -0.022 0.000 0.208 13 K C 1.995 178.655 176.600 0.099 0.000 1.048 13 K CA 1.769 58.044 56.287 -0.020 0.000 0.928 13 K CB -0.145 32.172 32.500 -0.306 0.000 0.713 13 K HN 0.276 nan 8.250 nan 0.000 0.442 14 E N -0.369 119.908 120.200 0.129 0.000 2.058 14 E HA -0.217 4.120 4.350 -0.022 0.000 0.194 14 E C 1.943 178.648 176.600 0.175 0.000 0.997 14 E CA 1.125 57.592 56.400 0.111 0.000 0.801 14 E CB -0.116 29.633 29.700 0.081 0.000 0.746 14 E HN 0.428 nan 8.360 nan 0.000 0.450 15 A N 0.949 123.937 122.820 0.280 0.000 1.858 15 A HA -0.216 4.091 4.320 -0.022 0.000 0.216 15 A C 2.005 179.804 177.584 0.358 0.000 1.190 15 A CA 1.348 53.633 52.037 0.414 0.000 0.617 15 A CB -0.937 18.453 19.000 0.650 0.000 0.827 15 A HN 0.380 nan 8.150 nan 0.000 0.443 16 F N 2.040 121.892 119.950 -0.163 0.000 2.120 16 F HA -0.255 4.259 4.527 -0.023 0.000 0.300 16 F C 2.742 178.481 175.800 -0.102 0.000 1.095 16 F CA 2.170 59.802 58.000 -0.613 0.000 1.249 16 F CB -0.212 38.437 39.000 -0.587 0.000 0.995 16 F HN 0.333 nan 8.300 nan 0.000 0.480 17 S N 0.243 116.020 115.700 0.128 0.000 2.442 17 S HA -0.183 4.273 4.470 -0.022 0.000 0.236 17 S C 2.021 176.619 174.600 -0.004 0.000 1.007 17 S CA 1.293 59.523 58.200 0.049 0.000 0.965 17 S CB -1.079 62.158 63.200 0.062 0.000 0.773 17 S HN 0.529 nan 8.310 nan 0.000 0.504 18 L N -0.903 120.342 121.223 0.037 0.000 2.141 18 L HA 0.012 4.339 4.340 -0.022 0.000 0.209 18 L C 2.146 178.887 176.870 -0.215 0.000 1.094 18 L CA 1.267 56.055 54.840 -0.087 0.000 0.763 18 L CB -0.498 41.477 42.059 -0.139 0.000 0.908 18 L HN 0.311 nan 8.230 nan 0.000 0.437 19 F N -0.622 119.224 119.950 -0.174 0.000 2.220 19 F HA -0.031 4.483 4.527 -0.021 0.000 0.290 19 F C 1.329 176.974 175.800 -0.258 0.000 1.080 19 F CA 0.055 57.935 58.000 -0.199 0.000 1.318 19 F CB -0.281 38.579 39.000 -0.233 0.000 1.063 19 F HN -0.067 nan 8.300 nan 0.000 0.498 20 D N 1.251 121.525 120.400 -0.210 0.000 2.541 20 D HA 0.003 4.630 4.640 -0.022 0.000 0.231 20 D C 1.200 177.454 176.300 -0.077 0.000 1.163 20 D CA 0.211 54.095 54.000 -0.193 0.000 1.077 20 D CB 0.134 40.773 40.800 -0.267 0.000 1.110 20 D HN -0.087 nan 8.370 nan 0.000 0.499 21 K N 1.572 121.941 120.400 -0.052 0.000 2.147 21 K HA -0.128 4.178 4.320 -0.022 0.000 0.205 21 K C 1.005 177.593 176.600 -0.020 0.000 1.049 21 K CA 0.999 57.264 56.287 -0.037 0.000 0.936 21 K CB -0.063 32.417 32.500 -0.034 0.000 0.722 21 K HN 0.526 nan 8.250 nan 0.000 0.446 22 D N -0.966 119.428 120.400 -0.011 0.000 2.339 22 D HA 0.063 4.690 4.640 -0.022 0.000 0.217 22 D C 1.008 177.313 176.300 0.009 0.000 1.050 22 D CA 0.546 54.546 54.000 0.000 0.000 0.856 22 D CB -0.145 40.658 40.800 0.005 0.000 0.922 22 D HN 0.181 nan 8.370 nan 0.000 0.518 23 G N 2.055 110.863 108.800 0.012 0.000 2.187 23 G HA2 -0.340 3.607 3.960 -0.022 0.000 0.261 23 G HA3 -0.340 3.607 3.960 -0.022 0.000 0.261 23 G C 0.540 175.467 174.900 0.045 0.000 1.000 23 G CA 0.645 45.762 45.100 0.029 0.000 0.718 23 G HN 0.585 nan 8.290 nan 0.000 0.519 24 D N -0.310 120.120 120.400 0.051 0.000 2.319 24 D HA 0.343 4.970 4.640 -0.022 0.000 0.230 24 D C 1.718 178.072 176.300 0.091 0.000 1.094 24 D CA 0.375 54.409 54.000 0.056 0.000 0.856 24 D CB -0.662 40.163 40.800 0.043 0.000 0.915 24 D HN 1.493 nan 8.370 nan 0.000 0.517 25 G N 0.295 109.185 108.800 0.148 0.000 2.148 25 G HA2 -0.244 3.703 3.960 -0.022 0.000 0.254 25 G HA3 -0.244 3.703 3.960 -0.022 0.000 0.254 25 G C 0.326 175.424 174.900 0.331 0.000 0.981 25 G CA 0.741 45.984 45.100 0.239 0.000 0.670 25 G HN 0.932 nan 8.290 nan 0.000 0.528 26 T N -1.808 112.891 114.554 0.242 0.000 2.916 26 T HA 0.711 5.048 4.350 -0.022 0.000 0.298 26 T C -0.318 174.432 174.700 0.084 0.000 1.031 26 T CA -0.897 61.330 62.100 0.212 0.000 0.993 26 T CB 2.240 71.185 68.868 0.129 0.000 1.045 26 T HN 0.545 nan 8.240 nan 0.000 0.454 27 I N 3.995 124.597 120.570 0.054 0.000 2.315 27 I HA 0.365 4.521 4.170 -0.022 0.000 0.291 27 I C 1.166 177.301 176.117 0.031 0.000 1.006 27 I CA -0.572 60.707 61.300 -0.034 0.000 1.265 27 I CB 1.528 39.460 38.000 -0.112 0.000 1.387 27 I HN 0.926 nan 8.210 nan 0.000 0.475 28 T N 0.134 114.705 114.554 0.029 0.000 2.927 28 T HA 0.182 4.519 4.350 -0.022 0.000 0.281 28 T C 1.406 176.131 174.700 0.042 0.000 0.998 28 T CA -0.118 62.004 62.100 0.036 0.000 1.019 28 T CB 1.481 70.366 68.868 0.029 0.000 1.061 28 T HN 0.733 nan 8.240 nan 0.000 0.518 29 T N -0.587 113.991 114.554 0.039 0.000 2.737 29 T HA -0.165 4.171 4.350 -0.022 0.000 0.269 29 T C 1.615 176.338 174.700 0.038 0.000 1.040 29 T CA 1.145 63.269 62.100 0.040 0.000 1.142 29 T CB -0.550 68.337 68.868 0.032 0.000 0.861 29 T HN 0.707 nan 8.240 nan 0.000 0.456 30 K N 0.974 121.391 120.400 0.030 0.000 2.057 30 K HA -0.027 4.279 4.320 -0.022 0.000 0.206 30 K C 2.602 179.216 176.600 0.024 0.000 1.050 30 K CA 1.507 57.807 56.287 0.022 0.000 0.935 30 K CB -0.124 32.385 32.500 0.016 0.000 0.715 30 K HN 0.539 nan 8.250 nan 0.000 0.439 31 E N 0.834 121.052 120.200 0.029 0.000 2.072 31 E HA -0.183 4.154 4.350 -0.022 0.000 0.191 31 E C 1.953 178.592 176.600 0.066 0.000 0.985 31 E CA 0.730 57.148 56.400 0.031 0.000 0.801 31 E CB -0.031 29.683 29.700 0.024 0.000 0.750 31 E HN 0.070 nan 8.360 nan 0.000 0.452 32 L N 0.673 121.959 121.223 0.105 0.000 2.046 32 L HA -0.046 4.281 4.340 -0.022 0.000 0.208 32 L C 2.139 179.068 176.870 0.099 0.000 1.077 32 L CA 2.140 57.077 54.840 0.163 0.000 0.747 32 L CB -0.904 41.245 42.059 0.149 0.000 0.896 32 L HN 0.102 nan 8.230 nan 0.000 0.432 33 G N -1.896 106.940 108.800 0.059 0.000 2.418 33 G HA2 -0.266 3.681 3.960 -0.022 0.000 0.217 33 G HA3 -0.266 3.681 3.960 -0.022 0.000 0.217 33 G C 1.471 176.381 174.900 0.016 0.000 1.158 33 G CA 1.197 46.318 45.100 0.035 0.000 0.771 33 G HN 0.417 nan 8.290 nan 0.000 0.545 34 T N 0.734 115.291 114.554 0.006 0.000 2.684 34 T HA -0.129 4.207 4.350 -0.022 0.000 0.267 34 T C 2.571 177.246 174.700 -0.041 0.000 1.036 34 T CA 1.327 63.416 62.100 -0.018 0.000 1.148 34 T CB -0.305 68.550 68.868 -0.022 0.000 0.863 34 T HN 0.056 nan 8.240 nan 0.000 0.436 35 V N 1.735 121.618 119.914 -0.052 0.000 2.287 35 V HA -0.199 3.908 4.120 -0.022 0.000 0.248 35 V C 2.592 178.646 176.094 -0.067 0.000 1.053 35 V CA 1.493 63.721 62.300 -0.120 0.000 1.027 35 V CB -0.521 31.162 31.823 -0.234 0.000 0.646 35 V HN 0.459 nan 8.190 nan 0.000 0.447 36 M N -0.735 118.862 119.600 -0.005 0.000 2.132 36 M HA -0.098 4.369 4.480 -0.022 0.000 0.263 36 M C 2.312 178.604 176.300 -0.014 0.000 1.065 36 M CA 1.615 56.922 55.300 0.011 0.000 1.122 36 M CB -1.171 31.455 32.600 0.044 0.000 1.365 36 M HN 0.279 nan 8.290 nan 0.000 0.411 37 R N 0.273 120.763 120.500 -0.017 0.000 2.115 37 R HA -0.086 4.241 4.340 -0.022 0.000 0.230 37 R C 2.333 178.609 176.300 -0.041 0.000 1.111 37 R CA 1.715 57.801 56.100 -0.024 0.000 0.976 37 R CB -0.427 29.862 30.300 -0.019 0.000 0.870 37 R HN 0.496 nan 8.270 nan 0.000 0.445 38 S N 0.488 116.156 115.700 -0.054 0.000 2.469 38 S HA -0.054 4.403 4.470 -0.022 0.000 0.238 38 S C 1.607 176.156 174.600 -0.084 0.000 0.998 38 S CA 0.829 58.988 58.200 -0.068 0.000 0.957 38 S CB -0.102 63.050 63.200 -0.080 0.000 0.764 38 S HN 0.261 nan 8.310 nan 0.000 0.514 39 L N 0.705 121.877 121.223 -0.085 0.000 2.667 39 L HA 0.414 4.740 4.340 -0.022 0.000 0.232 39 L C 1.635 178.453 176.870 -0.088 0.000 1.138 39 L CA 0.222 54.996 54.840 -0.110 0.000 0.921 39 L CB -0.160 41.840 42.059 -0.098 0.000 1.180 39 L HN 0.534 nan 8.230 nan 0.000 0.487 40 G N -0.568 108.195 108.800 -0.063 0.000 2.143 40 G HA2 -0.207 3.740 3.960 -0.022 0.000 0.249 40 G HA3 -0.207 3.740 3.960 -0.022 0.000 0.249 40 G C 0.192 175.074 174.900 -0.029 0.000 0.981 40 G CA -0.173 44.898 45.100 -0.048 0.000 0.665 40 G HN 0.304 nan 8.290 nan 0.000 0.528 41 Q N -0.011 119.776 119.800 -0.021 0.000 2.204 41 Q HA 0.523 4.849 4.340 -0.022 0.000 0.254 41 Q C 0.066 176.065 176.000 -0.001 0.000 0.981 41 Q CA -0.740 55.060 55.803 -0.004 0.000 0.897 41 Q CB 1.057 29.801 28.738 0.009 0.000 1.273 41 Q HN 0.400 nan 8.270 nan 0.000 0.464 42 N N 1.266 119.969 118.700 0.005 0.000 2.711 42 N HA 0.190 4.917 4.740 -0.022 0.000 0.263 42 N C -2.401 173.116 175.510 0.012 0.000 1.667 42 N CA -0.933 52.121 53.050 0.006 0.000 0.785 42 N CB 0.987 39.475 38.487 0.002 0.000 1.231 42 N HN 0.323 nan 8.380 nan 0.000 0.503 43 P HA 0.072 nan 4.420 nan 0.000 0.271 43 P C 0.231 177.542 177.300 0.018 0.000 1.218 43 P CA 0.090 63.203 63.100 0.021 0.000 0.780 43 P CB 0.889 32.607 31.700 0.030 0.000 0.901 44 T N -1.294 113.270 114.554 0.017 0.000 2.828 44 T HA 0.051 4.388 4.350 -0.022 0.000 0.290 44 T C 1.501 176.211 174.700 0.017 0.000 1.019 44 T CA -0.532 61.577 62.100 0.014 0.000 1.031 44 T CB 0.704 69.579 68.868 0.013 0.000 1.001 44 T HN 0.557 nan 8.240 nan 0.000 0.531 45 E N 1.526 121.735 120.200 0.015 0.000 2.086 45 E HA -0.277 4.059 4.350 -0.022 0.000 0.200 45 E C 2.137 178.747 176.600 0.017 0.000 1.012 45 E CA 1.981 58.390 56.400 0.016 0.000 0.812 45 E CB -1.256 28.452 29.700 0.013 0.000 0.743 45 E HN 0.809 nan 8.360 nan 0.000 0.453 46 A N 1.430 124.258 122.820 0.015 0.000 1.898 46 A HA -0.176 4.131 4.320 -0.022 0.000 0.216 46 A C 2.122 179.716 177.584 0.016 0.000 1.181 46 A CA 1.552 53.598 52.037 0.014 0.000 0.620 46 A CB -0.491 18.516 19.000 0.012 0.000 0.819 46 A HN 0.383 nan 8.150 nan 0.000 0.442 47 E N -0.088 120.122 120.200 0.018 0.000 2.106 47 E HA -0.117 4.219 4.350 -0.022 0.000 0.192 47 E C 1.895 178.510 176.600 0.026 0.000 0.984 47 E CA 0.999 57.411 56.400 0.021 0.000 0.806 47 E CB -0.285 29.428 29.700 0.022 0.000 0.750 47 E HN 0.617 nan 8.360 nan 0.000 0.458 48 L N 0.986 122.225 121.223 0.028 0.000 2.046 48 L HA -0.244 4.083 4.340 -0.022 0.000 0.208 48 L C 2.576 179.464 176.870 0.030 0.000 1.077 48 L CA 1.291 56.151 54.840 0.034 0.000 0.747 48 L CB -0.427 41.653 42.059 0.036 0.000 0.896 48 L HN 0.157 nan 8.230 nan 0.000 0.432 49 Q N -0.199 119.616 119.800 0.024 0.000 2.096 49 Q HA -0.234 4.093 4.340 -0.022 0.000 0.204 49 Q C 1.782 177.793 176.000 0.018 0.000 0.982 49 Q CA 1.629 57.445 55.803 0.021 0.000 0.850 49 Q CB -0.227 28.521 28.738 0.018 0.000 0.901 49 Q HN 0.513 nan 8.270 nan 0.000 0.422 50 D N 0.452 120.862 120.400 0.017 0.000 2.097 50 D HA -0.121 4.506 4.640 -0.022 0.000 0.195 50 D C 1.883 178.190 176.300 0.013 0.000 0.989 50 D CA 1.209 55.217 54.000 0.013 0.000 0.827 50 D CB -0.152 40.656 40.800 0.013 0.000 0.966 50 D HN 0.230 nan 8.370 nan 0.000 0.456 51 M N -0.027 119.584 119.600 0.019 0.000 2.159 51 M HA -0.104 4.363 4.480 -0.022 0.000 0.263 51 M C 2.238 178.545 176.300 0.012 0.000 1.063 51 M CA 1.030 56.340 55.300 0.018 0.000 1.110 51 M CB -0.068 32.551 32.600 0.032 0.000 1.374 51 M HN 0.011 nan 8.290 nan 0.000 0.411 52 I N 0.028 120.610 120.570 0.019 0.000 2.252 52 I HA -0.302 3.855 4.170 -0.022 0.000 0.245 52 I C 2.373 178.497 176.117 0.012 0.000 1.102 52 I CA 1.251 62.563 61.300 0.020 0.000 1.385 52 I CB -0.782 37.236 38.000 0.030 0.000 1.064 52 I HN 0.515 nan 8.210 nan 0.000 0.414 53 N N 1.285 119.991 118.700 0.010 0.000 2.137 53 N HA -0.266 4.460 4.740 -0.022 0.000 0.190 53 N C 1.680 177.188 175.510 -0.002 0.000 1.017 53 N CA 1.501 54.555 53.050 0.006 0.000 0.859 53 N CB 0.004 38.495 38.487 0.006 0.000 1.002 53 N HN 0.397 nan 8.380 nan 0.000 0.428 54 E N -0.203 119.993 120.200 -0.006 0.000 2.204 54 E HA -0.138 4.199 4.350 -0.022 0.000 0.195 54 E C 1.702 178.286 176.600 -0.026 0.000 0.990 54 E CA 1.265 57.655 56.400 -0.016 0.000 0.821 54 E CB 0.214 29.903 29.700 -0.019 0.000 0.750 54 E HN 0.482 nan 8.360 nan 0.000 0.477 55 V N -2.211 117.687 119.914 -0.025 0.000 3.528 55 V HA 0.158 4.265 4.120 -0.022 0.000 0.294 55 V C 0.065 176.149 176.094 -0.018 0.000 1.404 55 V CA -0.310 61.968 62.300 -0.036 0.000 1.065 55 V CB 0.502 32.294 31.823 -0.052 0.000 0.904 55 V HN -0.088 nan 8.190 nan 0.000 0.435 56 D N 1.356 121.754 120.400 -0.004 0.000 2.339 56 D HA 0.626 5.252 4.640 -0.022 0.000 0.241 56 D C 1.085 177.386 176.300 0.001 0.000 1.183 56 D CA 0.686 54.690 54.000 0.008 0.000 0.859 56 D CB 1.779 42.589 40.800 0.016 0.000 1.067 56 D HN 0.272 nan 8.370 nan 0.000 0.484 57 A N 3.841 126.661 122.820 -0.000 0.000 1.874 57 A HA -0.101 4.206 4.320 -0.022 0.000 0.214 57 A C 1.452 179.035 177.584 -0.002 0.000 1.189 57 A CA 1.177 53.209 52.037 -0.008 0.000 0.615 57 A CB -0.131 18.860 19.000 -0.015 0.000 0.830 57 A HN 0.639 nan 8.150 nan 0.000 0.443 58 D N -1.789 118.614 120.400 0.006 0.000 2.339 58 D HA 0.282 4.909 4.640 -0.022 0.000 0.217 58 D C 1.069 177.375 176.300 0.011 0.000 1.050 58 D CA 0.620 54.625 54.000 0.008 0.000 0.856 58 D CB -0.713 40.094 40.800 0.012 0.000 0.922 58 D HN 0.723 nan 8.370 nan 0.000 0.518 59 G N 1.983 110.790 108.800 0.012 0.000 2.249 59 G HA2 -0.355 3.592 3.960 -0.022 0.000 0.273 59 G HA3 -0.355 3.592 3.960 -0.022 0.000 0.273 59 G C 0.624 175.533 174.900 0.016 0.000 1.036 59 G CA 0.520 45.627 45.100 0.012 0.000 0.824 59 G HN 0.573 nan 8.290 nan 0.000 0.504 60 N N -0.333 118.380 118.700 0.021 0.000 2.236 60 N HA 0.359 5.085 4.740 -0.022 0.000 0.196 60 N C 1.636 177.163 175.510 0.028 0.000 1.114 60 N CA 0.809 53.873 53.050 0.024 0.000 0.859 60 N CB 0.113 38.617 38.487 0.028 0.000 0.982 60 N HN 1.543 nan 8.380 nan 0.000 0.493 61 G N -0.381 108.436 108.800 0.028 0.000 2.213 61 G HA2 -0.244 3.703 3.960 -0.022 0.000 0.236 61 G HA3 -0.244 3.703 3.960 -0.022 0.000 0.236 61 G C 0.061 174.984 174.900 0.038 0.000 0.991 61 G CA 0.477 45.594 45.100 0.029 0.000 0.629 61 G HN 0.896 nan 8.290 nan 0.000 0.517 62 T N -1.373 113.210 114.554 0.048 0.000 2.896 62 T HA 0.726 5.062 4.350 -0.022 0.000 0.297 62 T C -0.362 174.391 174.700 0.088 0.000 1.108 62 T CA -0.776 61.363 62.100 0.065 0.000 1.004 62 T CB 2.291 71.201 68.868 0.070 0.000 1.159 62 T HN 0.666 nan 8.240 nan 0.000 0.499 63 I N 3.324 123.965 120.570 0.120 0.000 2.304 63 I HA 0.334 4.491 4.170 -0.022 0.000 0.291 63 I C 0.290 176.601 176.117 0.323 0.000 1.018 63 I CA -0.725 60.688 61.300 0.188 0.000 1.260 63 I CB 0.636 38.755 38.000 0.197 0.000 1.390 63 I HN 0.758 nan 8.210 nan 0.000 0.475 64 D N 5.380 125.934 120.400 0.257 0.000 2.511 64 D HA 0.060 4.687 4.640 -0.022 0.000 0.276 64 D C 0.757 177.136 176.300 0.133 0.000 1.220 64 D CA -0.452 53.697 54.000 0.248 0.000 1.077 64 D CB 0.597 41.466 40.800 0.115 0.000 1.126 64 D HN 0.368 nan 8.370 nan 0.000 0.583 65 F N 0.337 120.055 119.950 -0.386 0.000 2.163 65 F HA 0.116 4.629 4.527 -0.023 0.000 0.297 65 F C -1.148 174.540 175.800 -0.187 0.000 1.094 65 F CA 0.429 58.040 58.000 -0.649 0.000 1.290 65 F CB -1.283 37.186 39.000 -0.885 0.000 1.017 65 F HN 0.222 nan 8.300 nan 0.000 0.483 66 P HA -0.192 nan 4.420 nan 0.000 0.215 66 P C 1.155 178.330 177.300 -0.209 0.000 1.153 66 P CA 2.209 65.151 63.100 -0.264 0.000 0.853 66 P CB -0.083 31.547 31.700 -0.118 0.000 0.788 67 E N -1.756 118.391 120.200 -0.089 0.000 2.106 67 E HA -0.168 4.169 4.350 -0.022 0.000 0.192 67 E C 1.787 178.360 176.600 -0.045 0.000 0.984 67 E CA 0.612 56.983 56.400 -0.050 0.000 0.806 67 E CB -0.697 29.014 29.700 0.017 0.000 0.750 67 E HN 0.199 nan 8.360 nan 0.000 0.458 68 F N 1.555 121.425 119.950 -0.134 0.000 2.091 68 F HA -0.233 4.280 4.527 -0.024 0.000 0.299 68 F C 1.820 177.448 175.800 -0.286 0.000 1.103 68 F CA 1.452 59.382 58.000 -0.117 0.000 1.228 68 F CB -0.045 39.036 39.000 0.136 0.000 0.984 68 F HN -0.072 nan 8.300 nan 0.000 0.477 69 L N -1.077 119.924 121.223 -0.371 0.000 2.027 69 L HA -0.211 4.116 4.340 -0.022 0.000 0.206 69 L C 2.417 178.993 176.870 -0.490 0.000 1.074 69 L CA 1.694 56.174 54.840 -0.600 0.000 0.745 69 L CB -1.314 40.360 42.059 -0.642 0.000 0.898 69 L HN 0.077 nan 8.230 nan 0.000 0.433 70 T N -0.017 114.334 114.554 -0.337 0.000 2.699 70 T HA -0.311 4.026 4.350 -0.022 0.000 0.268 70 T C 1.861 176.414 174.700 -0.246 0.000 1.036 70 T CA 1.946 63.897 62.100 -0.247 0.000 1.147 70 T CB -0.231 68.534 68.868 -0.172 0.000 0.862 70 T HN 0.313 nan 8.240 nan 0.000 0.446 71 M N 0.330 119.765 119.600 -0.275 0.000 2.202 71 M HA -0.069 4.398 4.480 -0.022 0.000 0.262 71 M C 1.501 177.638 176.300 -0.273 0.000 1.063 71 M CA 1.577 56.723 55.300 -0.256 0.000 1.097 71 M CB -0.206 32.216 32.600 -0.296 0.000 1.382 71 M HN 0.159 nan 8.290 nan 0.000 0.413 72 M N 0.833 120.211 119.600 -0.371 0.000 2.659 72 M HA 0.134 4.600 4.480 -0.022 0.000 0.243 72 M C 1.174 177.358 176.300 -0.193 0.000 1.111 72 M CA 0.390 55.510 55.300 -0.300 0.000 1.070 72 M CB -1.805 30.542 32.600 -0.422 0.000 1.525 72 M HN 0.345 nan 8.290 nan 0.000 0.517 82 E N 0.741 120.988 120.200 0.079 0.000 2.038 82 E HA -0.252 4.084 4.350 -0.022 0.000 0.195 82 E C 1.551 178.230 176.600 0.132 0.000 1.000 82 E CA 2.012 58.483 56.400 0.119 0.000 0.803 82 E CB -0.286 29.470 29.700 0.093 0.000 0.750 82 E HN 0.662 nan 8.360 nan 0.000 0.448 83 E N 0.792 121.044 120.200 0.087 0.000 2.153 83 E HA -0.198 4.139 4.350 -0.022 0.000 0.194 83 E C 1.731 178.395 176.600 0.108 0.000 0.988 83 E CA 1.672 58.118 56.400 0.077 0.000 0.811 83 E CB -0.067 29.663 29.700 0.049 0.000 0.746 83 E HN 0.406 nan 8.360 nan 0.000 0.466 84 E N -0.197 120.070 120.200 0.111 0.000 2.077 84 E HA -0.157 4.180 4.350 -0.022 0.000 0.193 84 E C 2.155 178.878 176.600 0.205 0.000 0.989 84 E CA 1.380 57.859 56.400 0.131 0.000 0.800 84 E CB -0.158 29.603 29.700 0.102 0.000 0.746 84 E HN 0.390 nan 8.360 nan 0.000 0.452 85 I N 0.644 121.358 120.570 0.241 0.000 2.286 85 I HA -0.210 3.947 4.170 -0.022 0.000 0.245 85 I C 2.452 178.890 176.117 0.535 0.000 1.104 85 I CA 0.626 62.158 61.300 0.386 0.000 1.397 85 I CB -0.200 37.976 38.000 0.293 0.000 1.072 85 I HN 0.019 nan 8.210 nan 0.000 0.417 86 R N 1.179 121.916 120.500 0.395 0.000 2.083 86 R HA -0.198 4.128 4.340 -0.022 0.000 0.237 86 R C 2.044 178.478 176.300 0.223 0.000 1.137 86 R CA 1.611 57.852 56.100 0.235 0.000 0.951 86 R CB -0.714 29.589 30.300 0.005 0.000 0.851 86 R HN 0.523 nan 8.270 nan 0.000 0.434 87 E N 0.381 120.692 120.200 0.185 0.000 2.110 87 E HA -0.132 4.205 4.350 -0.022 0.000 0.193 87 E C 1.995 178.703 176.600 0.180 0.000 0.988 87 E CA 1.185 57.670 56.400 0.142 0.000 0.804 87 E CB -0.107 29.658 29.700 0.108 0.000 0.745 87 E HN 0.351 nan 8.360 nan 0.000 0.458 88 A N 0.846 123.839 122.820 0.289 0.000 1.929 88 A HA -0.143 4.164 4.320 -0.022 0.000 0.216 88 A C 1.936 179.732 177.584 0.354 0.000 1.176 88 A CA 0.748 53.007 52.037 0.371 0.000 0.628 88 A CB -0.617 18.706 19.000 0.538 0.000 0.816 88 A HN 0.322 nan 8.150 nan 0.000 0.444 89 F N 0.805 120.774 119.950 0.032 0.000 2.171 89 F HA -0.144 4.371 4.527 -0.020 0.000 0.300 89 F C 2.324 178.048 175.800 -0.127 0.000 1.090 89 F CA 1.704 59.425 58.000 -0.465 0.000 1.293 89 F CB -0.123 38.631 39.000 -0.409 0.000 1.013 89 F HN 0.104 nan 8.300 nan 0.000 0.486 90 R N -0.355 120.166 120.500 0.035 0.000 2.148 90 R HA -0.098 4.229 4.340 -0.022 0.000 0.227 90 R C 2.117 178.355 176.300 -0.103 0.000 1.103 90 R CA 1.244 57.320 56.100 -0.040 0.000 0.983 90 R CB -0.567 29.750 30.300 0.030 0.000 0.874 90 R HN 0.262 nan 8.270 nan 0.000 0.451 91 V N 0.413 120.269 119.914 -0.098 0.000 2.295 91 V HA -0.247 3.859 4.120 -0.022 0.000 0.246 91 V C 1.827 177.735 176.094 -0.310 0.000 1.049 91 V CA 1.840 64.014 62.300 -0.210 0.000 1.024 91 V CB -0.460 31.192 31.823 -0.283 0.000 0.648 91 V HN 0.153 nan 8.190 nan 0.000 0.447 92 F N -0.064 119.756 119.950 -0.218 0.000 2.187 92 F HA 0.053 4.562 4.527 -0.029 0.000 0.295 92 F C 1.440 177.051 175.800 -0.314 0.000 1.091 92 F CA 1.014 58.868 58.000 -0.244 0.000 1.308 92 F CB -0.198 38.620 39.000 -0.303 0.000 1.030 92 F HN 0.122 nan 8.300 nan 0.000 0.487 93 D N 0.799 121.003 120.400 -0.326 0.000 2.551 93 D HA 0.030 4.657 4.640 -0.022 0.000 0.223 93 D C 1.079 177.294 176.300 -0.141 0.000 1.144 93 D CA 0.267 54.073 54.000 -0.325 0.000 1.025 93 D CB -0.054 40.384 40.800 -0.603 0.000 1.085 93 D HN 0.120 nan 8.370 nan 0.000 0.506 94 K N 0.681 121.038 120.400 -0.072 0.000 2.211 94 K HA -0.110 4.197 4.320 -0.022 0.000 0.203 94 K C 0.958 177.550 176.600 -0.014 0.000 1.050 94 K CA 1.170 57.436 56.287 -0.035 0.000 0.945 94 K CB 0.251 32.748 32.500 -0.004 0.000 0.732 94 K HN 0.405 nan 8.250 nan 0.000 0.451 95 D N -0.976 119.424 120.400 0.000 0.000 2.339 95 D HA 0.025 4.652 4.640 -0.022 0.000 0.217 95 D C 0.944 177.255 176.300 0.019 0.000 1.050 95 D CA 0.495 54.504 54.000 0.015 0.000 0.856 95 D CB 0.086 40.904 40.800 0.030 0.000 0.922 95 D HN 0.173 nan 8.370 nan 0.000 0.518 96 G N 2.087 110.891 108.800 0.007 0.000 2.203 96 G HA2 -0.408 3.539 3.960 -0.022 0.000 0.263 96 G HA3 -0.408 3.539 3.960 -0.022 0.000 0.263 96 G C 0.858 175.790 174.900 0.053 0.000 1.012 96 G CA 0.622 45.735 45.100 0.022 0.000 0.749 96 G HN 0.595 nan 8.290 nan 0.000 0.512 97 N N 0.370 119.117 118.700 0.078 0.000 2.461 97 N HA 0.286 5.012 4.740 -0.022 0.000 0.188 97 N C 1.676 177.282 175.510 0.161 0.000 1.134 97 N CA 1.104 54.231 53.050 0.128 0.000 0.878 97 N CB -0.358 38.222 38.487 0.155 0.000 0.972 97 N HN 1.638 nan 8.380 nan 0.000 0.456 98 G N -1.195 107.672 108.800 0.111 0.000 2.175 98 G HA2 -0.245 3.701 3.960 -0.022 0.000 0.244 98 G HA3 -0.245 3.701 3.960 -0.022 0.000 0.244 98 G C -0.678 174.101 174.900 -0.202 0.000 0.982 98 G CA 0.321 45.415 45.100 -0.010 0.000 0.641 98 G HN 0.427 nan 8.290 nan 0.000 0.527 99 Y N -0.558 119.876 120.300 0.224 0.000 2.433 99 Y HA 0.620 5.161 4.550 -0.014 0.000 0.337 99 Y C 0.413 176.333 175.900 0.034 0.000 1.026 99 Y CA -1.178 57.028 58.100 0.176 0.000 1.037 99 Y CB 1.420 39.938 38.460 0.097 0.000 1.245 99 Y HN 0.093 nan 8.280 nan 0.000 0.443 100 I N 3.578 124.222 120.570 0.124 0.000 2.301 100 I HA 0.226 4.382 4.170 -0.022 0.000 0.292 100 I C 0.327 176.476 176.117 0.053 0.000 1.046 100 I CA -0.316 60.972 61.300 -0.021 0.000 1.282 100 I CB 0.613 38.536 38.000 -0.129 0.000 1.409 100 I HN 0.643 nan 8.210 nan 0.000 0.484 101 S N 4.867 120.585 115.700 0.029 0.000 2.632 101 S HA 0.428 4.885 4.470 -0.022 0.000 0.267 101 S C 1.314 175.898 174.600 -0.027 0.000 1.276 101 S CA -0.205 58.000 58.200 0.008 0.000 0.998 101 S CB 1.755 64.952 63.200 -0.004 0.000 0.953 101 S HN 0.692 nan 8.310 nan 0.000 0.547 102 A N 1.903 124.703 122.820 -0.033 0.000 1.917 102 A HA 0.056 4.362 4.320 -0.022 0.000 0.219 102 A C 2.403 179.919 177.584 -0.114 0.000 1.182 102 A CA 2.058 54.064 52.037 -0.051 0.000 0.633 102 A CB -1.735 17.243 19.000 -0.037 0.000 0.819 102 A HN 1.383 nan 8.150 nan 0.000 0.448 103 A N -0.429 122.298 122.820 -0.156 0.000 1.877 103 A HA -0.181 4.126 4.320 -0.022 0.000 0.216 103 A C 1.935 179.129 177.584 -0.650 0.000 1.186 103 A CA 1.718 53.543 52.037 -0.354 0.000 0.620 103 A CB -0.559 18.318 19.000 -0.205 0.000 0.822 103 A HN 0.636 nan 8.150 nan 0.000 0.443 104 E N -0.856 119.168 120.200 -0.293 0.000 2.077 104 E HA -0.195 4.141 4.350 -0.022 0.000 0.193 104 E C 1.941 178.514 176.600 -0.045 0.000 0.989 104 E CA 1.230 57.545 56.400 -0.141 0.000 0.800 104 E CB -0.241 29.447 29.700 -0.020 0.000 0.746 104 E HN 0.477 nan 8.360 nan 0.000 0.452 105 L N 1.328 122.545 121.223 -0.009 0.000 2.046 105 L HA -0.182 4.145 4.340 -0.022 0.000 0.208 105 L C 2.332 179.228 176.870 0.043 0.000 1.077 105 L CA 1.754 56.649 54.840 0.091 0.000 0.747 105 L CB -0.391 41.693 42.059 0.042 0.000 0.896 105 L HN -0.056 nan 8.230 nan 0.000 0.432 106 R N -1.392 119.067 120.500 -0.069 0.000 2.096 106 R HA -0.222 4.105 4.340 -0.022 0.000 0.240 106 R C 2.316 178.639 176.300 0.040 0.000 1.139 106 R CA 2.169 58.242 56.100 -0.044 0.000 0.952 106 R CB -0.492 29.744 30.300 -0.107 0.000 0.854 106 R HN 0.613 nan 8.270 nan 0.000 0.436 107 H N -1.077 118.009 119.070 0.027 0.000 2.319 107 H HA -0.127 4.430 4.556 0.001 0.000 0.299 107 H C 2.160 177.485 175.328 -0.006 0.000 1.092 107 H CA 1.402 57.453 56.048 0.005 0.000 1.302 107 H CB 0.040 29.799 29.762 -0.005 0.000 1.373 107 H HN 0.043 nan 8.280 nan 0.000 0.497 108 V N 0.888 120.873 119.914 0.119 0.000 2.358 108 V HA -0.257 3.850 4.120 -0.022 0.000 0.246 108 V C 2.304 178.419 176.094 0.035 0.000 1.047 108 V CA 1.371 63.687 62.300 0.027 0.000 1.035 108 V CB -0.267 31.540 31.823 -0.026 0.000 0.658 108 V HN 0.424 nan 8.190 nan 0.000 0.452 109 M N -0.515 119.131 119.600 0.076 0.000 2.175 109 M HA -0.109 4.358 4.480 -0.022 0.000 0.264 109 M C 2.279 178.597 176.300 0.029 0.000 1.063 109 M CA 1.710 57.044 55.300 0.057 0.000 1.119 109 M CB -1.761 30.881 32.600 0.071 0.000 1.377 109 M HN 0.352 nan 8.290 nan 0.000 0.415 110 T N 0.823 115.404 114.554 0.045 0.000 2.746 110 T HA -0.141 4.196 4.350 -0.022 0.000 0.267 110 T C 1.721 176.424 174.700 0.005 0.000 1.039 110 T CA 1.712 63.832 62.100 0.032 0.000 1.142 110 T CB -0.360 68.544 68.868 0.059 0.000 0.866 110 T HN 0.309 nan 8.240 nan 0.000 0.444 111 N N 0.634 119.334 118.700 0.000 0.000 2.381 111 N HA 0.064 4.791 4.740 -0.022 0.000 0.182 111 N C 1.452 176.933 175.510 -0.047 0.000 1.025 111 N CA 0.544 53.577 53.050 -0.027 0.000 0.888 111 N CB -0.335 38.131 38.487 -0.034 0.000 0.965 111 N HN 0.345 nan 8.380 nan 0.000 0.438 112 L N -1.283 119.909 121.223 -0.052 0.000 2.552 112 L HA 0.170 4.497 4.340 -0.022 0.000 0.227 112 L C 1.034 177.861 176.870 -0.072 0.000 1.146 112 L CA 0.504 55.294 54.840 -0.084 0.000 0.858 112 L CB -0.232 41.773 42.059 -0.091 0.000 0.969 112 L HN 0.318 nan 8.230 nan 0.000 0.451 113 G N 0.645 109.420 108.800 -0.042 0.000 2.140 113 G HA2 -0.258 3.688 3.960 -0.022 0.000 0.211 113 G HA3 -0.258 3.688 3.960 -0.022 0.000 0.211 113 G C 0.027 174.914 174.900 -0.021 0.000 1.013 113 G CA -0.173 44.907 45.100 -0.033 0.000 0.705 113 G HN 0.410 nan 8.290 nan 0.000 0.508 114 E N 0.698 120.892 120.200 -0.010 0.000 2.331 114 E HA 0.290 4.627 4.350 -0.022 0.000 0.243 114 E C -0.056 176.552 176.600 0.013 0.000 0.925 114 E CA -0.809 55.593 56.400 0.002 0.000 0.760 114 E CB 0.264 29.969 29.700 0.008 0.000 1.254 114 E HN 0.074 nan 8.360 nan 0.000 0.419 115 K N 4.834 125.241 120.400 0.011 0.000 2.171 115 K HA 0.230 4.536 4.320 -0.022 0.000 0.274 115 K C 0.026 176.636 176.600 0.017 0.000 1.110 115 K CA -0.074 56.222 56.287 0.016 0.000 0.952 115 K CB 0.165 32.673 32.500 0.012 0.000 1.309 115 K HN 0.523 nan 8.250 nan 0.000 0.414 116 L N 1.942 123.177 121.223 0.020 0.000 2.375 116 L HA 0.174 4.501 4.340 -0.022 0.000 0.271 116 L C 1.303 178.181 176.870 0.014 0.000 1.107 116 L CA -0.561 54.290 54.840 0.017 0.000 0.806 116 L CB 0.904 42.974 42.059 0.019 0.000 1.146 116 L HN 0.534 nan 8.230 nan 0.000 0.447 117 T N -2.695 111.865 114.554 0.011 0.000 2.856 117 T HA 0.017 4.354 4.350 -0.022 0.000 0.306 117 T C 0.697 175.401 174.700 0.006 0.000 1.062 117 T CA -0.696 61.409 62.100 0.008 0.000 1.083 117 T CB 0.756 69.628 68.868 0.006 0.000 0.984 117 T HN 0.522 nan 8.240 nan 0.000 0.542 118 D N 0.320 120.723 120.400 0.005 0.000 2.149 118 D HA -0.091 4.536 4.640 -0.022 0.000 0.198 118 D C 1.880 178.180 176.300 -0.001 0.000 0.990 118 D CA 1.312 55.312 54.000 0.000 0.000 0.839 118 D CB -0.300 40.500 40.800 0.000 0.000 0.948 118 D HN 0.815 nan 8.370 nan 0.000 0.460 119 E N 1.155 121.355 120.200 0.001 0.000 2.077 119 E HA -0.168 4.169 4.350 -0.022 0.000 0.193 119 E C 1.691 178.292 176.600 0.001 0.000 0.989 119 E CA 1.204 57.604 56.400 0.000 0.000 0.800 119 E CB -0.084 29.616 29.700 0.001 0.000 0.746 119 E HN 0.325 nan 8.360 nan 0.000 0.452 120 E N -0.667 119.534 120.200 0.003 0.000 2.106 120 E HA -0.118 4.218 4.350 -0.022 0.000 0.192 120 E C 2.083 178.686 176.600 0.004 0.000 0.984 120 E CA 1.188 57.590 56.400 0.004 0.000 0.806 120 E CB 0.074 29.779 29.700 0.008 0.000 0.750 120 E HN 0.120 nan 8.360 nan 0.000 0.458 121 V N 1.790 121.706 119.914 0.003 0.000 2.358 121 V HA -0.222 3.885 4.120 -0.022 0.000 0.246 121 V C 1.571 177.663 176.094 -0.004 0.000 1.047 121 V CA 1.815 64.115 62.300 0.000 0.000 1.035 121 V CB -0.378 31.440 31.823 -0.008 0.000 0.658 121 V HN 0.209 nan 8.190 nan 0.000 0.452 122 D N -0.131 120.266 120.400 -0.005 0.000 2.117 122 D HA -0.186 4.441 4.640 -0.022 0.000 0.197 122 D C 2.174 178.472 176.300 -0.003 0.000 0.987 122 D CA 1.411 55.408 54.000 -0.004 0.000 0.829 122 D CB -0.185 40.612 40.800 -0.005 0.000 0.961 122 D HN 0.445 nan 8.370 nan 0.000 0.460 123 E N 0.373 120.572 120.200 -0.002 0.000 2.110 123 E HA -0.113 4.223 4.350 -0.022 0.000 0.193 123 E C 2.086 178.683 176.600 -0.004 0.000 0.988 123 E CA 0.818 57.217 56.400 -0.003 0.000 0.804 123 E CB -0.233 29.465 29.700 -0.003 0.000 0.745 123 E HN 0.225 nan 8.360 nan 0.000 0.458 124 M N -0.419 119.180 119.600 -0.003 0.000 2.132 124 M HA -0.136 4.331 4.480 -0.022 0.000 0.263 124 M C 1.770 178.065 176.300 -0.008 0.000 1.065 124 M CA 0.963 56.260 55.300 -0.005 0.000 1.122 124 M CB -0.127 32.474 32.600 0.003 0.000 1.365 124 M HN 0.202 nan 8.290 nan 0.000 0.411 125 I N -0.371 120.197 120.570 -0.005 0.000 2.179 125 I HA -0.301 3.856 4.170 -0.022 0.000 0.242 125 I C 2.404 178.525 176.117 0.006 0.000 1.088 125 I CA 1.497 62.797 61.300 0.001 0.000 1.357 125 I CB -1.210 36.793 38.000 0.004 0.000 1.051 125 I HN 0.377 nan 8.210 nan 0.000 0.409 126 R N 1.125 121.626 120.500 0.003 0.000 2.105 126 R HA -0.191 4.136 4.340 -0.022 0.000 0.239 126 R C 2.083 178.383 176.300 0.000 0.000 1.135 126 R CA 1.504 57.606 56.100 0.003 0.000 0.967 126 R CB -0.024 30.276 30.300 0.000 0.000 0.861 126 R HN 0.428 nan 8.270 nan 0.000 0.442 127 E N -0.660 119.536 120.200 -0.006 0.000 2.153 127 E HA -0.161 4.175 4.350 -0.022 0.000 0.194 127 E C 1.604 178.196 176.600 -0.013 0.000 0.988 127 E CA 1.129 57.522 56.400 -0.012 0.000 0.811 127 E CB 0.045 29.734 29.700 -0.019 0.000 0.746 127 E HN 0.461 nan 8.360 nan 0.000 0.466 128 A N 1.026 123.842 122.820 -0.007 0.000 2.115 128 A HA -0.025 4.282 4.320 -0.022 0.000 0.211 128 A C 0.778 178.373 177.584 0.018 0.000 1.169 128 A CA -0.114 51.922 52.037 -0.003 0.000 0.787 128 A CB 0.274 19.275 19.000 0.002 0.000 0.858 128 A HN 0.049 nan 8.150 nan 0.000 0.474 129 D N -0.179 120.235 120.400 0.024 0.000 2.348 129 D HA 0.338 4.964 4.640 -0.022 0.000 0.253 129 D C 0.781 177.096 176.300 0.025 0.000 1.161 129 D CA 0.111 54.133 54.000 0.038 0.000 0.876 129 D CB 0.487 41.307 40.800 0.035 0.000 1.160 129 D HN 0.284 nan 8.370 nan 0.000 0.459 130 I N 1.903 122.491 120.570 0.030 0.000 2.947 130 I HA -0.009 4.148 4.170 -0.022 0.000 0.263 130 I C 1.526 177.657 176.117 0.023 0.000 1.130 130 I CA 0.068 61.380 61.300 0.019 0.000 1.448 130 I CB 0.022 38.029 38.000 0.012 0.000 1.222 130 I HN 0.394 nan 8.210 nan 0.000 0.453 131 D N 1.074 121.495 120.400 0.036 0.000 2.317 131 D HA -0.014 4.613 4.640 -0.022 0.000 0.211 131 D C 1.632 177.949 176.300 0.028 0.000 0.966 131 D CA 1.016 55.037 54.000 0.035 0.000 0.876 131 D CB -0.234 40.596 40.800 0.050 0.000 0.927 131 D HN 0.366 nan 8.370 nan 0.000 0.519 132 G N 1.278 110.095 108.800 0.028 0.000 2.143 132 G HA2 -0.301 3.645 3.960 -0.022 0.000 0.249 132 G HA3 -0.301 3.645 3.960 -0.022 0.000 0.249 132 G C 0.607 175.515 174.900 0.012 0.000 0.981 132 G CA 0.500 45.610 45.100 0.017 0.000 0.665 132 G HN 0.558 nan 8.290 nan 0.000 0.528 133 D N 0.312 120.723 120.400 0.017 0.000 2.363 133 D HA 0.301 4.928 4.640 -0.022 0.000 0.226 133 D C 1.841 178.135 176.300 -0.011 0.000 1.020 133 D CA 0.818 54.815 54.000 -0.006 0.000 0.892 133 D CB -0.763 40.026 40.800 -0.018 0.000 0.900 133 D HN 1.650 nan 8.370 nan 0.000 0.531 134 G N -0.307 108.498 108.800 0.008 0.000 2.148 134 G HA2 -0.277 3.670 3.960 -0.022 0.000 0.254 134 G HA3 -0.277 3.670 3.960 -0.022 0.000 0.254 134 G C 0.019 174.930 174.900 0.018 0.000 0.981 134 G CA 0.406 45.510 45.100 0.006 0.000 0.670 134 G HN 0.534 nan 8.290 nan 0.000 0.528 135 Q N -1.392 118.438 119.800 0.050 0.000 2.544 135 Q HA 0.666 4.993 4.340 -0.022 0.000 0.291 135 Q C -0.901 175.200 176.000 0.168 0.000 1.068 135 Q CA -1.051 54.815 55.803 0.106 0.000 0.785 135 Q CB 2.844 31.662 28.738 0.133 0.000 1.481 135 Q HN 0.227 nan 8.270 nan 0.000 0.430 136 V N 2.741 122.775 119.914 0.200 0.000 2.334 136 V HA 0.217 4.324 4.120 -0.022 0.000 0.281 136 V C -0.185 176.104 176.094 0.325 0.000 1.016 136 V CA -0.805 61.630 62.300 0.224 0.000 0.832 136 V CB 0.652 32.585 31.823 0.184 0.000 0.999 136 V HN 0.750 nan 8.190 nan 0.000 0.439 137 N N 3.461 122.313 118.700 0.254 0.000 2.418 137 N HA 0.118 4.845 4.740 -0.022 0.000 0.283 137 N C 0.869 176.376 175.510 -0.006 0.000 1.267 137 N CA -0.541 52.563 53.050 0.090 0.000 0.975 137 N CB 0.439 38.886 38.487 -0.068 0.000 1.167 137 N HN 0.447 nan 8.380 nan 0.000 0.581 138 Y N -0.222 119.778 120.300 -0.500 0.000 2.200 138 Y HA -0.070 4.464 4.550 -0.026 0.000 0.290 138 Y C 1.642 177.390 175.900 -0.254 0.000 1.137 138 Y CA 1.886 59.498 58.100 -0.813 0.000 1.163 138 Y CB -0.198 37.718 38.460 -0.907 0.000 0.988 138 Y HN 0.646 nan 8.280 nan 0.000 0.518 139 E N 0.496 120.541 120.200 -0.258 0.000 2.077 139 E HA -0.181 4.155 4.350 -0.022 0.000 0.193 139 E C 2.032 178.526 176.600 -0.176 0.000 0.989 139 E CA 1.803 58.062 56.400 -0.235 0.000 0.800 139 E CB -0.253 29.398 29.700 -0.081 0.000 0.746 139 E HN 0.622 nan 8.360 nan 0.000 0.452 140 E N -0.362 119.794 120.200 -0.074 0.000 2.110 140 E HA -0.178 4.158 4.350 -0.022 0.000 0.193 140 E C 1.757 178.354 176.600 -0.004 0.000 0.988 140 E CA 0.786 57.177 56.400 -0.016 0.000 0.804 140 E CB -0.214 29.517 29.700 0.051 0.000 0.745 140 E HN 0.207 nan 8.360 nan 0.000 0.458 141 F N 1.085 120.942 119.950 -0.155 0.000 2.102 141 F HA -0.211 4.302 4.527 -0.023 0.000 0.298 141 F C 2.138 177.810 175.800 -0.213 0.000 1.105 141 F CA 1.002 58.928 58.000 -0.122 0.000 1.239 141 F CB -0.235 38.777 39.000 0.021 0.000 0.991 141 F HN -0.203 nan 8.300 nan 0.000 0.474 142 V N 0.485 120.222 119.914 -0.294 0.000 2.332 142 V HA -0.360 3.746 4.120 -0.022 0.000 0.248 142 V C 2.361 178.316 176.094 -0.231 0.000 1.055 142 V CA 2.335 64.435 62.300 -0.333 0.000 1.038 142 V CB -0.793 30.779 31.823 -0.419 0.000 0.651 142 V HN 0.420 nan 8.190 nan 0.000 0.450 143 Q N -1.142 118.549 119.800 -0.182 0.000 2.119 143 Q HA -0.212 4.115 4.340 -0.022 0.000 0.201 143 Q C 2.267 178.189 176.000 -0.130 0.000 0.972 143 Q CA 1.805 57.532 55.803 -0.126 0.000 0.847 143 Q CB -0.236 28.448 28.738 -0.090 0.000 0.903 143 Q HN 0.641 nan 8.270 nan 0.000 0.433 144 M N -0.088 119.414 119.600 -0.164 0.000 2.149 144 M HA -0.202 4.265 4.480 -0.022 0.000 0.261 144 M C 1.597 177.785 176.300 -0.188 0.000 1.064 144 M CA 1.573 56.770 55.300 -0.172 0.000 1.102 144 M CB 0.135 32.600 32.600 -0.224 0.000 1.369 144 M HN 0.181 nan 8.290 nan 0.000 0.408 145 M N -0.509 118.942 119.600 -0.247 0.000 2.509 145 M HA 0.060 4.527 4.480 -0.022 0.000 0.250 145 M C 0.812 177.039 176.300 -0.121 0.000 1.132 145 M CA 0.342 55.522 55.300 -0.199 0.000 1.080 145 M CB 0.301 32.741 32.600 -0.266 0.000 1.408 145 M HN 0.310 nan 8.290 nan 0.000 0.484 146 T N 0.000 114.488 114.554 -0.111 0.000 3.816 146 T HA 0.000 4.337 4.350 -0.022 0.000 0.228 146 T CA 0.000 62.054 62.100 -0.076 0.000 1.349 146 T CB 0.000 68.824 68.868 -0.074 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658