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 1sxc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 T N -2.072 112.502 114.554 0.034 0.000 2.975 2 T HA 0.417 4.767 4.350 -0.000 0.000 0.257 2 T C 0.331 175.073 174.700 0.070 0.000 1.003 2 T CA 0.437 62.565 62.100 0.047 0.000 0.932 2 T CB -0.086 68.806 68.868 0.040 0.000 1.087 2 T HN 0.614 nan 8.240 nan 0.000 0.512 3 K N 0.656 121.100 120.400 0.073 0.000 2.464 3 K HA 0.811 5.131 4.320 -0.000 0.000 0.253 3 K C -1.434 175.236 176.600 0.117 0.000 0.933 3 K CA -0.840 55.515 56.287 0.113 0.000 0.801 3 K CB 2.701 35.265 32.500 0.106 0.000 1.271 3 K HN 0.237 nan 8.250 nan 0.000 0.430 4 A N 1.232 124.168 122.820 0.193 0.000 2.569 4 A HA 0.856 5.176 4.320 -0.000 0.000 0.290 4 A C -1.677 176.109 177.584 0.336 0.000 1.136 4 A CA -0.741 51.394 52.037 0.163 0.000 0.710 4 A CB 2.079 21.058 19.000 -0.034 0.000 1.303 4 A HN 0.407 nan 8.150 nan 0.000 0.413 5 V N -0.922 119.130 119.914 0.230 0.000 3.147 5 V HA 0.724 4.844 4.120 -0.000 0.000 0.306 5 V C -1.430 174.758 176.094 0.157 0.000 1.209 5 V CA -0.248 62.161 62.300 0.182 0.000 1.023 5 V CB 1.777 33.637 31.823 0.062 0.000 1.059 5 V HN 1.811 nan 8.190 nan 0.000 0.435 6 C N 4.595 123.963 119.300 0.114 0.000 2.782 6 C HA 0.820 5.280 4.460 -0.000 0.000 0.328 6 C C -1.114 173.885 174.990 0.014 0.000 1.145 6 C CA -0.252 58.827 59.018 0.101 0.000 1.358 6 C CB 1.136 29.026 27.740 0.250 0.000 1.841 6 C HN 0.867 nan 8.230 nan 0.000 0.477 7 V N 6.789 126.706 119.914 0.005 0.000 2.357 7 V HA 0.424 4.544 4.120 -0.000 0.000 0.284 7 V C -0.132 175.962 176.094 0.000 0.000 1.018 7 V CA -0.295 61.999 62.300 -0.010 0.000 0.841 7 V CB 1.399 33.216 31.823 -0.010 0.000 0.991 7 V HN 0.748 nan 8.190 nan 0.000 0.437 8 L N 5.872 127.097 121.223 0.002 0.000 2.292 8 L HA 0.604 4.944 4.340 -0.000 0.000 0.284 8 L C 0.146 177.008 176.870 -0.013 0.000 1.065 8 L CA -0.135 54.705 54.840 0.000 0.000 0.806 8 L CB 0.656 42.724 42.059 0.014 0.000 1.175 8 L HN 0.545 nan 8.230 nan 0.000 0.431 9 K N 1.723 122.112 120.400 -0.019 0.000 2.512 9 K HA 0.818 5.138 4.320 -0.000 0.000 0.263 9 K C -0.409 176.175 176.600 -0.027 0.000 0.966 9 K CA -0.784 55.491 56.287 -0.021 0.000 0.851 9 K CB 2.790 35.280 32.500 -0.016 0.000 1.395 9 K HN 0.739 nan 8.250 nan 0.000 0.440 10 G N -0.128 108.657 108.800 -0.026 0.000 2.731 10 G HA2 0.155 4.115 3.960 -0.000 0.000 0.309 10 G HA3 0.155 4.115 3.960 -0.000 0.000 0.309 10 G C -0.784 174.104 174.900 -0.020 0.000 1.273 10 G CA -0.400 44.683 45.100 -0.028 0.000 0.798 10 G HN 0.497 nan 8.290 nan 0.000 0.509 11 D N -0.105 120.284 120.400 -0.017 0.000 2.349 11 D HA 0.188 4.828 4.640 -0.000 0.000 0.215 11 D C 1.312 177.606 176.300 -0.010 0.000 1.016 11 D CA 0.838 54.831 54.000 -0.012 0.000 0.870 11 D CB 0.928 41.723 40.800 -0.008 0.000 0.917 11 D HN 0.426 nan 8.370 nan 0.000 0.524 12 G N 1.120 109.912 108.800 -0.013 0.000 2.990 12 G HA2 0.331 4.291 3.960 -0.000 0.000 0.208 12 G HA3 0.331 4.291 3.960 -0.000 0.000 0.208 12 G C -1.685 173.206 174.900 -0.015 0.000 1.334 12 G CA -0.577 44.517 45.100 -0.011 0.000 1.024 12 G HN -0.132 nan 8.290 nan 0.000 0.574 13 P HA 0.130 nan 4.420 nan 0.000 0.245 13 P C 0.200 177.482 177.300 -0.029 0.000 1.212 13 P CA 0.012 63.100 63.100 -0.019 0.000 0.774 13 P CB 0.215 31.905 31.700 -0.017 0.000 0.999 14 V N 1.476 121.367 119.914 -0.038 0.000 2.508 14 V HA 0.102 4.222 4.120 -0.000 0.000 0.281 14 V C 0.450 176.519 176.094 -0.042 0.000 1.041 14 V CA 0.407 62.676 62.300 -0.052 0.000 1.016 14 V CB 0.310 32.090 31.823 -0.072 0.000 0.984 14 V HN 0.173 nan 8.190 nan 0.000 0.478 15 Q N 2.408 122.184 119.800 -0.041 0.000 2.511 15 Q HA 0.806 5.146 4.340 -0.000 0.000 0.289 15 Q C -0.254 175.727 176.000 -0.031 0.000 1.021 15 Q CA -0.712 55.074 55.803 -0.030 0.000 0.785 15 Q CB 2.929 31.652 28.738 -0.024 0.000 1.472 15 Q HN 0.924 nan 8.270 nan 0.000 0.411 16 G N -0.029 108.757 108.800 -0.023 0.000 2.466 16 G HA2 0.526 4.486 3.960 -0.000 0.000 0.291 16 G HA3 0.526 4.486 3.960 -0.000 0.000 0.291 16 G C -1.574 173.310 174.900 -0.026 0.000 1.460 16 G CA -0.411 44.674 45.100 -0.025 0.000 0.791 16 G HN 0.310 nan 8.290 nan 0.000 0.505 17 T N 1.178 115.707 114.554 -0.042 0.000 2.879 17 T HA 0.589 4.939 4.350 -0.000 0.000 0.290 17 T C -0.492 174.117 174.700 -0.152 0.000 0.993 17 T CA -0.405 61.638 62.100 -0.096 0.000 0.975 17 T CB 1.125 69.945 68.868 -0.080 0.000 0.981 17 T HN 0.426 nan 8.240 nan 0.000 0.439 18 I N 3.585 124.031 120.570 -0.207 0.000 2.474 18 I HA 0.417 4.587 4.170 -0.000 0.000 0.294 18 I C 0.060 175.899 176.117 -0.464 0.000 1.005 18 I CA -0.759 60.385 61.300 -0.259 0.000 1.113 18 I CB 1.613 39.532 38.000 -0.136 0.000 1.289 18 I HN 0.610 nan 8.210 nan 0.000 0.436 19 H N 5.472 124.391 119.070 -0.253 0.000 2.529 19 H HA 0.586 5.142 4.556 -0.000 0.000 0.348 19 H C -1.299 173.838 175.328 -0.317 0.000 1.152 19 H CA -0.333 55.640 56.048 -0.125 0.000 1.202 19 H CB 2.338 32.074 29.762 -0.043 0.000 1.562 19 H HN 0.283 nan 8.280 nan 0.000 0.515 20 F N 0.465 120.513 119.950 0.164 0.000 2.556 20 F HA 0.284 4.811 4.527 -0.000 0.000 0.314 20 F C 0.156 176.012 175.800 0.093 0.000 1.106 20 F CA -0.712 57.353 58.000 0.109 0.000 0.911 20 F CB 2.344 41.389 39.000 0.074 0.000 1.190 20 F HN 0.449 nan 8.300 nan 0.000 0.448 21 E N 1.658 122.002 120.200 0.240 0.000 2.263 21 E HA 0.737 5.087 4.350 -0.000 0.000 0.268 21 E C -1.416 175.260 176.600 0.127 0.000 0.884 21 E CA -0.923 55.569 56.400 0.154 0.000 0.766 21 E CB 1.804 31.563 29.700 0.099 0.000 1.196 21 E HN 0.784 nan 8.360 nan 0.000 0.416 22 A N 4.663 127.545 122.820 0.103 0.000 2.409 22 A HA 0.323 4.643 4.320 -0.000 0.000 0.267 22 A C -0.334 177.289 177.584 0.064 0.000 1.127 22 A CA 0.000 52.087 52.037 0.083 0.000 0.795 22 A CB 0.292 19.332 19.000 0.067 0.000 1.061 22 A HN 0.518 nan 8.150 nan 0.000 0.502 23 K N 3.173 123.610 120.400 0.061 0.000 2.613 23 K HA 0.511 4.831 4.320 -0.000 0.000 0.248 23 K C 0.703 177.328 176.600 0.042 0.000 0.959 23 K CA 0.310 56.625 56.287 0.047 0.000 0.855 23 K CB 0.744 33.271 32.500 0.044 0.000 1.143 23 K HN 1.680 nan 8.250 nan 0.000 0.437 24 G N 3.698 112.519 108.800 0.036 0.000 2.583 24 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.292 24 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.292 24 G C 0.055 174.978 174.900 0.039 0.000 1.203 24 G CA 0.630 45.749 45.100 0.033 0.000 0.987 24 G HN 0.839 nan 8.290 nan 0.000 0.554 25 D N 1.268 121.693 120.400 0.041 0.000 2.491 25 D HA 0.364 5.004 4.640 -0.000 0.000 0.228 25 D C 1.058 177.394 176.300 0.059 0.000 1.183 25 D CA 1.097 55.126 54.000 0.048 0.000 0.827 25 D CB -0.441 40.385 40.800 0.044 0.000 0.989 25 D HN 0.989 nan 8.370 nan 0.000 0.494 26 T N -3.428 111.162 114.554 0.060 0.000 2.888 26 T HA 0.671 5.021 4.350 -0.000 0.000 0.288 26 T C -0.512 174.240 174.700 0.087 0.000 1.063 26 T CA -0.847 61.295 62.100 0.071 0.000 1.010 26 T CB 1.887 70.791 68.868 0.060 0.000 1.214 26 T HN -0.146 nan 8.240 nan 0.000 0.533 27 V N 1.384 121.361 119.914 0.106 0.000 2.448 27 V HA 0.534 4.654 4.120 -0.000 0.000 0.295 27 V C -0.372 175.801 176.094 0.132 0.000 1.025 27 V CA -0.810 61.574 62.300 0.141 0.000 0.859 27 V CB 1.779 33.716 31.823 0.189 0.000 0.988 27 V HN 0.876 nan 8.190 nan 0.000 0.431 28 V N 5.811 125.796 119.914 0.118 0.000 2.383 28 V HA 0.418 4.538 4.120 -0.000 0.000 0.275 28 V C -0.139 175.995 176.094 0.067 0.000 1.036 28 V CA -0.419 61.929 62.300 0.080 0.000 0.889 28 V CB 1.697 33.553 31.823 0.056 0.000 0.985 28 V HN 0.617 nan 8.190 nan 0.000 0.459 29 V N 5.003 124.931 119.914 0.024 0.000 2.357 29 V HA 0.692 4.812 4.120 -0.000 0.000 0.284 29 V C 0.257 176.296 176.094 -0.092 0.000 1.018 29 V CA -0.290 61.949 62.300 -0.102 0.000 0.841 29 V CB 1.602 33.406 31.823 -0.031 0.000 0.991 29 V HN 1.035 nan 8.190 nan 0.000 0.437 30 T N 1.096 115.579 114.554 -0.119 0.000 2.887 30 T HA 1.006 5.356 4.350 -0.000 0.000 0.292 30 T C -0.017 174.656 174.700 -0.046 0.000 1.087 30 T CA -0.149 61.914 62.100 -0.062 0.000 1.009 30 T CB 2.289 71.145 68.868 -0.020 0.000 1.203 30 T HN 1.645 nan 8.240 nan 0.000 0.518 31 G N 0.253 109.039 108.800 -0.023 0.000 2.302 31 G HA2 0.471 4.431 3.960 -0.000 0.000 0.276 31 G HA3 0.471 4.431 3.960 -0.000 0.000 0.276 31 G C -0.820 174.049 174.900 -0.052 0.000 1.316 31 G CA -0.046 45.055 45.100 0.003 0.000 0.988 31 G HN 2.087 nan 8.290 nan 0.000 0.479 32 S N -1.323 114.345 115.700 -0.052 0.000 2.550 32 S HA 0.811 5.281 4.470 -0.000 0.000 0.270 32 S C -1.068 173.489 174.600 -0.071 0.000 1.145 32 S CA -0.771 57.386 58.200 -0.071 0.000 0.852 32 S CB 1.901 65.075 63.200 -0.045 0.000 1.119 32 S HN 1.185 nan 8.310 nan 0.000 0.465 33 I N 2.102 122.618 120.570 -0.091 0.000 2.545 33 I HA 0.607 4.777 4.170 -0.000 0.000 0.292 33 I C -0.079 175.990 176.117 -0.080 0.000 1.040 33 I CA -0.626 60.623 61.300 -0.085 0.000 1.068 33 I CB 2.595 40.526 38.000 -0.116 0.000 1.251 33 I HN 0.972 nan 8.210 nan 0.000 0.424 34 T N 0.014 114.529 114.554 -0.066 0.000 2.907 34 T HA 0.696 5.046 4.350 -0.000 0.000 0.290 34 T C 0.621 175.283 174.700 -0.063 0.000 1.066 34 T CA -0.138 61.927 62.100 -0.058 0.000 1.012 34 T CB 1.831 70.676 68.868 -0.038 0.000 1.184 34 T HN 1.127 nan 8.240 nan 0.000 0.522 35 G N 0.245 109.013 108.800 -0.053 0.000 2.136 35 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.242 35 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.242 35 G C -0.167 174.694 174.900 -0.066 0.000 0.989 35 G CA 0.152 45.224 45.100 -0.048 0.000 0.682 35 G HN 0.852 nan 8.290 nan 0.000 0.522 36 L N 1.215 122.381 121.223 -0.095 0.000 2.379 36 L HA 0.615 4.955 4.340 -0.000 0.000 0.269 36 L C 1.514 178.375 176.870 -0.015 0.000 1.084 36 L CA -0.337 54.412 54.840 -0.152 0.000 0.802 36 L CB 1.314 43.195 42.059 -0.297 0.000 1.175 36 L HN 0.357 nan 8.230 nan 0.000 0.448 37 T N -1.623 112.982 114.554 0.086 0.000 2.918 37 T HA 0.119 4.469 4.350 -0.000 0.000 0.302 37 T C 0.033 174.861 174.700 0.213 0.000 1.045 37 T CA -0.758 61.432 62.100 0.151 0.000 1.114 37 T CB 1.013 69.976 68.868 0.158 0.000 0.965 37 T HN 0.652 nan 8.240 nan 0.000 0.540 38 E N 0.997 121.261 120.200 0.107 0.000 2.481 38 E HA 0.382 4.732 4.350 -0.000 0.000 0.263 38 E C 0.775 177.419 176.600 0.074 0.000 0.992 38 E CA 0.751 57.198 56.400 0.079 0.000 0.938 38 E CB -0.532 29.191 29.700 0.039 0.000 0.933 38 E HN 1.207 nan 8.360 nan 0.000 0.453 39 G N 3.323 112.156 108.800 0.056 0.000 2.409 39 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.421 39 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.421 39 G C -1.334 173.558 174.900 -0.014 0.000 1.259 39 G CA -0.364 44.731 45.100 -0.008 0.000 1.011 39 G HN 0.634 nan 8.290 nan 0.000 0.497 40 D N 0.914 121.245 120.400 -0.115 0.000 2.255 40 D HA 0.647 5.287 4.640 -0.000 0.000 0.249 40 D C 0.100 176.208 176.300 -0.319 0.000 1.078 40 D CA 0.341 54.280 54.000 -0.101 0.000 0.896 40 D CB 0.574 41.342 40.800 -0.053 0.000 1.194 40 D HN 0.436 nan 8.370 nan 0.000 0.429 41 H N 0.019 119.108 119.070 0.033 0.000 2.759 41 H HA 0.393 4.949 4.556 0.000 0.000 0.354 41 H C 0.323 175.704 175.328 0.087 0.000 1.074 41 H CA -0.813 55.275 56.048 0.066 0.000 1.226 41 H CB 1.844 31.636 29.762 0.050 0.000 1.648 41 H HN 0.439 nan 8.280 nan 0.000 0.529 42 G N 1.517 110.437 108.800 0.200 0.000 2.491 42 G HA2 0.217 4.177 3.960 -0.000 0.000 0.238 42 G HA3 0.217 4.177 3.960 -0.000 0.000 0.238 42 G C -1.004 173.899 174.900 0.005 0.000 1.277 42 G CA 0.075 45.213 45.100 0.064 0.000 0.851 42 G HN 0.372 nan 8.290 nan 0.000 0.573 43 F N 2.392 122.083 119.950 -0.431 0.000 2.659 43 F HA 0.517 5.044 4.527 -0.000 0.000 0.342 43 F C -0.419 175.232 175.800 -0.248 0.000 1.168 43 F CA -0.955 56.906 58.000 -0.231 0.000 1.003 43 F CB 1.025 39.992 39.000 -0.055 0.000 1.267 43 F HN 0.631 nan 8.300 nan 0.000 0.463 44 H N 2.605 121.639 119.070 -0.059 0.000 2.946 44 H HA 0.680 5.236 4.556 -0.000 0.000 0.365 44 H C -1.250 174.028 175.328 -0.083 0.000 1.197 44 H CA -1.515 54.451 56.048 -0.137 0.000 1.131 44 H CB 2.123 31.734 29.762 -0.251 0.000 1.849 44 H HN 0.226 nan 8.280 nan 0.000 0.555 45 V N 2.331 122.282 119.914 0.062 0.000 2.406 45 V HA 0.104 4.224 4.120 -0.000 0.000 0.272 45 V C 0.208 176.401 176.094 0.165 0.000 1.043 45 V CA -0.396 61.952 62.300 0.080 0.000 0.915 45 V CB 0.193 32.046 31.823 0.050 0.000 0.988 45 V HN 0.682 nan 8.190 nan 0.000 0.466 46 H N 2.840 121.941 119.070 0.051 0.000 2.488 46 H HA 0.197 4.753 4.556 -0.000 0.000 0.347 46 H C 0.712 176.001 175.328 -0.065 0.000 1.174 46 H CA -0.403 55.696 56.048 0.085 0.000 1.307 46 H CB 2.093 31.924 29.762 0.115 0.000 1.517 46 H HN 0.670 nan 8.280 nan 0.000 0.554 47 Q N 1.634 121.373 119.800 -0.101 0.000 2.050 47 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 47 Q C -0.403 175.275 176.000 -0.537 0.000 0.980 47 Q CA 1.446 56.998 55.803 -0.419 0.000 0.840 47 Q CB 0.249 28.519 28.738 -0.781 0.000 0.898 47 Q HN 0.319 nan 8.270 nan 0.000 0.424 48 F N -1.238 118.730 119.950 0.030 0.000 2.422 48 F HA 0.424 4.951 4.527 -0.000 0.000 0.333 48 F C 0.935 176.721 175.800 -0.023 0.000 1.095 48 F CA -0.942 57.053 58.000 -0.008 0.000 1.038 48 F CB 1.473 40.482 39.000 0.014 0.000 1.156 48 F HN -0.091 nan 8.300 nan 0.000 0.483 49 G N 0.984 109.877 108.800 0.154 0.000 3.882 49 G HA2 0.067 4.027 3.960 -0.000 0.000 0.283 49 G HA3 0.067 4.027 3.960 -0.000 0.000 0.283 49 G C -0.716 174.220 174.900 0.060 0.000 1.283 49 G CA -0.162 44.972 45.100 0.056 0.000 1.402 49 G HN 0.493 nan 8.290 nan 0.000 0.618 50 D N 0.366 120.823 120.400 0.096 0.000 2.373 50 D HA 0.086 4.726 4.640 -0.000 0.000 0.227 50 D C 0.209 176.529 176.300 0.033 0.000 1.091 50 D CA -0.499 53.529 54.000 0.046 0.000 0.840 50 D CB 0.584 41.400 40.800 0.028 0.000 1.060 50 D HN 0.216 nan 8.370 nan 0.000 0.502 51 N N 2.696 121.402 118.700 0.011 0.000 2.273 51 N HA -0.057 4.683 4.740 -0.000 0.000 0.231 51 N C 1.030 176.538 175.510 -0.003 0.000 1.134 51 N CA 0.058 53.110 53.050 0.003 0.000 0.856 51 N CB 0.506 38.991 38.487 -0.003 0.000 1.068 51 N HN 0.423 nan 8.380 nan 0.000 0.510 52 T N -2.049 112.501 114.554 -0.006 0.000 2.881 52 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 52 T C 1.079 175.775 174.700 -0.007 0.000 1.068 52 T CA 1.089 63.183 62.100 -0.010 0.000 1.131 52 T CB -0.023 68.834 68.868 -0.018 0.000 0.871 52 T HN 0.197 nan 8.240 nan 0.000 0.479 53 Q N 1.124 120.922 119.800 -0.003 0.000 2.324 53 Q HA 0.493 4.833 4.340 -0.000 0.000 0.373 53 Q C 0.963 176.962 176.000 -0.001 0.000 0.909 53 Q CA -0.219 55.583 55.803 -0.001 0.000 1.135 53 Q CB 0.725 29.464 28.738 0.002 0.000 1.313 53 Q HN 0.674 nan 8.270 nan 0.000 0.417 54 G N 0.204 109.001 108.800 -0.006 0.000 2.547 54 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.271 54 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.271 54 G C 0.735 175.625 174.900 -0.016 0.000 1.209 54 G CA -0.001 45.092 45.100 -0.012 0.000 0.959 54 G HN 0.476 nan 8.290 nan 0.000 0.563 55 c N 0.583 119.164 118.600 -0.032 0.000 2.539 55 c HA 0.227 4.797 4.570 -0.000 0.000 0.268 55 c C 3.062 177.131 174.090 -0.036 0.000 1.395 55 c CA 1.623 57.917 56.329 -0.058 0.000 1.757 55 c CB -1.411 41.036 42.510 -0.104 0.000 1.851 55 c HN 0.811 nan 8.230 nan 0.000 0.545 56 T N 1.569 116.120 114.554 -0.004 0.000 2.821 56 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 56 T C 1.865 176.600 174.700 0.059 0.000 1.046 56 T CA 1.917 64.034 62.100 0.028 0.000 1.139 56 T CB -0.300 68.583 68.868 0.025 0.000 0.871 56 T HN 0.743 nan 8.240 nan 0.000 0.454 57 S N 1.389 117.120 115.700 0.051 0.000 2.607 57 S HA 0.299 4.769 4.470 -0.000 0.000 0.224 57 S C 2.093 176.785 174.600 0.154 0.000 0.969 57 S CA 0.361 58.606 58.200 0.074 0.000 0.927 57 S CB -0.331 62.885 63.200 0.027 0.000 0.772 57 S HN 0.478 nan 8.310 nan 0.000 0.533 58 A N 1.486 124.395 122.820 0.150 0.000 2.172 58 A HA 0.478 4.798 4.320 -0.000 0.000 0.216 58 A C 1.606 179.393 177.584 0.337 0.000 1.154 58 A CA 0.686 52.848 52.037 0.208 0.000 0.701 58 A CB -1.278 17.769 19.000 0.078 0.000 0.789 58 A HN 1.376 nan 8.150 nan 0.000 0.465 59 G N -0.896 108.113 108.800 0.347 0.000 2.642 59 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.231 59 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.231 59 G C -2.507 172.550 174.900 0.262 0.000 1.338 59 G CA -0.180 45.121 45.100 0.335 0.000 0.883 59 G HN 0.512 nan 8.290 nan 0.000 0.570 60 P HA 0.327 nan 4.420 nan 0.000 0.297 60 P C -0.063 177.062 177.300 -0.291 0.000 1.307 60 P CA -0.526 62.497 63.100 -0.128 0.000 0.773 60 P CB 0.368 31.957 31.700 -0.185 0.000 1.265 61 H N -1.290 117.457 119.070 -0.538 0.000 2.871 61 H HA 0.015 4.571 4.556 -0.000 0.000 0.355 61 H C 0.024 175.161 175.328 -0.318 0.000 1.092 61 H CA -0.589 55.145 56.048 -0.523 0.000 1.420 61 H CB -0.047 29.466 29.762 -0.415 0.000 1.400 61 H HN 0.269 nan 8.280 nan 0.000 0.604 62 F N 3.326 123.165 119.950 -0.186 0.000 2.533 62 F HA 0.013 4.540 4.527 0.000 0.000 0.378 62 F C 0.075 175.771 175.800 -0.173 0.000 1.070 62 F CA -0.618 57.271 58.000 -0.184 0.000 1.172 62 F CB -0.236 38.691 39.000 -0.121 0.000 1.085 62 F HN 0.468 nan 8.300 nan 0.000 0.552 63 N N 8.215 126.661 118.700 -0.422 0.000 2.711 63 N HA 0.317 5.057 4.740 -0.000 0.000 0.263 63 N C -2.093 173.196 175.510 -0.368 0.000 1.667 63 N CA -1.575 51.219 53.050 -0.426 0.000 0.785 63 N CB 0.662 38.909 38.487 -0.400 0.000 1.231 63 N HN 0.258 nan 8.380 nan 0.000 0.503 64 P HA -0.057 nan 4.420 nan 0.000 0.222 64 P C 0.796 178.019 177.300 -0.128 0.000 1.147 64 P CA 0.777 63.726 63.100 -0.252 0.000 0.790 64 P CB 0.570 32.157 31.700 -0.188 0.000 0.780 65 L N -0.816 120.305 121.223 -0.170 0.000 2.611 65 L HA 0.149 4.489 4.340 -0.000 0.000 0.229 65 L C 0.415 177.248 176.870 -0.062 0.000 1.137 65 L CA -0.112 54.672 54.840 -0.093 0.000 0.901 65 L CB -0.685 41.300 42.059 -0.122 0.000 1.098 65 L HN -0.166 nan 8.230 nan 0.000 0.456 66 S N 0.881 116.546 115.700 -0.059 0.000 3.524 66 S HA -0.175 4.295 4.470 -0.000 0.000 0.377 66 S C 0.273 174.876 174.600 0.004 0.000 0.949 66 S CA 0.963 59.149 58.200 -0.022 0.000 1.264 66 S CB -1.146 62.044 63.200 -0.018 0.000 0.918 66 S HN 0.461 nan 8.310 nan 0.000 0.517 67 K N 0.364 120.786 120.400 0.038 0.000 2.245 67 K HA 0.491 4.811 4.320 -0.000 0.000 0.234 67 K C 0.365 177.008 176.600 0.071 0.000 1.021 67 K CA -0.993 55.307 56.287 0.022 0.000 0.898 67 K CB 1.102 33.582 32.500 -0.033 0.000 1.163 67 K HN 0.088 nan 8.250 nan 0.000 0.459 68 K N 0.693 121.060 120.400 -0.054 0.000 2.098 68 K HA 0.118 4.438 4.320 -0.000 0.000 0.244 68 K C -0.288 176.017 176.600 -0.491 0.000 1.014 68 K CA -0.527 55.692 56.287 -0.114 0.000 0.917 68 K CB 0.596 33.053 32.500 -0.070 0.000 1.072 68 K HN 0.488 nan 8.250 nan 0.000 0.477 69 H N -0.650 118.013 119.070 -0.677 0.000 2.848 69 H HA 0.253 4.809 4.556 -0.000 0.000 0.341 69 H C -0.045 175.075 175.328 -0.347 0.000 1.060 69 H CA 0.930 56.535 56.048 -0.738 0.000 1.444 69 H CB 0.574 30.141 29.762 -0.325 0.000 1.446 69 H HN 0.657 nan 8.280 nan 0.000 0.583 70 G N 1.963 110.254 108.800 -0.847 0.000 2.870 70 G HA2 0.508 4.468 3.960 -0.000 0.000 0.299 70 G HA3 0.508 4.468 3.960 -0.000 0.000 0.299 70 G C -0.435 174.165 174.900 -0.500 0.000 1.324 70 G CA -0.534 44.268 45.100 -0.497 0.000 0.808 70 G HN 0.890 nan 8.290 nan 0.000 0.535 71 G N -0.898 107.761 108.800 -0.235 0.000 2.502 71 G HA2 0.566 4.526 3.960 -0.000 0.000 0.305 71 G HA3 0.566 4.526 3.960 -0.000 0.000 0.305 71 G C -1.107 173.730 174.900 -0.105 0.000 1.190 71 G CA -1.008 44.017 45.100 -0.125 0.000 0.933 71 G HN 0.315 nan 8.290 nan 0.000 0.503 72 P HA -0.071 nan 4.420 nan 0.000 0.218 72 P C 1.047 178.329 177.300 -0.030 0.000 1.148 72 P CA 1.207 64.293 63.100 -0.024 0.000 0.822 72 P CB 0.280 31.995 31.700 0.024 0.000 0.784 73 K N -0.860 119.523 120.400 -0.028 0.000 2.444 73 K HA 0.056 4.376 4.320 -0.000 0.000 0.193 73 K C 0.363 176.939 176.600 -0.040 0.000 1.024 73 K CA 0.129 56.401 56.287 -0.026 0.000 1.077 73 K CB -0.097 32.394 32.500 -0.015 0.000 0.833 73 K HN 0.195 nan 8.250 nan 0.000 0.517 74 D N 0.935 121.297 120.400 -0.062 0.000 2.283 74 D HA 0.019 4.659 4.640 -0.000 0.000 0.248 74 D C 0.608 176.862 176.300 -0.077 0.000 1.072 74 D CA -0.041 53.915 54.000 -0.073 0.000 0.929 74 D CB 1.445 42.185 40.800 -0.101 0.000 1.182 74 D HN -0.001 nan 8.370 nan 0.000 0.433 75 E N 0.111 120.270 120.200 -0.067 0.000 2.158 75 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 75 E C -0.034 176.516 176.600 -0.084 0.000 0.982 75 E CA 0.457 56.818 56.400 -0.066 0.000 0.823 75 E CB 0.360 30.030 29.700 -0.049 0.000 0.766 75 E HN 0.284 nan 8.360 nan 0.000 0.468 76 E N 1.097 121.241 120.200 -0.094 0.000 1.993 76 E HA 0.085 4.435 4.350 -0.000 0.000 0.271 76 E C -0.935 175.563 176.600 -0.171 0.000 1.008 76 E CA -0.265 56.068 56.400 -0.112 0.000 0.814 76 E CB 0.084 29.728 29.700 -0.094 0.000 1.098 76 E HN 0.100 nan 8.360 nan 0.000 0.407 77 R N 1.954 122.342 120.500 -0.186 0.000 2.710 77 R HA 0.441 4.781 4.340 -0.000 0.000 0.270 77 R C -0.898 175.285 176.300 -0.195 0.000 1.021 77 R CA -0.935 55.005 56.100 -0.266 0.000 0.889 77 R CB 0.706 30.871 30.300 -0.225 0.000 1.243 77 R HN 0.356 nan 8.270 nan 0.000 0.464 78 H N -0.113 118.861 119.070 -0.160 0.000 2.615 78 H HA 0.111 4.667 4.556 0.000 0.000 0.363 78 H C 1.082 176.290 175.328 -0.200 0.000 1.148 78 H CA -0.666 55.287 56.048 -0.158 0.000 1.401 78 H CB 1.785 31.511 29.762 -0.060 0.000 1.461 78 H HN 0.278 nan 8.280 nan 0.000 0.588 79 V N 2.397 122.210 119.914 -0.168 0.000 2.469 79 V HA -0.214 3.906 4.120 -0.000 0.000 0.251 79 V C 2.243 178.316 176.094 -0.036 0.000 1.064 79 V CA 2.345 64.513 62.300 -0.220 0.000 1.066 79 V CB -0.667 30.868 31.823 -0.481 0.000 0.667 79 V HN 1.065 nan 8.190 nan 0.000 0.461 80 G N -0.732 108.085 108.800 0.028 0.000 2.848 80 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.208 80 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.208 80 G C 0.166 175.061 174.900 -0.008 0.000 1.152 80 G CA -0.073 45.066 45.100 0.065 0.000 0.789 80 G HN 0.460 nan 8.290 nan 0.000 0.531 81 D N 0.796 121.184 120.400 -0.020 0.000 2.402 81 D HA 0.214 4.854 4.640 -0.000 0.000 0.235 81 D C 1.029 177.374 176.300 0.075 0.000 1.226 81 D CA -0.025 53.966 54.000 -0.014 0.000 0.918 81 D CB 1.278 41.969 40.800 -0.181 0.000 1.043 81 D HN 0.114 nan 8.370 nan 0.000 0.506 82 L N 1.338 122.676 121.223 0.193 0.000 2.700 82 L HA 0.252 4.592 4.340 -0.000 0.000 0.234 82 L C 1.480 178.492 176.870 0.237 0.000 1.156 82 L CA -0.223 54.736 54.840 0.199 0.000 0.946 82 L CB -0.181 42.021 42.059 0.240 0.000 1.216 82 L HN 0.553 nan 8.230 nan 0.000 0.493 83 G N 0.869 109.815 108.800 0.243 0.000 2.498 83 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.251 83 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.251 83 G C -0.386 174.641 174.900 0.213 0.000 1.170 83 G CA -0.504 44.716 45.100 0.200 0.000 0.944 83 G HN 0.256 nan 8.290 nan 0.000 0.567 84 N N -0.098 118.688 118.700 0.144 0.000 2.265 84 N HA 0.633 5.373 4.740 -0.000 0.000 0.300 84 N C -0.156 175.373 175.510 0.031 0.000 1.148 84 N CA 0.249 53.364 53.050 0.107 0.000 0.772 84 N CB 2.349 40.878 38.487 0.070 0.000 1.434 84 N HN 1.284 nan 8.380 nan 0.000 0.481 85 V N -1.442 118.467 119.914 -0.009 0.000 2.769 85 V HA 0.729 4.849 4.120 -0.000 0.000 0.312 85 V C -0.014 176.075 176.094 -0.009 0.000 1.058 85 V CA -0.457 61.769 62.300 -0.124 0.000 0.952 85 V CB 1.636 33.240 31.823 -0.365 0.000 1.019 85 V HN 0.563 nan 8.190 nan 0.000 0.445 86 T N 3.301 117.842 114.554 -0.022 0.000 2.791 86 T HA 0.751 5.101 4.350 -0.000 0.000 0.288 86 T C 0.083 174.799 174.700 0.026 0.000 0.999 86 T CA 0.079 62.193 62.100 0.024 0.000 0.952 86 T CB 1.157 70.025 68.868 -0.000 0.000 0.938 86 T HN 1.313 nan 8.240 nan 0.000 0.444 87 A N 3.517 126.389 122.820 0.087 0.000 2.327 87 A HA 0.619 4.939 4.320 -0.000 0.000 0.283 87 A C 0.419 178.024 177.584 0.035 0.000 1.127 87 A CA -0.812 51.253 52.037 0.047 0.000 0.810 87 A CB 0.263 19.313 19.000 0.083 0.000 1.066 87 A HN 0.857 nan 8.150 nan 0.000 0.492 88 D N 1.275 121.681 120.400 0.011 0.000 2.447 88 D HA 0.142 4.782 4.640 -0.000 0.000 0.265 88 D C 0.764 177.072 176.300 0.012 0.000 1.250 88 D CA -0.381 53.623 54.000 0.007 0.000 1.046 88 D CB 0.345 41.144 40.800 -0.003 0.000 1.095 88 D HN 0.460 nan 8.370 nan 0.000 0.555 89 K N -0.642 119.763 120.400 0.008 0.000 2.211 89 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 89 K C 1.025 177.629 176.600 0.007 0.000 1.047 89 K CA 0.916 57.208 56.287 0.009 0.000 0.935 89 K CB -0.361 32.143 32.500 0.005 0.000 0.728 89 K HN 0.353 nan 8.250 nan 0.000 0.452 90 N N 0.259 118.961 118.700 0.002 0.000 2.398 90 N HA -0.010 4.730 4.740 -0.000 0.000 0.188 90 N C 0.834 176.341 175.510 -0.005 0.000 1.122 90 N CA 0.908 53.957 53.050 -0.002 0.000 0.866 90 N CB 0.968 39.452 38.487 -0.006 0.000 0.970 90 N HN 0.447 nan 8.380 nan 0.000 0.462 91 G N 0.394 109.193 108.800 -0.002 0.000 2.136 91 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.242 91 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.242 91 G C -0.159 174.722 174.900 -0.030 0.000 0.989 91 G CA 0.048 45.142 45.100 -0.010 0.000 0.682 91 G HN 0.178 nan 8.290 nan 0.000 0.522 92 V N 0.600 120.499 119.914 -0.027 0.000 2.398 92 V HA 0.791 4.911 4.120 -0.000 0.000 0.286 92 V C 0.577 176.644 176.094 -0.046 0.000 1.026 92 V CA -0.208 62.068 62.300 -0.040 0.000 0.868 92 V CB 1.560 33.364 31.823 -0.032 0.000 0.982 92 V HN 1.130 nan 8.190 nan 0.000 0.443 93 A N 6.324 129.101 122.820 -0.072 0.000 2.288 93 A HA 0.806 5.126 4.320 -0.000 0.000 0.320 93 A C -0.676 176.846 177.584 -0.104 0.000 1.217 93 A CA -0.530 51.455 52.037 -0.087 0.000 0.840 93 A CB 0.553 19.481 19.000 -0.120 0.000 1.179 93 A HN 0.587 nan 8.150 nan 0.000 0.504 94 I N 3.203 123.717 120.570 -0.092 0.000 2.342 94 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 94 I C 0.040 176.080 176.117 -0.127 0.000 1.010 94 I CA -0.646 60.600 61.300 -0.090 0.000 1.308 94 I CB 1.078 39.042 38.000 -0.060 0.000 1.400 94 I HN 0.298 nan 8.210 nan 0.000 0.488 95 V N 6.054 125.877 119.914 -0.153 0.000 2.427 95 V HA 0.386 4.506 4.120 -0.000 0.000 0.286 95 V C -0.304 175.720 176.094 -0.116 0.000 1.034 95 V CA -0.378 61.801 62.300 -0.201 0.000 0.893 95 V CB 1.720 33.362 31.823 -0.301 0.000 0.982 95 V HN 0.737 nan 8.190 nan 0.000 0.452 96 D N 4.422 124.770 120.400 -0.088 0.000 2.411 96 D HA 0.445 5.085 4.640 -0.000 0.000 0.239 96 D C -1.033 175.255 176.300 -0.019 0.000 1.307 96 D CA -0.102 53.871 54.000 -0.044 0.000 0.930 96 D CB 0.539 41.318 40.800 -0.036 0.000 1.395 96 D HN 0.410 nan 8.370 nan 0.000 0.536 97 I N 2.066 122.638 120.570 0.004 0.000 2.569 97 I HA 0.502 4.672 4.170 -0.000 0.000 0.296 97 I C -0.482 175.667 176.117 0.054 0.000 1.028 97 I CA -1.236 60.089 61.300 0.042 0.000 1.082 97 I CB 2.380 40.437 38.000 0.095 0.000 1.264 97 I HN -0.006 nan 8.210 nan 0.000 0.429 98 V N 4.103 124.049 119.914 0.053 0.000 2.448 98 V HA 0.432 4.552 4.120 -0.000 0.000 0.295 98 V C -0.999 175.135 176.094 0.067 0.000 1.025 98 V CA -0.359 61.976 62.300 0.057 0.000 0.859 98 V CB 1.867 33.714 31.823 0.041 0.000 0.988 98 V HN 0.741 nan 8.190 nan 0.000 0.431 99 D N 5.014 125.463 120.400 0.082 0.000 2.934 99 D HA 0.568 5.208 4.640 -0.000 0.000 0.230 99 D C -2.149 174.195 176.300 0.073 0.000 1.204 99 D CA -1.324 52.721 54.000 0.075 0.000 0.873 99 D CB 3.418 44.274 40.800 0.094 0.000 1.645 99 D HN 0.282 nan 8.370 nan 0.000 0.502 100 P HA 0.115 nan 4.420 nan 0.000 0.252 100 P C 1.059 178.393 177.300 0.056 0.000 1.218 100 P CA 0.104 63.237 63.100 0.055 0.000 0.807 100 P CB 0.792 32.514 31.700 0.038 0.000 1.072 101 L N -0.057 121.186 121.223 0.033 0.000 2.221 101 L HA 0.165 4.505 4.340 -0.000 0.000 0.202 101 L C 1.610 178.511 176.870 0.052 0.000 1.074 101 L CA 0.182 55.017 54.840 -0.009 0.000 0.795 101 L CB -0.209 41.786 42.059 -0.105 0.000 0.960 101 L HN -0.130 nan 8.230 nan 0.000 0.458 102 I N -2.559 118.063 120.570 0.087 0.000 2.938 102 I HA 0.215 4.385 4.170 -0.000 0.000 0.285 102 I C 0.260 176.478 176.117 0.168 0.000 1.182 102 I CA 0.078 61.469 61.300 0.153 0.000 1.388 102 I CB 1.015 39.105 38.000 0.150 0.000 1.390 102 I HN -0.060 nan 8.210 nan 0.000 0.600 103 S N 3.613 119.420 115.700 0.177 0.000 2.638 103 S HA 0.548 5.018 4.470 -0.000 0.000 0.274 103 S C -0.068 174.572 174.600 0.065 0.000 1.157 103 S CA -0.939 57.340 58.200 0.132 0.000 0.826 103 S CB 1.694 64.990 63.200 0.159 0.000 1.139 103 S HN 0.737 nan 8.310 nan 0.000 0.474 104 L N 2.183 123.429 121.223 0.039 0.000 2.667 104 L HA 0.369 4.709 4.340 -0.000 0.000 0.232 104 L C 0.248 177.113 176.870 -0.007 0.000 1.138 104 L CA -0.015 54.821 54.840 -0.008 0.000 0.921 104 L CB 0.041 42.103 42.059 0.006 0.000 1.180 104 L HN 0.753 nan 8.230 nan 0.000 0.487 105 S N -2.012 113.695 115.700 0.010 0.000 2.615 105 S HA 0.797 5.267 4.470 -0.000 0.000 0.269 105 S C -0.095 174.500 174.600 -0.007 0.000 1.161 105 S CA -0.215 57.983 58.200 -0.002 0.000 0.817 105 S CB 2.032 65.231 63.200 -0.002 0.000 1.131 105 S HN 0.297 nan 8.310 nan 0.000 0.467 106 G N 1.086 109.870 108.800 -0.027 0.000 2.642 106 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.231 106 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.231 106 G C 0.343 175.197 174.900 -0.077 0.000 1.338 106 G CA 0.495 45.557 45.100 -0.063 0.000 0.883 106 G HN 1.006 nan 8.290 nan 0.000 0.570 107 E N -1.303 118.783 120.200 -0.189 0.000 2.110 107 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 107 E C 1.451 178.028 176.600 -0.038 0.000 0.988 107 E CA 1.459 57.733 56.400 -0.210 0.000 0.804 107 E CB -0.116 29.289 29.700 -0.491 0.000 0.745 107 E HN 0.462 nan 8.360 nan 0.000 0.458 108 Y N 0.142 120.521 120.300 0.131 0.000 2.537 108 Y HA 0.215 4.765 4.550 -0.000 0.000 0.303 108 Y C 0.583 176.634 175.900 0.252 0.000 1.176 108 Y CA -0.497 57.748 58.100 0.242 0.000 1.273 108 Y CB -0.326 38.211 38.460 0.129 0.000 1.110 108 Y HN -0.171 nan 8.280 nan 0.000 0.518 109 S N 1.438 117.264 115.700 0.209 0.000 2.549 109 S HA 0.097 4.567 4.470 -0.000 0.000 0.286 109 S C 1.274 175.821 174.600 -0.088 0.000 1.314 109 S CA -0.341 57.891 58.200 0.052 0.000 1.062 109 S CB 0.111 63.303 63.200 -0.014 0.000 0.865 109 S HN 0.505 nan 8.310 nan 0.000 0.498 110 I N 3.091 123.570 120.570 -0.151 0.000 3.956 110 I HA 0.376 4.546 4.170 -0.000 0.000 0.333 110 I C -0.189 175.745 176.117 -0.305 0.000 1.302 110 I CA -0.574 60.541 61.300 -0.308 0.000 1.122 110 I CB 0.032 37.877 38.000 -0.259 0.000 1.013 110 I HN 0.362 nan 8.210 nan 0.000 0.405 111 I N 3.670 124.102 120.570 -0.229 0.000 2.683 111 I HA 0.123 4.293 4.170 -0.000 0.000 0.286 111 I C 1.576 177.593 176.117 -0.166 0.000 1.175 111 I CA 1.248 62.433 61.300 -0.193 0.000 1.429 111 I CB -0.266 37.659 38.000 -0.125 0.000 1.371 111 I HN 0.607 nan 8.210 nan 0.000 0.569 112 G N 6.074 114.790 108.800 -0.139 0.000 2.176 112 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 112 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 112 G C 0.641 175.473 174.900 -0.113 0.000 0.979 112 G CA -0.093 44.947 45.100 -0.101 0.000 0.641 112 G HN 0.585 nan 8.290 nan 0.000 0.530 113 R N -0.556 119.838 120.500 -0.178 0.000 2.867 113 R HA 0.703 5.043 4.340 -0.000 0.000 0.227 113 R C -0.508 175.724 176.300 -0.113 0.000 1.372 113 R CA -0.266 55.725 56.100 -0.182 0.000 1.083 113 R CB 0.630 30.714 30.300 -0.360 0.000 1.596 113 R HN 0.121 nan 8.270 nan 0.000 0.522 114 T N 1.419 115.934 114.554 -0.065 0.000 2.792 114 T HA 0.314 4.664 4.350 -0.000 0.000 0.280 114 T C -0.630 174.061 174.700 -0.015 0.000 0.990 114 T CA -0.566 61.519 62.100 -0.026 0.000 0.960 114 T CB 1.252 70.123 68.868 0.004 0.000 0.939 114 T HN 0.218 nan 8.240 nan 0.000 0.439 115 M N 4.352 123.934 119.600 -0.030 0.000 2.188 115 M HA 0.536 5.016 4.480 -0.000 0.000 0.357 115 M C -1.205 175.038 176.300 -0.095 0.000 1.204 115 M CA -0.371 54.889 55.300 -0.067 0.000 1.095 115 M CB 0.553 33.157 32.600 0.006 0.000 1.604 115 M HN 0.368 nan 8.290 nan 0.000 0.464 116 V N 5.186 125.019 119.914 -0.136 0.000 2.656 116 V HA 0.633 4.753 4.120 -0.000 0.000 0.307 116 V C -1.242 174.776 176.094 -0.126 0.000 1.051 116 V CA -0.939 61.244 62.300 -0.195 0.000 0.893 116 V CB 2.092 33.672 31.823 -0.404 0.000 0.999 116 V HN 0.633 nan 8.190 nan 0.000 0.426 117 V N 4.806 124.667 119.914 -0.088 0.000 2.417 117 V HA 0.587 4.707 4.120 -0.000 0.000 0.291 117 V C -0.484 175.554 176.094 -0.093 0.000 1.024 117 V CA -0.186 62.150 62.300 0.060 0.000 0.861 117 V CB 1.316 33.213 31.823 0.123 0.000 0.985 117 V HN 0.908 nan 8.190 nan 0.000 0.436 118 H N 3.555 122.694 119.070 0.114 0.000 2.544 118 H HA 0.322 4.878 4.556 0.000 0.000 0.342 118 H C 0.593 176.065 175.328 0.241 0.000 1.185 118 H CA -0.047 56.087 56.048 0.144 0.000 1.264 118 H CB 2.159 32.017 29.762 0.160 0.000 1.607 118 H HN 0.832 nan 8.280 nan 0.000 0.550 119 E N 1.114 121.515 120.200 0.335 0.000 2.106 119 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 119 E C -0.337 176.406 176.600 0.239 0.000 0.984 119 E CA 1.119 57.696 56.400 0.294 0.000 0.806 119 E CB 0.403 30.215 29.700 0.186 0.000 0.750 119 E HN 0.406 nan 8.360 nan 0.000 0.458 120 K N 0.115 120.609 120.400 0.158 0.000 2.313 120 K HA 0.403 4.723 4.320 -0.000 0.000 0.235 120 K C -2.673 173.919 176.600 -0.013 0.000 1.035 120 K CA -2.370 53.921 56.287 0.007 0.000 0.868 120 K CB 1.551 34.069 32.500 0.030 0.000 1.232 120 K HN -0.160 nan 8.250 nan 0.000 0.459 121 P HA -0.031 nan 4.420 nan 0.000 0.271 121 P C -1.142 176.186 177.300 0.046 0.000 1.218 121 P CA -0.060 63.026 63.100 -0.023 0.000 0.780 121 P CB 0.419 32.096 31.700 -0.038 0.000 0.901 122 D N 1.575 122.036 120.400 0.102 0.000 2.249 122 D HA 0.026 4.666 4.640 -0.000 0.000 0.246 122 D C 0.352 176.734 176.300 0.137 0.000 1.114 122 D CA -0.303 53.801 54.000 0.174 0.000 0.854 122 D CB 0.564 41.565 40.800 0.334 0.000 1.132 122 D HN 0.302 nan 8.370 nan 0.000 0.461 123 D N 3.848 124.318 120.400 0.115 0.000 2.336 123 D HA -0.060 4.580 4.640 -0.000 0.000 0.229 123 D C 1.165 177.524 176.300 0.097 0.000 1.061 123 D CA -0.062 53.987 54.000 0.082 0.000 0.875 123 D CB -0.559 40.270 40.800 0.049 0.000 0.904 123 D HN 0.565 nan 8.370 nan 0.000 0.525 124 L N -1.564 119.754 121.223 0.159 0.000 4.232 124 L HA -0.238 4.102 4.340 -0.000 0.000 0.415 124 L C 1.367 178.263 176.870 0.042 0.000 1.168 124 L CA 0.218 55.104 54.840 0.076 0.000 0.966 124 L CB -2.204 39.868 42.059 0.021 0.000 2.052 124 L HN 0.429 nan 8.230 nan 0.000 0.887 125 G N -0.280 108.619 108.800 0.165 0.000 2.176 125 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.253 125 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.253 125 G C 0.570 175.492 174.900 0.037 0.000 0.979 125 G CA 0.486 45.649 45.100 0.104 0.000 0.641 125 G HN 0.502 nan 8.290 nan 0.000 0.530 126 R N 0.253 120.773 120.500 0.033 0.000 2.609 126 R HA 0.375 4.715 4.340 -0.000 0.000 0.326 126 R C 2.122 178.431 176.300 0.015 0.000 1.090 126 R CA 0.421 56.530 56.100 0.014 0.000 1.072 126 R CB 0.324 30.630 30.300 0.009 0.000 1.330 126 R HN 0.264 nan 8.270 nan 0.000 0.572 127 G N -0.444 108.367 108.800 0.018 0.000 2.813 127 G HA2 0.100 4.060 3.960 -0.000 0.000 0.209 127 G HA3 0.100 4.060 3.960 -0.000 0.000 0.209 127 G C 1.109 176.012 174.900 0.005 0.000 1.150 127 G CA 0.577 45.684 45.100 0.011 0.000 0.785 127 G HN 0.451 nan 8.290 nan 0.000 0.535 128 G N 0.285 109.087 108.800 0.003 0.000 2.320 128 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.242 128 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.242 128 G C 0.515 175.414 174.900 -0.002 0.000 1.033 128 G CA 0.602 45.702 45.100 0.000 0.000 0.620 128 G HN 1.003 nan 8.290 nan 0.000 0.517 129 N N 0.195 118.894 118.700 -0.002 0.000 2.530 129 N HA 0.529 5.269 4.740 -0.000 0.000 0.283 129 N C 0.861 176.367 175.510 -0.007 0.000 1.238 129 N CA -0.042 53.005 53.050 -0.005 0.000 0.971 129 N CB 0.572 39.056 38.487 -0.006 0.000 1.195 129 N HN 0.203 nan 8.380 nan 0.000 0.583 130 E N -0.733 119.461 120.200 -0.010 0.000 2.072 130 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 130 E C 0.894 177.482 176.600 -0.021 0.000 0.985 130 E CA 0.980 57.373 56.400 -0.012 0.000 0.801 130 E CB 0.040 29.734 29.700 -0.011 0.000 0.750 130 E HN 0.658 nan 8.360 nan 0.000 0.452 131 E N 0.446 120.630 120.200 -0.027 0.000 2.160 131 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 131 E C 1.909 178.469 176.600 -0.067 0.000 0.991 131 E CA 1.238 57.610 56.400 -0.047 0.000 0.810 131 E CB -0.417 29.260 29.700 -0.039 0.000 0.742 131 E HN 0.126 nan 8.360 nan 0.000 0.466 132 S N -0.906 114.771 115.700 -0.039 0.000 2.374 132 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 132 S C 1.928 176.529 174.600 0.001 0.000 1.037 132 S CA 2.178 60.366 58.200 -0.022 0.000 1.024 132 S CB -0.722 62.482 63.200 0.007 0.000 0.861 132 S HN 0.573 nan 8.310 nan 0.000 0.456 133 T N -1.948 112.606 114.554 0.001 0.000 3.148 133 T HA 0.264 4.614 4.350 -0.000 0.000 0.253 133 T C 1.281 175.995 174.700 0.023 0.000 1.134 133 T CA 0.252 62.365 62.100 0.022 0.000 1.051 133 T CB -0.027 68.841 68.868 0.001 0.000 0.959 133 T HN 0.451 nan 8.240 nan 0.000 0.525 134 K N 0.808 121.183 120.400 -0.042 0.000 2.312 134 K HA 0.129 4.449 4.320 -0.000 0.000 0.206 134 K C 2.180 178.644 176.600 -0.226 0.000 1.121 134 K CA 1.054 57.315 56.287 -0.044 0.000 0.923 134 K CB 0.395 32.851 32.500 -0.074 0.000 1.162 134 K HN 0.417 nan 8.250 nan 0.000 0.478 135 T N -3.209 111.097 114.554 -0.413 0.000 3.004 135 T HA 0.236 4.586 4.350 -0.000 0.000 0.266 135 T C 1.240 175.469 174.700 -0.786 0.000 0.986 135 T CA 0.477 62.211 62.100 -0.611 0.000 0.902 135 T CB 1.020 69.692 68.868 -0.326 0.000 1.118 135 T HN 0.327 nan 8.240 nan 0.000 0.522 136 G N 2.555 110.957 108.800 -0.662 0.000 2.148 136 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.254 136 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.254 136 G C 0.431 175.280 174.900 -0.085 0.000 0.981 136 G CA 0.116 45.082 45.100 -0.224 0.000 0.670 136 G HN 0.652 nan 8.290 nan 0.000 0.528 137 N N -2.027 116.606 118.700 -0.111 0.000 2.725 137 N HA -0.278 4.462 4.740 -0.000 0.000 0.249 137 N C 1.488 176.984 175.510 -0.023 0.000 1.103 137 N CA 1.489 54.509 53.050 -0.049 0.000 0.707 137 N CB -1.347 37.128 38.487 -0.020 0.000 1.043 137 N HN 1.567 nan 8.380 nan 0.000 0.553 138 A N -0.012 122.777 122.820 -0.052 0.000 2.172 138 A HA 0.364 4.684 4.320 -0.000 0.000 0.216 138 A C 1.596 179.216 177.584 0.060 0.000 1.154 138 A CA 1.891 53.911 52.037 -0.028 0.000 0.701 138 A CB -0.289 18.638 19.000 -0.122 0.000 0.789 138 A HN 1.229 nan 8.150 nan 0.000 0.465 139 G N -0.643 108.195 108.800 0.064 0.000 2.593 139 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.237 139 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.237 139 G C 0.378 175.446 174.900 0.281 0.000 1.312 139 G CA 0.406 45.590 45.100 0.140 0.000 0.896 139 G HN 1.785 nan 8.290 nan 0.000 0.574 140 S N -0.307 115.522 115.700 0.215 0.000 2.589 140 S HA 0.532 5.002 4.470 -0.000 0.000 0.265 140 S C 0.527 175.224 174.600 0.162 0.000 1.342 140 S CA 0.451 58.763 58.200 0.185 0.000 1.005 140 S CB 0.808 64.067 63.200 0.099 0.000 0.909 140 S HN 0.827 nan 8.310 nan 0.000 0.555 141 R N 1.609 122.114 120.500 0.009 0.000 2.205 141 R HA 0.330 4.670 4.340 -0.000 0.000 0.342 141 R C 0.586 176.823 176.300 -0.105 0.000 1.058 141 R CA -0.305 55.682 56.100 -0.189 0.000 0.904 141 R CB 0.307 30.480 30.300 -0.211 0.000 1.089 141 R HN 0.639 nan 8.270 nan 0.000 0.471 142 L N 1.465 122.631 121.223 -0.095 0.000 2.131 142 L HA 0.102 4.442 4.340 -0.000 0.000 0.206 142 L C 0.859 177.691 176.870 -0.064 0.000 1.087 142 L CA 0.786 55.594 54.840 -0.053 0.000 0.767 142 L CB -0.005 42.028 42.059 -0.043 0.000 0.917 142 L HN 0.644 nan 8.230 nan 0.000 0.441 143 A N -1.299 121.469 122.820 -0.087 0.000 2.605 143 A HA 0.602 4.922 4.320 -0.000 0.000 0.294 143 A C -1.144 176.391 177.584 -0.082 0.000 1.062 143 A CA -0.559 51.438 52.037 -0.067 0.000 0.682 143 A CB 1.143 20.115 19.000 -0.047 0.000 1.278 143 A HN 0.228 nan 8.150 nan 0.000 0.410 144 c N -0.931 117.631 118.600 -0.064 0.000 3.320 144 c HA 1.064 5.634 4.570 -0.000 0.000 0.335 144 c C 0.105 174.175 174.090 -0.033 0.000 1.430 144 c CA -0.132 56.157 56.329 -0.066 0.000 1.271 144 c CB 1.218 43.665 42.510 -0.104 0.000 1.609 144 c HN 2.487 nan 8.230 nan 0.000 0.457 145 G N -0.269 108.517 108.800 -0.023 0.000 2.673 145 G HA2 0.615 4.575 3.960 -0.000 0.000 0.292 145 G HA3 0.615 4.575 3.960 -0.000 0.000 0.292 145 G C -1.636 173.257 174.900 -0.011 0.000 1.450 145 G CA -0.487 44.607 45.100 -0.010 0.000 0.837 145 G HN 1.240 nan 8.290 nan 0.000 0.505 146 V N 1.306 121.212 119.914 -0.013 0.000 2.583 146 V HA 0.287 4.407 4.120 -0.000 0.000 0.287 146 V C 0.592 176.666 176.094 -0.034 0.000 1.051 146 V CA -0.300 61.984 62.300 -0.026 0.000 1.010 146 V CB 1.273 33.084 31.823 -0.021 0.000 0.988 146 V HN 0.538 nan 8.190 nan 0.000 0.478 147 I N 4.341 124.864 120.570 -0.079 0.000 2.379 147 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 147 I C 0.942 176.994 176.117 -0.109 0.000 1.063 147 I CA 0.592 61.814 61.300 -0.130 0.000 1.351 147 I CB 0.609 38.419 38.000 -0.318 0.000 1.410 147 I HN 0.756 nan 8.210 nan 0.000 0.505 148 G N 6.374 115.139 108.800 -0.059 0.000 2.600 148 G HA2 0.684 4.644 3.960 -0.000 0.000 0.303 148 G HA3 0.684 4.644 3.960 -0.000 0.000 0.303 148 G C -0.548 174.339 174.900 -0.021 0.000 1.253 148 G CA -0.855 44.222 45.100 -0.038 0.000 0.974 148 G HN 0.450 nan 8.290 nan 0.000 0.483 149 I N 1.143 121.705 120.570 -0.012 0.000 2.556 149 I HA 0.363 4.533 4.170 -0.000 0.000 0.284 149 I C 0.884 177.021 176.117 0.032 0.000 1.114 149 I CA 0.102 61.406 61.300 0.006 0.000 1.418 149 I CB 1.126 39.126 38.000 0.000 0.000 1.394 149 I HN 0.501 nan 8.210 nan 0.000 0.552 150 A N 7.043 129.898 122.820 0.057 0.000 2.350 150 A HA 0.542 4.862 4.320 -0.000 0.000 0.318 150 A C -0.174 177.447 177.584 0.062 0.000 1.132 150 A CA -0.776 51.307 52.037 0.076 0.000 0.811 150 A CB 1.206 20.285 19.000 0.131 0.000 1.313 150 A HN 0.717 nan 8.150 nan 0.000 0.454 151 K N 0.000 120.434 120.400 0.057 0.000 2.780 151 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 151 K CA 0.000 56.312 56.287 0.042 0.000 0.838 151 K CB 0.000 32.521 32.500 0.035 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543