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 1qkk_1_A DATA FIRST_RESID 5 DATA SEQUENCE PSVFLIDDDR DLRKAMQQTL ELAGFTVSSF ASATEALAGL SADFAGIVIS DATA SEQUENCE DIRMPGMDGL ALFRKILALD PDLPMILVTG HGDIPMAVQA IQDGAYDFIA DATA SEQUENCE KPFAADRLVQ SARRAEEKRR LVMENRSLRR AAEAASEGLK 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.331 177.300 0.051 0.000 1.155 5 P CA 0.000 63.015 63.100 -0.141 0.000 0.800 5 P CB 0.000 31.455 31.700 -0.408 0.000 0.726 6 S N -0.019 115.741 115.700 0.100 0.000 2.566 6 S HA 0.889 5.359 4.470 -0.000 0.000 0.298 6 S C -0.630 174.153 174.600 0.306 0.000 1.083 6 S CA -0.705 57.616 58.200 0.200 0.000 0.978 6 S CB 2.175 65.425 63.200 0.083 0.000 1.073 6 S HN 0.375 nan 8.310 nan 0.000 0.491 7 V N 2.068 122.231 119.914 0.415 0.000 2.808 7 V HA 0.510 4.630 4.120 -0.000 0.000 0.308 7 V C -1.655 174.799 176.094 0.602 0.000 1.099 7 V CA -0.639 61.905 62.300 0.407 0.000 0.920 7 V CB 1.778 33.681 31.823 0.134 0.000 1.014 7 V HN 0.897 nan 8.190 nan 0.000 0.425 8 F N 4.711 124.837 119.950 0.292 0.000 2.385 8 F HA 0.653 5.180 4.527 -0.000 0.000 0.360 8 F C -0.187 175.733 175.800 0.200 0.000 1.122 8 F CA -0.973 57.188 58.000 0.269 0.000 1.090 8 F CB 1.563 40.598 39.000 0.059 0.000 1.150 8 F HN 0.307 nan 8.300 nan 0.000 0.472 9 L N 6.194 127.603 121.223 0.311 0.000 2.296 9 L HA 0.690 5.030 4.340 -0.000 0.000 0.286 9 L C -1.216 175.786 176.870 0.221 0.000 1.023 9 L CA -0.356 54.601 54.840 0.194 0.000 0.812 9 L CB 0.877 42.996 42.059 0.099 0.000 1.223 9 L HN 0.389 nan 8.230 nan 0.000 0.421 10 I N 5.082 125.752 120.570 0.167 0.000 2.447 10 I HA 0.581 4.751 4.170 -0.000 0.000 0.287 10 I C -0.705 175.474 176.117 0.103 0.000 1.023 10 I CA -0.197 61.192 61.300 0.148 0.000 1.083 10 I CB 1.775 39.842 38.000 0.111 0.000 1.245 10 I HN 0.527 nan 8.210 nan 0.000 0.434 11 D N 3.368 123.821 120.400 0.089 0.000 2.706 11 D HA 0.098 4.738 4.640 -0.000 0.000 0.225 11 D C -0.365 175.967 176.300 0.053 0.000 1.241 11 D CA -0.268 53.774 54.000 0.069 0.000 0.784 11 D CB 2.761 43.605 40.800 0.073 0.000 1.521 11 D HN 0.603 nan 8.370 nan 0.000 0.461 12 D N 0.533 120.958 120.400 0.041 0.000 2.289 12 D HA -0.077 4.563 4.640 -0.000 0.000 0.207 12 D C 0.090 176.402 176.300 0.020 0.000 0.966 12 D CA 0.327 54.345 54.000 0.030 0.000 0.868 12 D CB 0.344 41.158 40.800 0.024 0.000 0.943 12 D HN 0.204 nan 8.370 nan 0.000 0.514 13 D N 0.576 120.988 120.400 0.020 0.000 2.374 13 D HA -0.008 4.632 4.640 -0.000 0.000 0.240 13 D C 1.225 177.530 176.300 0.009 0.000 1.229 13 D CA -0.164 53.841 54.000 0.009 0.000 0.895 13 D CB 0.544 41.345 40.800 0.002 0.000 1.046 13 D HN -0.076 nan 8.370 nan 0.000 0.498 14 R N 3.254 123.756 120.500 0.004 0.000 2.096 14 R HA -0.162 4.178 4.340 -0.000 0.000 0.240 14 R C 0.693 176.992 176.300 -0.003 0.000 1.139 14 R CA 1.429 57.529 56.100 -0.000 0.000 0.952 14 R CB -0.122 30.175 30.300 -0.004 0.000 0.854 14 R HN 0.560 nan 8.270 nan 0.000 0.436 15 D N 0.364 120.761 120.400 -0.006 0.000 2.117 15 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 15 D C 1.932 178.227 176.300 -0.007 0.000 0.982 15 D CA 0.777 54.772 54.000 -0.009 0.000 0.828 15 D CB -0.328 40.463 40.800 -0.015 0.000 0.967 15 D HN 0.139 nan 8.370 nan 0.000 0.464 16 L N 1.215 122.433 121.223 -0.009 0.000 2.046 16 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 16 L C 2.253 179.142 176.870 0.032 0.000 1.077 16 L CA 1.580 56.417 54.840 -0.005 0.000 0.747 16 L CB -0.392 41.658 42.059 -0.015 0.000 0.896 16 L HN -0.142 nan 8.230 nan 0.000 0.432 17 R N -0.620 119.898 120.500 0.031 0.000 2.081 17 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 17 R C 2.077 178.391 176.300 0.024 0.000 1.131 17 R CA 1.273 57.396 56.100 0.037 0.000 0.960 17 R CB -0.017 30.298 30.300 0.025 0.000 0.856 17 R HN 0.282 nan 8.270 nan 0.000 0.436 18 K N 0.214 120.620 120.400 0.010 0.000 2.057 18 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 18 K C 1.971 178.581 176.600 0.016 0.000 1.050 18 K CA 1.344 57.633 56.287 0.004 0.000 0.935 18 K CB -0.479 32.019 32.500 -0.003 0.000 0.715 18 K HN 0.230 nan 8.250 nan 0.000 0.439 19 A N 1.338 124.171 122.820 0.022 0.000 1.902 19 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 19 A C 2.318 179.938 177.584 0.059 0.000 1.181 19 A CA 1.590 53.646 52.037 0.032 0.000 0.623 19 A CB -0.431 18.580 19.000 0.019 0.000 0.818 19 A HN 0.199 nan 8.150 nan 0.000 0.443 20 M N -1.157 118.492 119.600 0.081 0.000 2.117 20 M HA -0.213 4.267 4.480 -0.000 0.000 0.262 20 M C 2.524 178.851 176.300 0.046 0.000 1.065 20 M CA 2.026 57.386 55.300 0.100 0.000 1.114 20 M CB -0.370 32.309 32.600 0.130 0.000 1.361 20 M HN 0.663 nan 8.290 nan 0.000 0.408 21 Q N 0.565 120.385 119.800 0.032 0.000 2.084 21 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 21 Q C 1.922 177.940 176.000 0.031 0.000 0.978 21 Q CA 1.665 57.479 55.803 0.020 0.000 0.844 21 Q CB 0.014 28.754 28.738 0.003 0.000 0.898 21 Q HN 0.568 nan 8.270 nan 0.000 0.426 22 Q N -0.621 119.198 119.800 0.032 0.000 2.084 22 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 22 Q C 2.123 178.153 176.000 0.050 0.000 0.978 22 Q CA 1.906 57.731 55.803 0.037 0.000 0.844 22 Q CB -0.035 28.720 28.738 0.029 0.000 0.898 22 Q HN 0.394 nan 8.270 nan 0.000 0.426 23 T N 1.592 116.178 114.554 0.053 0.000 2.708 23 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 23 T C 1.897 176.640 174.700 0.072 0.000 1.037 23 T CA 1.017 63.155 62.100 0.062 0.000 1.146 23 T CB -0.239 68.671 68.868 0.069 0.000 0.865 23 T HN 0.160 nan 8.240 nan 0.000 0.435 24 L N 0.562 121.812 121.223 0.045 0.000 2.056 24 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 24 L C 2.736 179.739 176.870 0.222 0.000 1.078 24 L CA 1.395 56.270 54.840 0.059 0.000 0.749 24 L CB -0.555 41.435 42.059 -0.115 0.000 0.901 24 L HN 0.320 nan 8.230 nan 0.000 0.433 25 E N 0.176 120.461 120.200 0.142 0.000 2.110 25 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 25 E C 2.248 178.917 176.600 0.115 0.000 0.988 25 E CA 0.987 57.468 56.400 0.136 0.000 0.804 25 E CB -0.113 29.636 29.700 0.081 0.000 0.745 25 E HN 0.465 nan 8.360 nan 0.000 0.458 26 L N 0.155 121.436 121.223 0.097 0.000 2.465 26 L HA -0.031 4.309 4.340 -0.000 0.000 0.224 26 L C 2.028 178.950 176.870 0.088 0.000 1.145 26 L CA 0.325 55.209 54.840 0.075 0.000 0.834 26 L CB -0.056 42.039 42.059 0.059 0.000 0.944 26 L HN 0.096 nan 8.230 nan 0.000 0.451 27 A N -0.723 122.187 122.820 0.149 0.000 2.307 27 A HA 0.414 4.734 4.320 -0.000 0.000 0.218 27 A C 1.628 179.275 177.584 0.104 0.000 1.228 27 A CA 0.591 52.732 52.037 0.172 0.000 0.857 27 A CB -0.120 19.059 19.000 0.298 0.000 0.897 27 A HN 0.450 nan 8.150 nan 0.000 0.495 28 G N -1.785 107.061 108.800 0.076 0.000 2.176 28 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.232 28 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.232 28 G C -0.067 174.769 174.900 -0.107 0.000 0.986 28 G CA 0.019 45.087 45.100 -0.053 0.000 0.643 28 G HN 0.299 nan 8.290 nan 0.000 0.522 29 F N 1.361 121.319 119.950 0.014 0.000 2.371 29 F HA 0.599 5.126 4.527 -0.000 0.000 0.329 29 F C 1.076 176.895 175.800 0.033 0.000 1.107 29 F CA -0.079 57.934 58.000 0.023 0.000 1.137 29 F CB 1.514 40.534 39.000 0.033 0.000 1.214 29 F HN -0.092 nan 8.300 nan 0.000 0.536 30 T N 2.958 117.657 114.554 0.241 0.000 2.733 30 T HA 0.503 4.853 4.350 -0.000 0.000 0.294 30 T C -0.467 174.362 174.700 0.214 0.000 0.956 30 T CA -0.484 61.718 62.100 0.170 0.000 0.987 30 T CB 0.632 69.578 68.868 0.129 0.000 0.920 30 T HN 0.236 nan 8.240 nan 0.000 0.470 31 V N 3.268 123.273 119.914 0.152 0.000 2.513 31 V HA 0.525 4.645 4.120 -0.000 0.000 0.299 31 V C 0.085 176.201 176.094 0.037 0.000 1.035 31 V CA -0.785 61.590 62.300 0.125 0.000 0.889 31 V CB 2.045 33.912 31.823 0.074 0.000 0.988 31 V HN 0.868 nan 8.190 nan 0.000 0.440 32 S N 2.807 118.512 115.700 0.010 0.000 2.566 32 S HA 0.497 4.967 4.470 -0.000 0.000 0.324 32 S C -0.028 174.322 174.600 -0.418 0.000 1.081 32 S CA -0.584 57.442 58.200 -0.289 0.000 1.105 32 S CB 1.326 64.287 63.200 -0.400 0.000 0.981 32 S HN 0.941 nan 8.310 nan 0.000 0.464 33 S N 2.891 118.272 115.700 -0.531 0.000 2.489 33 S HA 0.837 5.307 4.470 -0.000 0.000 0.291 33 S C -0.791 173.403 174.600 -0.676 0.000 1.151 33 S CA -0.587 57.388 58.200 -0.375 0.000 1.082 33 S CB 0.318 63.409 63.200 -0.182 0.000 1.019 33 S HN 0.394 nan 8.310 nan 0.000 0.492 34 F N 0.122 120.009 119.950 -0.106 0.000 2.576 34 F HA 0.732 5.259 4.527 -0.000 0.000 0.313 34 F C 0.813 176.586 175.800 -0.045 0.000 1.078 34 F CA -1.159 56.787 58.000 -0.090 0.000 0.921 34 F CB 1.959 40.892 39.000 -0.111 0.000 1.232 34 F HN 0.744 nan 8.300 nan 0.000 0.459 35 A N 0.582 123.489 122.820 0.146 0.000 2.267 35 A HA 0.370 4.690 4.320 -0.000 0.000 0.213 35 A C 0.206 177.842 177.584 0.086 0.000 1.192 35 A CA 0.509 52.597 52.037 0.084 0.000 0.851 35 A CB -0.355 18.671 19.000 0.044 0.000 0.881 35 A HN 0.583 nan 8.150 nan 0.000 0.494 36 S N -1.957 113.812 115.700 0.115 0.000 2.571 36 S HA 0.646 5.116 4.470 -0.000 0.000 0.284 36 S C 0.613 175.221 174.600 0.014 0.000 1.128 36 S CA -0.020 58.216 58.200 0.059 0.000 0.970 36 S CB 1.715 64.943 63.200 0.045 0.000 1.039 36 S HN 0.751 nan 8.310 nan 0.000 0.485 37 A N 2.876 125.692 122.820 -0.007 0.000 1.972 37 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 37 A C 2.008 179.538 177.584 -0.091 0.000 1.169 37 A CA 2.104 54.113 52.037 -0.048 0.000 0.635 37 A CB -1.561 17.431 19.000 -0.013 0.000 0.810 37 A HN 0.882 nan 8.150 nan 0.000 0.446 38 T N -0.427 114.093 114.554 -0.057 0.000 2.708 38 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 38 T C 1.848 176.492 174.700 -0.092 0.000 1.037 38 T CA 1.602 63.667 62.100 -0.059 0.000 1.146 38 T CB -0.221 68.630 68.868 -0.027 0.000 0.865 38 T HN 0.743 nan 8.240 nan 0.000 0.435 39 E N 0.916 121.063 120.200 -0.088 0.000 2.110 39 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 39 E C 2.366 178.742 176.600 -0.374 0.000 0.988 39 E CA 0.949 57.294 56.400 -0.092 0.000 0.804 39 E CB -0.223 29.529 29.700 0.085 0.000 0.745 39 E HN 0.474 nan 8.360 nan 0.000 0.458 40 A N 1.093 123.480 122.820 -0.721 0.000 1.877 40 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 40 A C 2.156 179.513 177.584 -0.378 0.000 1.186 40 A CA 1.335 52.684 52.037 -1.147 0.000 0.620 40 A CB -0.768 17.700 19.000 -0.887 0.000 0.822 40 A HN 0.400 nan 8.150 nan 0.000 0.443 41 L N -0.003 121.077 121.223 -0.239 0.000 2.079 41 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 41 L C 2.585 179.384 176.870 -0.117 0.000 1.081 41 L CA 2.137 56.887 54.840 -0.150 0.000 0.752 41 L CB -0.768 41.226 42.059 -0.108 0.000 0.896 41 L HN 0.360 nan 8.230 nan 0.000 0.433 42 A N -0.768 121.992 122.820 -0.100 0.000 2.024 42 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 42 A C 2.149 179.724 177.584 -0.014 0.000 1.164 42 A CA 1.474 53.482 52.037 -0.048 0.000 0.643 42 A CB -1.263 17.721 19.000 -0.027 0.000 0.806 42 A HN 0.542 nan 8.150 nan 0.000 0.451 43 G N -1.348 107.465 108.800 0.022 0.000 3.088 43 G HA2 0.416 4.376 3.960 -0.000 0.000 0.217 43 G HA3 0.416 4.376 3.960 -0.000 0.000 0.217 43 G C 0.361 175.195 174.900 -0.109 0.000 1.159 43 G CA -0.297 44.870 45.100 0.112 0.000 0.760 43 G HN 0.359 nan 8.290 nan 0.000 0.550 44 L N 1.496 122.575 121.223 -0.240 0.000 2.343 44 L HA 0.648 4.988 4.340 -0.000 0.000 0.275 44 L C 0.322 177.081 176.870 -0.184 0.000 1.056 44 L CA -0.506 54.086 54.840 -0.412 0.000 0.804 44 L CB 1.898 43.688 42.059 -0.448 0.000 1.203 44 L HN 0.205 nan 8.230 nan 0.000 0.440 45 S N 0.396 116.022 115.700 -0.122 0.000 2.643 45 S HA 0.517 4.987 4.470 -0.000 0.000 0.270 45 S C 0.172 174.779 174.600 0.011 0.000 1.166 45 S CA -0.173 58.005 58.200 -0.036 0.000 0.815 45 S CB 1.387 64.584 63.200 -0.006 0.000 1.139 45 S HN 0.626 nan 8.310 nan 0.000 0.472 46 A N 0.096 122.921 122.820 0.009 0.000 2.172 46 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 46 A C 1.152 178.754 177.584 0.031 0.000 1.154 46 A CA 1.511 53.559 52.037 0.018 0.000 0.701 46 A CB -0.862 18.141 19.000 0.004 0.000 0.789 46 A HN 0.738 nan 8.150 nan 0.000 0.465 47 D N -1.614 118.812 120.400 0.042 0.000 2.348 47 D HA 0.092 4.732 4.640 -0.000 0.000 0.211 47 D C 0.128 176.465 176.300 0.062 0.000 0.998 47 D CA -0.099 53.924 54.000 0.038 0.000 0.873 47 D CB -0.175 40.645 40.800 0.035 0.000 0.925 47 D HN 0.377 nan 8.370 nan 0.000 0.524 48 F N 1.623 121.520 119.950 -0.088 0.000 2.590 48 F HA 0.162 4.689 4.527 -0.000 0.000 0.389 48 F C 1.214 176.957 175.800 -0.095 0.000 1.049 48 F CA -0.694 57.231 58.000 -0.125 0.000 1.199 48 F CB 0.796 39.662 39.000 -0.223 0.000 1.058 48 F HN -0.107 nan 8.300 nan 0.000 0.556 49 A N 4.926 127.380 122.820 -0.609 0.000 2.307 49 A HA 0.452 4.772 4.320 -0.000 0.000 0.218 49 A C 1.089 178.291 177.584 -0.637 0.000 1.228 49 A CA 0.549 52.300 52.037 -0.477 0.000 0.857 49 A CB -0.989 17.837 19.000 -0.289 0.000 0.897 49 A HN 0.864 nan 8.150 nan 0.000 0.495 50 G N -0.377 107.633 108.800 -1.317 0.000 2.990 50 G HA2 0.623 4.583 3.960 -0.000 0.000 0.208 50 G HA3 0.623 4.583 3.960 -0.000 0.000 0.208 50 G C -0.120 174.646 174.900 -0.223 0.000 1.334 50 G CA -0.220 44.419 45.100 -0.768 0.000 1.024 50 G HN 0.654 nan 8.290 nan 0.000 0.574 51 I N -3.002 117.639 120.570 0.119 0.000 3.108 51 I HA 0.828 4.998 4.170 -0.000 0.000 0.312 51 I C -1.144 175.147 176.117 0.289 0.000 1.095 51 I CA -1.244 60.162 61.300 0.177 0.000 1.000 51 I CB 2.245 40.272 38.000 0.045 0.000 1.229 51 I HN 0.242 nan 8.210 nan 0.000 0.454 52 V N 3.570 123.591 119.914 0.178 0.000 2.604 52 V HA 0.520 4.640 4.120 -0.000 0.000 0.305 52 V C -0.259 175.905 176.094 0.116 0.000 1.043 52 V CA -0.399 62.001 62.300 0.167 0.000 0.888 52 V CB 1.781 33.669 31.823 0.109 0.000 0.995 52 V HN 0.506 nan 8.190 nan 0.000 0.429 53 I N 3.536 124.174 120.570 0.114 0.000 2.439 53 I HA 0.523 4.693 4.170 -0.000 0.000 0.283 53 I C -0.305 175.863 176.117 0.084 0.000 1.023 53 I CA -0.024 61.314 61.300 0.063 0.000 1.100 53 I CB 1.871 39.875 38.000 0.006 0.000 1.238 53 I HN 0.623 nan 8.210 nan 0.000 0.445 54 S N 4.878 120.624 115.700 0.077 0.000 2.536 54 S HA 0.300 4.770 4.470 -0.000 0.000 0.287 54 S C -0.967 173.676 174.600 0.072 0.000 1.101 54 S CA -0.715 57.533 58.200 0.080 0.000 0.950 54 S CB 1.907 65.154 63.200 0.079 0.000 1.056 54 S HN 0.635 nan 8.310 nan 0.000 0.481 55 D N 2.402 122.846 120.400 0.073 0.000 2.399 55 D HA 0.081 4.721 4.640 -0.000 0.000 0.241 55 D C 1.261 177.592 176.300 0.052 0.000 1.133 55 D CA -0.009 54.032 54.000 0.068 0.000 0.890 55 D CB 0.780 41.619 40.800 0.064 0.000 1.201 55 D HN 0.651 nan 8.370 nan 0.000 0.432 56 I N 2.497 123.090 120.570 0.039 0.000 2.546 56 I HA -0.087 4.083 4.170 -0.000 0.000 0.255 56 I C 0.674 176.805 176.117 0.023 0.000 1.163 56 I CA 0.697 62.011 61.300 0.024 0.000 1.457 56 I CB 0.144 38.142 38.000 -0.004 0.000 1.092 56 I HN 0.158 nan 8.210 nan 0.000 0.434 57 R N 1.436 121.950 120.500 0.023 0.000 2.445 57 R HA 0.586 4.926 4.340 -0.000 0.000 0.308 57 R C -0.936 175.379 176.300 0.024 0.000 0.961 57 R CA -0.568 55.544 56.100 0.019 0.000 0.862 57 R CB 1.762 32.069 30.300 0.012 0.000 1.144 57 R HN 0.089 nan 8.270 nan 0.000 0.447 58 M N 2.867 122.481 119.600 0.022 0.000 2.470 58 M HA 0.274 4.754 4.480 -0.000 0.000 0.285 58 M C -1.829 174.482 176.300 0.018 0.000 1.213 58 M CA -2.229 53.085 55.300 0.023 0.000 0.901 58 M CB 1.965 34.581 32.600 0.027 0.000 1.718 58 M HN 0.319 nan 8.290 nan 0.000 0.469 59 P HA -0.015 nan 4.420 nan 0.000 0.222 59 P C 0.640 177.946 177.300 0.011 0.000 1.147 59 P CA 1.159 64.267 63.100 0.012 0.000 0.790 59 P CB 0.636 32.343 31.700 0.012 0.000 0.780 60 G N -0.250 108.558 108.800 0.013 0.000 3.374 60 G HA2 0.327 4.287 3.960 -0.000 0.000 0.200 60 G HA3 0.327 4.287 3.960 -0.000 0.000 0.200 60 G C -0.154 174.752 174.900 0.010 0.000 1.801 60 G CA -0.436 44.670 45.100 0.010 0.000 0.842 60 G HN 0.173 nan 8.290 nan 0.000 0.688 61 M N 2.668 122.273 119.600 0.008 0.000 2.307 61 M HA 0.204 4.684 4.480 -0.000 0.000 0.346 61 M C -0.190 176.119 176.300 0.016 0.000 1.552 61 M CA -0.352 54.952 55.300 0.008 0.000 1.116 61 M CB 0.093 32.693 32.600 -0.000 0.000 1.889 61 M HN 0.576 nan 8.290 nan 0.000 0.460 62 D N 3.489 123.902 120.400 0.022 0.000 2.398 62 D HA 0.304 4.944 4.640 -0.000 0.000 0.247 62 D C 1.213 177.539 176.300 0.043 0.000 1.227 62 D CA -0.211 53.807 54.000 0.029 0.000 0.980 62 D CB 0.407 41.224 40.800 0.027 0.000 1.106 62 D HN 0.627 nan 8.370 nan 0.000 0.493 63 G N -0.743 108.086 108.800 0.049 0.000 2.432 63 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 63 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 63 G C 1.417 176.385 174.900 0.112 0.000 1.135 63 G CA 0.426 45.567 45.100 0.069 0.000 0.767 63 G HN 0.455 nan 8.290 nan 0.000 0.550 64 L N 0.295 121.583 121.223 0.107 0.000 2.179 64 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 64 L C 3.319 180.296 176.870 0.177 0.000 1.096 64 L CA 0.705 55.656 54.840 0.184 0.000 0.779 64 L CB -0.329 41.808 42.059 0.130 0.000 0.922 64 L HN 0.305 nan 8.230 nan 0.000 0.443 65 A N 0.329 123.204 122.820 0.092 0.000 1.898 65 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 65 A C 2.190 179.794 177.584 0.032 0.000 1.181 65 A CA 1.436 53.500 52.037 0.045 0.000 0.620 65 A CB -0.565 18.450 19.000 0.024 0.000 0.819 65 A HN 0.313 nan 8.150 nan 0.000 0.442 66 L N -1.262 119.994 121.223 0.056 0.000 2.056 66 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 66 L C 2.152 179.063 176.870 0.068 0.000 1.078 66 L CA 2.217 57.081 54.840 0.039 0.000 0.749 66 L CB -0.860 41.226 42.059 0.045 0.000 0.901 66 L HN 0.436 nan 8.230 nan 0.000 0.433 67 F N 0.804 120.754 119.950 -0.000 0.000 2.069 67 F HA -0.218 4.309 4.527 0.000 0.000 0.298 67 F C 2.521 178.323 175.800 0.004 0.000 1.113 67 F CA 1.863 59.869 58.000 0.009 0.000 1.214 67 F CB -0.538 38.474 39.000 0.020 0.000 0.978 67 F HN 0.045 nan 8.300 nan 0.000 0.474 68 R N 0.287 120.543 120.500 -0.407 0.000 2.105 68 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 68 R C 2.208 178.322 176.300 -0.310 0.000 1.135 68 R CA 1.409 57.218 56.100 -0.484 0.000 0.967 68 R CB -0.352 29.824 30.300 -0.208 0.000 0.861 68 R HN 0.252 nan 8.270 nan 0.000 0.442 69 K N 0.720 121.013 120.400 -0.179 0.000 2.057 69 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 69 K C 2.096 178.616 176.600 -0.132 0.000 1.050 69 K CA 1.112 57.324 56.287 -0.125 0.000 0.935 69 K CB -0.190 32.262 32.500 -0.080 0.000 0.715 69 K HN 0.250 nan 8.250 nan 0.000 0.439 70 I N 0.824 121.314 120.570 -0.132 0.000 2.252 70 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 70 I C 2.331 178.376 176.117 -0.120 0.000 1.102 70 I CA 0.475 61.719 61.300 -0.093 0.000 1.385 70 I CB -0.225 37.767 38.000 -0.013 0.000 1.064 70 I HN -0.001 nan 8.210 nan 0.000 0.414 71 L N 1.217 122.287 121.223 -0.255 0.000 2.079 71 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 71 L C 2.552 179.334 176.870 -0.146 0.000 1.081 71 L CA 2.160 56.853 54.840 -0.246 0.000 0.752 71 L CB -0.680 41.075 42.059 -0.507 0.000 0.896 71 L HN 0.208 nan 8.230 nan 0.000 0.433 72 A N -1.099 121.631 122.820 -0.150 0.000 1.930 72 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 72 A C 2.226 179.770 177.584 -0.067 0.000 1.175 72 A CA 1.636 53.615 52.037 -0.097 0.000 0.627 72 A CB -0.661 18.283 19.000 -0.094 0.000 0.815 72 A HN 0.473 nan 8.150 nan 0.000 0.443 73 L N -1.295 119.887 121.223 -0.067 0.000 2.044 73 L HA 0.001 4.341 4.340 -0.000 0.000 0.205 73 L C 0.279 177.131 176.870 -0.031 0.000 1.075 73 L CA 1.172 55.984 54.840 -0.048 0.000 0.747 73 L CB -0.022 42.004 42.059 -0.055 0.000 0.903 73 L HN 0.375 nan 8.230 nan 0.000 0.435 74 D N -1.815 118.570 120.400 -0.026 0.000 2.369 74 D HA 0.084 4.724 4.640 -0.000 0.000 0.212 74 D C -2.149 174.156 176.300 0.008 0.000 1.326 74 D CA -1.129 52.868 54.000 -0.005 0.000 0.933 74 D CB 1.352 42.156 40.800 0.006 0.000 1.516 74 D HN -0.217 nan 8.370 nan 0.000 0.557 75 P HA -0.038 nan 4.420 nan 0.000 0.225 75 P C 0.251 177.596 177.300 0.075 0.000 1.148 75 P CA 0.688 63.813 63.100 0.042 0.000 0.779 75 P CB 0.539 32.261 31.700 0.036 0.000 0.780 76 D N -0.413 120.018 120.400 0.052 0.000 2.342 76 D HA 0.116 4.756 4.640 -0.000 0.000 0.221 76 D C 0.458 176.778 176.300 0.034 0.000 1.101 76 D CA -0.071 53.960 54.000 0.051 0.000 0.837 76 D CB 0.124 40.942 40.800 0.031 0.000 0.938 76 D HN 0.249 nan 8.370 nan 0.000 0.508 77 L N 2.386 123.639 121.223 0.050 0.000 2.270 77 L HA 0.305 4.645 4.340 -0.000 0.000 0.286 77 L C -2.462 174.450 176.870 0.071 0.000 1.059 77 L CA -1.674 53.199 54.840 0.055 0.000 0.839 77 L CB 1.046 43.148 42.059 0.071 0.000 1.221 77 L HN -0.324 nan 8.230 nan 0.000 0.431 78 P HA 0.060 nan 4.420 nan 0.000 0.264 78 P C -0.804 176.544 177.300 0.080 0.000 1.193 78 P CA -0.030 63.066 63.100 -0.007 0.000 0.763 78 P CB 0.659 32.163 31.700 -0.327 0.000 0.810 79 M N 5.017 124.716 119.600 0.166 0.000 2.243 79 M HA 0.459 4.939 4.480 -0.000 0.000 0.324 79 M C -1.669 174.714 176.300 0.138 0.000 1.031 79 M CA -0.357 55.036 55.300 0.156 0.000 0.949 79 M CB 0.756 33.489 32.600 0.221 0.000 1.615 79 M HN 0.139 nan 8.290 nan 0.000 0.430 80 I N 6.085 126.716 120.570 0.102 0.000 2.378 80 I HA 0.376 4.546 4.170 -0.000 0.000 0.291 80 I C -1.047 175.105 176.117 0.058 0.000 0.992 80 I CA -0.685 60.664 61.300 0.083 0.000 1.154 80 I CB 1.429 39.456 38.000 0.045 0.000 1.315 80 I HN 0.679 nan 8.210 nan 0.000 0.448 81 L N 6.838 128.101 121.223 0.066 0.000 2.289 81 L HA 0.444 4.784 4.340 -0.000 0.000 0.285 81 L C -0.382 176.549 176.870 0.102 0.000 1.049 81 L CA -0.773 54.106 54.840 0.066 0.000 0.804 81 L CB 1.638 43.715 42.059 0.030 0.000 1.195 81 L HN 0.285 nan 8.230 nan 0.000 0.428 82 V N 2.503 122.469 119.914 0.087 0.000 2.407 82 V HA 0.458 4.578 4.120 -0.000 0.000 0.278 82 V C 0.218 176.380 176.094 0.114 0.000 1.037 82 V CA -0.164 62.212 62.300 0.127 0.000 0.900 82 V CB 1.494 33.410 31.823 0.156 0.000 0.983 82 V HN 0.825 nan 8.190 nan 0.000 0.459 83 T N 3.468 118.097 114.554 0.125 0.000 2.903 83 T HA 0.692 5.042 4.350 -0.000 0.000 0.299 83 T C 0.104 174.804 174.700 0.000 0.000 1.093 83 T CA 0.084 62.207 62.100 0.038 0.000 1.002 83 T CB 1.681 70.523 68.868 -0.042 0.000 1.127 83 T HN 0.897 nan 8.240 nan 0.000 0.488 84 G N 1.267 110.045 108.800 -0.037 0.000 2.537 84 G HA2 0.319 4.279 3.960 -0.000 0.000 0.273 84 G HA3 0.319 4.279 3.960 -0.000 0.000 0.273 84 G C 0.845 175.697 174.900 -0.079 0.000 1.189 84 G CA -0.269 44.781 45.100 -0.084 0.000 0.881 84 G HN 0.901 nan 8.290 nan 0.000 0.535 85 H N 1.144 120.225 119.070 0.019 0.000 2.353 85 H HA -0.141 4.415 4.556 -0.000 0.000 0.298 85 H C 2.772 178.086 175.328 -0.023 0.000 1.103 85 H CA 1.714 57.767 56.048 0.008 0.000 1.293 85 H CB -0.624 29.148 29.762 0.017 0.000 1.372 85 H HN 0.589 nan 8.280 nan 0.000 0.501 86 G N 0.708 109.568 108.800 0.100 0.000 2.450 86 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 86 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 86 G C 0.993 175.888 174.900 -0.008 0.000 1.130 86 G CA 0.963 46.085 45.100 0.037 0.000 0.760 86 G HN 0.358 nan 8.290 nan 0.000 0.557 87 D N -0.156 120.225 120.400 -0.032 0.000 2.340 87 D HA 0.165 4.805 4.640 -0.000 0.000 0.217 87 D C 2.279 178.489 176.300 -0.151 0.000 1.081 87 D CA -0.300 53.657 54.000 -0.073 0.000 0.842 87 D CB 0.306 41.068 40.800 -0.063 0.000 0.934 87 D HN 0.330 nan 8.370 nan 0.000 0.511 88 I N 1.527 121.993 120.570 -0.174 0.000 2.194 88 I HA -0.233 3.937 4.170 -0.000 0.000 0.246 88 I C -0.606 175.309 176.117 -0.336 0.000 1.093 88 I CA 1.395 62.477 61.300 -0.364 0.000 1.355 88 I CB -1.230 36.624 38.000 -0.243 0.000 1.046 88 I HN -0.011 nan 8.210 nan 0.000 0.413 89 P HA -0.173 nan 4.420 nan 0.000 0.216 89 P C 1.835 179.055 177.300 -0.133 0.000 1.150 89 P CA 1.617 64.639 63.100 -0.129 0.000 0.837 89 P CB -0.033 31.624 31.700 -0.073 0.000 0.786 90 M N -1.494 118.028 119.600 -0.132 0.000 2.175 90 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 90 M C 2.126 178.336 176.300 -0.149 0.000 1.063 90 M CA 1.787 57.023 55.300 -0.107 0.000 1.119 90 M CB -0.784 31.770 32.600 -0.078 0.000 1.377 90 M HN -0.086 nan 8.290 nan 0.000 0.415 91 A N -0.083 122.590 122.820 -0.246 0.000 1.930 91 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 91 A C 2.234 179.673 177.584 -0.242 0.000 1.175 91 A CA 1.268 53.129 52.037 -0.295 0.000 0.627 91 A CB -0.854 17.825 19.000 -0.535 0.000 0.815 91 A HN 0.278 nan 8.150 nan 0.000 0.443 92 V N -0.031 119.723 119.914 -0.267 0.000 2.343 92 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 92 V C 2.750 178.805 176.094 -0.066 0.000 1.051 92 V CA 2.360 64.596 62.300 -0.106 0.000 1.036 92 V CB -0.672 31.101 31.823 -0.084 0.000 0.654 92 V HN 0.718 nan 8.190 nan 0.000 0.451 93 Q N 0.602 120.355 119.800 -0.078 0.000 2.119 93 Q HA -0.095 4.245 4.340 -0.000 0.000 0.201 93 Q C 2.101 178.072 176.000 -0.049 0.000 0.972 93 Q CA 2.042 57.819 55.803 -0.044 0.000 0.847 93 Q CB -0.572 28.147 28.738 -0.032 0.000 0.903 93 Q HN 0.581 nan 8.270 nan 0.000 0.433 94 A N 0.213 122.969 122.820 -0.107 0.000 1.933 94 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 94 A C 2.111 179.538 177.584 -0.262 0.000 1.175 94 A CA 1.489 53.396 52.037 -0.216 0.000 0.628 94 A CB -0.714 18.081 19.000 -0.343 0.000 0.814 94 A HN 0.484 nan 8.150 nan 0.000 0.444 95 I N -0.741 119.733 120.570 -0.159 0.000 2.252 95 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 95 I C 2.722 178.812 176.117 -0.044 0.000 1.102 95 I CA 1.417 62.654 61.300 -0.104 0.000 1.385 95 I CB -0.436 37.545 38.000 -0.032 0.000 1.064 95 I HN 0.430 nan 8.210 nan 0.000 0.414 96 Q N 0.355 120.143 119.800 -0.021 0.000 2.170 96 Q HA -0.215 4.125 4.340 -0.000 0.000 0.203 96 Q C 1.212 177.239 176.000 0.045 0.000 0.976 96 Q CA 1.255 57.063 55.803 0.009 0.000 0.858 96 Q CB -0.030 28.714 28.738 0.009 0.000 0.907 96 Q HN 0.475 nan 8.270 nan 0.000 0.433 97 D N -1.748 118.692 120.400 0.067 0.000 2.355 97 D HA 0.049 4.689 4.640 -0.000 0.000 0.218 97 D C 1.047 177.530 176.300 0.305 0.000 1.004 97 D CA 0.979 55.083 54.000 0.175 0.000 0.880 97 D CB 0.846 41.801 40.800 0.259 0.000 0.911 97 D HN 0.422 nan 8.370 nan 0.000 0.528 98 G N -0.294 108.639 108.800 0.222 0.000 2.485 98 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.181 98 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.181 98 G C 0.534 175.585 174.900 0.252 0.000 0.999 98 G CA -0.023 45.261 45.100 0.307 0.000 0.721 98 G HN 0.504 nan 8.290 nan 0.000 0.486 99 A N -0.253 122.464 122.820 -0.172 0.000 2.466 99 A HA 0.566 4.886 4.320 -0.000 0.000 0.238 99 A C 0.820 178.388 177.584 -0.027 0.000 1.074 99 A CA 0.891 52.729 52.037 -0.332 0.000 0.774 99 A CB 0.336 18.890 19.000 -0.744 0.000 1.015 99 A HN 0.932 nan 8.150 nan 0.000 0.498 100 Y N 0.467 120.744 120.300 -0.039 0.000 2.153 100 Y HA 0.051 4.601 4.550 -0.000 0.000 0.289 100 Y C 0.818 176.704 175.900 -0.023 0.000 1.127 100 Y CA 2.373 60.468 58.100 -0.008 0.000 1.131 100 Y CB 0.327 38.794 38.460 0.011 0.000 0.995 100 Y HN 0.807 nan 8.280 nan 0.000 0.505 101 D N -2.797 117.593 120.400 -0.017 0.000 2.792 101 D HA 0.203 4.843 4.640 -0.000 0.000 0.335 101 D C -1.889 174.441 176.300 0.049 0.000 1.353 101 D CA -0.275 53.671 54.000 -0.090 0.000 0.839 101 D CB 0.687 41.396 40.800 -0.152 0.000 1.396 101 D HN -0.097 nan 8.370 nan 0.000 0.479 102 F N -0.349 119.557 119.950 -0.073 0.000 2.626 102 F HA 0.777 5.304 4.527 -0.000 0.000 0.311 102 F C -1.558 174.205 175.800 -0.062 0.000 1.088 102 F CA -0.909 57.053 58.000 -0.063 0.000 0.949 102 F CB 1.092 40.055 39.000 -0.061 0.000 1.322 102 F HN 0.182 nan 8.300 nan 0.000 0.461 103 I N 2.629 123.267 120.570 0.114 0.000 2.466 103 I HA 0.658 4.828 4.170 -0.000 0.000 0.289 103 I C -0.428 175.847 176.117 0.262 0.000 1.026 103 I CA -1.216 60.071 61.300 -0.021 0.000 1.078 103 I CB 1.896 39.728 38.000 -0.281 0.000 1.249 103 I HN 0.990 nan 8.210 nan 0.000 0.429 104 A N 6.394 129.394 122.820 0.301 0.000 2.331 104 A HA 0.551 4.871 4.320 -0.000 0.000 0.283 104 A C -0.274 177.439 177.584 0.215 0.000 1.142 104 A CA -0.526 51.660 52.037 0.248 0.000 0.812 104 A CB 0.489 19.626 19.000 0.229 0.000 1.074 104 A HN 0.697 nan 8.150 nan 0.000 0.497 105 K N 2.952 123.374 120.400 0.037 0.000 2.172 105 K HA 0.414 4.734 4.320 -0.000 0.000 0.276 105 K C -2.484 173.962 176.600 -0.256 0.000 1.013 105 K CA -1.520 54.713 56.287 -0.091 0.000 0.913 105 K CB 1.081 33.512 32.500 -0.116 0.000 1.055 105 K HN 0.560 nan 8.250 nan 0.000 0.461 106 P HA 0.180 nan 4.420 nan 0.000 0.282 106 P C -1.163 176.082 177.300 -0.092 0.000 1.249 106 P CA -0.377 62.592 63.100 -0.219 0.000 0.806 106 P CB 0.481 32.097 31.700 -0.140 0.000 0.984 107 F N -0.451 119.494 119.950 -0.008 0.000 2.593 107 F HA 0.803 5.330 4.527 0.000 0.000 0.320 107 F C -0.626 175.176 175.800 0.002 0.000 1.060 107 F CA -2.110 55.890 58.000 -0.000 0.000 0.940 107 F CB 0.605 39.601 39.000 -0.007 0.000 1.268 107 F HN 0.389 nan 8.300 nan 0.000 0.475 108 A N 1.101 124.102 122.820 0.301 0.000 2.340 108 A HA 0.671 4.991 4.320 -0.000 0.000 0.268 108 A C 1.200 178.934 177.584 0.249 0.000 1.100 108 A CA -0.146 52.009 52.037 0.197 0.000 0.803 108 A CB 0.390 19.458 19.000 0.113 0.000 1.043 108 A HN 1.488 nan 8.150 nan 0.000 0.488 109 A N 1.337 124.264 122.820 0.178 0.000 1.892 109 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 109 A C 1.600 179.236 177.584 0.087 0.000 1.188 109 A CA 2.493 54.618 52.037 0.146 0.000 0.631 109 A CB -0.976 18.084 19.000 0.100 0.000 0.822 109 A HN 1.040 nan 8.150 nan 0.000 0.447 110 D N -1.066 119.376 120.400 0.070 0.000 2.219 110 D HA -0.182 4.458 4.640 -0.000 0.000 0.205 110 D C 1.764 178.080 176.300 0.027 0.000 0.970 110 D CA 1.163 55.191 54.000 0.048 0.000 0.851 110 D CB -0.136 40.690 40.800 0.043 0.000 0.943 110 D HN 0.325 nan 8.370 nan 0.000 0.488 111 R N 0.002 120.519 120.500 0.028 0.000 2.093 111 R HA 0.063 4.403 4.340 -0.000 0.000 0.224 111 R C 2.296 178.539 176.300 -0.095 0.000 1.101 111 R CA 0.556 56.648 56.100 -0.014 0.000 0.979 111 R CB -1.399 28.910 30.300 0.016 0.000 0.877 111 R HN 0.329 nan 8.270 nan 0.000 0.441 112 L N 1.044 122.183 121.223 -0.140 0.000 2.046 112 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 112 L C 2.065 178.832 176.870 -0.171 0.000 1.077 112 L CA 1.435 56.101 54.840 -0.290 0.000 0.747 112 L CB -0.409 41.468 42.059 -0.303 0.000 0.896 112 L HN -0.127 nan 8.230 nan 0.000 0.432 113 V N -0.254 119.619 119.914 -0.069 0.000 2.343 113 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 113 V C 2.592 178.707 176.094 0.036 0.000 1.051 113 V CA 2.100 64.402 62.300 0.004 0.000 1.036 113 V CB -0.674 31.193 31.823 0.073 0.000 0.654 113 V HN 0.573 nan 8.190 nan 0.000 0.451 114 Q N -0.663 119.144 119.800 0.012 0.000 2.119 114 Q HA -0.175 4.165 4.340 -0.000 0.000 0.201 114 Q C 2.526 178.533 176.000 0.013 0.000 0.972 114 Q CA 1.739 57.555 55.803 0.022 0.000 0.847 114 Q CB -0.276 28.465 28.738 0.005 0.000 0.903 114 Q HN 0.602 nan 8.270 nan 0.000 0.433 115 S N 0.297 115.974 115.700 -0.037 0.000 2.355 115 S HA -0.120 4.350 4.470 -0.000 0.000 0.222 115 S C 2.017 176.618 174.600 0.003 0.000 1.031 115 S CA 1.031 59.210 58.200 -0.034 0.000 0.993 115 S CB -0.151 62.979 63.200 -0.117 0.000 0.859 115 S HN 0.447 nan 8.310 nan 0.000 0.453 116 A N 1.638 124.422 122.820 -0.060 0.000 1.902 116 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 116 A C 2.226 179.883 177.584 0.121 0.000 1.181 116 A CA 1.343 53.326 52.037 -0.089 0.000 0.623 116 A CB -0.581 18.169 19.000 -0.417 0.000 0.818 116 A HN 0.599 nan 8.150 nan 0.000 0.443 117 R N -0.914 119.714 120.500 0.213 0.000 2.096 117 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 117 R C 2.455 178.824 176.300 0.114 0.000 1.127 117 R CA 1.379 57.620 56.100 0.235 0.000 0.968 117 R CB -0.247 30.157 30.300 0.174 0.000 0.861 117 R HN 0.473 nan 8.270 nan 0.000 0.440 118 R N 0.045 120.606 120.500 0.102 0.000 2.075 118 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 118 R C 2.284 178.607 176.300 0.038 0.000 1.126 118 R CA 1.334 57.505 56.100 0.119 0.000 0.963 118 R CB -0.225 30.195 30.300 0.199 0.000 0.858 118 R HN 0.191 nan 8.270 nan 0.000 0.435 119 A N 1.009 123.791 122.820 -0.064 0.000 1.898 119 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 119 A C 2.046 179.468 177.584 -0.269 0.000 1.181 119 A CA 1.219 52.966 52.037 -0.484 0.000 0.620 119 A CB -0.358 18.439 19.000 -0.339 0.000 0.819 119 A HN 0.248 nan 8.150 nan 0.000 0.442 120 E N 0.318 120.486 120.200 -0.054 0.000 2.110 120 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 120 E C 1.920 178.487 176.600 -0.055 0.000 0.988 120 E CA 1.565 57.963 56.400 -0.002 0.000 0.804 120 E CB -0.244 29.544 29.700 0.146 0.000 0.745 120 E HN 0.777 nan 8.360 nan 0.000 0.458 121 E N 0.772 120.948 120.200 -0.041 0.000 2.051 121 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 121 E C 2.243 178.812 176.600 -0.052 0.000 0.991 121 E CA 1.474 57.853 56.400 -0.035 0.000 0.799 121 E CB -0.107 29.592 29.700 -0.001 0.000 0.748 121 E HN 0.121 nan 8.360 nan 0.000 0.449 122 K N 0.340 120.686 120.400 -0.090 0.000 2.026 122 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 122 K C 2.380 178.926 176.600 -0.091 0.000 1.048 122 K CA 1.544 57.781 56.287 -0.084 0.000 0.929 122 K CB -0.135 32.268 32.500 -0.162 0.000 0.713 122 K HN -0.083 nan 8.250 nan 0.000 0.439 123 R N 1.343 121.764 120.500 -0.131 0.000 2.081 123 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 123 R C 2.315 178.563 176.300 -0.087 0.000 1.131 123 R CA 1.694 57.730 56.100 -0.107 0.000 0.960 123 R CB -0.459 29.764 30.300 -0.128 0.000 0.856 123 R HN 0.268 nan 8.270 nan 0.000 0.436 124 R N -0.152 120.299 120.500 -0.083 0.000 2.081 124 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 124 R C 2.127 178.396 176.300 -0.052 0.000 1.131 124 R CA 1.733 57.790 56.100 -0.071 0.000 0.960 124 R CB -0.351 29.909 30.300 -0.067 0.000 0.856 124 R HN 0.284 nan 8.270 nan 0.000 0.436 125 L N 0.042 121.240 121.223 -0.041 0.000 2.056 125 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 125 L C 2.436 179.292 176.870 -0.023 0.000 1.078 125 L CA 0.861 55.685 54.840 -0.026 0.000 0.749 125 L CB -0.288 41.764 42.059 -0.013 0.000 0.901 125 L HN 0.086 nan 8.230 nan 0.000 0.433 126 V N -0.527 119.371 119.914 -0.026 0.000 2.343 126 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 126 V C 2.547 178.626 176.094 -0.025 0.000 1.051 126 V CA 1.503 63.791 62.300 -0.019 0.000 1.036 126 V CB -0.372 31.439 31.823 -0.019 0.000 0.654 126 V HN 0.370 nan 8.190 nan 0.000 0.451 127 M N -0.689 118.888 119.600 -0.038 0.000 2.229 127 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 127 M C 2.094 178.375 176.300 -0.032 0.000 1.063 127 M CA 1.399 56.675 55.300 -0.040 0.000 1.114 127 M CB -1.195 31.369 32.600 -0.059 0.000 1.387 127 M HN 0.439 nan 8.290 nan 0.000 0.420 128 E N 0.142 120.323 120.200 -0.032 0.000 2.072 128 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 128 E C 1.934 178.523 176.600 -0.018 0.000 0.985 128 E CA 0.793 57.178 56.400 -0.026 0.000 0.801 128 E CB -0.172 29.513 29.700 -0.026 0.000 0.750 128 E HN 0.489 nan 8.360 nan 0.000 0.452 129 N N 1.353 120.044 118.700 -0.015 0.000 2.084 129 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 129 N C 1.741 177.245 175.510 -0.009 0.000 1.030 129 N CA 1.171 54.215 53.050 -0.010 0.000 0.849 129 N CB 0.070 38.553 38.487 -0.006 0.000 1.012 129 N HN 0.100 nan 8.380 nan 0.000 0.423 130 R N 0.176 120.670 120.500 -0.011 0.000 2.081 130 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 130 R C 2.506 178.800 176.300 -0.010 0.000 1.131 130 R CA 1.325 57.419 56.100 -0.010 0.000 0.960 130 R CB -0.421 29.873 30.300 -0.011 0.000 0.856 130 R HN 0.188 nan 8.270 nan 0.000 0.436 131 S N 0.863 116.555 115.700 -0.014 0.000 2.368 131 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 131 S C 1.939 176.533 174.600 -0.011 0.000 1.030 131 S CA 0.973 59.165 58.200 -0.013 0.000 0.999 131 S CB -0.085 63.104 63.200 -0.017 0.000 0.844 131 S HN 0.214 nan 8.310 nan 0.000 0.459 132 L N 0.632 121.849 121.223 -0.010 0.000 2.056 132 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 132 L C 2.945 179.812 176.870 -0.006 0.000 1.078 132 L CA 1.263 56.098 54.840 -0.008 0.000 0.749 132 L CB -0.410 41.644 42.059 -0.008 0.000 0.901 132 L HN 0.266 nan 8.230 nan 0.000 0.433 133 R N -0.539 119.957 120.500 -0.006 0.000 2.092 133 R HA -0.133 4.207 4.340 -0.000 0.000 0.231 133 R C 2.417 178.714 176.300 -0.004 0.000 1.119 133 R CA 0.928 57.026 56.100 -0.004 0.000 0.970 133 R CB -0.201 30.097 30.300 -0.003 0.000 0.864 133 R HN 0.142 nan 8.270 nan 0.000 0.440 134 R N 0.698 121.195 120.500 -0.005 0.000 2.073 134 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 134 R C 2.176 178.474 176.300 -0.004 0.000 1.134 134 R CA 1.783 57.880 56.100 -0.005 0.000 0.952 134 R CB -0.746 29.550 30.300 -0.005 0.000 0.850 134 R HN 0.251 nan 8.270 nan 0.000 0.433 135 A N 0.176 122.993 122.820 -0.005 0.000 1.902 135 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 135 A C 2.289 179.871 177.584 -0.004 0.000 1.181 135 A CA 1.780 53.814 52.037 -0.005 0.000 0.623 135 A CB -0.895 18.101 19.000 -0.006 0.000 0.818 135 A HN 0.377 nan 8.150 nan 0.000 0.443 136 A N -0.125 122.692 122.820 -0.004 0.000 1.902 136 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 136 A C 1.925 179.508 177.584 -0.002 0.000 1.181 136 A CA 1.639 53.674 52.037 -0.003 0.000 0.623 136 A CB -0.516 18.482 19.000 -0.003 0.000 0.818 136 A HN 0.637 nan 8.150 nan 0.000 0.443 137 E N -0.283 119.916 120.200 -0.002 0.000 2.106 137 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 137 E C 2.284 178.883 176.600 -0.002 0.000 0.984 137 E CA 0.789 57.188 56.400 -0.002 0.000 0.806 137 E CB -0.263 29.435 29.700 -0.002 0.000 0.750 137 E HN 0.616 nan 8.360 nan 0.000 0.458 138 A N 1.551 124.370 122.820 -0.002 0.000 1.902 138 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 138 A C 2.376 179.959 177.584 -0.002 0.000 1.181 138 A CA 1.627 53.663 52.037 -0.002 0.000 0.623 138 A CB -0.525 18.474 19.000 -0.003 0.000 0.818 138 A HN 0.285 nan 8.150 nan 0.000 0.443 139 A N -1.022 121.796 122.820 -0.002 0.000 1.898 139 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 139 A C 2.470 180.053 177.584 -0.002 0.000 1.181 139 A CA 1.997 54.032 52.037 -0.002 0.000 0.620 139 A CB -0.948 18.051 19.000 -0.002 0.000 0.819 139 A HN 0.527 nan 8.150 nan 0.000 0.442 140 S N -0.501 115.198 115.700 -0.002 0.000 2.368 140 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 140 S C 1.910 176.509 174.600 -0.001 0.000 1.030 140 S CA 1.740 59.940 58.200 -0.001 0.000 0.999 140 S CB -0.350 62.849 63.200 -0.001 0.000 0.844 140 S HN 0.653 nan 8.310 nan 0.000 0.459 141 E N -0.087 120.112 120.200 -0.001 0.000 2.072 141 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 141 E C 2.289 178.888 176.600 -0.001 0.000 0.985 141 E CA 0.814 57.214 56.400 -0.001 0.000 0.801 141 E CB -0.539 29.160 29.700 -0.001 0.000 0.750 141 E HN 0.648 nan 8.360 nan 0.000 0.452 142 G N 1.313 110.112 108.800 -0.001 0.000 2.418 142 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 142 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 142 G C 1.573 176.473 174.900 -0.001 0.000 1.158 142 G CA 0.542 45.642 45.100 -0.001 0.000 0.771 142 G HN 0.058 nan 8.290 nan 0.000 0.545 143 L N 0.034 121.257 121.223 -0.001 0.000 2.007 143 L HA 0.355 4.695 4.340 -0.000 0.000 0.205 143 L C 1.599 178.469 176.870 -0.001 0.000 1.073 143 L CA 1.612 56.452 54.840 -0.001 0.000 0.744 143 L CB -0.549 41.509 42.059 -0.001 0.000 0.898 143 L HN 0.474 nan 8.230 nan 0.000 0.435 144 K N 0.000 120.399 120.400 -0.001 0.000 2.780 144 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 144 K CA 0.000 nan 56.287 nan 0.000 0.838 144 K CB 0.000 nan 32.500 nan 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543