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 1bou_1_A DATA FIRST_RESID 8 DATA SEQUENCE IDVHAYLAEF DDIPGTRVFT AQRARKGYNL NQFAMSLMKA ENRERFKADE DATA SEQUENCE SAYLDEWNLT PAAKAAVLAR DYNAMIDEGG NVYFLSKLFS TDGKSFQFAA DATA SEQUENCE GSMTGMTQEE YAQMMIDGGR SPAGVRSIKG GY 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.100 176.117 -0.028 0.000 1.063 8 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 8 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 9 D N 2.073 122.475 120.400 0.003 0.000 2.435 9 D HA 0.089 4.728 4.640 -0.000 0.000 0.230 9 D C 1.344 177.644 176.300 0.000 0.000 1.215 9 D CA 0.436 54.450 54.000 0.024 0.000 0.947 9 D CB 1.194 42.029 40.800 0.058 0.000 1.048 9 D HN 0.141 nan 8.370 nan 0.000 0.512 10 V N 4.699 124.556 119.914 -0.095 0.000 2.439 10 V HA -0.335 3.785 4.120 -0.000 0.000 0.253 10 V C 1.388 177.405 176.094 -0.129 0.000 1.074 10 V CA 2.209 64.413 62.300 -0.160 0.000 1.076 10 V CB -0.454 31.201 31.823 -0.279 0.000 0.664 10 V HN 0.664 nan 8.190 nan 0.000 0.461 11 H N -0.095 118.986 119.070 0.019 0.000 2.363 11 H HA 0.108 4.664 4.556 -0.000 0.000 0.301 11 H C 2.302 177.619 175.328 -0.019 0.000 1.074 11 H CA 1.532 57.582 56.048 0.003 0.000 1.354 11 H CB -0.381 29.379 29.762 -0.003 0.000 1.397 11 H HN 0.546 nan 8.280 nan 0.000 0.516 12 A N 0.579 123.463 122.820 0.107 0.000 1.902 12 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 12 A C 2.117 179.674 177.584 -0.045 0.000 1.181 12 A CA 1.620 53.675 52.037 0.031 0.000 0.623 12 A CB -1.042 17.982 19.000 0.040 0.000 0.818 12 A HN 0.577 nan 8.150 nan 0.000 0.443 13 Y N 0.722 120.920 120.300 -0.170 0.000 2.097 13 Y HA -0.219 4.331 4.550 -0.000 0.000 0.282 13 Y C 1.912 177.425 175.900 -0.644 0.000 1.152 13 Y CA 2.195 60.112 58.100 -0.306 0.000 1.136 13 Y CB -0.322 38.012 38.460 -0.210 0.000 0.975 13 Y HN 0.217 nan 8.280 nan 0.000 0.498 14 L N -0.300 120.673 121.223 -0.417 0.000 2.156 14 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 14 L C 2.801 179.424 176.870 -0.411 0.000 1.095 14 L CA 0.815 55.323 54.840 -0.553 0.000 0.770 14 L CB -1.013 41.004 42.059 -0.069 0.000 0.914 14 L HN 0.318 nan 8.230 nan 0.000 0.439 15 A N 0.905 123.590 122.820 -0.226 0.000 1.940 15 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 15 A C 2.157 179.668 177.584 -0.122 0.000 1.176 15 A CA 1.865 53.834 52.037 -0.113 0.000 0.631 15 A CB -0.457 18.512 19.000 -0.052 0.000 0.814 15 A HN 0.585 nan 8.150 nan 0.000 0.446 16 E N -0.770 119.299 120.200 -0.218 0.000 2.274 16 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 16 E C 1.521 178.136 176.600 0.026 0.000 0.996 16 E CA 0.682 57.017 56.400 -0.109 0.000 0.840 16 E CB -0.444 29.184 29.700 -0.120 0.000 0.772 16 E HN 0.804 nan 8.360 nan 0.000 0.491 17 F N 1.910 121.801 119.950 -0.099 0.000 2.333 17 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 17 F C 1.654 177.430 175.800 -0.042 0.000 1.083 17 F CA 0.042 57.992 58.000 -0.083 0.000 1.395 17 F CB 0.058 39.001 39.000 -0.096 0.000 1.056 17 F HN -0.029 nan 8.300 nan 0.000 0.529 18 D N 0.032 120.514 120.400 0.137 0.000 2.224 18 D HA -0.155 4.485 4.640 -0.000 0.000 0.205 18 D C 1.508 177.834 176.300 0.043 0.000 0.965 18 D CA 1.067 55.112 54.000 0.075 0.000 0.852 18 D CB -0.407 40.419 40.800 0.043 0.000 0.947 18 D HN 0.236 nan 8.370 nan 0.000 0.494 19 D N -0.390 120.031 120.400 0.035 0.000 2.349 19 D HA 0.020 4.660 4.640 -0.000 0.000 0.224 19 D C 0.084 176.376 176.300 -0.013 0.000 1.029 19 D CA 0.018 54.018 54.000 0.001 0.000 0.879 19 D CB 0.121 40.915 40.800 -0.009 0.000 0.906 19 D HN 0.135 nan 8.370 nan 0.000 0.528 20 I N 2.622 123.202 120.570 0.016 0.000 2.337 20 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 20 I C -1.927 174.184 176.117 -0.010 0.000 1.046 20 I CA -2.051 59.248 61.300 -0.002 0.000 1.324 20 I CB 1.016 39.025 38.000 0.016 0.000 1.409 20 I HN -0.108 nan 8.210 nan 0.000 0.494 21 P HA 0.032 nan 4.420 nan 0.000 0.269 21 P C 0.796 178.090 177.300 -0.010 0.000 1.209 21 P CA 0.244 63.331 63.100 -0.023 0.000 0.776 21 P CB 0.770 32.448 31.700 -0.037 0.000 0.876 22 G N 1.786 110.583 108.800 -0.005 0.000 2.269 22 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.277 22 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.277 22 G C -0.064 174.837 174.900 0.001 0.000 1.008 22 G CA 0.558 45.658 45.100 -0.001 0.000 0.774 22 G HN 0.712 nan 8.290 nan 0.000 0.511 23 T N -0.676 113.880 114.554 0.004 0.000 2.881 23 T HA 0.639 4.989 4.350 -0.000 0.000 0.290 23 T C -0.064 174.645 174.700 0.013 0.000 1.000 23 T CA -0.705 61.397 62.100 0.002 0.000 0.978 23 T CB 1.719 70.582 68.868 -0.009 0.000 0.997 23 T HN 0.309 nan 8.240 nan 0.000 0.443 24 R N 2.102 122.615 120.500 0.022 0.000 2.352 24 R HA 0.500 4.840 4.340 -0.000 0.000 0.304 24 R C -0.624 175.710 176.300 0.057 0.000 1.104 24 R CA -0.497 55.633 56.100 0.049 0.000 0.991 24 R CB 1.039 31.378 30.300 0.065 0.000 1.140 24 R HN 0.419 nan 8.270 nan 0.000 0.540 25 V N 3.963 123.885 119.914 0.013 0.000 2.585 25 V HA -0.027 4.093 4.120 -0.000 0.000 0.296 25 V C 0.506 176.672 176.094 0.120 0.000 1.035 25 V CA 0.223 62.499 62.300 -0.039 0.000 1.084 25 V CB 0.341 31.946 31.823 -0.363 0.000 0.953 25 V HN 0.639 nan 8.190 nan 0.000 0.483 26 F N 5.643 125.586 119.950 -0.012 0.000 2.685 26 F HA 0.117 4.644 4.527 -0.000 0.000 0.349 26 F C 1.306 177.155 175.800 0.080 0.000 1.294 26 F CA -0.607 57.424 58.000 0.051 0.000 1.201 26 F CB -0.071 38.984 39.000 0.091 0.000 1.615 26 F HN 0.744 nan 8.300 nan 0.000 0.674 27 T N 0.309 114.826 114.554 -0.062 0.000 2.824 27 T HA 0.439 4.789 4.350 -0.000 0.000 0.277 27 T C 1.434 175.994 174.700 -0.233 0.000 0.975 27 T CA -0.354 61.723 62.100 -0.039 0.000 0.966 27 T CB 1.620 70.554 68.868 0.110 0.000 1.054 27 T HN 0.416 nan 8.240 nan 0.000 0.533 28 A N -0.121 122.630 122.820 -0.114 0.000 1.948 28 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 28 A C 2.419 179.923 177.584 -0.133 0.000 1.177 28 A CA 2.144 54.101 52.037 -0.135 0.000 0.636 28 A CB -1.262 17.708 19.000 -0.050 0.000 0.815 28 A HN 0.985 nan 8.150 nan 0.000 0.449 29 Q N -0.549 119.206 119.800 -0.074 0.000 2.061 29 Q HA -0.220 4.119 4.340 -0.000 0.000 0.204 29 Q C 2.311 178.277 176.000 -0.057 0.000 0.984 29 Q CA 1.809 57.589 55.803 -0.039 0.000 0.846 29 Q CB -0.130 28.611 28.738 0.005 0.000 0.902 29 Q HN 0.698 nan 8.270 nan 0.000 0.421 30 R N -0.346 120.097 120.500 -0.095 0.000 2.090 30 R HA -0.039 4.301 4.340 -0.000 0.000 0.228 30 R C 2.365 178.599 176.300 -0.110 0.000 1.110 30 R CA 0.946 57.019 56.100 -0.046 0.000 0.973 30 R CB -0.292 30.039 30.300 0.050 0.000 0.869 30 R HN 0.313 nan 8.270 nan 0.000 0.440 31 A N 1.293 123.825 122.820 -0.480 0.000 1.908 31 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 31 A C 2.067 179.628 177.584 -0.038 0.000 1.181 31 A CA 1.307 53.095 52.037 -0.414 0.000 0.627 31 A CB -0.333 18.306 19.000 -0.602 0.000 0.818 31 A HN 0.218 nan 8.150 nan 0.000 0.445 32 R N -0.579 119.891 120.500 -0.051 0.000 2.075 32 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 32 R C 2.357 178.689 176.300 0.053 0.000 1.126 32 R CA 1.563 57.666 56.100 0.005 0.000 0.963 32 R CB -0.248 30.035 30.300 -0.028 0.000 0.858 32 R HN 0.647 nan 8.270 nan 0.000 0.435 33 K N 0.213 120.640 120.400 0.045 0.000 2.148 33 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 33 K C 1.449 178.110 176.600 0.102 0.000 1.050 33 K CA 1.547 57.874 56.287 0.066 0.000 0.942 33 K CB 0.037 32.569 32.500 0.053 0.000 0.724 33 K HN 0.232 nan 8.250 nan 0.000 0.446 34 G N -0.393 108.484 108.800 0.128 0.000 3.434 34 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.258 34 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.258 34 G C 0.629 175.594 174.900 0.109 0.000 1.128 34 G CA -0.394 44.781 45.100 0.125 0.000 0.792 34 G HN 0.365 nan 8.290 nan 0.000 0.539 35 Y N 1.591 121.903 120.300 0.021 0.000 2.151 35 Y HA -0.237 4.312 4.550 -0.000 0.000 0.284 35 Y C 2.386 178.311 175.900 0.042 0.000 1.166 35 Y CA 2.149 60.253 58.100 0.007 0.000 1.163 35 Y CB 0.114 38.589 38.460 0.024 0.000 0.974 35 Y HN 0.218 nan 8.280 nan 0.000 0.511 36 N N 0.183 118.986 118.700 0.171 0.000 2.216 36 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 36 N C 1.771 177.334 175.510 0.088 0.000 1.017 36 N CA 1.292 54.439 53.050 0.162 0.000 0.861 36 N CB -0.625 38.008 38.487 0.244 0.000 0.986 36 N HN 0.436 nan 8.380 nan 0.000 0.428 37 L N 1.297 122.549 121.223 0.049 0.000 2.056 37 L HA 0.014 4.353 4.340 -0.000 0.000 0.207 37 L C 1.446 178.321 176.870 0.008 0.000 1.078 37 L CA 1.688 56.557 54.840 0.049 0.000 0.749 37 L CB -0.719 41.361 42.059 0.034 0.000 0.901 37 L HN 0.066 nan 8.230 nan 0.000 0.433 38 N N -0.720 117.892 118.700 -0.146 0.000 2.270 38 N HA -0.124 4.616 4.740 -0.000 0.000 0.181 38 N C 1.742 177.098 175.510 -0.257 0.000 1.016 38 N CA 0.863 53.731 53.050 -0.303 0.000 0.870 38 N CB -0.144 37.876 38.487 -0.779 0.000 0.979 38 N HN 0.455 nan 8.380 nan 0.000 0.431 39 Q N -0.039 119.570 119.800 -0.319 0.000 2.230 39 Q HA -0.018 4.322 4.340 -0.000 0.000 0.202 39 Q C 1.828 177.516 176.000 -0.521 0.000 0.963 39 Q CA 0.418 56.053 55.803 -0.281 0.000 0.866 39 Q CB -0.385 28.195 28.738 -0.262 0.000 0.931 39 Q HN 0.453 nan 8.270 nan 0.000 0.452 40 F N 1.045 120.503 119.950 -0.820 0.000 2.113 40 F HA -0.059 4.468 4.527 0.000 0.000 0.297 40 F C 2.069 177.363 175.800 -0.844 0.000 1.103 40 F CA 1.438 58.536 58.000 -1.503 0.000 1.248 40 F CB -0.547 37.810 39.000 -1.071 0.000 0.999 40 F HN -0.007 nan 8.300 nan 0.000 0.475 41 A N 1.212 123.385 122.820 -1.077 0.000 1.908 41 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 41 A C 2.249 179.452 177.584 -0.635 0.000 1.181 41 A CA 2.044 53.503 52.037 -0.963 0.000 0.627 41 A CB -0.881 17.893 19.000 -0.377 0.000 0.818 41 A HN 0.498 nan 8.150 nan 0.000 0.445 42 M N 0.765 120.142 119.600 -0.371 0.000 2.106 42 M HA -0.158 4.321 4.480 -0.000 0.000 0.259 42 M C 2.465 178.611 176.300 -0.257 0.000 1.068 42 M CA 2.077 57.249 55.300 -0.214 0.000 1.100 42 M CB -1.508 31.062 32.600 -0.051 0.000 1.351 42 M HN 0.703 nan 8.290 nan 0.000 0.404 43 S N -0.036 115.456 115.700 -0.347 0.000 2.469 43 S HA -0.092 4.378 4.470 -0.000 0.000 0.238 43 S C 1.739 176.226 174.600 -0.189 0.000 0.998 43 S CA 0.735 58.834 58.200 -0.169 0.000 0.957 43 S CB -0.795 62.381 63.200 -0.039 0.000 0.764 43 S HN 0.585 nan 8.310 nan 0.000 0.514 44 L N 0.013 121.006 121.223 -0.383 0.000 2.610 44 L HA 0.197 4.537 4.340 -0.000 0.000 0.232 44 L C 2.355 179.099 176.870 -0.210 0.000 1.149 44 L CA 0.330 54.963 54.840 -0.344 0.000 0.872 44 L CB -0.577 41.174 42.059 -0.513 0.000 0.992 44 L HN 0.391 nan 8.230 nan 0.000 0.447 45 M N -0.578 118.921 119.600 -0.168 0.000 2.349 45 M HA -0.060 4.420 4.480 -0.000 0.000 0.266 45 M C 0.526 176.785 176.300 -0.068 0.000 1.076 45 M CA 1.176 56.406 55.300 -0.117 0.000 1.126 45 M CB 0.148 32.685 32.600 -0.105 0.000 1.392 45 M HN 0.052 nan 8.290 nan 0.000 0.440 46 K N 0.462 120.836 120.400 -0.043 0.000 2.276 46 K HA 0.322 4.642 4.320 -0.000 0.000 0.285 46 K C 0.876 177.473 176.600 -0.007 0.000 1.062 46 K CA -0.335 55.948 56.287 -0.007 0.000 0.918 46 K CB 1.232 33.750 32.500 0.029 0.000 1.055 46 K HN 0.043 nan 8.250 nan 0.000 0.477 47 A N 3.909 126.726 122.820 -0.005 0.000 1.927 47 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 47 A C 1.756 179.350 177.584 0.016 0.000 1.185 47 A CA 1.838 53.873 52.037 -0.002 0.000 0.639 47 A CB -0.368 18.633 19.000 0.001 0.000 0.820 47 A HN 0.874 nan 8.150 nan 0.000 0.451 48 E N 0.263 120.484 120.200 0.036 0.000 2.070 48 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 48 E C 1.927 178.581 176.600 0.091 0.000 1.004 48 E CA 1.577 58.014 56.400 0.061 0.000 0.805 48 E CB -0.214 29.529 29.700 0.072 0.000 0.744 48 E HN 0.632 nan 8.360 nan 0.000 0.451 49 N N 0.354 119.117 118.700 0.105 0.000 2.142 49 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 49 N C 1.628 177.125 175.510 -0.023 0.000 1.023 49 N CA 0.827 53.969 53.050 0.155 0.000 0.852 49 N CB -0.186 38.425 38.487 0.206 0.000 0.998 49 N HN 0.108 nan 8.380 nan 0.000 0.424 50 R N 0.958 121.433 120.500 -0.042 0.000 2.094 50 R HA -0.109 4.231 4.340 -0.000 0.000 0.239 50 R C 1.699 178.008 176.300 0.014 0.000 1.137 50 R CA 1.150 57.225 56.100 -0.042 0.000 0.943 50 R CB -0.151 30.128 30.300 -0.035 0.000 0.850 50 R HN 0.296 nan 8.270 nan 0.000 0.433 51 E N 0.082 120.292 120.200 0.017 0.000 2.072 51 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 51 E C 1.992 178.609 176.600 0.028 0.000 0.985 51 E CA 0.776 57.187 56.400 0.019 0.000 0.801 51 E CB -0.219 29.495 29.700 0.024 0.000 0.750 51 E HN 0.259 nan 8.360 nan 0.000 0.452 52 R N -0.179 120.361 120.500 0.067 0.000 2.062 52 R HA -0.113 4.226 4.340 -0.000 0.000 0.231 52 R C 2.374 178.729 176.300 0.091 0.000 1.136 52 R CA 1.156 57.332 56.100 0.127 0.000 0.948 52 R CB -0.511 29.951 30.300 0.271 0.000 0.845 52 R HN 0.167 nan 8.270 nan 0.000 0.430 53 F N 2.014 121.788 119.950 -0.293 0.000 2.091 53 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 53 F C 2.007 177.728 175.800 -0.131 0.000 1.103 53 F CA 1.742 59.475 58.000 -0.445 0.000 1.228 53 F CB -0.187 38.295 39.000 -0.863 0.000 0.984 53 F HN -0.132 nan 8.300 nan 0.000 0.477 54 K N -0.051 120.193 120.400 -0.261 0.000 2.147 54 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 54 K C 2.261 178.727 176.600 -0.223 0.000 1.049 54 K CA 0.954 57.053 56.287 -0.312 0.000 0.936 54 K CB -0.430 32.007 32.500 -0.104 0.000 0.722 54 K HN 0.406 nan 8.250 nan 0.000 0.446 55 A N 0.713 123.462 122.820 -0.118 0.000 1.930 55 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 55 A C 0.633 178.176 177.584 -0.069 0.000 1.175 55 A CA 1.274 53.274 52.037 -0.062 0.000 0.627 55 A CB 0.209 19.207 19.000 -0.004 0.000 0.815 55 A HN 0.222 nan 8.150 nan 0.000 0.443 56 D N -1.609 118.748 120.400 -0.072 0.000 2.351 56 D HA 0.193 4.833 4.640 -0.000 0.000 0.235 56 D C 0.417 176.694 176.300 -0.037 0.000 1.331 56 D CA -0.258 53.717 54.000 -0.043 0.000 0.959 56 D CB 0.374 41.193 40.800 0.031 0.000 1.432 56 D HN 0.335 nan 8.370 nan 0.000 0.544 57 E N 0.588 120.656 120.200 -0.221 0.000 2.038 57 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 57 E C 1.470 178.148 176.600 0.131 0.000 1.000 57 E CA 1.016 57.267 56.400 -0.249 0.000 0.803 57 E CB 0.119 29.532 29.700 -0.478 0.000 0.750 57 E HN 0.308 nan 8.360 nan 0.000 0.448 58 S N 0.406 116.139 115.700 0.055 0.000 2.374 58 S HA -0.213 4.257 4.470 -0.000 0.000 0.227 58 S C 2.100 176.770 174.600 0.117 0.000 1.037 58 S CA 1.347 59.594 58.200 0.078 0.000 1.024 58 S CB -0.184 63.035 63.200 0.032 0.000 0.861 58 S HN 0.363 nan 8.310 nan 0.000 0.456 59 A N -0.524 122.370 122.820 0.124 0.000 1.930 59 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 59 A C 1.992 179.694 177.584 0.197 0.000 1.175 59 A CA 1.463 53.575 52.037 0.125 0.000 0.627 59 A CB -0.983 18.080 19.000 0.104 0.000 0.815 59 A HN 0.740 nan 8.150 nan 0.000 0.443 60 Y N 0.313 120.731 120.300 0.197 0.000 2.163 60 Y HA -0.101 4.448 4.550 -0.000 0.000 0.288 60 Y C 1.994 178.135 175.900 0.401 0.000 1.136 60 Y CA 1.779 60.084 58.100 0.341 0.000 1.147 60 Y CB -0.217 38.562 38.460 0.532 0.000 0.987 60 Y HN 0.205 nan 8.280 nan 0.000 0.509 61 L N -0.088 121.423 121.223 0.479 0.000 2.127 61 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 61 L C 1.797 178.766 176.870 0.166 0.000 1.089 61 L CA 1.444 56.424 54.840 0.233 0.000 0.757 61 L CB -0.548 41.543 42.059 0.054 0.000 0.899 61 L HN 0.194 nan 8.230 nan 0.000 0.434 62 D N 0.073 120.538 120.400 0.107 0.000 2.263 62 D HA -0.163 4.477 4.640 -0.000 0.000 0.208 62 D C 1.820 178.102 176.300 -0.029 0.000 0.971 62 D CA 0.929 54.951 54.000 0.036 0.000 0.867 62 D CB -0.005 40.809 40.800 0.024 0.000 0.929 62 D HN 0.460 nan 8.370 nan 0.000 0.492 63 E N -1.351 118.793 120.200 -0.094 0.000 2.502 63 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 63 E C 0.833 177.096 176.600 -0.561 0.000 1.062 63 E CA 0.096 56.294 56.400 -0.337 0.000 0.867 63 E CB 0.024 29.428 29.700 -0.494 0.000 0.888 63 E HN 0.424 nan 8.360 nan 0.000 0.510 64 W N 0.687 121.941 121.300 -0.077 0.000 3.127 64 W HA 0.207 4.866 4.660 -0.000 0.000 0.344 64 W C -0.265 176.242 176.519 -0.019 0.000 1.151 64 W CA -0.466 56.859 57.345 -0.034 0.000 1.765 64 W CB -0.059 29.393 29.460 -0.014 0.000 1.085 64 W HN -0.079 nan 8.180 nan 0.000 0.596 65 N N 0.833 119.580 118.700 0.077 0.000 2.705 65 N HA -0.212 4.528 4.740 -0.000 0.000 0.255 65 N C -0.607 174.956 175.510 0.088 0.000 1.008 65 N CA 0.443 53.529 53.050 0.060 0.000 0.742 65 N CB -1.545 36.965 38.487 0.040 0.000 0.906 65 N HN 0.118 nan 8.380 nan 0.000 0.541 66 L N -0.549 120.721 121.223 0.077 0.000 2.439 66 L HA 0.414 4.754 4.340 -0.000 0.000 0.259 66 L C 1.445 178.332 176.870 0.028 0.000 1.129 66 L CA -0.843 54.027 54.840 0.050 0.000 0.803 66 L CB 0.566 42.621 42.059 -0.006 0.000 1.161 66 L HN 0.238 nan 8.230 nan 0.000 0.462 67 T N -2.579 111.988 114.554 0.023 0.000 2.868 67 T HA 0.178 4.528 4.350 -0.000 0.000 0.292 67 T C -1.948 172.754 174.700 0.003 0.000 1.028 67 T CA -1.542 60.568 62.100 0.016 0.000 1.059 67 T CB 0.985 69.864 68.868 0.019 0.000 0.991 67 T HN 0.362 nan 8.240 nan 0.000 0.531 68 P HA -0.045 nan 4.420 nan 0.000 0.218 68 P C 1.540 178.835 177.300 -0.008 0.000 1.148 68 P CA 1.289 64.388 63.100 -0.003 0.000 0.822 68 P CB -0.251 31.448 31.700 -0.001 0.000 0.784 69 A N -0.046 122.771 122.820 -0.005 0.000 1.898 69 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 69 A C 2.318 179.893 177.584 -0.016 0.000 1.181 69 A CA 1.847 53.879 52.037 -0.007 0.000 0.620 69 A CB -1.480 17.520 19.000 -0.000 0.000 0.819 69 A HN 0.196 nan 8.150 nan 0.000 0.442 70 A N -0.161 122.651 122.820 -0.014 0.000 1.930 70 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 70 A C 2.134 179.682 177.584 -0.059 0.000 1.175 70 A CA 1.866 53.887 52.037 -0.027 0.000 0.627 70 A CB -0.400 18.592 19.000 -0.014 0.000 0.815 70 A HN 0.545 nan 8.150 nan 0.000 0.443 71 K N -0.217 120.150 120.400 -0.055 0.000 2.057 71 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 71 K C 2.090 178.660 176.600 -0.050 0.000 1.050 71 K CA 1.152 57.397 56.287 -0.070 0.000 0.935 71 K CB -0.312 32.163 32.500 -0.042 0.000 0.715 71 K HN 0.327 nan 8.250 nan 0.000 0.439 72 A N 0.977 123.776 122.820 -0.034 0.000 1.969 72 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 72 A C 2.262 179.822 177.584 -0.039 0.000 1.169 72 A CA 1.629 53.649 52.037 -0.028 0.000 0.635 72 A CB -0.594 18.394 19.000 -0.020 0.000 0.810 72 A HN 0.485 nan 8.150 nan 0.000 0.445 73 A N -0.499 122.291 122.820 -0.051 0.000 1.898 73 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 73 A C 2.207 179.729 177.584 -0.103 0.000 1.181 73 A CA 1.675 53.668 52.037 -0.074 0.000 0.620 73 A CB -0.829 18.129 19.000 -0.070 0.000 0.819 73 A HN 0.351 nan 8.150 nan 0.000 0.442 74 V N 0.240 120.103 119.914 -0.086 0.000 2.307 74 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 74 V C 2.538 178.631 176.094 -0.001 0.000 1.045 74 V CA 1.906 64.170 62.300 -0.060 0.000 1.024 74 V CB -0.834 30.943 31.823 -0.078 0.000 0.651 74 V HN 0.564 nan 8.190 nan 0.000 0.449 75 L N 0.169 121.393 121.223 0.002 0.000 2.131 75 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 75 L C 2.381 179.250 176.870 -0.003 0.000 1.092 75 L CA 1.505 56.354 54.840 0.015 0.000 0.759 75 L CB -0.576 41.484 42.059 0.002 0.000 0.903 75 L HN 0.386 nan 8.230 nan 0.000 0.435 76 A N -1.638 121.166 122.820 -0.027 0.000 2.275 76 A HA 0.059 4.379 4.320 -0.000 0.000 0.212 76 A C 0.804 178.360 177.584 -0.047 0.000 1.201 76 A CA -0.240 51.779 52.037 -0.029 0.000 0.843 76 A CB 0.092 19.071 19.000 -0.034 0.000 0.873 76 A HN 0.299 nan 8.150 nan 0.000 0.492 77 R N 0.366 120.809 120.500 -0.095 0.000 3.422 77 R HA -0.148 4.192 4.340 -0.000 0.000 0.267 77 R C -0.807 175.321 176.300 -0.288 0.000 1.074 77 R CA 0.938 56.918 56.100 -0.200 0.000 0.718 77 R CB -2.426 27.884 30.300 0.017 0.000 1.157 77 R HN 0.647 nan 8.270 nan 0.000 0.440 78 D N -0.070 120.164 120.400 -0.277 0.000 2.479 78 D HA 0.134 4.773 4.640 -0.000 0.000 0.218 78 D C 0.933 177.085 176.300 -0.245 0.000 1.131 78 D CA -0.391 53.502 54.000 -0.178 0.000 0.916 78 D CB 0.051 40.796 40.800 -0.092 0.000 1.022 78 D HN 0.177 nan 8.370 nan 0.000 0.515 79 Y N 2.261 122.557 120.300 -0.007 0.000 2.224 79 Y HA -0.137 4.413 4.550 0.000 0.000 0.289 79 Y C 2.146 178.033 175.900 -0.023 0.000 1.146 79 Y CA 1.060 59.154 58.100 -0.011 0.000 1.182 79 Y CB -0.162 38.274 38.460 -0.040 0.000 0.983 79 Y HN 0.424 nan 8.280 nan 0.000 0.524 80 N N -0.389 118.357 118.700 0.077 0.000 2.142 80 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 80 N C 2.001 177.524 175.510 0.021 0.000 1.023 80 N CA 0.857 53.930 53.050 0.038 0.000 0.852 80 N CB -0.240 38.255 38.487 0.012 0.000 0.998 80 N HN 0.334 nan 8.380 nan 0.000 0.424 81 A N 0.874 123.692 122.820 -0.004 0.000 1.898 81 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 81 A C 2.124 179.704 177.584 -0.007 0.000 1.181 81 A CA 1.150 53.180 52.037 -0.011 0.000 0.620 81 A CB -0.440 18.542 19.000 -0.030 0.000 0.819 81 A HN 0.210 nan 8.150 nan 0.000 0.442 82 M N -0.740 118.847 119.600 -0.022 0.000 2.159 82 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 82 M C 1.987 178.307 176.300 0.035 0.000 1.063 82 M CA 1.476 56.770 55.300 -0.009 0.000 1.110 82 M CB -0.412 32.168 32.600 -0.035 0.000 1.374 82 M HN 0.399 nan 8.290 nan 0.000 0.411 83 I N -0.218 120.383 120.570 0.051 0.000 2.439 83 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 83 I C 1.655 177.814 176.117 0.070 0.000 1.139 83 I CA 0.891 62.228 61.300 0.063 0.000 1.438 83 I CB -0.482 37.552 38.000 0.057 0.000 1.085 83 I HN 0.234 nan 8.210 nan 0.000 0.427 84 D N 0.793 121.223 120.400 0.050 0.000 2.178 84 D HA -0.138 4.502 4.640 -0.000 0.000 0.202 84 D C 1.679 178.010 176.300 0.052 0.000 0.974 84 D CA 1.022 55.050 54.000 0.047 0.000 0.841 84 D CB -0.075 40.742 40.800 0.029 0.000 0.953 84 D HN 0.242 nan 8.370 nan 0.000 0.478 85 E N -0.387 119.841 120.200 0.047 0.000 2.445 85 E HA 0.182 4.532 4.350 -0.000 0.000 0.189 85 E C 1.182 177.827 176.600 0.074 0.000 1.069 85 E CA 0.112 56.541 56.400 0.048 0.000 0.871 85 E CB 0.323 30.041 29.700 0.029 0.000 0.991 85 E HN 0.314 nan 8.360 nan 0.000 0.481 86 G N 0.508 109.373 108.800 0.107 0.000 2.157 86 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.239 86 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.239 86 G C 0.656 175.676 174.900 0.200 0.000 0.982 86 G CA -0.123 45.084 45.100 0.178 0.000 0.650 86 G HN 0.488 nan 8.290 nan 0.000 0.527 87 G N -0.216 108.641 108.800 0.094 0.000 2.483 87 G HA2 0.461 4.421 3.960 -0.000 0.000 0.248 87 G HA3 0.461 4.421 3.960 -0.000 0.000 0.248 87 G C -0.166 174.680 174.900 -0.089 0.000 1.248 87 G CA 0.401 45.509 45.100 0.013 0.000 0.838 87 G HN 0.700 nan 8.290 nan 0.000 0.566 88 N N 0.727 119.270 118.700 -0.263 0.000 2.362 88 N HA 0.227 4.967 4.740 -0.000 0.000 0.298 88 N C 1.110 176.536 175.510 -0.139 0.000 1.048 88 N CA -0.737 52.038 53.050 -0.457 0.000 0.858 88 N CB 2.117 40.045 38.487 -0.932 0.000 1.218 88 N HN 0.159 nan 8.380 nan 0.000 0.488 89 V N 3.925 123.732 119.914 -0.179 0.000 2.370 89 V HA -0.289 3.831 4.120 -0.000 0.000 0.252 89 V C 0.979 176.934 176.094 -0.233 0.000 1.068 89 V CA 1.912 64.093 62.300 -0.199 0.000 1.061 89 V CB -0.832 30.802 31.823 -0.315 0.000 0.656 89 V HN 0.796 nan 8.190 nan 0.000 0.455 90 Y N -1.907 118.402 120.300 0.015 0.000 2.373 90 Y HA -0.070 4.480 4.550 -0.000 0.000 0.293 90 Y C 2.056 177.837 175.900 -0.199 0.000 1.129 90 Y CA 1.549 59.622 58.100 -0.045 0.000 1.226 90 Y CB -0.279 38.130 38.460 -0.086 0.000 1.000 90 Y HN 0.271 nan 8.280 nan 0.000 0.549 91 F N -0.693 119.216 119.950 -0.069 0.000 2.187 91 F HA -0.106 4.421 4.527 0.000 0.000 0.295 91 F C 1.880 177.539 175.800 -0.235 0.000 1.091 91 F CA 1.008 58.921 58.000 -0.146 0.000 1.308 91 F CB -0.464 38.446 39.000 -0.150 0.000 1.030 91 F HN -0.092 nan 8.300 nan 0.000 0.487 92 L N -0.111 121.106 121.223 -0.010 0.000 2.456 92 L HA -0.156 4.184 4.340 -0.000 0.000 0.224 92 L C 2.462 179.049 176.870 -0.472 0.000 1.148 92 L CA 1.089 55.881 54.840 -0.080 0.000 0.825 92 L CB -0.910 41.232 42.059 0.138 0.000 0.937 92 L HN 0.238 nan 8.230 nan 0.000 0.450 93 S N -0.567 114.673 115.700 -0.766 0.000 2.447 93 S HA -0.176 4.293 4.470 -0.000 0.000 0.233 93 S C 1.952 175.813 174.600 -1.232 0.000 1.006 93 S CA 0.720 57.844 58.200 -1.793 0.000 0.957 93 S CB -0.083 62.511 63.200 -1.010 0.000 0.773 93 S HN 0.204 nan 8.310 nan 0.000 0.507 94 K N 1.008 121.020 120.400 -0.647 0.000 2.097 94 K HA 0.185 4.505 4.320 -0.000 0.000 0.205 94 K C 1.895 178.231 176.600 -0.441 0.000 1.050 94 K CA 1.001 57.013 56.287 -0.458 0.000 0.938 94 K CB -0.776 31.494 32.500 -0.384 0.000 0.718 94 K HN 0.425 nan 8.250 nan 0.000 0.442 95 L N 0.294 121.262 121.223 -0.425 0.000 2.023 95 L HA -0.061 4.278 4.340 -0.000 0.000 0.205 95 L C 1.874 178.719 176.870 -0.042 0.000 1.073 95 L CA 1.571 56.286 54.840 -0.208 0.000 0.745 95 L CB -0.684 41.358 42.059 -0.028 0.000 0.900 95 L HN 0.274 nan 8.230 nan 0.000 0.435 96 F N -2.288 117.666 119.950 0.007 0.000 2.407 96 F HA 0.088 4.614 4.527 -0.000 0.000 0.299 96 F C 2.143 177.888 175.800 -0.090 0.000 1.097 96 F CA 0.858 58.846 58.000 -0.019 0.000 1.422 96 F CB -1.724 37.193 39.000 -0.139 0.000 1.067 96 F HN -0.032 nan 8.300 nan 0.000 0.539 97 S N 0.177 115.770 115.700 -0.178 0.000 2.406 97 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 97 S C 1.993 176.565 174.600 -0.047 0.000 1.020 97 S CA 1.489 59.643 58.200 -0.078 0.000 0.965 97 S CB -0.565 62.529 63.200 -0.177 0.000 0.798 97 S HN 0.510 nan 8.310 nan 0.000 0.488 98 T N 1.850 116.360 114.554 -0.072 0.000 2.867 98 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 98 T C 1.070 175.785 174.700 0.025 0.000 1.057 98 T CA 1.130 63.214 62.100 -0.027 0.000 1.136 98 T CB -0.280 68.572 68.868 -0.026 0.000 0.874 98 T HN 0.276 nan 8.240 nan 0.000 0.466 99 D N 0.111 120.541 120.400 0.050 0.000 2.355 99 D HA 0.185 4.825 4.640 -0.000 0.000 0.218 99 D C 1.516 177.805 176.300 -0.019 0.000 1.004 99 D CA 0.609 54.632 54.000 0.037 0.000 0.880 99 D CB -0.139 40.704 40.800 0.072 0.000 0.911 99 D HN 0.475 nan 8.370 nan 0.000 0.528 100 G N 0.944 109.738 108.800 -0.010 0.000 2.149 100 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.235 100 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.235 100 G C 0.090 174.947 174.900 -0.071 0.000 1.018 100 G CA -0.128 44.953 45.100 -0.030 0.000 0.728 100 G HN 0.101 nan 8.290 nan 0.000 0.508 101 K N 0.777 121.143 120.400 -0.057 0.000 2.156 101 K HA 0.695 5.015 4.320 -0.000 0.000 0.254 101 K C 0.825 177.450 176.600 0.040 0.000 0.950 101 K CA -0.026 56.160 56.287 -0.167 0.000 0.849 101 K CB 1.706 33.956 32.500 -0.416 0.000 1.100 101 K HN 0.559 nan 8.250 nan 0.000 0.434 102 S N 0.220 115.933 115.700 0.021 0.000 2.655 102 S HA 0.268 4.738 4.470 -0.000 0.000 0.265 102 S C 1.043 175.649 174.600 0.010 0.000 1.240 102 S CA -0.407 57.870 58.200 0.128 0.000 0.986 102 S CB 0.181 63.457 63.200 0.126 0.000 0.985 102 S HN 0.432 nan 8.310 nan 0.000 0.562 103 F N 0.647 120.576 119.950 -0.034 0.000 2.293 103 F HA 0.018 4.545 4.527 0.000 0.000 0.300 103 F C 2.842 178.500 175.800 -0.237 0.000 1.086 103 F CA 1.537 59.431 58.000 -0.177 0.000 1.375 103 F CB -0.367 38.647 39.000 0.024 0.000 1.045 103 F HN 0.753 nan 8.300 nan 0.000 0.516 104 Q N -0.526 119.330 119.800 0.093 0.000 2.172 104 Q HA -0.220 4.120 4.340 -0.000 0.000 0.200 104 Q C 2.199 178.135 176.000 -0.106 0.000 0.964 104 Q CA 1.425 57.266 55.803 0.063 0.000 0.855 104 Q CB -0.347 28.486 28.738 0.159 0.000 0.918 104 Q HN 0.461 nan 8.270 nan 0.000 0.444 105 F N 0.561 120.366 119.950 -0.242 0.000 2.113 105 F HA -0.054 4.473 4.527 -0.000 0.000 0.297 105 F C 2.014 177.531 175.800 -0.472 0.000 1.103 105 F CA 1.435 59.259 58.000 -0.294 0.000 1.248 105 F CB -0.461 38.401 39.000 -0.231 0.000 0.999 105 F HN 0.133 nan 8.300 nan 0.000 0.475 106 A N 0.778 123.255 122.820 -0.572 0.000 1.883 106 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 106 A C 2.424 179.570 177.584 -0.730 0.000 1.186 106 A CA 2.054 53.533 52.037 -0.931 0.000 0.624 106 A CB -1.662 16.276 19.000 -1.769 0.000 0.822 106 A HN 0.553 nan 8.150 nan 0.000 0.444 107 A N -0.552 121.910 122.820 -0.596 0.000 1.877 107 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 107 A C 2.474 179.606 177.584 -0.753 0.000 1.186 107 A CA 2.073 53.817 52.037 -0.489 0.000 0.620 107 A CB -1.525 17.316 19.000 -0.265 0.000 0.822 107 A HN 0.821 nan 8.150 nan 0.000 0.443 108 G N -0.146 107.945 108.800 -1.181 0.000 2.442 108 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 108 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 108 G C 1.926 176.387 174.900 -0.732 0.000 1.141 108 G CA 1.833 46.073 45.100 -1.433 0.000 0.763 108 G HN 0.953 nan 8.290 nan 0.000 0.554 109 S N -0.160 115.118 115.700 -0.702 0.000 2.469 109 S HA 0.038 4.508 4.470 -0.000 0.000 0.238 109 S C 2.142 176.573 174.600 -0.281 0.000 0.998 109 S CA 1.141 59.036 58.200 -0.507 0.000 0.957 109 S CB -0.256 62.593 63.200 -0.584 0.000 0.764 109 S HN 0.340 nan 8.310 nan 0.000 0.514 110 M N 1.695 121.129 119.600 -0.276 0.000 2.495 110 M HA 0.095 4.575 4.480 -0.000 0.000 0.237 110 M C 1.731 177.959 176.300 -0.121 0.000 1.131 110 M CA 0.856 56.067 55.300 -0.148 0.000 1.032 110 M CB 0.112 32.639 32.600 -0.120 0.000 1.513 110 M HN 0.654 nan 8.290 nan 0.000 0.488 111 T N -4.353 110.109 114.554 -0.154 0.000 3.022 111 T HA 0.314 4.664 4.350 -0.000 0.000 0.250 111 T C 1.541 176.213 174.700 -0.046 0.000 1.060 111 T CA 0.721 62.779 62.100 -0.071 0.000 1.013 111 T CB 0.449 69.307 68.868 -0.017 0.000 0.982 111 T HN 0.500 nan 8.240 nan 0.000 0.508 112 G N 1.676 110.433 108.800 -0.072 0.000 2.225 112 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 112 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 112 G C 0.130 175.009 174.900 -0.035 0.000 0.988 112 G CA 0.315 45.387 45.100 -0.047 0.000 0.625 112 G HN 0.598 nan 8.290 nan 0.000 0.527 113 M N 1.660 121.245 119.600 -0.024 0.000 2.227 113 M HA 0.476 4.956 4.480 -0.000 0.000 0.316 113 M C 1.311 177.597 176.300 -0.023 0.000 1.144 113 M CA 0.268 55.570 55.300 0.004 0.000 1.121 113 M CB 0.530 33.170 32.600 0.067 0.000 1.440 113 M HN 0.388 nan 8.290 nan 0.000 0.473 114 T N -1.456 113.097 114.554 -0.003 0.000 2.899 114 T HA 0.104 4.454 4.350 -0.000 0.000 0.295 114 T C 1.001 175.700 174.700 -0.001 0.000 1.033 114 T CA -0.752 61.340 62.100 -0.012 0.000 1.084 114 T CB 1.044 69.916 68.868 0.006 0.000 0.979 114 T HN 0.575 nan 8.240 nan 0.000 0.532 115 Q N 0.801 120.586 119.800 -0.025 0.000 2.133 115 Q HA -0.208 4.132 4.340 -0.000 0.000 0.208 115 Q C 2.103 178.147 176.000 0.073 0.000 0.991 115 Q CA 2.376 58.176 55.803 -0.004 0.000 0.867 115 Q CB -0.487 28.268 28.738 0.028 0.000 0.911 115 Q HN 1.028 nan 8.270 nan 0.000 0.417 116 E N 0.574 120.808 120.200 0.056 0.000 2.072 116 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 116 E C 1.609 178.238 176.600 0.049 0.000 0.985 116 E CA 1.089 57.520 56.400 0.052 0.000 0.801 116 E CB 0.094 29.816 29.700 0.035 0.000 0.750 116 E HN 0.440 nan 8.360 nan 0.000 0.452 117 E N -0.440 119.790 120.200 0.049 0.000 2.110 117 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 117 E C 1.892 178.522 176.600 0.050 0.000 0.988 117 E CA 1.138 57.561 56.400 0.038 0.000 0.804 117 E CB -0.279 29.442 29.700 0.035 0.000 0.745 117 E HN 0.414 nan 8.360 nan 0.000 0.458 118 Y N 1.340 121.616 120.300 -0.040 0.000 2.200 118 Y HA -0.204 4.346 4.550 -0.000 0.000 0.290 118 Y C 2.322 178.201 175.900 -0.034 0.000 1.137 118 Y CA 1.413 59.485 58.100 -0.047 0.000 1.163 118 Y CB -0.149 38.267 38.460 -0.074 0.000 0.988 118 Y HN -0.001 nan 8.280 nan 0.000 0.518 119 A N -0.128 122.728 122.820 0.060 0.000 1.902 119 A HA -0.244 4.075 4.320 -0.000 0.000 0.217 119 A C 2.101 179.641 177.584 -0.073 0.000 1.181 119 A CA 1.828 53.862 52.037 -0.006 0.000 0.623 119 A CB -0.852 18.183 19.000 0.059 0.000 0.818 119 A HN 0.541 nan 8.150 nan 0.000 0.443 120 Q N -0.482 119.290 119.800 -0.047 0.000 2.124 120 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 120 Q C 2.013 177.961 176.000 -0.086 0.000 0.977 120 Q CA 2.080 57.852 55.803 -0.050 0.000 0.850 120 Q CB -0.437 28.285 28.738 -0.026 0.000 0.901 120 Q HN 0.670 nan 8.270 nan 0.000 0.429 121 M N -1.167 118.358 119.600 -0.126 0.000 2.117 121 M HA -0.190 4.290 4.480 -0.000 0.000 0.262 121 M C 1.357 177.541 176.300 -0.192 0.000 1.065 121 M CA 1.405 56.612 55.300 -0.155 0.000 1.114 121 M CB -0.022 32.462 32.600 -0.192 0.000 1.361 121 M HN 0.283 nan 8.290 nan 0.000 0.408 122 M N 0.487 119.921 119.600 -0.277 0.000 2.117 122 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 122 M C 2.100 178.322 176.300 -0.129 0.000 1.065 122 M CA 1.365 56.522 55.300 -0.239 0.000 1.114 122 M CB -1.362 31.070 32.600 -0.280 0.000 1.361 122 M HN 0.293 nan 8.290 nan 0.000 0.408 123 I N 0.616 121.126 120.570 -0.101 0.000 2.208 123 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 123 I C 1.517 177.601 176.117 -0.055 0.000 1.097 123 I CA 1.561 62.824 61.300 -0.062 0.000 1.363 123 I CB -1.475 36.498 38.000 -0.045 0.000 1.051 123 I HN 0.232 nan 8.210 nan 0.000 0.413 124 D N 0.218 120.581 120.400 -0.062 0.000 2.378 124 D HA 0.068 4.708 4.640 -0.000 0.000 0.222 124 D C 1.690 177.961 176.300 -0.049 0.000 0.980 124 D CA 1.144 55.114 54.000 -0.049 0.000 0.907 124 D CB 0.097 40.868 40.800 -0.048 0.000 0.899 124 D HN 0.536 nan 8.370 nan 0.000 0.527 125 G N -1.509 107.254 108.800 -0.061 0.000 2.273 125 G HA2 0.114 4.074 3.960 -0.000 0.000 0.162 125 G HA3 0.114 4.074 3.960 -0.000 0.000 0.162 125 G C 0.717 175.577 174.900 -0.066 0.000 1.006 125 G CA 0.008 45.077 45.100 -0.053 0.000 0.704 125 G HN 0.762 nan 8.290 nan 0.000 0.487 126 G N -0.470 108.270 108.800 -0.099 0.000 2.760 126 G HA2 0.101 4.060 3.960 -0.000 0.000 0.246 126 G HA3 0.101 4.060 3.960 -0.000 0.000 0.246 126 G C -0.175 174.672 174.900 -0.089 0.000 1.359 126 G CA 0.378 45.405 45.100 -0.122 0.000 0.861 126 G HN 1.104 nan 8.290 nan 0.000 0.541 127 R N 0.117 120.572 120.500 -0.076 0.000 2.347 127 R HA 0.487 4.826 4.340 -0.000 0.000 0.304 127 R C 0.983 177.272 176.300 -0.019 0.000 1.072 127 R CA 0.424 56.501 56.100 -0.038 0.000 0.980 127 R CB 0.487 30.778 30.300 -0.014 0.000 0.986 127 R HN 1.063 nan 8.270 nan 0.000 0.448 128 S N 4.511 120.204 115.700 -0.011 0.000 2.565 128 S HA 0.209 4.679 4.470 -0.000 0.000 0.276 128 S C -1.575 173.032 174.600 0.011 0.000 1.326 128 S CA -1.343 56.857 58.200 -0.000 0.000 1.045 128 S CB 1.185 64.386 63.200 0.001 0.000 0.918 128 S HN 0.589 nan 8.310 nan 0.000 0.505 129 P HA 0.173 nan 4.420 nan 0.000 0.233 129 P C 0.059 177.388 177.300 0.047 0.000 1.167 129 P CA 0.308 63.428 63.100 0.033 0.000 0.770 129 P CB -0.271 31.453 31.700 0.040 0.000 0.837 130 A N 0.630 123.476 122.820 0.043 0.000 2.537 130 A HA 0.397 4.717 4.320 -0.000 0.000 0.260 130 A C 1.630 179.245 177.584 0.051 0.000 1.082 130 A CA 0.709 52.780 52.037 0.056 0.000 0.765 130 A CB -1.354 17.669 19.000 0.039 0.000 1.019 130 A HN 0.382 nan 8.150 nan 0.000 0.507 131 G N 0.721 109.565 108.800 0.073 0.000 2.176 131 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.253 131 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.253 131 G C 0.574 175.472 174.900 -0.004 0.000 0.979 131 G CA 0.783 45.908 45.100 0.041 0.000 0.641 131 G HN 2.211 nan 8.290 nan 0.000 0.530 132 V N -2.902 117.012 119.914 -0.001 0.000 2.915 132 V HA 0.646 4.766 4.120 -0.000 0.000 0.364 132 V C 1.415 177.488 176.094 -0.036 0.000 1.354 132 V CA 0.438 62.724 62.300 -0.024 0.000 1.213 132 V CB 0.255 32.076 31.823 -0.004 0.000 1.268 132 V HN 0.190 nan 8.190 nan 0.000 0.557 133 R N 0.501 120.960 120.500 -0.069 0.000 2.195 133 R HA 0.408 4.748 4.340 -0.000 0.000 0.197 133 R C 0.957 177.138 176.300 -0.199 0.000 0.990 133 R CA 0.919 56.981 56.100 -0.063 0.000 1.048 133 R CB 0.505 30.855 30.300 0.083 0.000 0.997 133 R HN 0.480 nan 8.270 nan 0.000 0.502 134 S N -0.779 114.654 115.700 -0.444 0.000 2.571 134 S HA 0.364 4.834 4.470 -0.000 0.000 0.284 134 S C 0.544 174.949 174.600 -0.326 0.000 1.128 134 S CA -0.703 57.217 58.200 -0.467 0.000 0.970 134 S CB 0.993 63.659 63.200 -0.890 0.000 1.039 134 S HN 0.105 nan 8.310 nan 0.000 0.485 135 I N 4.821 125.285 120.570 -0.176 0.000 2.233 135 I HA -0.092 4.078 4.170 -0.000 0.000 0.243 135 I C 2.494 178.553 176.117 -0.098 0.000 1.093 135 I CA 1.150 62.384 61.300 -0.109 0.000 1.380 135 I CB -0.131 37.834 38.000 -0.059 0.000 1.067 135 I HN 0.761 nan 8.210 nan 0.000 0.413 136 K N 1.016 121.363 120.400 -0.088 0.000 2.103 136 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 136 K C 2.049 178.623 176.600 -0.045 0.000 1.052 136 K CA 1.567 57.826 56.287 -0.048 0.000 0.945 136 K CB -0.620 31.867 32.500 -0.021 0.000 0.722 136 K HN 0.284 nan 8.250 nan 0.000 0.443 137 G N 0.531 109.258 108.800 -0.121 0.000 2.430 137 G HA2 0.053 4.013 3.960 -0.000 0.000 0.216 137 G HA3 0.053 4.013 3.960 -0.000 0.000 0.216 137 G C 1.152 176.034 174.900 -0.031 0.000 1.146 137 G CA 0.537 45.611 45.100 -0.044 0.000 0.793 137 G HN 0.604 nan 8.290 nan 0.000 0.537 138 G N -1.353 107.340 108.800 -0.177 0.000 2.148 138 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 138 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 138 G C 0.234 175.127 174.900 -0.011 0.000 0.981 138 G CA 0.910 45.968 45.100 -0.071 0.000 0.670 138 G HN 1.214 nan 8.290 nan 0.000 0.528 139 Y N 0.000 120.306 120.300 0.010 0.000 2.660 139 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 139 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 139 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 139 Y HN 0.000 nan 8.280 nan 0.000 0.758