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 3k69_1_A DATA FIRST_RESID 7 DATA SEQUENCE KLDFSVAVHS ILYLDAHRDS KVASRELAQS LHLNPVXIRN ILSVLHKHGY DATA SEQUENCE LTGTVGKNGG YQLDLALADX NLGDLYDLTI PPTISYARFI TGPSKXXXXA DATA SEQUENCE DQSPIAANIS ETLTDLFTVA DRQYRAYYHQ FTXADLQADL NHHGTFLQHE DATA SEQUENCE QDSE 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.617 176.600 0.029 0.000 0.988 7 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 7 K CB 0.000 32.513 32.500 0.022 0.000 1.064 8 L N 2.671 123.911 121.223 0.028 0.000 2.349 8 L HA -0.127 3.678 4.340 -0.891 0.000 0.220 8 L C 1.237 178.118 176.870 0.018 0.000 1.130 8 L CA 1.961 56.822 54.840 0.035 0.000 0.791 8 L CB -0.302 41.768 42.059 0.019 0.000 0.918 8 L HN 0.120 nan 8.230 nan 0.000 0.444 9 D N -1.178 119.219 120.400 -0.005 0.000 2.144 9 D HA -0.243 3.863 4.640 -0.891 0.000 0.199 9 D C 1.933 178.217 176.300 -0.027 0.000 0.984 9 D CA 1.226 55.205 54.000 -0.035 0.000 0.834 9 D CB -0.247 40.519 40.800 -0.057 0.000 0.955 9 D HN 0.402 nan 8.370 nan 0.000 0.465 10 F N 1.436 121.289 119.950 -0.161 0.000 2.069 10 F HA -0.232 3.781 4.527 -0.857 0.000 0.298 10 F C 2.562 178.320 175.800 -0.071 0.000 1.113 10 F CA 1.666 59.565 58.000 -0.170 0.000 1.214 10 F CB -0.594 38.273 39.000 -0.222 0.000 0.978 10 F HN -0.133 nan 8.300 nan 0.000 0.474 11 S N -0.401 115.266 115.700 -0.055 0.000 2.368 11 S HA -0.157 3.778 4.470 -0.891 0.000 0.225 11 S C 2.160 176.709 174.600 -0.085 0.000 1.030 11 S CA 1.483 59.624 58.200 -0.099 0.000 0.999 11 S CB -0.775 62.457 63.200 0.053 0.000 0.844 11 S HN 0.221 nan 8.310 nan 0.000 0.459 12 V N 2.038 121.909 119.914 -0.072 0.000 2.332 12 V HA -0.192 3.394 4.120 -0.891 0.000 0.248 12 V C 2.836 178.852 176.094 -0.129 0.000 1.055 12 V CA 1.916 64.162 62.300 -0.090 0.000 1.038 12 V CB -1.373 30.393 31.823 -0.095 0.000 0.651 12 V HN 0.627 nan 8.190 nan 0.000 0.450 13 A N -0.374 122.332 122.820 -0.191 0.000 1.873 13 A HA -0.129 3.656 4.320 -0.891 0.000 0.215 13 A C 2.395 179.836 177.584 -0.237 0.000 1.186 13 A CA 1.906 53.800 52.037 -0.238 0.000 0.616 13 A CB -0.698 18.127 19.000 -0.291 0.000 0.823 13 A HN 0.309 nan 8.150 nan 0.000 0.442 14 V N -0.322 119.385 119.914 -0.344 0.000 2.255 14 V HA -0.353 3.232 4.120 -0.891 0.000 0.247 14 V C 2.454 178.507 176.094 -0.070 0.000 1.051 14 V CA 2.558 64.691 62.300 -0.278 0.000 1.018 14 V CB -1.105 30.453 31.823 -0.442 0.000 0.641 14 V HN 0.833 nan 8.190 nan 0.000 0.445 15 H N -0.417 118.573 119.070 -0.133 0.000 2.353 15 H HA -0.151 3.869 4.556 -0.892 0.000 0.300 15 H C 2.487 177.811 175.328 -0.007 0.000 1.090 15 H CA 1.494 57.514 56.048 -0.046 0.000 1.327 15 H CB 0.221 29.954 29.762 -0.048 0.000 1.383 15 H HN 0.414 nan 8.280 nan 0.000 0.508 16 S N 0.131 115.884 115.700 0.088 0.000 2.355 16 S HA -0.131 3.804 4.470 -0.891 0.000 0.222 16 S C 2.165 176.822 174.600 0.096 0.000 1.031 16 S CA 1.265 59.484 58.200 0.032 0.000 0.993 16 S CB -0.132 63.006 63.200 -0.102 0.000 0.859 16 S HN 0.348 nan 8.310 nan 0.000 0.453 17 I N 1.520 122.113 120.570 0.038 0.000 2.163 17 I HA -0.216 3.419 4.170 -0.891 0.000 0.243 17 I C 2.057 178.233 176.117 0.098 0.000 1.085 17 I CA 1.169 62.506 61.300 0.061 0.000 1.347 17 I CB -0.462 37.553 38.000 0.025 0.000 1.044 17 I HN 0.220 nan 8.210 nan 0.000 0.408 18 L N -0.784 120.498 121.223 0.099 0.000 2.083 18 L HA -0.253 3.552 4.340 -0.891 0.000 0.209 18 L C 2.651 179.608 176.870 0.146 0.000 1.083 18 L CA 1.485 56.380 54.840 0.092 0.000 0.752 18 L CB -0.735 41.353 42.059 0.049 0.000 0.899 18 L HN 0.234 nan 8.230 nan 0.000 0.433 19 Y N 0.575 120.951 120.300 0.126 0.000 2.163 19 Y HA -0.224 3.791 4.550 -0.892 0.000 0.288 19 Y C 2.359 178.382 175.900 0.205 0.000 1.136 19 Y CA 1.512 59.719 58.100 0.178 0.000 1.147 19 Y CB -0.078 38.475 38.460 0.154 0.000 0.987 19 Y HN -0.016 nan 8.280 nan 0.000 0.509 20 L N -0.086 121.316 121.223 0.297 0.000 2.083 20 L HA -0.217 3.588 4.340 -0.891 0.000 0.209 20 L C 2.083 179.011 176.870 0.098 0.000 1.083 20 L CA 1.802 56.767 54.840 0.209 0.000 0.752 20 L CB -0.629 41.545 42.059 0.191 0.000 0.899 20 L HN 0.250 nan 8.230 nan 0.000 0.433 21 D N 0.240 120.677 120.400 0.062 0.000 2.218 21 D HA -0.175 3.930 4.640 -0.891 0.000 0.204 21 D C 2.008 178.266 176.300 -0.071 0.000 0.976 21 D CA 1.123 55.130 54.000 0.011 0.000 0.853 21 D CB 0.193 41.002 40.800 0.016 0.000 0.939 21 D HN 0.270 nan 8.370 nan 0.000 0.481 22 A N -1.296 121.430 122.820 -0.156 0.000 2.208 22 A HA 0.070 3.855 4.320 -0.891 0.000 0.209 22 A C 0.351 177.543 177.584 -0.654 0.000 1.161 22 A CA 0.487 52.287 52.037 -0.394 0.000 0.782 22 A CB -0.242 18.463 19.000 -0.491 0.000 0.816 22 A HN 0.387 nan 8.150 nan 0.000 0.477 23 H N -1.685 117.292 119.070 -0.154 0.000 2.779 23 H HA 0.286 4.307 4.556 -0.892 0.000 0.230 23 H C 1.019 176.325 175.328 -0.038 0.000 1.365 23 H CA -0.376 55.603 56.048 -0.116 0.000 1.086 23 H CB 0.360 30.020 29.762 -0.170 0.000 2.038 23 H HN 0.297 nan 8.280 nan 0.000 0.558 24 R N 0.531 121.046 120.500 0.025 0.000 2.237 24 R HA -0.091 3.715 4.340 -0.891 0.000 0.219 24 R C 0.939 177.264 176.300 0.043 0.000 1.080 24 R CA 1.335 57.458 56.100 0.039 0.000 0.995 24 R CB 0.125 30.435 30.300 0.016 0.000 0.875 24 R HN 0.477 nan 8.270 nan 0.000 0.462 25 D N -0.791 119.632 120.400 0.038 0.000 2.352 25 D HA -0.005 4.100 4.640 -0.891 0.000 0.232 25 D C -0.215 176.115 176.300 0.049 0.000 1.055 25 D CA 0.273 54.295 54.000 0.037 0.000 0.891 25 D CB 0.282 41.098 40.800 0.027 0.000 0.897 25 D HN -0.173 nan 8.370 nan 0.000 0.529 26 S N -0.852 114.889 115.700 0.068 0.000 2.549 26 S HA 0.381 4.316 4.470 -0.891 0.000 0.280 26 S C -0.613 174.026 174.600 0.064 0.000 1.109 26 S CA -1.021 57.218 58.200 0.065 0.000 0.905 26 S CB 2.394 65.645 63.200 0.085 0.000 1.081 26 S HN -0.010 nan 8.310 nan 0.000 0.477 27 K N 1.575 121.999 120.400 0.039 0.000 2.234 27 K HA 0.552 4.337 4.320 -0.891 0.000 0.282 27 K C -1.118 175.505 176.600 0.039 0.000 1.039 27 K CA -0.480 55.826 56.287 0.031 0.000 0.928 27 K CB 1.125 33.618 32.500 -0.012 0.000 1.039 27 K HN 0.277 nan 8.250 nan 0.000 0.470 28 V N 2.840 122.799 119.914 0.075 0.000 2.378 28 V HA 0.322 3.907 4.120 -0.891 0.000 0.288 28 V C 0.120 176.265 176.094 0.085 0.000 1.016 28 V CA -0.978 61.377 62.300 0.090 0.000 0.840 28 V CB 1.219 33.149 31.823 0.178 0.000 0.994 28 V HN 0.933 nan 8.190 nan 0.000 0.431 29 A N 3.818 126.653 122.820 0.024 0.000 2.346 29 A HA 0.467 4.253 4.320 -0.891 0.000 0.252 29 A C 1.562 179.174 177.584 0.046 0.000 1.089 29 A CA 0.259 52.304 52.037 0.012 0.000 0.797 29 A CB 0.267 19.252 19.000 -0.025 0.000 1.047 29 A HN 0.837 nan 8.150 nan 0.000 0.494 30 S N 0.104 115.848 115.700 0.074 0.000 2.387 30 S HA -0.195 3.740 4.470 -0.891 0.000 0.230 30 S C 2.001 176.576 174.600 -0.042 0.000 1.035 30 S CA 1.869 60.096 58.200 0.046 0.000 1.014 30 S CB -0.365 62.870 63.200 0.059 0.000 0.836 30 S HN 0.687 nan 8.310 nan 0.000 0.466 31 R N 0.758 121.232 120.500 -0.043 0.000 2.096 31 R HA -0.085 3.720 4.340 -0.891 0.000 0.235 31 R C 2.533 178.769 176.300 -0.107 0.000 1.127 31 R CA 1.441 57.502 56.100 -0.066 0.000 0.968 31 R CB -0.193 30.080 30.300 -0.046 0.000 0.861 31 R HN 0.553 nan 8.270 nan 0.000 0.440 32 E N 0.760 120.892 120.200 -0.113 0.000 2.047 32 E HA -0.166 3.649 4.350 -0.891 0.000 0.191 32 E C 1.951 178.339 176.600 -0.354 0.000 0.987 32 E CA 0.826 57.124 56.400 -0.171 0.000 0.799 32 E CB 0.032 29.671 29.700 -0.102 0.000 0.752 32 E HN 0.242 nan 8.360 nan 0.000 0.449 33 L N 0.573 121.582 121.223 -0.357 0.000 2.042 33 L HA -0.192 3.613 4.340 -0.891 0.000 0.210 33 L C 2.684 179.299 176.870 -0.424 0.000 1.076 33 L CA 1.251 55.789 54.840 -0.503 0.000 0.749 33 L CB -0.465 41.411 42.059 -0.304 0.000 0.893 33 L HN 0.234 nan 8.230 nan 0.000 0.432 34 A N -0.589 122.067 122.820 -0.273 0.000 1.902 34 A HA -0.271 3.514 4.320 -0.891 0.000 0.217 34 A C 2.190 179.621 177.584 -0.255 0.000 1.181 34 A CA 1.664 53.566 52.037 -0.226 0.000 0.623 34 A CB -0.543 18.374 19.000 -0.138 0.000 0.818 34 A HN 0.477 nan 8.150 nan 0.000 0.443 35 Q N -0.664 118.990 119.800 -0.244 0.000 2.062 35 Q HA -0.237 3.568 4.340 -0.891 0.000 0.209 35 Q C 2.489 178.228 176.000 -0.435 0.000 0.996 35 Q CA 2.155 57.802 55.803 -0.259 0.000 0.859 35 Q CB -0.374 28.251 28.738 -0.189 0.000 0.920 35 Q HN 0.688 nan 8.270 nan 0.000 0.415 36 S N -0.046 115.374 115.700 -0.468 0.000 2.368 36 S HA -0.112 3.823 4.470 -0.891 0.000 0.225 36 S C 1.677 175.941 174.600 -0.560 0.000 1.030 36 S CA 0.823 58.743 58.200 -0.467 0.000 0.999 36 S CB 0.021 62.903 63.200 -0.529 0.000 0.844 36 S HN 0.211 nan 8.310 nan 0.000 0.459 37 L N 1.067 121.931 121.223 -0.600 0.000 2.552 37 L HA 0.274 4.079 4.340 -0.891 0.000 0.227 37 L C 0.443 177.197 176.870 -0.194 0.000 1.146 37 L CA 0.839 55.355 54.840 -0.542 0.000 0.858 37 L CB -1.323 40.452 42.059 -0.473 0.000 0.969 37 L HN 0.470 nan 8.230 nan 0.000 0.451 38 H N -1.462 117.526 119.070 -0.136 0.000 2.748 38 H HA -0.150 3.871 4.556 -0.892 0.000 0.322 38 H C -0.465 174.822 175.328 -0.068 0.000 1.208 38 H CA 0.099 56.104 56.048 -0.072 0.000 1.151 38 H CB -1.345 28.400 29.762 -0.029 0.000 1.505 38 H HN 0.165 nan 8.280 nan 0.000 0.429 39 L N -0.177 121.036 121.223 -0.016 0.000 2.376 39 L HA 0.354 4.160 4.340 -0.891 0.000 0.258 39 L C 0.526 177.372 176.870 -0.040 0.000 1.013 39 L CA -1.125 53.699 54.840 -0.027 0.000 0.822 39 L CB 1.596 43.621 42.059 -0.057 0.000 1.388 39 L HN 0.228 nan 8.230 nan 0.000 0.413 40 N N 1.685 120.368 118.700 -0.028 0.000 2.458 40 N HA 0.070 4.276 4.740 -0.891 0.000 0.258 40 N C -1.881 173.604 175.510 -0.042 0.000 1.219 40 N CA -0.932 52.101 53.050 -0.029 0.000 0.902 40 N CB 1.697 40.172 38.487 -0.019 0.000 1.076 40 N HN 0.310 nan 8.380 nan 0.000 0.455 41 P HA -0.131 nan 4.420 nan 0.000 0.216 41 P C 0.915 178.198 177.300 -0.029 0.000 1.150 41 P CA 0.582 63.657 63.100 -0.042 0.000 0.837 41 P CB 0.158 31.839 31.700 -0.031 0.000 0.786 45 R N 2.357 122.837 120.500 -0.032 0.000 2.091 45 R HA -0.190 3.616 4.340 -0.891 0.000 0.238 45 R C 1.841 178.144 176.300 0.006 0.000 1.136 45 R CA 2.790 58.892 56.100 0.003 0.000 0.959 45 R CB -0.327 29.985 30.300 0.021 0.000 0.856 45 R HN 0.577 nan 8.270 nan 0.000 0.437 46 N N 0.175 118.872 118.700 -0.005 0.000 2.084 46 N HA -0.132 4.073 4.740 -0.891 0.000 0.190 46 N C 1.660 177.163 175.510 -0.012 0.000 1.030 46 N CA 1.546 54.598 53.050 0.003 0.000 0.849 46 N CB -0.044 38.441 38.487 -0.002 0.000 1.012 46 N HN 0.184 nan 8.380 nan 0.000 0.423 47 I N 0.719 121.260 120.570 -0.049 0.000 2.252 47 I HA -0.186 3.449 4.170 -0.891 0.000 0.245 47 I C 2.001 178.052 176.117 -0.110 0.000 1.102 47 I CA 0.895 62.148 61.300 -0.078 0.000 1.385 47 I CB -1.071 36.867 38.000 -0.104 0.000 1.064 47 I HN 0.292 nan 8.210 nan 0.000 0.414 48 L N -0.044 121.078 121.223 -0.169 0.000 2.083 48 L HA -0.221 3.584 4.340 -0.891 0.000 0.209 48 L C 2.749 179.525 176.870 -0.156 0.000 1.083 48 L CA 1.488 56.117 54.840 -0.352 0.000 0.752 48 L CB -0.614 41.065 42.059 -0.634 0.000 0.899 48 L HN 0.253 nan 8.230 nan 0.000 0.433 49 S N -0.233 115.484 115.700 0.029 0.000 2.356 49 S HA -0.145 3.790 4.470 -0.891 0.000 0.223 49 S C 1.996 176.698 174.600 0.170 0.000 1.032 49 S CA 1.368 59.671 58.200 0.171 0.000 1.005 49 S CB -0.194 63.089 63.200 0.138 0.000 0.867 49 S HN 0.170 nan 8.310 nan 0.000 0.449 50 V N 2.131 122.116 119.914 0.118 0.000 2.332 50 V HA -0.149 3.437 4.120 -0.891 0.000 0.248 50 V C 2.491 178.747 176.094 0.271 0.000 1.055 50 V CA 1.930 64.345 62.300 0.191 0.000 1.038 50 V CB -0.729 31.152 31.823 0.097 0.000 0.651 50 V HN 0.482 nan 8.190 nan 0.000 0.450 51 L N -0.848 120.452 121.223 0.128 0.000 2.027 51 L HA -0.187 3.618 4.340 -0.891 0.000 0.206 51 L C 2.630 179.705 176.870 0.341 0.000 1.074 51 L CA 1.889 56.825 54.840 0.160 0.000 0.745 51 L CB -0.818 41.210 42.059 -0.052 0.000 0.898 51 L HN 0.421 nan 8.230 nan 0.000 0.433 52 H N 1.024 120.192 119.070 0.163 0.000 2.289 52 H HA -0.197 3.824 4.556 -0.892 0.000 0.296 52 H C 2.156 177.571 175.328 0.145 0.000 1.091 52 H CA 1.856 58.021 56.048 0.196 0.000 1.274 52 H CB 0.012 29.933 29.762 0.264 0.000 1.364 52 H HN 0.095 nan 8.280 nan 0.000 0.490 53 K N -1.000 119.383 120.400 -0.029 0.000 2.211 53 K HA -0.155 3.630 4.320 -0.891 0.000 0.204 53 K C 1.153 177.568 176.600 -0.308 0.000 1.047 53 K CA 1.602 57.746 56.287 -0.238 0.000 0.935 53 K CB -0.081 32.295 32.500 -0.206 0.000 0.728 53 K HN 0.558 nan 8.250 nan 0.000 0.452 54 H N -1.538 117.571 119.070 0.065 0.000 2.520 54 H HA 0.171 4.194 4.556 -0.887 0.000 0.284 54 H C 0.815 176.157 175.328 0.022 0.000 1.037 54 H CA 0.425 56.526 56.048 0.089 0.000 1.168 54 H CB 1.058 30.944 29.762 0.206 0.000 1.497 54 H HN 0.375 nan 8.280 nan 0.000 0.547 55 G N -0.231 108.619 108.800 0.084 0.000 2.157 55 G HA2 -0.378 3.048 3.960 -0.891 0.000 0.239 55 G HA3 -0.378 3.048 3.960 -0.891 0.000 0.239 55 G C 0.571 175.472 174.900 0.001 0.000 0.982 55 G CA 0.305 45.407 45.100 0.002 0.000 0.650 55 G HN 0.453 nan 8.290 nan 0.000 0.527 56 Y N -0.148 120.220 120.300 0.112 0.000 2.314 56 Y HA 0.425 4.440 4.550 -0.891 0.000 0.293 56 Y C 1.717 177.686 175.900 0.115 0.000 1.129 56 Y CA 1.270 59.429 58.100 0.098 0.000 1.201 56 Y CB 0.234 38.741 38.460 0.078 0.000 0.999 56 Y HN 0.300 nan 8.280 nan 0.000 0.541 57 L N -0.487 120.930 121.223 0.323 0.000 2.409 57 L HA 0.376 4.181 4.340 -0.891 0.000 0.262 57 L C -0.126 176.973 176.870 0.381 0.000 0.992 57 L CA -1.079 53.941 54.840 0.300 0.000 0.817 57 L CB 2.209 44.433 42.059 0.275 0.000 1.350 57 L HN -0.124 nan 8.230 nan 0.000 0.411 58 T N -1.776 112.938 114.554 0.267 0.000 2.899 58 T HA 0.638 4.453 4.350 -0.891 0.000 0.284 58 T C 0.315 175.021 174.700 0.009 0.000 1.004 58 T CA -0.273 61.956 62.100 0.215 0.000 1.043 58 T CB 1.652 70.595 68.868 0.124 0.000 1.013 58 T HN 0.819 nan 8.240 nan 0.000 0.518 59 G N 1.443 110.067 108.800 -0.294 0.000 3.829 59 G HA2 0.440 3.865 3.960 -0.891 0.000 0.289 59 G HA3 0.440 3.865 3.960 -0.891 0.000 0.289 59 G C -0.278 174.368 174.900 -0.423 0.000 1.274 59 G CA -0.716 44.003 45.100 -0.636 0.000 0.698 59 G HN 0.841 nan 8.290 nan 0.000 0.488 60 T N 1.279 115.678 114.554 -0.257 0.000 2.888 60 T HA 0.317 4.132 4.350 -0.891 0.000 0.301 60 T C 0.675 175.256 174.700 -0.199 0.000 1.001 60 T CA 0.108 62.110 62.100 -0.163 0.000 1.147 60 T CB 1.806 70.615 68.868 -0.099 0.000 0.931 60 T HN 0.183 nan 8.240 nan 0.000 0.541 61 V N 3.289 123.120 119.914 -0.139 0.000 2.539 61 V HA 0.794 4.379 4.120 -0.891 0.000 0.292 61 V C 0.927 176.969 176.094 -0.085 0.000 1.045 61 V CA 0.365 62.591 62.300 -0.123 0.000 0.945 61 V CB 0.703 32.474 31.823 -0.086 0.000 0.993 61 V HN 1.278 nan 8.190 nan 0.000 0.464 62 G N 3.712 112.463 108.800 -0.081 0.000 2.306 62 G HA2 -0.077 3.348 3.960 -0.891 0.000 0.262 62 G HA3 -0.077 3.348 3.960 -0.891 0.000 0.262 62 G C -0.524 174.345 174.900 -0.052 0.000 1.263 62 G CA -0.501 44.566 45.100 -0.056 0.000 1.088 62 G HN 0.786 nan 8.290 nan 0.000 0.489 63 K N 1.177 121.554 120.400 -0.038 0.000 2.447 63 K HA 0.195 3.980 4.320 -0.891 0.000 0.281 63 K C 0.888 177.468 176.600 -0.034 0.000 1.031 63 K CA 0.738 57.006 56.287 -0.032 0.000 1.019 63 K CB -0.152 32.334 32.500 -0.024 0.000 0.918 63 K HN 0.631 nan 8.250 nan 0.000 0.476 64 N N 1.055 119.735 118.700 -0.033 0.000 2.732 64 N HA -0.179 4.026 4.740 -0.891 0.000 0.250 64 N C 0.270 175.753 175.510 -0.045 0.000 1.097 64 N CA 1.204 54.234 53.050 -0.032 0.000 0.812 64 N CB -1.565 36.909 38.487 -0.022 0.000 1.148 64 N HN 0.791 nan 8.380 nan 0.000 0.572 65 G N -1.029 107.732 108.800 -0.065 0.000 2.570 65 G HA2 0.614 4.040 3.960 -0.891 0.000 0.276 65 G HA3 0.614 4.040 3.960 -0.891 0.000 0.276 65 G C 0.661 175.484 174.900 -0.127 0.000 1.346 65 G CA 0.524 45.565 45.100 -0.099 0.000 1.034 65 G HN 0.788 nan 8.290 nan 0.000 0.512 66 G N -2.732 105.938 108.800 -0.217 0.000 2.369 66 G HA2 0.305 3.731 3.960 -0.891 0.000 0.295 66 G HA3 0.305 3.731 3.960 -0.891 0.000 0.295 66 G C -1.463 173.238 174.900 -0.331 0.000 1.298 66 G CA -0.965 43.969 45.100 -0.278 0.000 0.940 66 G HN 0.595 nan 8.290 nan 0.000 0.536 67 Y N 0.493 120.766 120.300 -0.046 0.000 2.301 67 Y HA 0.692 4.709 4.550 -0.889 0.000 0.325 67 Y C 0.872 176.779 175.900 0.013 0.000 1.203 67 Y CA 0.122 58.200 58.100 -0.036 0.000 1.255 67 Y CB 1.657 40.104 38.460 -0.022 0.000 1.232 67 Y HN 0.680 nan 8.280 nan 0.000 0.501 68 Q N 2.022 121.939 119.800 0.196 0.000 2.340 68 Q HA 0.527 4.332 4.340 -0.891 0.000 0.276 68 Q C -2.270 173.819 176.000 0.148 0.000 1.048 68 Q CA -1.088 54.800 55.803 0.142 0.000 0.832 68 Q CB 2.110 30.899 28.738 0.085 0.000 1.373 68 Q HN 0.685 nan 8.270 nan 0.000 0.409 69 L N 3.655 124.955 121.223 0.129 0.000 2.296 69 L HA 0.477 4.282 4.340 -0.891 0.000 0.286 69 L C -0.843 176.079 176.870 0.088 0.000 1.023 69 L CA 0.163 55.074 54.840 0.118 0.000 0.812 69 L CB 1.319 43.446 42.059 0.113 0.000 1.223 69 L HN 0.812 nan 8.230 nan 0.000 0.421 70 D N 3.550 123.998 120.400 0.081 0.000 2.582 70 D HA 0.200 4.305 4.640 -0.891 0.000 0.246 70 D C -0.273 176.056 176.300 0.049 0.000 1.334 70 D CA 0.011 54.046 54.000 0.058 0.000 0.805 70 D CB -0.283 40.549 40.800 0.052 0.000 1.087 70 D HN 0.370 nan 8.370 nan 0.000 0.499 71 L N 0.262 121.519 121.223 0.057 0.000 2.304 71 L HA 0.830 4.635 4.340 -0.891 0.000 0.268 71 L C 0.113 177.011 176.870 0.047 0.000 1.010 71 L CA -1.696 53.170 54.840 0.043 0.000 0.813 71 L CB 1.678 43.757 42.059 0.033 0.000 1.315 71 L HN -0.023 nan 8.230 nan 0.000 0.445 72 A N 0.543 123.386 122.820 0.038 0.000 2.309 72 A HA 0.427 4.212 4.320 -0.891 0.000 0.298 72 A C 0.952 178.569 177.584 0.055 0.000 1.165 72 A CA -0.489 51.572 52.037 0.040 0.000 0.821 72 A CB 0.414 19.431 19.000 0.029 0.000 1.102 72 A HN 0.808 nan 8.150 nan 0.000 0.500 73 L N 1.993 123.252 121.223 0.061 0.000 2.127 73 L HA -0.260 3.545 4.340 -0.891 0.000 0.211 73 L C 2.799 179.716 176.870 0.078 0.000 1.089 73 L CA 1.780 56.666 54.840 0.077 0.000 0.757 73 L CB -0.702 41.395 42.059 0.065 0.000 0.899 73 L HN 0.868 nan 8.230 nan 0.000 0.434 74 A N -0.916 121.939 122.820 0.059 0.000 2.070 74 A HA -0.108 3.677 4.320 -0.891 0.000 0.220 74 A C 0.962 178.580 177.584 0.057 0.000 1.159 74 A CA 1.048 53.119 52.037 0.058 0.000 0.656 74 A CB -0.337 18.688 19.000 0.041 0.000 0.800 74 A HN 0.333 nan 8.150 nan 0.000 0.453 78 L N 3.895 125.197 121.223 0.131 0.000 2.131 78 L HA 0.163 3.968 4.340 -0.891 0.000 0.210 78 L C 2.257 179.169 176.870 0.070 0.000 1.092 78 L CA 2.544 57.505 54.840 0.202 0.000 0.759 78 L CB -0.477 41.776 42.059 0.324 0.000 0.903 78 L HN 0.816 nan 8.230 nan 0.000 0.435 79 G N -1.525 107.135 108.800 -0.233 0.000 2.402 79 G HA2 -0.233 3.192 3.960 -0.891 0.000 0.216 79 G HA3 -0.233 3.192 3.960 -0.891 0.000 0.216 79 G C 1.265 175.864 174.900 -0.502 0.000 1.162 79 G CA 0.687 45.360 45.100 -0.710 0.000 0.777 79 G HN 0.342 nan 8.290 nan 0.000 0.539 80 D N 0.287 120.529 120.400 -0.262 0.000 2.116 80 D HA -0.127 3.979 4.640 -0.891 0.000 0.193 80 D C 2.376 178.743 176.300 0.111 0.000 0.998 80 D CA 0.720 54.767 54.000 0.079 0.000 0.836 80 D CB -0.405 40.490 40.800 0.159 0.000 0.951 80 D HN 0.222 nan 8.370 nan 0.000 0.449 81 L N -0.171 121.134 121.223 0.137 0.000 2.017 81 L HA -0.187 3.618 4.340 -0.891 0.000 0.208 81 L C 2.250 179.192 176.870 0.120 0.000 1.073 81 L CA 1.553 56.461 54.840 0.112 0.000 0.745 81 L CB -0.905 41.233 42.059 0.133 0.000 0.894 81 L HN 0.050 nan 8.230 nan 0.000 0.432 82 Y N 0.492 120.779 120.300 -0.021 0.000 2.128 82 Y HA -0.290 3.746 4.550 -0.857 0.000 0.284 82 Y C 2.278 178.068 175.900 -0.184 0.000 1.154 82 Y CA 2.218 60.111 58.100 -0.345 0.000 1.149 82 Y CB -0.269 37.617 38.460 -0.958 0.000 0.976 82 Y HN 0.336 nan 8.280 nan 0.000 0.505 83 D N -0.138 120.300 120.400 0.063 0.000 2.144 83 D HA -0.165 3.941 4.640 -0.891 0.000 0.200 83 D C 2.119 178.407 176.300 -0.021 0.000 0.978 83 D CA 1.209 55.258 54.000 0.081 0.000 0.833 83 D CB -0.515 40.390 40.800 0.176 0.000 0.961 83 D HN 0.380 nan 8.370 nan 0.000 0.470 84 L N 0.844 122.041 121.223 -0.044 0.000 2.027 84 L HA -0.115 3.690 4.340 -0.891 0.000 0.206 84 L C 2.335 179.123 176.870 -0.137 0.000 1.074 84 L CA 2.040 56.814 54.840 -0.111 0.000 0.745 84 L CB -1.032 40.945 42.059 -0.138 0.000 0.898 84 L HN 0.124 nan 8.230 nan 0.000 0.433 85 T N -2.978 111.485 114.554 -0.151 0.000 3.014 85 T HA 0.093 3.908 4.350 -0.891 0.000 0.263 85 T C 0.985 175.563 174.700 -0.202 0.000 1.078 85 T CA 0.713 62.721 62.100 -0.154 0.000 1.135 85 T CB -0.320 68.487 68.868 -0.102 0.000 0.895 85 T HN 0.222 nan 8.240 nan 0.000 0.480 86 I N 2.636 123.014 120.570 -0.319 0.000 2.750 86 I HA 0.360 3.995 4.170 -0.891 0.000 0.279 86 I C -2.836 173.182 176.117 -0.165 0.000 1.206 86 I CA -2.558 58.552 61.300 -0.318 0.000 1.101 86 I CB 1.487 39.110 38.000 -0.628 0.000 1.431 86 I HN -0.035 nan 8.210 nan 0.000 0.551 87 P HA 0.172 nan 4.420 nan 0.000 0.269 87 P C -2.380 174.930 177.300 0.017 0.000 1.209 87 P CA -1.000 62.086 63.100 -0.023 0.000 0.776 87 P CB -0.311 31.375 31.700 -0.023 0.000 0.876 88 P HA 0.030 nan 4.420 nan 0.000 0.265 88 P C -0.367 176.943 177.300 0.017 0.000 1.193 88 P CA 0.412 63.560 63.100 0.079 0.000 0.765 88 P CB -0.139 31.623 31.700 0.103 0.000 0.823 89 T N 3.521 118.058 114.554 -0.029 0.000 2.888 89 T HA 0.085 3.900 4.350 -0.891 0.000 0.301 89 T C 1.483 176.092 174.700 -0.151 0.000 1.001 89 T CA 0.196 62.181 62.100 -0.191 0.000 1.147 89 T CB 0.247 68.802 68.868 -0.523 0.000 0.931 89 T HN 0.185 nan 8.240 nan 0.000 0.541 90 I N 1.609 122.107 120.570 -0.119 0.000 2.681 90 I HA 0.077 3.713 4.170 -0.891 0.000 0.247 90 I C 1.583 177.681 176.117 -0.031 0.000 1.091 90 I CA 0.485 61.772 61.300 -0.021 0.000 1.442 90 I CB -0.053 37.953 38.000 0.010 0.000 1.219 90 I HN 0.510 nan 8.210 nan 0.000 0.451 91 S N -0.230 115.416 115.700 -0.089 0.000 2.474 91 S HA 0.180 4.116 4.470 -0.891 0.000 0.276 91 S C -0.074 174.435 174.600 -0.151 0.000 1.227 91 S CA -0.170 58.003 58.200 -0.046 0.000 1.050 91 S CB -0.036 63.142 63.200 -0.036 0.000 0.939 91 S HN 0.232 nan 8.310 nan 0.000 0.490 92 Y N 3.571 123.956 120.300 0.141 0.000 2.571 92 Y HA 0.328 4.331 4.550 -0.911 0.000 0.275 92 Y C 1.941 177.926 175.900 0.142 0.000 1.179 92 Y CA 0.141 58.379 58.100 0.230 0.000 1.242 92 Y CB -0.349 38.377 38.460 0.443 0.000 1.126 92 Y HN 0.861 nan 8.280 nan 0.000 0.524 93 A N 0.620 123.518 122.820 0.131 0.000 1.948 93 A HA -0.282 3.503 4.320 -0.891 0.000 0.220 93 A C 2.455 180.029 177.584 -0.016 0.000 1.177 93 A CA 2.330 54.409 52.037 0.069 0.000 0.636 93 A CB -0.695 18.315 19.000 0.018 0.000 0.815 93 A HN 0.430 nan 8.150 nan 0.000 0.449 94 R N -2.100 118.277 120.500 -0.205 0.000 2.193 94 R HA 0.002 3.807 4.340 -0.891 0.000 0.229 94 R C 1.179 177.285 176.300 -0.324 0.000 1.110 94 R CA 1.469 57.353 56.100 -0.360 0.000 0.988 94 R CB -1.663 28.254 30.300 -0.637 0.000 0.871 94 R HN 0.575 nan 8.270 nan 0.000 0.458 95 F N 0.107 120.116 119.950 0.098 0.000 2.664 95 F HA 0.559 4.568 4.527 -0.863 0.000 0.303 95 F C 0.722 176.642 175.800 0.201 0.000 1.092 95 F CA -1.817 56.242 58.000 0.098 0.000 1.305 95 F CB 0.210 39.211 39.000 0.002 0.000 1.054 95 F HN 0.028 nan 8.300 nan 0.000 0.565 96 I N 0.129 120.890 120.570 0.318 0.000 2.474 96 I HA 0.286 3.921 4.170 -0.891 0.000 0.294 96 I C 0.516 176.717 176.117 0.141 0.000 1.005 96 I CA -0.780 60.673 61.300 0.255 0.000 1.113 96 I CB 1.939 40.088 38.000 0.249 0.000 1.289 96 I HN -0.038 nan 8.210 nan 0.000 0.436 97 T N 1.769 116.390 114.554 0.112 0.000 2.814 97 T HA 0.808 4.623 4.350 -0.891 0.000 0.284 97 T C 0.553 175.283 174.700 0.050 0.000 0.998 97 T CA 0.140 62.282 62.100 0.070 0.000 0.935 97 T CB 1.508 70.413 68.868 0.061 0.000 1.167 97 T HN 1.157 nan 8.240 nan 0.000 0.545 98 G N 1.005 109.826 108.800 0.035 0.000 2.632 98 G HA2 0.027 3.453 3.960 -0.891 0.000 0.224 98 G HA3 0.027 3.453 3.960 -0.891 0.000 0.224 98 G C -2.434 172.480 174.900 0.023 0.000 1.341 98 G CA -0.389 44.727 45.100 0.025 0.000 0.880 98 G HN 0.971 nan 8.290 nan 0.000 0.566 99 P HA 0.577 nan 4.420 nan 0.000 0.277 99 P C 0.111 177.423 177.300 0.020 0.000 1.271 99 P CA 0.348 63.458 63.100 0.016 0.000 0.795 99 P CB 1.302 33.010 31.700 0.013 0.000 1.101 100 S N -1.990 113.720 115.700 0.016 0.000 2.767 100 S HA 0.746 4.681 4.470 -0.891 0.000 0.300 100 S C 0.349 174.958 174.600 0.015 0.000 1.123 100 S CA -0.743 57.467 58.200 0.017 0.000 0.992 100 S CB 0.414 63.622 63.200 0.012 0.000 1.138 100 S HN 0.754 nan 8.310 nan 0.000 0.550 107 D N 0.468 120.870 120.400 0.002 0.000 2.501 107 D HA 0.476 4.582 4.640 -0.891 0.000 0.226 107 D C 0.241 176.542 176.300 0.002 0.000 1.198 107 D CA -0.155 53.846 54.000 0.002 0.000 0.830 107 D CB 0.046 40.847 40.800 0.002 0.000 1.014 107 D HN 0.258 nan 8.370 nan 0.000 0.496 108 Q N 1.160 120.962 119.800 0.003 0.000 2.300 108 Q HA 0.263 4.068 4.340 -0.891 0.000 0.280 108 Q C 0.957 176.958 176.000 0.002 0.000 1.033 108 Q CA -0.157 55.647 55.803 0.003 0.000 0.903 108 Q CB 1.192 29.932 28.738 0.004 0.000 1.195 108 Q HN 0.636 nan 8.270 nan 0.000 0.386 109 S N 2.842 118.543 115.700 0.002 0.000 2.573 109 S HA 0.113 4.048 4.470 -0.891 0.000 0.277 109 S C -1.551 173.049 174.600 -0.000 0.000 1.346 109 S CA -0.973 57.228 58.200 0.001 0.000 1.034 109 S CB 0.494 63.694 63.200 0.001 0.000 0.879 109 S HN 0.360 nan 8.310 nan 0.000 0.528 110 P HA -0.188 nan 4.420 nan 0.000 0.217 110 P C 1.274 178.571 177.300 -0.005 0.000 1.158 110 P CA 1.525 64.623 63.100 -0.004 0.000 0.887 110 P CB -0.109 31.588 31.700 -0.005 0.000 0.792 111 I N -0.982 119.585 120.570 -0.004 0.000 2.162 111 I HA -0.200 3.435 4.170 -0.891 0.000 0.238 111 I C 2.448 178.563 176.117 -0.003 0.000 1.076 111 I CA 1.498 62.794 61.300 -0.006 0.000 1.353 111 I CB -1.038 36.960 38.000 -0.004 0.000 1.063 111 I HN -0.132 nan 8.210 nan 0.000 0.408 112 A N 0.747 123.568 122.820 0.001 0.000 1.940 112 A HA -0.196 3.589 4.320 -0.891 0.000 0.219 112 A C 2.453 180.039 177.584 0.004 0.000 1.176 112 A CA 2.027 54.067 52.037 0.005 0.000 0.631 112 A CB -0.889 18.115 19.000 0.006 0.000 0.814 112 A HN 0.462 nan 8.150 nan 0.000 0.446 113 A N -0.942 121.879 122.820 0.002 0.000 2.066 113 A HA -0.054 3.732 4.320 -0.891 0.000 0.218 113 A C 1.774 179.357 177.584 -0.000 0.000 1.157 113 A CA 1.443 53.481 52.037 0.002 0.000 0.670 113 A CB -0.229 18.771 19.000 0.001 0.000 0.804 113 A HN 0.550 nan 8.150 nan 0.000 0.453 114 N N -1.480 117.217 118.700 -0.005 0.000 2.257 114 N HA 0.067 4.272 4.740 -0.891 0.000 0.200 114 N C 1.284 176.783 175.510 -0.019 0.000 1.163 114 N CA 0.253 53.296 53.050 -0.011 0.000 0.891 114 N CB 0.221 38.699 38.487 -0.015 0.000 1.067 114 N HN 0.389 nan 8.380 nan 0.000 0.497 115 I N 1.170 121.730 120.570 -0.017 0.000 2.226 115 I HA -0.166 3.469 4.170 -0.891 0.000 0.245 115 I C 2.316 178.415 176.117 -0.030 0.000 1.100 115 I CA 1.224 62.508 61.300 -0.027 0.000 1.374 115 I CB -0.299 37.693 38.000 -0.012 0.000 1.057 115 I HN -0.042 nan 8.210 nan 0.000 0.413 116 S N -0.238 115.461 115.700 -0.001 0.000 2.368 116 S HA -0.267 3.669 4.470 -0.891 0.000 0.225 116 S C 2.179 176.780 174.600 0.003 0.000 1.030 116 S CA 1.788 60.000 58.200 0.020 0.000 0.999 116 S CB -0.502 62.724 63.200 0.042 0.000 0.844 116 S HN 0.653 nan 8.310 nan 0.000 0.459 117 E N -0.478 119.718 120.200 -0.007 0.000 2.072 117 E HA -0.107 3.708 4.350 -0.891 0.000 0.191 117 E C 1.898 178.468 176.600 -0.050 0.000 0.985 117 E CA 1.471 57.864 56.400 -0.011 0.000 0.801 117 E CB -0.281 29.415 29.700 -0.005 0.000 0.750 117 E HN 0.517 nan 8.360 nan 0.000 0.452 118 T N 1.459 115.969 114.554 -0.073 0.000 2.708 118 T HA -0.135 3.680 4.350 -0.891 0.000 0.266 118 T C 1.865 176.434 174.700 -0.218 0.000 1.037 118 T CA 1.199 63.229 62.100 -0.117 0.000 1.146 118 T CB -0.158 68.649 68.868 -0.102 0.000 0.865 118 T HN 0.156 nan 8.240 nan 0.000 0.435 119 L N 0.543 121.598 121.223 -0.280 0.000 2.093 119 L HA -0.081 3.725 4.340 -0.891 0.000 0.208 119 L C 2.910 179.389 176.870 -0.651 0.000 1.085 119 L CA 1.062 55.534 54.840 -0.613 0.000 0.755 119 L CB -0.957 40.758 42.059 -0.574 0.000 0.904 119 L HN 0.286 nan 8.230 nan 0.000 0.435 120 T N -0.744 113.678 114.554 -0.220 0.000 2.684 120 T HA -0.190 3.625 4.350 -0.891 0.000 0.267 120 T C 1.421 176.069 174.700 -0.086 0.000 1.036 120 T CA 1.636 63.717 62.100 -0.033 0.000 1.148 120 T CB -0.234 68.705 68.868 0.118 0.000 0.863 120 T HN 0.309 nan 8.240 nan 0.000 0.436 121 D N 0.828 121.168 120.400 -0.100 0.000 2.097 121 D HA -0.030 4.076 4.640 -0.891 0.000 0.195 121 D C 2.060 178.289 176.300 -0.118 0.000 0.989 121 D CA 0.500 54.457 54.000 -0.071 0.000 0.827 121 D CB -0.639 40.126 40.800 -0.059 0.000 0.966 121 D HN 0.145 nan 8.370 nan 0.000 0.456 122 L N 0.262 121.352 121.223 -0.223 0.000 1.971 122 L HA -0.223 3.582 4.340 -0.891 0.000 0.215 122 L C 2.121 178.894 176.870 -0.162 0.000 1.072 122 L CA 1.696 56.392 54.840 -0.241 0.000 0.758 122 L CB -0.728 41.101 42.059 -0.385 0.000 0.889 122 L HN -0.086 nan 8.230 nan 0.000 0.433 123 F N -0.434 119.336 119.950 -0.299 0.000 2.171 123 F HA -0.153 3.839 4.527 -0.892 0.000 0.300 123 F C 2.534 178.101 175.800 -0.389 0.000 1.090 123 F CA 1.512 59.207 58.000 -0.508 0.000 1.293 123 F CB -1.839 36.483 39.000 -1.130 0.000 1.013 123 F HN 0.115 nan 8.300 nan 0.000 0.486 124 T N -0.206 114.309 114.554 -0.065 0.000 2.737 124 T HA -0.103 3.712 4.350 -0.891 0.000 0.265 124 T C 2.358 177.116 174.700 0.097 0.000 1.038 124 T CA 1.376 63.550 62.100 0.124 0.000 1.144 124 T CB -0.680 68.291 68.868 0.172 0.000 0.866 124 T HN 0.041 nan 8.240 nan 0.000 0.434 125 V N 1.900 121.840 119.914 0.044 0.000 2.343 125 V HA -0.182 3.403 4.120 -0.891 0.000 0.247 125 V C 2.932 179.059 176.094 0.056 0.000 1.051 125 V CA 1.730 64.054 62.300 0.041 0.000 1.036 125 V CB -1.273 30.556 31.823 0.010 0.000 0.654 125 V HN 0.536 nan 8.190 nan 0.000 0.451 126 A N 0.074 122.924 122.820 0.050 0.000 1.902 126 A HA -0.317 3.469 4.320 -0.891 0.000 0.217 126 A C 2.053 179.699 177.584 0.103 0.000 1.181 126 A CA 2.270 54.343 52.037 0.060 0.000 0.623 126 A CB -0.745 18.285 19.000 0.049 0.000 0.818 126 A HN 0.609 nan 8.150 nan 0.000 0.443 127 D N -1.043 119.433 120.400 0.126 0.000 2.178 127 D HA -0.118 3.987 4.640 -0.891 0.000 0.202 127 D C 2.174 178.609 176.300 0.224 0.000 0.974 127 D CA 1.086 55.207 54.000 0.201 0.000 0.841 127 D CB -0.069 40.886 40.800 0.259 0.000 0.953 127 D HN 0.402 nan 8.370 nan 0.000 0.478 128 R N -0.271 120.325 120.500 0.161 0.000 2.096 128 R HA -0.145 3.661 4.340 -0.891 0.000 0.235 128 R C 2.352 178.720 176.300 0.114 0.000 1.127 128 R CA 1.295 57.471 56.100 0.126 0.000 0.968 128 R CB -0.258 30.092 30.300 0.083 0.000 0.861 128 R HN 0.372 nan 8.270 nan 0.000 0.440 129 Q N -0.140 119.726 119.800 0.110 0.000 2.119 129 Q HA -0.224 3.581 4.340 -0.891 0.000 0.201 129 Q C 1.830 177.907 176.000 0.128 0.000 0.972 129 Q CA 1.481 57.340 55.803 0.093 0.000 0.847 129 Q CB -0.190 28.591 28.738 0.072 0.000 0.903 129 Q HN 0.350 nan 8.270 nan 0.000 0.433 130 Y N 0.856 121.176 120.300 0.033 0.000 2.114 130 Y HA -0.183 4.350 4.550 -0.028 0.000 0.284 130 Y C 2.014 177.958 175.900 0.074 0.000 1.143 130 Y CA 2.009 60.120 58.100 0.018 0.000 1.135 130 Y CB -0.036 38.431 38.460 0.011 0.000 0.980 130 Y HN 0.023 nan 8.280 nan 0.000 0.499 131 R N -0.182 120.374 120.500 0.094 0.000 2.115 131 R HA -0.065 3.740 4.340 -0.891 0.000 0.230 131 R C 2.501 178.907 176.300 0.177 0.000 1.111 131 R CA 0.864 57.015 56.100 0.085 0.000 0.976 131 R CB -0.569 29.854 30.300 0.205 0.000 0.870 131 R HN 0.430 nan 8.270 nan 0.000 0.445 132 A N 0.730 123.620 122.820 0.116 0.000 1.986 132 A HA -0.262 3.523 4.320 -0.891 0.000 0.220 132 A C 1.927 179.520 177.584 0.015 0.000 1.171 132 A CA 1.407 53.489 52.037 0.074 0.000 0.640 132 A CB -0.735 18.278 19.000 0.023 0.000 0.811 132 A HN 0.492 nan 8.150 nan 0.000 0.451 133 Y N -0.586 119.615 120.300 -0.165 0.000 2.097 133 Y HA -0.312 3.708 4.550 -0.884 0.000 0.282 133 Y C 2.113 177.857 175.900 -0.260 0.000 1.152 133 Y CA 2.156 60.086 58.100 -0.283 0.000 1.136 133 Y CB -0.655 37.518 38.460 -0.478 0.000 0.975 133 Y HN 0.395 nan 8.280 nan 0.000 0.498 134 Y N -0.841 119.271 120.300 -0.314 0.000 2.293 134 Y HA -0.211 3.774 4.550 -0.941 0.000 0.291 134 Y C 2.641 178.368 175.900 -0.288 0.000 1.137 134 Y CA 1.679 59.592 58.100 -0.312 0.000 1.202 134 Y CB -0.709 37.538 38.460 -0.355 0.000 0.990 134 Y HN 0.276 nan 8.280 nan 0.000 0.537 135 H N 0.299 119.330 119.070 -0.064 0.000 2.518 135 H HA -0.129 3.886 4.556 -0.902 0.000 0.289 135 H C 1.495 176.695 175.328 -0.214 0.000 1.051 135 H CA 1.324 57.323 56.048 -0.082 0.000 1.280 135 H CB 0.051 29.781 29.762 -0.054 0.000 1.380 135 H HN 0.596 nan 8.280 nan 0.000 0.566 136 Q N -0.330 119.234 119.800 -0.394 0.000 2.291 136 Q HA -0.030 3.775 4.340 -0.891 0.000 0.205 136 Q C -0.207 175.333 176.000 -0.767 0.000 0.970 136 Q CA 0.742 56.121 55.803 -0.706 0.000 0.876 136 Q CB 0.252 28.245 28.738 -1.241 0.000 0.935 136 Q HN 0.196 nan 8.270 nan 0.000 0.455 137 F N -0.687 119.208 119.950 -0.093 0.000 2.618 137 F HA 0.404 4.389 4.527 -0.904 0.000 0.332 137 F C 0.650 176.474 175.800 0.041 0.000 1.061 137 F CA -1.105 56.889 58.000 -0.009 0.000 0.974 137 F CB 1.329 40.377 39.000 0.081 0.000 1.310 137 F HN -0.252 nan 8.300 nan 0.000 0.491 141 D N 0.635 121.095 120.400 0.101 0.000 2.144 141 D HA -0.127 3.978 4.640 -0.891 0.000 0.199 141 D C 1.869 178.148 176.300 -0.037 0.000 0.984 141 D CA 1.628 55.658 54.000 0.050 0.000 0.834 141 D CB -0.042 40.874 40.800 0.193 0.000 0.955 141 D HN 0.487 nan 8.370 nan 0.000 0.465 142 L N 0.603 121.917 121.223 0.151 0.000 2.056 142 L HA -0.188 3.617 4.340 -0.891 0.000 0.207 142 L C 2.593 179.502 176.870 0.065 0.000 1.078 142 L CA 1.257 56.233 54.840 0.228 0.000 0.749 142 L CB -0.144 42.077 42.059 0.270 0.000 0.901 142 L HN -0.058 nan 8.230 nan 0.000 0.433 143 Q N -0.420 119.399 119.800 0.032 0.000 2.124 143 Q HA -0.252 3.553 4.340 -0.891 0.000 0.202 143 Q C 2.157 178.122 176.000 -0.059 0.000 0.977 143 Q CA 1.752 57.548 55.803 -0.012 0.000 0.850 143 Q CB -0.184 28.553 28.738 -0.002 0.000 0.901 143 Q HN 0.663 nan 8.270 nan 0.000 0.429 144 A N 0.755 123.531 122.820 -0.073 0.000 1.892 144 A HA -0.292 3.493 4.320 -0.891 0.000 0.218 144 A C 1.732 179.215 177.584 -0.168 0.000 1.188 144 A CA 2.096 54.068 52.037 -0.108 0.000 0.631 144 A CB -1.003 17.935 19.000 -0.104 0.000 0.822 144 A HN 0.650 nan 8.150 nan 0.000 0.447 145 D N -1.110 119.134 120.400 -0.260 0.000 2.117 145 D HA -0.118 3.987 4.640 -0.891 0.000 0.198 145 D C 1.769 177.894 176.300 -0.293 0.000 0.982 145 D CA 1.077 54.900 54.000 -0.295 0.000 0.828 145 D CB -0.141 40.437 40.800 -0.370 0.000 0.967 145 D HN 0.247 nan 8.370 nan 0.000 0.464 146 L N 0.502 121.606 121.223 -0.197 0.000 2.079 146 L HA -0.154 3.651 4.340 -0.891 0.000 0.210 146 L C 1.651 178.292 176.870 -0.382 0.000 1.081 146 L CA 1.525 56.221 54.840 -0.239 0.000 0.752 146 L CB -0.398 41.609 42.059 -0.087 0.000 0.896 146 L HN 0.111 nan 8.230 nan 0.000 0.433 147 N N -1.989 116.561 118.700 -0.250 0.000 2.336 147 N HA -0.066 4.139 4.740 -0.891 0.000 0.177 147 N C 0.155 175.572 175.510 -0.155 0.000 1.018 147 N CA 0.630 53.577 53.050 -0.172 0.000 0.878 147 N CB -0.070 38.366 38.487 -0.084 0.000 0.997 147 N HN 0.396 nan 8.380 nan 0.000 0.433 148 H N 1.199 120.105 119.070 -0.273 0.000 2.786 148 H HA 0.229 4.251 4.556 -0.891 0.000 0.284 148 H C -0.573 174.622 175.328 -0.223 0.000 1.104 148 H CA -0.541 55.383 56.048 -0.206 0.000 1.339 148 H CB -0.270 29.406 29.762 -0.142 0.000 1.427 148 H HN 0.028 nan 8.280 nan 0.000 0.497 149 H N 2.850 121.698 119.070 -0.370 0.000 2.871 149 H HA 0.194 4.215 4.556 -0.893 0.000 0.355 149 H C 1.350 176.468 175.328 -0.350 0.000 1.092 149 H CA 1.828 57.715 56.048 -0.268 0.000 1.420 149 H CB 1.006 30.668 29.762 -0.167 0.000 1.400 149 H HN 1.090 nan 8.280 nan 0.000 0.604 150 G N 2.256 111.032 108.800 -0.039 0.000 2.175 150 G HA2 -0.328 3.097 3.960 -0.891 0.000 0.244 150 G HA3 -0.328 3.097 3.960 -0.891 0.000 0.244 150 G C 1.351 176.200 174.900 -0.086 0.000 0.982 150 G CA 0.538 45.606 45.100 -0.053 0.000 0.641 150 G HN 0.615 nan 8.290 nan 0.000 0.527 151 T N 0.505 114.959 114.554 -0.167 0.000 2.777 151 T HA 0.039 3.855 4.350 -0.891 0.000 0.266 151 T C 1.992 176.465 174.700 -0.377 0.000 1.040 151 T CA 1.778 63.687 62.100 -0.319 0.000 1.141 151 T CB -0.275 68.355 68.868 -0.396 0.000 0.868 151 T HN 0.294 nan 8.240 nan 0.000 0.444 152 F N 1.155 121.066 119.950 -0.066 0.000 2.186 152 F HA 0.102 4.105 4.527 -0.873 0.000 0.299 152 F C 2.082 177.924 175.800 0.069 0.000 1.090 152 F CA 0.497 58.509 58.000 0.020 0.000 1.307 152 F CB -0.776 38.212 39.000 -0.020 0.000 1.019 152 F HN 0.098 nan 8.300 nan 0.000 0.489 153 L N -0.735 120.600 121.223 0.186 0.000 2.056 153 L HA -0.211 3.595 4.340 -0.891 0.000 0.207 153 L C 2.537 179.462 176.870 0.091 0.000 1.078 153 L CA 1.173 56.086 54.840 0.122 0.000 0.749 153 L CB -0.649 41.453 42.059 0.071 0.000 0.901 153 L HN 0.106 nan 8.230 nan 0.000 0.433 154 Q N -0.528 119.286 119.800 0.023 0.000 2.084 154 Q HA -0.212 3.594 4.340 -0.891 0.000 0.202 154 Q C 2.239 178.276 176.000 0.062 0.000 0.978 154 Q CA 1.654 57.456 55.803 -0.003 0.000 0.844 154 Q CB -0.151 28.538 28.738 -0.082 0.000 0.898 154 Q HN 0.433 nan 8.270 nan 0.000 0.426 155 H N 0.157 119.302 119.070 0.125 0.000 2.353 155 H HA -0.132 3.889 4.556 -0.892 0.000 0.298 155 H C 1.865 177.309 175.328 0.193 0.000 1.103 155 H CA 1.720 57.879 56.048 0.185 0.000 1.293 155 H CB -0.132 29.818 29.762 0.313 0.000 1.372 155 H HN 0.540 nan 8.280 nan 0.000 0.501 156 E N 0.424 120.818 120.200 0.323 0.000 2.031 156 E HA -0.189 3.627 4.350 -0.891 0.000 0.193 156 E C 2.113 178.798 176.600 0.141 0.000 0.994 156 E CA 0.837 57.369 56.400 0.219 0.000 0.800 156 E CB 0.283 30.082 29.700 0.165 0.000 0.752 156 E HN 0.318 nan 8.360 nan 0.000 0.447 157 Q N 0.813 120.682 119.800 0.114 0.000 2.077 157 Q HA -0.196 3.609 4.340 -0.891 0.000 0.206 157 Q C 1.867 177.917 176.000 0.082 0.000 0.989 157 Q CA 1.593 57.443 55.803 0.078 0.000 0.853 157 Q CB -0.498 28.275 28.738 0.058 0.000 0.907 157 Q HN 0.400 nan 8.270 nan 0.000 0.418 158 D N -0.132 120.331 120.400 0.105 0.000 2.178 158 D HA -0.069 4.037 4.640 -0.891 0.000 0.201 158 D C 1.924 178.279 176.300 0.092 0.000 0.980 158 D CA 0.935 54.995 54.000 0.099 0.000 0.842 158 D CB -0.072 40.806 40.800 0.130 0.000 0.948 158 D HN 0.089 nan 8.370 nan 0.000 0.472 159 S N 0.125 115.891 115.700 0.110 0.000 2.371 159 S HA -0.025 3.910 4.470 -0.891 0.000 0.224 159 S C 1.331 175.969 174.600 0.062 0.000 1.029 159 S CA 0.974 59.226 58.200 0.086 0.000 0.978 159 S CB -0.325 62.939 63.200 0.107 0.000 0.833 159 S HN 0.558 nan 8.310 nan 0.000 0.466 160 E N 0.000 120.238 120.200 0.063 0.000 2.725 160 E HA 0.000 3.815 4.350 -0.891 0.000 0.291 160 E CA 0.000 56.427 56.400 0.045 0.000 0.976 160 E CB 0.000 29.725 29.700 0.042 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440