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 2pd8_1_B DATA FIRST_RESID 45 DATA SEQUENCE YDIMGYLIQI MNRPNPQVEL GPVDTSSALI LCDLKQKDTP IVYASEAFLY DATA SEQUENCE MTGYSNAEVL GRNCRFLQSP DGMVKPKSTR KYVDSNTINT MRKAIDRNAE DATA SEQUENCE VQVEVVNFKK NGQRFVNFLT MIPVRDETGE YRYSMGFQCE 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 45 Y HA 0.000 nan 4.550 nan 0.000 0.201 45 Y C 0.000 175.748 175.900 -0.253 0.000 1.272 45 Y CA 0.000 58.006 58.100 -0.156 0.000 1.940 45 Y CB 0.000 38.348 38.460 -0.187 0.000 1.050 46 D N 2.845 123.120 120.400 -0.208 0.000 2.688 46 D HA 0.169 4.807 4.640 -0.003 0.000 0.228 46 D C 1.010 176.958 176.300 -0.587 0.000 1.116 46 D CA 0.307 54.048 54.000 -0.431 0.000 1.023 46 D CB 0.095 40.569 40.800 -0.545 0.000 1.100 46 D HN 0.469 nan 8.370 nan 0.000 0.487 47 I N 1.193 121.578 120.570 -0.308 0.000 2.208 47 I HA -0.295 3.873 4.170 -0.003 0.000 0.245 47 I C 2.196 178.239 176.117 -0.123 0.000 1.097 47 I CA 1.085 62.266 61.300 -0.197 0.000 1.363 47 I CB -0.636 37.150 38.000 -0.357 0.000 1.051 47 I HN 0.454 nan 8.210 nan 0.000 0.413 48 M N 0.225 119.741 119.600 -0.139 0.000 2.117 48 M HA -0.121 4.357 4.480 -0.003 0.000 0.262 48 M C 2.367 178.620 176.300 -0.077 0.000 1.065 48 M CA 1.958 57.216 55.300 -0.070 0.000 1.114 48 M CB -0.941 31.621 32.600 -0.064 0.000 1.361 48 M HN 0.319 nan 8.290 nan 0.000 0.408 49 G N -0.521 108.165 108.800 -0.190 0.000 2.442 49 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.219 49 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.219 49 G C 1.068 175.926 174.900 -0.071 0.000 1.141 49 G CA 0.830 45.819 45.100 -0.186 0.000 0.763 49 G HN 0.347 nan 8.290 nan 0.000 0.554 50 Y N 0.420 120.730 120.300 0.016 0.000 2.263 50 Y HA 0.157 4.706 4.550 -0.002 0.000 0.292 50 Y C 2.733 178.679 175.900 0.077 0.000 1.130 50 Y CA 0.022 58.148 58.100 0.044 0.000 1.179 50 Y CB -0.652 37.815 38.460 0.011 0.000 0.998 50 Y HN 0.084 nan 8.280 nan 0.000 0.532 51 L N -0.762 120.589 121.223 0.212 0.000 2.083 51 L HA -0.214 4.124 4.340 -0.003 0.000 0.209 51 L C 2.189 179.141 176.870 0.136 0.000 1.083 51 L CA 1.268 56.227 54.840 0.198 0.000 0.752 51 L CB -0.549 41.607 42.059 0.162 0.000 0.899 51 L HN 0.184 nan 8.230 nan 0.000 0.433 52 I N -0.677 119.950 120.570 0.094 0.000 2.202 52 I HA -0.307 3.861 4.170 -0.003 0.000 0.242 52 I C 2.722 178.889 176.117 0.082 0.000 1.091 52 I CA 1.202 62.541 61.300 0.066 0.000 1.368 52 I CB -0.310 37.712 38.000 0.037 0.000 1.058 52 I HN 0.374 nan 8.210 nan 0.000 0.410 53 Q N 1.415 121.284 119.800 0.115 0.000 2.096 53 Q HA -0.237 4.101 4.340 -0.003 0.000 0.204 53 Q C 2.336 178.411 176.000 0.125 0.000 0.982 53 Q CA 1.943 57.824 55.803 0.129 0.000 0.850 53 Q CB -0.080 28.778 28.738 0.199 0.000 0.901 53 Q HN 0.523 nan 8.270 nan 0.000 0.422 54 I N 0.075 120.735 120.570 0.149 0.000 2.252 54 I HA -0.286 3.883 4.170 -0.003 0.000 0.245 54 I C 2.398 178.557 176.117 0.070 0.000 1.102 54 I CA 1.049 62.427 61.300 0.131 0.000 1.385 54 I CB -0.142 37.972 38.000 0.190 0.000 1.064 54 I HN 0.345 nan 8.210 nan 0.000 0.414 55 M N -0.242 119.392 119.600 0.056 0.000 2.394 55 M HA -0.103 4.375 4.480 -0.003 0.000 0.264 55 M C 1.084 177.400 176.300 0.027 0.000 1.073 55 M CA 1.189 56.503 55.300 0.022 0.000 1.111 55 M CB -0.235 32.376 32.600 0.018 0.000 1.401 55 M HN 0.237 nan 8.290 nan 0.000 0.448 56 N N 1.213 119.938 118.700 0.042 0.000 2.235 56 N HA 0.058 4.797 4.740 -0.003 0.000 0.209 56 N C -0.352 175.183 175.510 0.042 0.000 1.122 56 N CA -0.052 53.020 53.050 0.037 0.000 0.845 56 N CB 0.327 38.836 38.487 0.037 0.000 1.004 56 N HN 0.462 nan 8.380 nan 0.000 0.499 57 R N 1.779 122.309 120.500 0.050 0.000 2.401 57 R HA 0.172 4.510 4.340 -0.003 0.000 0.299 57 R C -1.541 174.783 176.300 0.041 0.000 1.064 57 R CA -0.868 55.266 56.100 0.056 0.000 1.000 57 R CB 0.231 30.576 30.300 0.075 0.000 0.973 57 R HN -0.080 nan 8.270 nan 0.000 0.438 58 P HA -0.191 nan 4.420 nan 0.000 0.216 58 P C -0.447 176.869 177.300 0.027 0.000 1.150 58 P CA 1.291 64.408 63.100 0.028 0.000 0.843 58 P CB 0.103 31.818 31.700 0.025 0.000 0.787 59 N N 0.333 119.054 118.700 0.034 0.000 2.818 59 N HA 0.222 4.960 4.740 -0.003 0.000 0.301 59 N C -2.468 173.062 175.510 0.032 0.000 1.821 59 N CA -1.274 51.794 53.050 0.031 0.000 0.930 59 N CB 0.539 39.045 38.487 0.032 0.000 1.263 59 N HN 0.308 nan 8.380 nan 0.000 0.487 60 P HA 0.063 nan 4.420 nan 0.000 0.266 60 P C 0.276 177.587 177.300 0.017 0.000 1.195 60 P CA 0.091 63.204 63.100 0.022 0.000 0.768 60 P CB 1.447 33.155 31.700 0.013 0.000 0.838 61 Q N 0.690 120.498 119.800 0.014 0.000 2.352 61 Q HA 0.213 4.551 4.340 -0.003 0.000 0.212 61 Q C 0.135 176.140 176.000 0.009 0.000 0.888 61 Q CA 0.263 56.073 55.803 0.011 0.000 0.934 61 Q CB 0.740 29.483 28.738 0.009 0.000 1.093 61 Q HN 0.277 nan 8.270 nan 0.000 0.523 62 V N 1.365 121.282 119.914 0.005 0.000 2.733 62 V HA 0.230 4.349 4.120 -0.003 0.000 0.306 62 V C -0.928 175.163 176.094 -0.005 0.000 1.084 62 V CA -0.852 61.450 62.300 0.005 0.000 0.905 62 V CB 2.518 34.337 31.823 -0.006 0.000 1.010 62 V HN -0.011 nan 8.190 nan 0.000 0.424 63 E N 2.585 122.789 120.200 0.006 0.000 2.259 63 E HA 0.317 4.666 4.350 -0.003 0.000 0.281 63 E C 0.213 176.803 176.600 -0.018 0.000 1.037 63 E CA -0.215 56.183 56.400 -0.005 0.000 0.854 63 E CB 1.534 31.240 29.700 0.010 0.000 1.051 63 E HN 0.529 nan 8.360 nan 0.000 0.409 64 L N 2.770 123.950 121.223 -0.072 0.000 2.537 64 L HA 0.362 4.700 4.340 -0.003 0.000 0.224 64 L C 0.749 177.554 176.870 -0.107 0.000 1.065 64 L CA 1.367 56.122 54.840 -0.142 0.000 0.860 64 L CB -0.191 41.682 42.059 -0.311 0.000 1.086 64 L HN 0.740 nan 8.230 nan 0.000 0.482 65 G N 0.105 108.860 108.800 -0.075 0.000 2.782 65 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.228 65 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.228 65 G C -2.417 172.442 174.900 -0.068 0.000 1.372 65 G CA -0.389 44.683 45.100 -0.047 0.000 0.862 65 G HN 0.243 nan 8.290 nan 0.000 0.547 66 P HA 0.470 nan 4.420 nan 0.000 0.269 66 P C 0.088 177.364 177.300 -0.040 0.000 1.209 66 P CA 0.535 63.617 63.100 -0.031 0.000 0.776 66 P CB 1.191 32.888 31.700 -0.005 0.000 0.876 67 V N -0.804 119.093 119.914 -0.029 0.000 3.007 67 V HA 0.795 4.913 4.120 -0.003 0.000 0.311 67 V C -0.783 175.363 176.094 0.086 0.000 1.120 67 V CA -0.950 61.356 62.300 0.011 0.000 0.980 67 V CB 2.127 33.903 31.823 -0.079 0.000 1.033 67 V HN 0.705 nan 8.190 nan 0.000 0.429 68 D N 0.015 120.492 120.400 0.128 0.000 2.812 68 D HA 0.401 5.039 4.640 -0.003 0.000 0.318 68 D C 0.645 177.035 176.300 0.151 0.000 1.234 68 D CA 0.255 54.327 54.000 0.120 0.000 0.989 68 D CB 0.959 41.807 40.800 0.080 0.000 1.442 68 D HN 0.718 nan 8.370 nan 0.000 0.537 69 T N -3.011 111.616 114.554 0.122 0.000 3.194 69 T HA 0.069 4.417 4.350 -0.003 0.000 0.251 69 T C 1.252 176.031 174.700 0.133 0.000 1.132 69 T CA 0.655 62.838 62.100 0.138 0.000 1.028 69 T CB -0.701 68.238 68.868 0.118 0.000 0.976 69 T HN 0.420 nan 8.240 nan 0.000 0.535 70 S N 0.876 116.646 115.700 0.116 0.000 2.558 70 S HA 0.156 4.625 4.470 -0.003 0.000 0.217 70 S C 1.038 175.711 174.600 0.121 0.000 0.975 70 S CA -0.154 58.108 58.200 0.103 0.000 0.912 70 S CB -0.386 62.862 63.200 0.080 0.000 0.776 70 S HN 0.691 nan 8.310 nan 0.000 0.526 71 S N 0.832 116.621 115.700 0.149 0.000 2.747 71 S HA 0.821 5.289 4.470 -0.003 0.000 0.300 71 S C -0.094 174.618 174.600 0.187 0.000 1.121 71 S CA -0.552 57.748 58.200 0.168 0.000 0.995 71 S CB 1.102 64.418 63.200 0.193 0.000 1.113 71 S HN 0.582 nan 8.310 nan 0.000 0.547 72 A N 0.995 123.933 122.820 0.197 0.000 2.396 72 A HA 0.583 4.901 4.320 -0.003 0.000 0.279 72 A C -0.367 177.330 177.584 0.187 0.000 1.165 72 A CA -0.490 51.685 52.037 0.230 0.000 0.824 72 A CB -1.237 17.905 19.000 0.236 0.000 1.100 72 A HN 1.262 nan 8.150 nan 0.000 0.516 73 L N 1.351 122.624 121.223 0.084 0.000 2.540 73 L HA 0.937 5.275 4.340 -0.003 0.000 0.256 73 L C -0.695 175.994 176.870 -0.303 0.000 1.001 73 L CA -0.901 53.847 54.840 -0.153 0.000 0.843 73 L CB 1.389 43.336 42.059 -0.187 0.000 1.436 73 L HN 0.772 nan 8.230 nan 0.000 0.410 74 I N -0.756 119.564 120.570 -0.416 0.000 2.913 74 I HA 0.818 4.986 4.170 -0.003 0.000 0.302 74 I C -1.915 174.023 176.117 -0.299 0.000 1.246 74 I CA -1.095 59.940 61.300 -0.441 0.000 1.010 74 I CB 2.438 40.014 38.000 -0.707 0.000 1.259 74 I HN 0.725 nan 8.210 nan 0.000 0.434 75 L N 4.387 125.485 121.223 -0.209 0.000 2.356 75 L HA 0.738 5.076 4.340 -0.003 0.000 0.277 75 L C -1.118 175.616 176.870 -0.227 0.000 0.996 75 L CA 0.121 54.819 54.840 -0.236 0.000 0.822 75 L CB 1.522 43.398 42.059 -0.305 0.000 1.256 75 L HN 0.894 nan 8.230 nan 0.000 0.413 76 C N 2.385 121.598 119.300 -0.144 0.000 2.493 76 C HA 0.498 4.956 4.460 -0.003 0.000 0.326 76 C C -0.454 174.580 174.990 0.072 0.000 1.200 76 C CA -0.830 58.149 59.018 -0.066 0.000 1.739 76 C CB 1.596 29.294 27.740 -0.070 0.000 2.300 76 C HN 0.723 nan 8.230 nan 0.000 0.500 77 D N 1.677 122.135 120.400 0.097 0.000 2.380 77 D HA 0.250 4.889 4.640 -0.003 0.000 0.230 77 D C 0.881 177.184 176.300 0.005 0.000 1.154 77 D CA -0.053 54.031 54.000 0.139 0.000 0.859 77 D CB 0.760 41.657 40.800 0.162 0.000 1.045 77 D HN 0.490 nan 8.370 nan 0.000 0.495 78 L N 2.815 124.001 121.223 -0.063 0.000 2.201 78 L HA -0.111 4.228 4.340 -0.003 0.000 0.212 78 L C 1.624 178.453 176.870 -0.067 0.000 1.105 78 L CA 0.872 55.670 54.840 -0.071 0.000 0.775 78 L CB -0.083 41.921 42.059 -0.091 0.000 0.913 78 L HN 0.088 nan 8.230 nan 0.000 0.440 79 K N 0.057 120.403 120.400 -0.091 0.000 2.469 79 K HA 0.167 4.486 4.320 -0.003 0.000 0.201 79 K C -0.136 176.448 176.600 -0.026 0.000 1.028 79 K CA 0.199 56.449 56.287 -0.062 0.000 1.170 79 K CB 0.125 32.574 32.500 -0.086 0.000 0.874 79 K HN 0.285 nan 8.250 nan 0.000 0.507 80 Q N -0.018 119.776 119.800 -0.011 0.000 2.387 80 Q HA 0.245 4.583 4.340 -0.003 0.000 0.273 80 Q C -0.842 175.161 176.000 0.004 0.000 1.089 80 Q CA -1.200 54.608 55.803 0.009 0.000 0.824 80 Q CB 1.975 30.733 28.738 0.032 0.000 1.367 80 Q HN -0.102 nan 8.270 nan 0.000 0.443 81 K N 1.445 121.850 120.400 0.008 0.000 2.466 81 K HA -0.147 4.171 4.320 -0.003 0.000 0.278 81 K C -0.446 176.158 176.600 0.006 0.000 1.048 81 K CA 0.789 57.080 56.287 0.006 0.000 1.088 81 K CB -0.020 32.485 32.500 0.008 0.000 0.884 81 K HN 0.609 nan 8.250 nan 0.000 0.478 82 D N 2.915 123.316 120.400 0.002 0.000 2.800 82 D HA -0.208 4.431 4.640 -0.003 0.000 0.232 82 D C -0.773 175.528 176.300 0.002 0.000 1.137 82 D CA 1.614 55.616 54.000 0.003 0.000 0.718 82 D CB -1.580 39.225 40.800 0.010 0.000 1.084 82 D HN 0.913 nan 8.370 nan 0.000 0.432 83 T N -0.723 113.828 114.554 -0.005 0.000 3.078 83 T HA -0.200 4.149 4.350 -0.003 0.000 0.442 83 T C -2.185 172.512 174.700 -0.004 0.000 0.774 83 T CA 0.420 62.515 62.100 -0.009 0.000 2.261 83 T CB -0.194 68.659 68.868 -0.024 0.000 1.629 83 T HN 0.375 nan 8.240 nan 0.000 0.552 84 P HA 0.307 nan 4.420 nan 0.000 0.274 84 P C 0.539 177.832 177.300 -0.011 0.000 1.231 84 P CA -0.555 62.551 63.100 0.009 0.000 0.790 84 P CB 0.632 32.345 31.700 0.021 0.000 0.951 85 I N 2.196 122.752 120.570 -0.025 0.000 2.556 85 I HA -0.037 4.131 4.170 -0.003 0.000 0.284 85 I C 1.697 177.772 176.117 -0.070 0.000 1.114 85 I CA 0.048 61.301 61.300 -0.079 0.000 1.418 85 I CB 0.844 38.791 38.000 -0.087 0.000 1.394 85 I HN 0.211 nan 8.210 nan 0.000 0.552 86 V N 3.946 123.778 119.914 -0.136 0.000 3.605 86 V HA 0.283 4.401 4.120 -0.003 0.000 0.284 86 V C -0.240 175.786 176.094 -0.112 0.000 1.386 86 V CA -0.097 62.123 62.300 -0.133 0.000 1.053 86 V CB -0.465 31.181 31.823 -0.294 0.000 0.857 86 V HN 0.722 nan 8.190 nan 0.000 0.436 87 Y N -0.015 120.111 120.300 -0.289 0.000 2.521 87 Y HA 0.745 5.293 4.550 -0.003 0.000 0.328 87 Y C -1.166 174.602 175.900 -0.220 0.000 1.151 87 Y CA -0.390 57.586 58.100 -0.208 0.000 1.054 87 Y CB 1.349 39.661 38.460 -0.247 0.000 1.338 87 Y HN 0.228 nan 8.280 nan 0.000 0.453 88 A N 3.601 125.733 122.820 -1.146 0.000 2.427 88 A HA 0.665 4.983 4.320 -0.003 0.000 0.298 88 A C -0.789 176.219 177.584 -0.959 0.000 1.036 88 A CA -0.236 51.275 52.037 -0.877 0.000 0.701 88 A CB 1.032 19.786 19.000 -0.409 0.000 1.250 88 A HN 1.212 nan 8.150 nan 0.000 0.412 89 S N 1.307 116.703 115.700 -0.507 0.000 2.614 89 S HA 0.228 4.697 4.470 -0.003 0.000 0.265 89 S C 0.608 175.225 174.600 0.028 0.000 1.303 89 S CA 0.180 58.302 58.200 -0.130 0.000 1.000 89 S CB 0.638 63.905 63.200 0.113 0.000 0.935 89 S HN 0.694 nan 8.310 nan 0.000 0.551 90 E N 1.151 121.395 120.200 0.072 0.000 2.153 90 E HA -0.152 4.196 4.350 -0.003 0.000 0.194 90 E C 2.277 178.968 176.600 0.151 0.000 0.988 90 E CA 1.213 57.669 56.400 0.095 0.000 0.811 90 E CB -0.465 29.275 29.700 0.066 0.000 0.746 90 E HN 0.831 nan 8.360 nan 0.000 0.466 91 A N 0.978 123.896 122.820 0.162 0.000 1.972 91 A HA -0.182 4.136 4.320 -0.003 0.000 0.219 91 A C 1.920 179.621 177.584 0.195 0.000 1.169 91 A CA 0.986 53.139 52.037 0.194 0.000 0.635 91 A CB -0.611 18.492 19.000 0.171 0.000 0.810 91 A HN 0.347 nan 8.150 nan 0.000 0.446 92 F N 0.544 120.524 119.950 0.049 0.000 2.128 92 F HA -0.073 4.452 4.527 -0.003 0.000 0.295 92 F C 1.858 177.698 175.800 0.065 0.000 1.100 92 F CA 1.586 59.604 58.000 0.031 0.000 1.260 92 F CB -0.262 38.729 39.000 -0.016 0.000 1.009 92 F HN 0.133 nan 8.300 nan 0.000 0.476 93 L N -0.719 120.614 121.223 0.182 0.000 2.012 93 L HA -0.268 4.070 4.340 -0.003 0.000 0.210 93 L C 2.475 179.375 176.870 0.051 0.000 1.073 93 L CA 2.070 56.975 54.840 0.108 0.000 0.748 93 L CB -1.233 40.934 42.059 0.179 0.000 0.891 93 L HN 0.291 nan 8.230 nan 0.000 0.431 94 Y N 0.236 120.512 120.300 -0.041 0.000 2.165 94 Y HA -0.352 4.196 4.550 -0.003 0.000 0.286 94 Y C 2.803 178.629 175.900 -0.124 0.000 1.155 94 Y CA 1.783 59.846 58.100 -0.062 0.000 1.164 94 Y CB 0.031 38.470 38.460 -0.035 0.000 0.978 94 Y HN 0.104 nan 8.280 nan 0.000 0.513 95 M N -0.053 119.372 119.600 -0.291 0.000 2.117 95 M HA -0.185 4.294 4.480 -0.003 0.000 0.262 95 M C 2.088 178.099 176.300 -0.482 0.000 1.065 95 M CA 2.453 57.469 55.300 -0.474 0.000 1.114 95 M CB -0.321 32.060 32.600 -0.365 0.000 1.361 95 M HN 0.426 nan 8.290 nan 0.000 0.408 96 T N -3.359 110.960 114.554 -0.393 0.000 3.043 96 T HA 0.259 4.607 4.350 -0.003 0.000 0.263 96 T C 1.526 176.193 174.700 -0.055 0.000 1.094 96 T CA 0.961 62.953 62.100 -0.181 0.000 1.127 96 T CB -0.089 68.665 68.868 -0.189 0.000 0.905 96 T HN 0.702 nan 8.240 nan 0.000 0.490 97 G N 0.153 108.884 108.800 -0.116 0.000 2.175 97 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.244 97 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.244 97 G C -0.082 174.724 174.900 -0.157 0.000 0.982 97 G CA 0.107 45.119 45.100 -0.147 0.000 0.641 97 G HN 0.628 nan 8.290 nan 0.000 0.527 98 Y N 1.774 122.079 120.300 0.008 0.000 2.354 98 Y HA 0.577 5.125 4.550 -0.003 0.000 0.322 98 Y C 1.257 177.188 175.900 0.052 0.000 1.253 98 Y CA 0.050 58.179 58.100 0.048 0.000 1.272 98 Y CB 1.367 39.897 38.460 0.115 0.000 1.255 98 Y HN 0.354 nan 8.280 nan 0.000 0.500 99 S N -0.150 115.680 115.700 0.216 0.000 2.738 99 S HA 0.252 4.721 4.470 -0.003 0.000 0.284 99 S C 0.725 175.405 174.600 0.134 0.000 1.146 99 S CA -0.814 57.467 58.200 0.136 0.000 0.997 99 S CB 1.044 64.294 63.200 0.083 0.000 1.081 99 S HN 0.717 nan 8.310 nan 0.000 0.553 100 N N 0.799 119.552 118.700 0.089 0.000 2.142 100 N HA -0.068 4.670 4.740 -0.003 0.000 0.186 100 N C 1.935 177.471 175.510 0.042 0.000 1.023 100 N CA 1.517 54.604 53.050 0.062 0.000 0.852 100 N CB -0.962 37.550 38.487 0.041 0.000 0.998 100 N HN 0.799 nan 8.380 nan 0.000 0.424 101 A N 1.067 123.910 122.820 0.038 0.000 1.972 101 A HA -0.125 4.193 4.320 -0.003 0.000 0.219 101 A C 1.914 179.500 177.584 0.002 0.000 1.169 101 A CA 1.306 53.356 52.037 0.021 0.000 0.635 101 A CB -0.333 18.680 19.000 0.022 0.000 0.810 101 A HN 0.396 nan 8.150 nan 0.000 0.446 102 E N -0.616 119.594 120.200 0.017 0.000 2.371 102 E HA -0.017 4.332 4.350 -0.003 0.000 0.194 102 E C 1.789 178.280 176.600 -0.181 0.000 1.012 102 E CA 1.007 57.388 56.400 -0.031 0.000 0.860 102 E CB 0.087 29.849 29.700 0.102 0.000 0.811 102 E HN 0.666 nan 8.360 nan 0.000 0.502 103 V N -1.847 118.017 119.914 -0.084 0.000 3.048 103 V HA 0.105 4.224 4.120 -0.003 0.000 0.241 103 V C 0.753 176.823 176.094 -0.040 0.000 1.129 103 V CA -0.275 61.969 62.300 -0.093 0.000 1.128 103 V CB -0.150 31.783 31.823 0.184 0.000 0.849 103 V HN -0.039 nan 8.190 nan 0.000 0.475 104 L N 2.832 124.044 121.223 -0.018 0.000 2.559 104 L HA 0.505 4.843 4.340 -0.003 0.000 0.282 104 L C 1.621 178.484 176.870 -0.011 0.000 1.232 104 L CA 1.958 56.792 54.840 -0.011 0.000 0.885 104 L CB -0.312 41.753 42.059 0.010 0.000 1.131 104 L HN 0.726 nan 8.230 nan 0.000 0.498 105 G N 2.544 111.346 108.800 0.003 0.000 2.184 105 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.264 105 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.264 105 G C 0.590 175.493 174.900 0.004 0.000 0.975 105 G CA 0.334 45.440 45.100 0.009 0.000 0.642 105 G HN 0.562 nan 8.290 nan 0.000 0.536 106 R N -0.094 120.408 120.500 0.004 0.000 2.787 106 R HA 0.465 4.803 4.340 -0.003 0.000 0.271 106 R C -0.148 176.207 176.300 0.092 0.000 0.993 106 R CA -0.899 55.218 56.100 0.027 0.000 0.993 106 R CB 0.817 31.091 30.300 -0.043 0.000 1.155 106 R HN 0.161 nan 8.270 nan 0.000 0.486 107 N N 0.907 119.673 118.700 0.109 0.000 2.488 107 N HA -0.006 4.732 4.740 -0.003 0.000 0.274 107 N C 0.425 176.035 175.510 0.167 0.000 1.111 107 N CA -0.191 52.913 53.050 0.091 0.000 0.974 107 N CB 0.985 39.506 38.487 0.056 0.000 1.089 107 N HN 0.602 nan 8.380 nan 0.000 0.465 108 C N 2.979 122.317 119.300 0.063 0.000 2.402 108 C HA -0.105 4.353 4.460 -0.003 0.000 0.301 108 C C 2.286 177.115 174.990 -0.268 0.000 1.455 108 C CA 0.320 59.286 59.018 -0.086 0.000 1.787 108 C CB -1.685 25.980 27.740 -0.125 0.000 1.726 108 C HN 0.777 nan 8.230 nan 0.000 0.565 109 R N 1.835 122.286 120.500 -0.082 0.000 2.293 109 R HA -0.156 4.182 4.340 -0.003 0.000 0.219 109 R C 1.757 178.013 176.300 -0.075 0.000 1.091 109 R CA 1.790 57.842 56.100 -0.080 0.000 1.004 109 R CB -0.975 29.322 30.300 -0.006 0.000 0.865 109 R HN 0.585 nan 8.270 nan 0.000 0.469 110 F N 0.220 120.166 119.950 -0.008 0.000 2.333 110 F HA 0.064 4.589 4.527 -0.004 0.000 0.300 110 F C 1.388 177.205 175.800 0.029 0.000 1.083 110 F CA 0.503 58.497 58.000 -0.011 0.000 1.395 110 F CB -0.340 38.613 39.000 -0.079 0.000 1.056 110 F HN -0.082 nan 8.300 nan 0.000 0.529 111 L N 0.194 121.012 121.223 -0.676 0.000 2.551 111 L HA -0.051 4.288 4.340 -0.003 0.000 0.228 111 L C 1.962 178.828 176.870 -0.006 0.000 1.153 111 L CA 0.682 55.322 54.840 -0.333 0.000 0.851 111 L CB -0.698 41.095 42.059 -0.444 0.000 0.959 111 L HN 0.278 nan 8.230 nan 0.000 0.451 112 Q N -1.169 118.647 119.800 0.026 0.000 2.444 112 Q HA 0.046 4.384 4.340 -0.003 0.000 0.206 112 Q C 0.497 176.714 176.000 0.362 0.000 0.948 112 Q CA 0.060 55.954 55.803 0.152 0.000 0.946 112 Q CB 0.469 29.245 28.738 0.063 0.000 1.027 112 Q HN 0.195 nan 8.270 nan 0.000 0.513 113 S N -0.334 115.555 115.700 0.314 0.000 2.536 113 S HA 0.324 4.792 4.470 -0.003 0.000 0.287 113 S C -2.204 172.366 174.600 -0.051 0.000 1.101 113 S CA -1.931 56.334 58.200 0.108 0.000 0.950 113 S CB 1.290 64.543 63.200 0.088 0.000 1.056 113 S HN -0.120 nan 8.310 nan 0.000 0.481 114 P HA -0.019 nan 4.420 nan 0.000 0.230 114 P C 0.098 177.359 177.300 -0.065 0.000 1.158 114 P CA 1.002 63.839 63.100 -0.438 0.000 0.769 114 P CB -0.149 31.082 31.700 -0.782 0.000 0.807 115 D N -2.342 118.049 120.400 -0.015 0.000 2.398 115 D HA 0.192 4.830 4.640 -0.003 0.000 0.210 115 D C 1.375 177.764 176.300 0.149 0.000 1.094 115 D CA 0.113 54.147 54.000 0.057 0.000 0.839 115 D CB -0.873 39.942 40.800 0.025 0.000 0.963 115 D HN 0.123 nan 8.370 nan 0.000 0.506 116 G N 0.684 109.622 108.800 0.230 0.000 2.168 116 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.257 116 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.257 116 G C -0.038 174.991 174.900 0.216 0.000 0.997 116 G CA 0.468 45.768 45.100 0.333 0.000 0.708 116 G HN 0.271 nan 8.290 nan 0.000 0.520 117 M N 0.488 120.174 119.600 0.142 0.000 2.044 117 M HA 0.553 5.031 4.480 -0.003 0.000 0.333 117 M C -0.424 175.926 176.300 0.084 0.000 1.004 117 M CA -0.649 54.708 55.300 0.096 0.000 0.954 117 M CB 1.372 34.008 32.600 0.059 0.000 1.468 117 M HN -0.025 nan 8.290 nan 0.000 0.414 118 V N 4.412 124.381 119.914 0.090 0.000 2.488 118 V HA 0.376 4.494 4.120 -0.003 0.000 0.293 118 V C -0.094 176.031 176.094 0.050 0.000 1.027 118 V CA -1.057 61.283 62.300 0.066 0.000 0.862 118 V CB 2.088 33.956 31.823 0.076 0.000 1.008 118 V HN 0.595 nan 8.190 nan 0.000 0.428 119 K N 4.569 124.987 120.400 0.029 0.000 2.185 119 K HA 0.488 4.806 4.320 -0.003 0.000 0.271 119 K C -2.594 174.015 176.600 0.015 0.000 1.013 119 K CA -2.365 53.934 56.287 0.021 0.000 0.943 119 K CB 1.179 33.686 32.500 0.012 0.000 0.998 119 K HN 0.295 nan 8.250 nan 0.000 0.468 120 P HA 0.011 nan 4.420 nan 0.000 0.266 120 P C -0.183 177.118 177.300 0.002 0.000 1.195 120 P CA 0.277 63.382 63.100 0.008 0.000 0.768 120 P CB 0.436 32.141 31.700 0.008 0.000 0.838 121 K N -1.434 118.964 120.400 -0.002 0.000 3.547 121 K HA -0.145 4.173 4.320 -0.003 0.000 0.309 121 K C 0.329 176.925 176.600 -0.008 0.000 1.324 121 K CA 1.141 57.425 56.287 -0.006 0.000 0.988 121 K CB -2.688 29.809 32.500 -0.005 0.000 1.261 121 K HN 0.704 nan 8.250 nan 0.000 0.444 122 S N 0.650 116.346 115.700 -0.007 0.000 2.603 122 S HA 0.334 4.803 4.470 -0.003 0.000 0.268 122 S C 0.273 174.861 174.600 -0.020 0.000 1.317 122 S CA -0.311 57.881 58.200 -0.013 0.000 1.012 122 S CB 1.438 64.631 63.200 -0.012 0.000 0.926 122 S HN 0.138 nan 8.310 nan 0.000 0.539 123 T N 3.298 117.835 114.554 -0.029 0.000 2.739 123 T HA 0.313 4.661 4.350 -0.003 0.000 0.298 123 T C 0.110 174.776 174.700 -0.056 0.000 0.929 123 T CA -0.381 61.697 62.100 -0.037 0.000 1.014 123 T CB -0.114 68.730 68.868 -0.040 0.000 0.914 123 T HN 0.490 nan 8.240 nan 0.000 0.509 124 R N 3.072 123.544 120.500 -0.047 0.000 2.537 124 R HA 0.107 4.445 4.340 -0.003 0.000 0.280 124 R C 1.809 178.033 176.300 -0.127 0.000 1.058 124 R CA -0.164 55.897 56.100 -0.064 0.000 1.057 124 R CB 0.446 30.741 30.300 -0.007 0.000 0.973 124 R HN 0.515 nan 8.270 nan 0.000 0.438 125 K N 2.048 122.279 120.400 -0.281 0.000 2.379 125 K HA -0.021 4.297 4.320 -0.003 0.000 0.194 125 K C 0.046 176.358 176.600 -0.481 0.000 1.031 125 K CA 1.142 57.160 56.287 -0.448 0.000 1.037 125 K CB 0.494 32.587 32.500 -0.679 0.000 0.824 125 K HN 0.541 nan 8.250 nan 0.000 0.516 126 Y N 0.662 121.004 120.300 0.070 0.000 2.527 126 Y HA 0.296 4.846 4.550 -0.000 0.000 0.247 126 Y C 0.390 176.352 175.900 0.103 0.000 1.138 126 Y CA -0.898 57.279 58.100 0.129 0.000 1.228 126 Y CB 0.978 39.609 38.460 0.285 0.000 1.252 126 Y HN -0.273 nan 8.280 nan 0.000 0.531 127 V N 0.569 120.572 119.914 0.150 0.000 2.680 127 V HA 0.178 4.296 4.120 -0.003 0.000 0.309 127 V C -0.296 175.817 176.094 0.033 0.000 1.052 127 V CA -1.453 60.894 62.300 0.079 0.000 0.908 127 V CB 2.187 34.047 31.823 0.061 0.000 1.001 127 V HN 0.023 nan 8.190 nan 0.000 0.431 128 D N 2.401 122.812 120.400 0.018 0.000 2.389 128 D HA 0.022 4.660 4.640 -0.003 0.000 0.263 128 D C 1.244 177.544 176.300 0.001 0.000 1.255 128 D CA 0.452 54.457 54.000 0.008 0.000 0.914 128 D CB 1.377 42.180 40.800 0.005 0.000 1.116 128 D HN 0.545 nan 8.370 nan 0.000 0.502 129 S N 3.698 119.397 115.700 -0.003 0.000 2.387 129 S HA -0.262 4.206 4.470 -0.003 0.000 0.230 129 S C 1.644 176.240 174.600 -0.007 0.000 1.035 129 S CA 1.444 59.639 58.200 -0.007 0.000 1.014 129 S CB -0.188 63.006 63.200 -0.010 0.000 0.836 129 S HN 0.662 nan 8.310 nan 0.000 0.466 130 N N 0.858 119.555 118.700 -0.005 0.000 2.084 130 N HA -0.103 4.635 4.740 -0.003 0.000 0.190 130 N C 1.642 177.149 175.510 -0.006 0.000 1.030 130 N CA 2.056 55.103 53.050 -0.005 0.000 0.849 130 N CB -0.595 37.891 38.487 -0.002 0.000 1.012 130 N HN 0.273 nan 8.380 nan 0.000 0.423 131 T N 0.860 115.411 114.554 -0.005 0.000 2.635 131 T HA -0.129 4.219 4.350 -0.003 0.000 0.267 131 T C 1.898 176.590 174.700 -0.013 0.000 1.040 131 T CA 1.652 63.748 62.100 -0.007 0.000 1.156 131 T CB -0.424 68.440 68.868 -0.007 0.000 0.863 131 T HN 0.253 nan 8.240 nan 0.000 0.430 132 I N 1.440 122.002 120.570 -0.014 0.000 2.264 132 I HA -0.188 3.981 4.170 -0.003 0.000 0.248 132 I C 2.538 178.645 176.117 -0.018 0.000 1.111 132 I CA 1.186 62.475 61.300 -0.018 0.000 1.382 132 I CB -0.447 37.544 38.000 -0.014 0.000 1.060 132 I HN 0.230 nan 8.210 nan 0.000 0.418 133 N N 0.508 119.199 118.700 -0.015 0.000 2.216 133 N HA -0.141 4.598 4.740 -0.003 0.000 0.183 133 N C 1.724 177.224 175.510 -0.017 0.000 1.017 133 N CA 1.687 54.728 53.050 -0.015 0.000 0.861 133 N CB -0.065 38.415 38.487 -0.012 0.000 0.986 133 N HN 0.142 nan 8.380 nan 0.000 0.428 134 T N 0.633 115.178 114.554 -0.015 0.000 2.708 134 T HA -0.117 4.232 4.350 -0.003 0.000 0.266 134 T C 1.904 176.590 174.700 -0.023 0.000 1.037 134 T CA 1.394 63.484 62.100 -0.016 0.000 1.146 134 T CB -0.190 68.671 68.868 -0.012 0.000 0.865 134 T HN 0.252 nan 8.240 nan 0.000 0.435 135 M N 0.555 120.139 119.600 -0.026 0.000 2.065 135 M HA -0.133 4.346 4.480 -0.003 0.000 0.259 135 M C 2.576 178.854 176.300 -0.037 0.000 1.071 135 M CA 1.731 57.010 55.300 -0.035 0.000 1.109 135 M CB -0.492 32.085 32.600 -0.038 0.000 1.313 135 M HN 0.127 nan 8.290 nan 0.000 0.408 136 R N 0.990 121.472 120.500 -0.031 0.000 2.113 136 R HA -0.204 4.134 4.340 -0.003 0.000 0.244 136 R C 1.986 178.267 176.300 -0.031 0.000 1.142 136 R CA 1.945 58.027 56.100 -0.030 0.000 0.953 136 R CB -0.156 30.130 30.300 -0.023 0.000 0.860 136 R HN 0.343 nan 8.270 nan 0.000 0.438 137 K N -0.327 120.057 120.400 -0.028 0.000 2.097 137 K HA -0.047 4.272 4.320 -0.003 0.000 0.205 137 K C 2.169 178.747 176.600 -0.036 0.000 1.050 137 K CA 1.112 57.383 56.287 -0.028 0.000 0.938 137 K CB -0.100 32.387 32.500 -0.021 0.000 0.718 137 K HN 0.274 nan 8.250 nan 0.000 0.442 138 A N 1.790 124.586 122.820 -0.040 0.000 1.877 138 A HA -0.163 4.156 4.320 -0.003 0.000 0.216 138 A C 2.138 179.679 177.584 -0.071 0.000 1.186 138 A CA 1.331 53.337 52.037 -0.051 0.000 0.620 138 A CB -0.645 18.326 19.000 -0.048 0.000 0.822 138 A HN 0.161 nan 8.150 nan 0.000 0.443 139 I N -0.069 120.460 120.570 -0.068 0.000 2.163 139 I HA -0.267 3.901 4.170 -0.003 0.000 0.243 139 I C 1.826 177.896 176.117 -0.079 0.000 1.085 139 I CA 1.644 62.896 61.300 -0.081 0.000 1.347 139 I CB -0.564 37.396 38.000 -0.066 0.000 1.044 139 I HN 0.240 nan 8.210 nan 0.000 0.408 140 D N 0.785 121.150 120.400 -0.057 0.000 2.182 140 D HA -0.149 4.489 4.640 -0.003 0.000 0.201 140 D C 1.973 178.243 176.300 -0.051 0.000 0.986 140 D CA 1.190 55.161 54.000 -0.047 0.000 0.847 140 D CB -0.147 40.633 40.800 -0.033 0.000 0.942 140 D HN 0.338 nan 8.370 nan 0.000 0.467 141 R N 0.087 120.551 120.500 -0.059 0.000 2.393 141 R HA 0.141 4.480 4.340 -0.003 0.000 0.244 141 R C -0.086 176.156 176.300 -0.098 0.000 0.920 141 R CA -0.203 55.864 56.100 -0.056 0.000 1.076 141 R CB 0.176 30.452 30.300 -0.040 0.000 1.119 141 R HN -0.057 nan 8.270 nan 0.000 0.524 142 N N 0.569 119.172 118.700 -0.161 0.000 2.727 142 N HA -0.181 4.558 4.740 -0.003 0.000 0.249 142 N C -1.046 174.289 175.510 -0.292 0.000 1.048 142 N CA 1.238 54.088 53.050 -0.332 0.000 0.714 142 N CB -1.001 37.187 38.487 -0.499 0.000 0.959 142 N HN 0.379 nan 8.380 nan 0.000 0.544 143 A N 0.117 122.838 122.820 -0.166 0.000 2.304 143 A HA 0.483 4.801 4.320 -0.003 0.000 0.323 143 A C 0.412 177.940 177.584 -0.093 0.000 1.195 143 A CA -0.640 51.333 52.037 -0.107 0.000 0.826 143 A CB 1.016 19.980 19.000 -0.061 0.000 1.184 143 A HN 0.236 nan 8.150 nan 0.000 0.496 144 E N 0.304 120.463 120.200 -0.068 0.000 2.437 144 E HA 0.298 4.646 4.350 -0.003 0.000 0.263 144 E C -0.605 175.974 176.600 -0.036 0.000 1.030 144 E CA 0.243 56.616 56.400 -0.045 0.000 0.934 144 E CB 1.117 30.806 29.700 -0.019 0.000 0.943 144 E HN 0.437 nan 8.360 nan 0.000 0.444 145 V N 2.133 122.026 119.914 -0.035 0.000 2.969 145 V HA 0.263 4.382 4.120 -0.003 0.000 0.304 145 V C -1.727 174.340 176.094 -0.045 0.000 1.192 145 V CA -0.497 61.784 62.300 -0.033 0.000 0.962 145 V CB 2.174 33.975 31.823 -0.036 0.000 1.045 145 V HN 0.764 nan 8.190 nan 0.000 0.428 146 Q N 3.679 123.455 119.800 -0.040 0.000 2.305 146 Q HA 0.813 5.151 4.340 -0.003 0.000 0.271 146 Q C -1.598 174.392 176.000 -0.017 0.000 1.046 146 Q CA -0.489 55.267 55.803 -0.079 0.000 0.798 146 Q CB 2.291 30.988 28.738 -0.069 0.000 1.286 146 Q HN 1.168 nan 8.270 nan 0.000 0.435 147 V N -0.330 119.564 119.914 -0.032 0.000 3.202 147 V HA 0.651 4.769 4.120 -0.003 0.000 0.306 147 V C -1.399 174.758 176.094 0.105 0.000 1.283 147 V CA -0.945 61.382 62.300 0.044 0.000 1.065 147 V CB 2.352 34.180 31.823 0.008 0.000 1.079 147 V HN 0.831 nan 8.190 nan 0.000 0.448 148 E N 0.468 120.737 120.200 0.114 0.000 2.145 148 E HA 0.653 5.002 4.350 -0.003 0.000 0.262 148 E C -1.517 175.101 176.600 0.030 0.000 0.883 148 E CA -0.454 56.021 56.400 0.125 0.000 0.748 148 E CB 2.313 32.085 29.700 0.120 0.000 1.140 148 E HN 0.673 nan 8.360 nan 0.000 0.417 149 V N 3.818 123.725 119.914 -0.012 0.000 2.735 149 V HA 0.329 4.447 4.120 -0.003 0.000 0.310 149 V C -0.566 175.418 176.094 -0.183 0.000 1.061 149 V CA -0.733 61.522 62.300 -0.076 0.000 0.913 149 V CB 2.051 33.829 31.823 -0.076 0.000 1.005 149 V HN 0.396 nan 8.190 nan 0.000 0.428 150 V N 7.363 127.151 119.914 -0.210 0.000 2.521 150 V HA 0.323 4.442 4.120 -0.003 0.000 0.286 150 V C 0.412 176.166 176.094 -0.567 0.000 1.034 150 V CA 0.256 62.320 62.300 -0.393 0.000 1.045 150 V CB 0.250 31.906 31.823 -0.279 0.000 0.974 150 V HN 0.988 nan 8.190 nan 0.000 0.480 151 N N 3.000 121.100 118.700 -1.000 0.000 2.509 151 N HA 0.720 5.458 4.740 -0.003 0.000 0.280 151 N C -1.630 173.077 175.510 -1.338 0.000 1.306 151 N CA -0.701 51.752 53.050 -0.994 0.000 0.782 151 N CB 2.295 40.200 38.487 -0.970 0.000 1.493 151 N HN 0.435 nan 8.380 nan 0.000 0.498 152 F N 0.770 120.566 119.950 -0.256 0.000 2.556 152 F HA 0.435 4.960 4.527 -0.003 0.000 0.314 152 F C 0.228 176.201 175.800 0.288 0.000 1.106 152 F CA -0.881 57.131 58.000 0.020 0.000 0.911 152 F CB 1.572 40.589 39.000 0.027 0.000 1.190 152 F HN 0.057 nan 8.300 nan 0.000 0.448 153 K N 1.441 122.137 120.400 0.492 0.000 2.120 153 K HA 0.180 4.498 4.320 -0.003 0.000 0.245 153 K C 1.094 177.793 176.600 0.164 0.000 1.024 153 K CA -0.771 55.710 56.287 0.323 0.000 0.906 153 K CB 0.996 33.561 32.500 0.108 0.000 1.051 153 K HN 0.632 nan 8.250 nan 0.000 0.491 154 K N 1.767 122.038 120.400 -0.215 0.000 2.127 154 K HA -0.248 4.071 4.320 -0.003 0.000 0.208 154 K C 1.248 177.732 176.600 -0.193 0.000 1.047 154 K CA 2.255 58.192 56.287 -0.583 0.000 0.927 154 K CB -0.194 31.688 32.500 -1.031 0.000 0.716 154 K HN 0.713 nan 8.250 nan 0.000 0.450 155 N N -1.546 117.088 118.700 -0.110 0.000 2.461 155 N HA 0.003 4.741 4.740 -0.003 0.000 0.188 155 N C 0.935 176.450 175.510 0.007 0.000 1.134 155 N CA 0.473 53.493 53.050 -0.051 0.000 0.878 155 N CB 0.415 38.873 38.487 -0.049 0.000 0.972 155 N HN 0.314 nan 8.380 nan 0.000 0.456 156 G N 0.621 109.460 108.800 0.065 0.000 2.195 156 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.246 156 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.246 156 G C -0.123 174.902 174.900 0.209 0.000 0.984 156 G CA 0.121 45.286 45.100 0.107 0.000 0.633 156 G HN 0.599 nan 8.290 nan 0.000 0.525 157 Q N 1.152 121.053 119.800 0.168 0.000 2.255 157 Q HA 0.239 4.577 4.340 -0.003 0.000 0.280 157 Q C 0.823 176.976 176.000 0.256 0.000 1.068 157 Q CA -0.211 55.694 55.803 0.170 0.000 0.911 157 Q CB 0.304 29.095 28.738 0.089 0.000 1.157 157 Q HN 0.589 nan 8.270 nan 0.000 0.380 158 R N 4.203 124.813 120.500 0.183 0.000 2.490 158 R HA 0.338 4.676 4.340 -0.003 0.000 0.280 158 R C -1.064 175.221 176.300 -0.026 0.000 1.077 158 R CA -0.004 56.030 56.100 -0.111 0.000 1.065 158 R CB 0.385 30.623 30.300 -0.103 0.000 1.003 158 R HN 0.554 nan 8.270 nan 0.000 0.470 159 F N 0.252 120.013 119.950 -0.316 0.000 2.678 159 F HA 0.412 4.938 4.527 -0.002 0.000 0.308 159 F C -1.773 173.908 175.800 -0.198 0.000 1.118 159 F CA -1.322 56.560 58.000 -0.196 0.000 0.959 159 F CB 0.850 39.765 39.000 -0.141 0.000 1.305 159 F HN 0.084 nan 8.300 nan 0.000 0.443 160 V N 2.725 122.650 119.914 0.017 0.000 2.461 160 V HA 0.289 4.407 4.120 -0.003 0.000 0.275 160 V C -0.459 175.718 176.094 0.139 0.000 1.047 160 V CA -0.433 61.841 62.300 -0.043 0.000 0.955 160 V CB 1.070 32.898 31.823 0.009 0.000 0.988 160 V HN 0.741 nan 8.190 nan 0.000 0.471 161 N N 4.190 122.904 118.700 0.024 0.000 2.469 161 N HA 0.211 4.950 4.740 -0.003 0.000 0.253 161 N C -0.874 174.753 175.510 0.196 0.000 0.970 161 N CA -0.543 52.617 53.050 0.184 0.000 0.940 161 N CB 0.923 39.458 38.487 0.078 0.000 1.128 161 N HN 0.627 nan 8.380 nan 0.000 0.503 162 F N 5.446 125.447 119.950 0.085 0.000 2.464 162 F HA 0.285 4.811 4.527 -0.003 0.000 0.353 162 F C -0.613 175.236 175.800 0.081 0.000 1.191 162 F CA -0.955 57.081 58.000 0.060 0.000 1.147 162 F CB 0.304 39.337 39.000 0.054 0.000 1.294 162 F HN 0.354 nan 8.300 nan 0.000 0.583 163 L N 6.266 127.373 121.223 -0.194 0.000 2.295 163 L HA 0.555 4.893 4.340 -0.003 0.000 0.285 163 L C -0.742 175.950 176.870 -0.296 0.000 1.035 163 L CA 0.139 54.857 54.840 -0.203 0.000 0.806 163 L CB 1.826 43.847 42.059 -0.064 0.000 1.214 163 L HN 0.455 nan 8.230 nan 0.000 0.426 164 T N 6.106 120.546 114.554 -0.189 0.000 2.848 164 T HA 0.621 4.970 4.350 -0.003 0.000 0.285 164 T C -0.524 174.213 174.700 0.062 0.000 0.995 164 T CA -0.383 61.654 62.100 -0.105 0.000 0.970 164 T CB 1.275 70.064 68.868 -0.132 0.000 0.976 164 T HN 0.544 nan 8.240 nan 0.000 0.441 165 M N 4.168 123.782 119.600 0.023 0.000 2.259 165 M HA 0.570 5.048 4.480 -0.003 0.000 0.304 165 M C -1.258 175.060 176.300 0.030 0.000 1.019 165 M CA -0.852 54.461 55.300 0.022 0.000 0.922 165 M CB 1.947 34.521 32.600 -0.042 0.000 1.600 165 M HN 0.283 nan 8.290 nan 0.000 0.433 166 I N 4.871 125.482 120.570 0.069 0.000 2.466 166 I HA 0.466 4.634 4.170 -0.003 0.000 0.289 166 I C -2.295 173.817 176.117 -0.009 0.000 1.026 166 I CA -2.256 59.075 61.300 0.051 0.000 1.078 166 I CB 1.948 40.043 38.000 0.157 0.000 1.249 166 I HN 0.397 nan 8.210 nan 0.000 0.429 167 P HA 0.210 nan 4.420 nan 0.000 0.271 167 P C -0.713 176.622 177.300 0.059 0.000 1.218 167 P CA -0.083 62.897 63.100 -0.201 0.000 0.780 167 P CB 1.613 32.862 31.700 -0.752 0.000 0.901 168 V N 4.242 124.239 119.914 0.139 0.000 2.656 168 V HA 0.370 4.488 4.120 -0.003 0.000 0.307 168 V C 0.582 176.797 176.094 0.202 0.000 1.051 168 V CA -0.837 61.552 62.300 0.149 0.000 0.893 168 V CB 1.975 33.716 31.823 -0.136 0.000 0.999 168 V HN 0.476 nan 8.190 nan 0.000 0.426 169 R N 2.474 123.068 120.500 0.156 0.000 2.410 169 R HA 0.466 4.804 4.340 -0.003 0.000 0.288 169 R C -0.507 175.882 176.300 0.148 0.000 1.051 169 R CA -0.675 55.458 56.100 0.055 0.000 1.021 169 R CB 0.947 31.201 30.300 -0.078 0.000 1.032 169 R HN 0.883 nan 8.270 nan 0.000 0.481 170 D N 1.242 121.722 120.400 0.133 0.000 2.507 170 D HA 0.007 4.645 4.640 -0.003 0.000 0.280 170 D C 0.500 176.905 176.300 0.175 0.000 1.219 170 D CA -0.532 53.627 54.000 0.265 0.000 1.085 170 D CB 0.205 41.146 40.800 0.236 0.000 1.134 170 D HN 0.383 nan 8.370 nan 0.000 0.583 171 E N -0.839 119.461 120.200 0.165 0.000 2.171 171 E HA -0.182 4.166 4.350 -0.003 0.000 0.197 171 E C 1.879 178.510 176.600 0.051 0.000 0.997 171 E CA 2.163 58.619 56.400 0.093 0.000 0.810 171 E CB -1.325 28.420 29.700 0.075 0.000 0.738 171 E HN 0.679 nan 8.360 nan 0.000 0.467 172 T N -2.931 111.647 114.554 0.040 0.000 3.051 172 T HA 0.101 4.450 4.350 -0.003 0.000 0.269 172 T C 1.763 176.456 174.700 -0.012 0.000 1.127 172 T CA 0.866 62.971 62.100 0.009 0.000 1.107 172 T CB -0.324 68.543 68.868 -0.002 0.000 0.898 172 T HN 0.443 nan 8.240 nan 0.000 0.517 173 G N 0.519 109.311 108.800 -0.013 0.000 2.199 173 G HA2 -0.214 3.745 3.960 -0.003 0.000 0.254 173 G HA3 -0.214 3.745 3.960 -0.003 0.000 0.254 173 G C -0.196 174.630 174.900 -0.124 0.000 0.982 173 G CA 0.162 45.230 45.100 -0.053 0.000 0.632 173 G HN 0.666 nan 8.290 nan 0.000 0.529 174 E N -0.478 119.659 120.200 -0.106 0.000 2.202 174 E HA 0.515 4.863 4.350 -0.003 0.000 0.272 174 E C -0.540 175.989 176.600 -0.118 0.000 0.951 174 E CA -1.176 55.134 56.400 -0.150 0.000 0.813 174 E CB 0.937 30.592 29.700 -0.075 0.000 1.151 174 E HN 0.170 nan 8.360 nan 0.000 0.398 175 Y N 1.662 121.937 120.300 -0.043 0.000 2.802 175 Y HA -0.073 4.475 4.550 -0.002 0.000 0.333 175 Y C 1.381 177.201 175.900 -0.133 0.000 1.244 175 Y CA 0.637 58.696 58.100 -0.069 0.000 1.558 175 Y CB 0.073 38.502 38.460 -0.053 0.000 1.233 175 Y HN 0.498 nan 8.280 nan 0.000 0.547 176 R N 1.552 122.024 120.500 -0.047 0.000 2.470 176 R HA 0.249 4.587 4.340 -0.003 0.000 0.210 176 R C -1.195 174.767 176.300 -0.564 0.000 0.873 176 R CA 0.395 56.273 56.100 -0.369 0.000 1.015 176 R CB 0.330 30.279 30.300 -0.585 0.000 1.348 176 R HN 0.569 nan 8.270 nan 0.000 0.650 177 Y N -1.536 118.718 120.300 -0.078 0.000 2.693 177 Y HA 0.660 5.208 4.550 -0.003 0.000 0.331 177 Y C -0.495 175.311 175.900 -0.156 0.000 1.092 177 Y CA -1.160 56.849 58.100 -0.151 0.000 1.131 177 Y CB 2.070 40.364 38.460 -0.277 0.000 1.318 177 Y HN -0.137 nan 8.280 nan 0.000 0.510 178 S N 1.410 117.122 115.700 0.020 0.000 2.571 178 S HA 0.609 5.077 4.470 -0.003 0.000 0.284 178 S C -1.434 173.095 174.600 -0.119 0.000 1.128 178 S CA -0.685 57.475 58.200 -0.065 0.000 0.970 178 S CB 0.819 63.969 63.200 -0.083 0.000 1.039 178 S HN 0.665 nan 8.310 nan 0.000 0.485 179 M N 4.660 124.176 119.600 -0.140 0.000 2.294 179 M HA 0.685 5.163 4.480 -0.003 0.000 0.335 179 M C -0.142 175.938 176.300 -0.367 0.000 1.079 179 M CA -0.345 54.785 55.300 -0.283 0.000 0.982 179 M CB 1.271 33.700 32.600 -0.284 0.000 1.651 179 M HN 0.766 nan 8.290 nan 0.000 0.437 180 G N 3.949 112.466 108.800 -0.471 0.000 2.416 180 G HA2 0.698 4.656 3.960 -0.003 0.000 0.329 180 G HA3 0.698 4.656 3.960 -0.003 0.000 0.329 180 G C -1.768 172.807 174.900 -0.542 0.000 1.173 180 G CA -0.459 44.428 45.100 -0.355 0.000 0.929 180 G HN 0.661 nan 8.290 nan 0.000 0.475 181 F N 0.566 120.486 119.950 -0.048 0.000 2.403 181 F HA 0.420 4.945 4.527 -0.003 0.000 0.355 181 F C 0.132 175.924 175.800 -0.014 0.000 1.119 181 F CA -0.833 57.157 58.000 -0.016 0.000 1.007 181 F CB 2.428 41.409 39.000 -0.032 0.000 1.194 181 F HN 0.188 nan 8.300 nan 0.000 0.443 182 Q N 2.411 122.329 119.800 0.197 0.000 2.256 182 Q HA 0.563 4.901 4.340 -0.003 0.000 0.257 182 Q C -0.859 175.257 176.000 0.192 0.000 0.936 182 Q CA -0.432 55.486 55.803 0.191 0.000 0.903 182 Q CB 2.093 30.991 28.738 0.268 0.000 1.263 182 Q HN 0.707 nan 8.270 nan 0.000 0.440 183 C N 2.534 121.956 119.300 0.204 0.000 2.431 183 C HA 0.492 4.950 4.460 -0.003 0.000 0.321 183 C C -0.019 175.100 174.990 0.216 0.000 1.202 183 C CA -0.422 58.729 59.018 0.220 0.000 1.398 183 C CB 0.623 28.569 27.740 0.345 0.000 2.047 183 C HN 1.004 nan 8.230 nan 0.000 0.465 184 E N 0.000 120.260 120.200 0.100 0.000 2.725 184 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 184 E CA 0.000 56.441 56.400 0.069 0.000 0.976 184 E CB 0.000 29.596 29.700 -0.173 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440