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 3k8c_1_B DATA FIRST_RESID 2 DATA SEQUENCE TRRVAIGTDH PAFAIHENLI LYVKEAGDEF VPVYCGPKTA ESVDYPDFAS DATA SEQUENCE RVAEMVARKE VEFGVLACGS GIGMSIAANK VPGVRAALCH DHYTAAMSRI DATA SEQUENCE HNDANIVCVG ERTTGVEVIR EIIITFLQTP FSGEERHVRR IEKIRAIEAS DATA SEQUENCE H 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.666 174.700 -0.056 0.000 1.109 2 T CA 0.000 62.063 62.100 -0.061 0.000 1.349 2 T CB 0.000 68.855 68.868 -0.023 0.000 0.612 3 R N 2.346 122.807 120.500 -0.065 0.000 2.358 3 R HA 0.496 4.841 4.340 0.007 0.000 0.309 3 R C -0.093 176.314 176.300 0.178 0.000 1.026 3 R CA -0.816 55.303 56.100 0.031 0.000 0.909 3 R CB 1.652 31.953 30.300 0.002 0.000 1.153 3 R HN 0.338 nan 8.270 nan 0.000 0.515 4 R N 1.307 121.891 120.500 0.140 0.000 2.490 4 R HA 0.313 4.658 4.340 0.007 0.000 0.280 4 R C -0.423 176.027 176.300 0.249 0.000 1.077 4 R CA -0.175 56.026 56.100 0.168 0.000 1.065 4 R CB 1.110 31.471 30.300 0.101 0.000 1.003 4 R HN 0.213 nan 8.270 nan 0.000 0.470 5 V N 2.469 122.540 119.914 0.261 0.000 2.447 5 V HA 0.384 4.508 4.120 0.007 0.000 0.292 5 V C -0.231 175.981 176.094 0.197 0.000 1.021 5 V CA -1.025 61.448 62.300 0.289 0.000 0.850 5 V CB 1.600 33.607 31.823 0.306 0.000 1.005 5 V HN 0.923 nan 8.190 nan 0.000 0.426 6 A N 6.329 129.249 122.820 0.166 0.000 2.363 6 A HA 0.819 5.143 4.320 0.007 0.000 0.270 6 A C -0.390 177.262 177.584 0.114 0.000 1.121 6 A CA -0.183 51.926 52.037 0.121 0.000 0.800 6 A CB 0.192 19.246 19.000 0.089 0.000 1.052 6 A HN 0.794 nan 8.150 nan 0.000 0.493 7 I N 2.150 122.785 120.570 0.108 0.000 2.378 7 I HA 0.553 4.728 4.170 0.007 0.000 0.291 7 I C 0.663 176.798 176.117 0.029 0.000 0.992 7 I CA -0.240 61.132 61.300 0.119 0.000 1.154 7 I CB 2.135 40.284 38.000 0.248 0.000 1.315 7 I HN 0.698 nan 8.210 nan 0.000 0.448 8 G N 3.167 111.998 108.800 0.050 0.000 2.542 8 G HA2 0.745 4.710 3.960 0.007 0.000 0.311 8 G HA3 0.745 4.710 3.960 0.007 0.000 0.311 8 G C -0.795 174.124 174.900 0.033 0.000 1.298 8 G CA -0.419 44.701 45.100 0.034 0.000 0.973 8 G HN 0.578 nan 8.290 nan 0.000 0.487 9 T N -1.239 113.275 114.554 -0.065 0.000 2.841 9 T HA 0.731 5.086 4.350 0.007 0.000 0.296 9 T C -0.850 173.742 174.700 -0.181 0.000 1.166 9 T CA -0.697 61.368 62.100 -0.058 0.000 1.007 9 T CB 2.410 71.291 68.868 0.022 0.000 1.253 9 T HN 0.604 nan 8.240 nan 0.000 0.511 10 D N -0.925 119.432 120.400 -0.071 0.000 2.595 10 D HA 0.242 4.887 4.640 0.007 0.000 0.268 10 D C 1.628 177.897 176.300 -0.052 0.000 1.181 10 D CA -0.513 53.452 54.000 -0.058 0.000 1.085 10 D CB -0.141 40.710 40.800 0.086 0.000 1.186 10 D HN 0.818 nan 8.370 nan 0.000 0.621 11 H N -1.340 117.737 119.070 0.011 0.000 2.352 11 H HA -0.041 4.519 4.556 0.006 0.000 0.299 11 H C -1.186 174.199 175.328 0.095 0.000 1.097 11 H CA 1.528 57.600 56.048 0.040 0.000 1.311 11 H CB -2.499 27.266 29.762 0.005 0.000 1.377 11 H HN 0.298 nan 8.280 nan 0.000 0.504 12 P HA 0.018 nan 4.420 nan 0.000 0.222 12 P C 1.173 178.467 177.300 -0.010 0.000 1.147 12 P CA 1.760 64.805 63.100 -0.093 0.000 0.790 12 P CB -0.123 31.473 31.700 -0.172 0.000 0.780 13 A N -1.679 121.136 122.820 -0.009 0.000 2.275 13 A HA 0.100 4.424 4.320 0.007 0.000 0.212 13 A C 1.735 179.374 177.584 0.091 0.000 1.201 13 A CA -0.303 51.750 52.037 0.027 0.000 0.843 13 A CB -1.363 17.640 19.000 0.005 0.000 0.873 13 A HN 0.081 nan 8.150 nan 0.000 0.492 14 F N 1.391 121.354 119.950 0.021 0.000 2.134 14 F HA -0.118 4.408 4.527 -0.001 0.000 0.299 14 F C 2.313 178.218 175.800 0.174 0.000 1.097 14 F CA 1.474 59.521 58.000 0.078 0.000 1.264 14 F CB -0.290 38.726 39.000 0.028 0.000 1.001 14 F HN 0.243 nan 8.300 nan 0.000 0.479 15 A N 0.798 123.655 122.820 0.062 0.000 2.024 15 A HA -0.115 4.210 4.320 0.007 0.000 0.220 15 A C 1.923 179.389 177.584 -0.197 0.000 1.164 15 A CA 1.668 53.663 52.037 -0.071 0.000 0.643 15 A CB -1.460 17.569 19.000 0.047 0.000 0.806 15 A HN 0.673 nan 8.150 nan 0.000 0.451 16 I N -3.179 117.300 120.570 -0.150 0.000 3.891 16 I HA 0.161 4.336 4.170 0.007 0.000 0.331 16 I C 1.610 177.574 176.117 -0.255 0.000 1.406 16 I CA 0.188 61.374 61.300 -0.190 0.000 1.139 16 I CB -0.415 37.536 38.000 -0.083 0.000 1.056 16 I HN 0.427 nan 8.210 nan 0.000 0.399 17 H N 1.171 120.024 119.070 -0.362 0.000 2.423 17 H HA -0.017 4.542 4.556 0.005 0.000 0.297 17 H C 1.082 176.154 175.328 -0.427 0.000 1.075 17 H CA 1.541 57.370 56.048 -0.366 0.000 1.342 17 H CB -0.207 29.278 29.762 -0.463 0.000 1.395 17 H HN 0.570 nan 8.280 nan 0.000 0.530 18 E N 0.877 120.477 120.200 -1.000 0.000 2.208 18 E HA -0.077 4.277 4.350 0.007 0.000 0.193 18 E C 1.969 178.250 176.600 -0.531 0.000 0.988 18 E CA 0.194 56.163 56.400 -0.718 0.000 0.828 18 E CB 0.057 29.342 29.700 -0.691 0.000 0.763 18 E HN 0.616 nan 8.360 nan 0.000 0.478 19 N N 1.003 119.361 118.700 -0.570 0.000 2.043 19 N HA -0.174 4.570 4.740 0.007 0.000 0.193 19 N C 2.042 176.908 175.510 -1.073 0.000 1.037 19 N CA 1.076 53.622 53.050 -0.841 0.000 0.851 19 N CB -0.161 37.938 38.487 -0.648 0.000 1.027 19 N HN 0.133 nan 8.380 nan 0.000 0.422 20 L N 0.930 121.829 121.223 -0.540 0.000 2.056 20 L HA -0.115 4.230 4.340 0.007 0.000 0.207 20 L C 2.308 179.082 176.870 -0.160 0.000 1.078 20 L CA 0.790 55.487 54.840 -0.237 0.000 0.749 20 L CB -0.495 41.536 42.059 -0.046 0.000 0.901 20 L HN 0.133 nan 8.230 nan 0.000 0.433 21 I N -0.098 120.362 120.570 -0.183 0.000 2.127 21 I HA -0.325 3.850 4.170 0.007 0.000 0.241 21 I C 2.548 178.598 176.117 -0.111 0.000 1.075 21 I CA 1.277 62.515 61.300 -0.103 0.000 1.334 21 I CB -0.274 37.647 38.000 -0.132 0.000 1.040 21 I HN 0.213 nan 8.210 nan 0.000 0.405 22 L N 0.093 121.179 121.223 -0.229 0.000 2.042 22 L HA -0.246 4.098 4.340 0.007 0.000 0.210 22 L C 2.347 179.213 176.870 -0.006 0.000 1.076 22 L CA 2.017 56.763 54.840 -0.157 0.000 0.749 22 L CB -0.857 41.060 42.059 -0.237 0.000 0.893 22 L HN 0.175 nan 8.230 nan 0.000 0.432 23 Y N -1.140 119.134 120.300 -0.044 0.000 2.352 23 Y HA -0.076 4.480 4.550 0.009 0.000 0.292 23 Y C 2.578 178.445 175.900 -0.056 0.000 1.136 23 Y CA 0.767 58.837 58.100 -0.050 0.000 1.227 23 Y CB -1.345 37.078 38.460 -0.062 0.000 0.991 23 Y HN 0.022 nan 8.280 nan 0.000 0.545 24 V N 0.386 120.360 119.914 0.101 0.000 2.307 24 V HA -0.274 3.850 4.120 0.007 0.000 0.245 24 V C 2.126 178.276 176.094 0.094 0.000 1.045 24 V CA 1.920 64.250 62.300 0.051 0.000 1.024 24 V CB -0.517 31.355 31.823 0.082 0.000 0.651 24 V HN 0.329 nan 8.190 nan 0.000 0.449 25 K N -0.141 120.324 120.400 0.108 0.000 2.211 25 K HA -0.169 4.156 4.320 0.007 0.000 0.203 25 K C 2.033 178.706 176.600 0.121 0.000 1.050 25 K CA 1.309 57.672 56.287 0.127 0.000 0.945 25 K CB -0.165 32.385 32.500 0.082 0.000 0.732 25 K HN 0.521 nan 8.250 nan 0.000 0.451 26 E N 0.566 120.825 120.200 0.098 0.000 2.274 26 E HA -0.097 4.257 4.350 0.007 0.000 0.194 26 E C 1.789 178.431 176.600 0.070 0.000 0.996 26 E CA 0.511 56.962 56.400 0.084 0.000 0.840 26 E CB 0.045 29.800 29.700 0.092 0.000 0.772 26 E HN 0.324 nan 8.360 nan 0.000 0.491 27 A N 0.843 123.691 122.820 0.046 0.000 2.119 27 A HA 0.177 4.502 4.320 0.007 0.000 0.217 27 A C 1.024 178.763 177.584 0.259 0.000 1.153 27 A CA 1.173 53.207 52.037 -0.005 0.000 0.692 27 A CB 0.105 18.866 19.000 -0.397 0.000 0.799 27 A HN 0.283 nan 8.150 nan 0.000 0.458 28 G N -1.856 107.152 108.800 0.346 0.000 2.352 28 G HA2 0.284 4.248 3.960 0.007 0.000 0.305 28 G HA3 0.284 4.248 3.960 0.007 0.000 0.305 28 G C -0.632 174.409 174.900 0.234 0.000 1.537 28 G CA 0.047 45.338 45.100 0.319 0.000 0.959 28 G HN -0.079 nan 8.290 nan 0.000 0.668 29 D N 0.201 120.665 120.400 0.107 0.000 2.219 29 D HA -0.080 4.565 4.640 0.007 0.000 0.205 29 D C 2.235 178.545 176.300 0.016 0.000 0.970 29 D CA 1.328 55.365 54.000 0.062 0.000 0.851 29 D CB 0.202 41.020 40.800 0.031 0.000 0.943 29 D HN 0.706 nan 8.370 nan 0.000 0.488 30 E N 0.752 120.902 120.200 -0.083 0.000 2.347 30 E HA -0.144 4.210 4.350 0.007 0.000 0.196 30 E C -0.001 176.451 176.600 -0.247 0.000 1.008 30 E CA 0.096 56.370 56.400 -0.211 0.000 0.852 30 E CB -0.395 29.096 29.700 -0.348 0.000 0.783 30 E HN 0.140 nan 8.360 nan 0.000 0.505 31 F N 1.674 121.668 119.950 0.073 0.000 2.413 31 F HA 0.225 4.757 4.527 0.007 0.000 0.359 31 F C 0.026 175.875 175.800 0.083 0.000 1.122 31 F CA -0.665 57.391 58.000 0.094 0.000 1.160 31 F CB 1.380 40.435 39.000 0.090 0.000 1.146 31 F HN -0.298 nan 8.300 nan 0.000 0.514 32 V N 6.420 126.480 119.914 0.244 0.000 2.347 32 V HA 0.345 4.470 4.120 0.007 0.000 0.280 32 V C -2.092 174.111 176.094 0.181 0.000 1.021 32 V CA -1.978 60.423 62.300 0.168 0.000 0.847 32 V CB 1.268 33.156 31.823 0.108 0.000 0.990 32 V HN 0.461 nan 8.190 nan 0.000 0.444 33 P HA 0.290 nan 4.420 nan 0.000 0.280 33 P C -0.868 176.520 177.300 0.147 0.000 1.244 33 P CA -0.213 62.979 63.100 0.152 0.000 0.784 33 P CB 1.638 33.411 31.700 0.122 0.000 0.913 34 V N 4.650 124.658 119.914 0.157 0.000 2.357 34 V HA 0.140 4.264 4.120 0.007 0.000 0.281 34 V C -0.446 175.753 176.094 0.174 0.000 1.015 34 V CA -0.770 61.618 62.300 0.146 0.000 0.827 34 V CB 0.539 32.428 31.823 0.110 0.000 1.018 34 V HN 0.439 nan 8.190 nan 0.000 0.432 35 Y N 4.276 124.622 120.300 0.077 0.000 2.480 35 Y HA 0.270 4.825 4.550 0.010 0.000 0.341 35 Y C 0.761 176.715 175.900 0.090 0.000 1.031 35 Y CA -0.406 57.742 58.100 0.080 0.000 1.295 35 Y CB 0.815 39.325 38.460 0.083 0.000 1.162 35 Y HN 0.670 nan 8.280 nan 0.000 0.523 36 C N 5.312 124.330 119.300 -0.470 0.000 2.849 36 C HA 0.478 4.942 4.460 0.007 0.000 0.271 36 C C 1.246 176.036 174.990 -0.334 0.000 1.519 36 C CA -0.270 58.566 59.018 -0.303 0.000 1.783 36 C CB -1.047 26.652 27.740 -0.068 0.000 2.869 36 C HN 1.082 nan 8.230 nan 0.000 0.527 37 G N 1.869 110.005 108.800 -1.107 0.000 2.532 37 G HA2 0.590 4.554 3.960 0.007 0.000 0.291 37 G HA3 0.590 4.554 3.960 0.007 0.000 0.291 37 G C -2.564 172.082 174.900 -0.423 0.000 1.349 37 G CA -0.746 43.919 45.100 -0.724 0.000 1.038 37 G HN 0.111 nan 8.290 nan 0.000 0.518 38 P HA 0.185 nan 4.420 nan 0.000 0.272 38 P C -0.088 177.286 177.300 0.123 0.000 1.230 38 P CA -0.248 62.752 63.100 -0.167 0.000 0.788 38 P CB 1.282 32.781 31.700 -0.335 0.000 0.949 39 K N -0.326 120.118 120.400 0.072 0.000 2.308 39 K HA 0.100 4.425 4.320 0.007 0.000 0.197 39 K C 1.154 177.723 176.600 -0.053 0.000 1.049 39 K CA 0.934 57.300 56.287 0.132 0.000 0.991 39 K CB -0.278 32.288 32.500 0.111 0.000 0.836 39 K HN 0.659 nan 8.250 nan 0.000 0.500 40 T N -3.498 110.829 114.554 -0.377 0.000 2.926 40 T HA 0.607 4.962 4.350 0.007 0.000 0.289 40 T C 0.762 174.754 174.700 -1.180 0.000 1.054 40 T CA -0.518 61.195 62.100 -0.644 0.000 1.015 40 T CB 2.134 70.836 68.868 -0.276 0.000 1.167 40 T HN -0.058 nan 8.240 nan 0.000 0.526 41 A N 0.208 122.434 122.820 -0.991 0.000 2.251 41 A HA 0.238 4.563 4.320 0.007 0.000 0.209 41 A C 0.875 178.300 177.584 -0.266 0.000 1.187 41 A CA -0.257 51.365 52.037 -0.692 0.000 0.823 41 A CB -0.914 17.961 19.000 -0.210 0.000 0.846 41 A HN 0.899 nan 8.150 nan 0.000 0.486 42 E N 0.244 120.296 120.200 -0.247 0.000 2.392 42 E HA 0.311 4.666 4.350 0.007 0.000 0.259 42 E C 0.008 176.513 176.600 -0.158 0.000 1.108 42 E CA -0.269 56.038 56.400 -0.157 0.000 0.916 42 E CB 0.339 29.963 29.700 -0.126 0.000 0.989 42 E HN 0.055 nan 8.360 nan 0.000 0.432 43 S N 0.694 116.244 115.700 -0.250 0.000 2.558 43 S HA 0.140 4.614 4.470 0.007 0.000 0.293 43 S C -0.050 174.451 174.600 -0.165 0.000 1.292 43 S CA -0.261 57.645 58.200 -0.489 0.000 1.063 43 S CB -0.098 62.776 63.200 -0.544 0.000 0.831 43 S HN 0.527 nan 8.310 nan 0.000 0.499 44 V N 1.860 121.790 119.914 0.026 0.000 3.167 44 V HA 0.697 4.822 4.120 0.007 0.000 0.310 44 V C -1.312 174.921 176.094 0.231 0.000 1.207 44 V CA -1.175 61.223 62.300 0.162 0.000 1.059 44 V CB 2.034 34.016 31.823 0.264 0.000 1.079 44 V HN 0.670 nan 8.190 nan 0.000 0.446 45 D N 0.945 121.462 120.400 0.195 0.000 2.329 45 D HA 0.315 4.959 4.640 0.007 0.000 0.232 45 D C 0.580 176.945 176.300 0.108 0.000 1.088 45 D CA -0.085 53.959 54.000 0.074 0.000 0.835 45 D CB 1.442 42.200 40.800 -0.069 0.000 1.078 45 D HN 0.841 nan 8.370 nan 0.000 0.495 46 Y N 2.325 122.734 120.300 0.180 0.000 2.181 46 Y HA -0.103 4.451 4.550 0.006 0.000 0.284 46 Y C -1.118 174.870 175.900 0.148 0.000 1.179 46 Y CA 0.939 59.137 58.100 0.165 0.000 1.179 46 Y CB -2.081 36.429 38.460 0.083 0.000 0.973 46 Y HN 0.280 nan 8.280 nan 0.000 0.519 47 P HA -0.101 nan 4.420 nan 0.000 0.218 47 P C 0.952 178.231 177.300 -0.036 0.000 1.148 47 P CA 2.012 65.062 63.100 -0.084 0.000 0.822 47 P CB 0.045 31.606 31.700 -0.231 0.000 0.784 48 D N -1.223 119.135 120.400 -0.071 0.000 2.097 48 D HA -0.130 4.515 4.640 0.007 0.000 0.195 48 D C 1.674 177.806 176.300 -0.281 0.000 0.989 48 D CA 1.287 55.165 54.000 -0.204 0.000 0.827 48 D CB -0.755 39.865 40.800 -0.301 0.000 0.966 48 D HN 0.230 nan 8.370 nan 0.000 0.456 49 F N 0.929 120.879 119.950 0.000 0.000 2.335 49 F HA 0.166 4.699 4.527 0.010 0.000 0.296 49 F C 2.421 178.230 175.800 0.015 0.000 1.091 49 F CA 0.411 58.410 58.000 -0.001 0.000 1.399 49 F CB -0.421 38.581 39.000 0.004 0.000 1.067 49 F HN -0.116 nan 8.300 nan 0.000 0.520 50 A N -0.603 122.341 122.820 0.206 0.000 1.883 50 A HA -0.239 4.085 4.320 0.007 0.000 0.217 50 A C 2.385 180.013 177.584 0.073 0.000 1.186 50 A CA 2.207 54.328 52.037 0.140 0.000 0.624 50 A CB -1.247 17.855 19.000 0.170 0.000 0.822 50 A HN 0.316 nan 8.150 nan 0.000 0.444 51 S N -0.771 114.948 115.700 0.032 0.000 2.356 51 S HA -0.200 4.274 4.470 0.007 0.000 0.223 51 S C 2.177 176.767 174.600 -0.016 0.000 1.032 51 S CA 1.484 59.681 58.200 -0.004 0.000 1.005 51 S CB -0.352 62.826 63.200 -0.037 0.000 0.867 51 S HN 0.605 nan 8.310 nan 0.000 0.449 52 R N 0.072 120.545 120.500 -0.045 0.000 2.112 52 R HA -0.118 4.226 4.340 0.007 0.000 0.242 52 R C 2.263 178.563 176.300 0.000 0.000 1.137 52 R CA 1.975 58.048 56.100 -0.046 0.000 0.944 52 R CB -0.884 29.366 30.300 -0.083 0.000 0.857 52 R HN 0.338 nan 8.270 nan 0.000 0.435 53 V N 0.611 120.544 119.914 0.032 0.000 2.379 53 V HA -0.193 3.932 4.120 0.007 0.000 0.245 53 V C 2.408 178.529 176.094 0.045 0.000 1.044 53 V CA 1.860 64.188 62.300 0.048 0.000 1.036 53 V CB -0.681 31.183 31.823 0.068 0.000 0.664 53 V HN 0.458 nan 8.190 nan 0.000 0.453 54 A N -0.277 122.568 122.820 0.042 0.000 1.902 54 A HA -0.199 4.125 4.320 0.007 0.000 0.217 54 A C 2.178 179.777 177.584 0.025 0.000 1.181 54 A CA 1.643 53.703 52.037 0.039 0.000 0.623 54 A CB -0.424 18.599 19.000 0.038 0.000 0.818 54 A HN 0.524 nan 8.150 nan 0.000 0.443 55 E N -0.160 120.048 120.200 0.013 0.000 2.085 55 E HA -0.206 4.148 4.350 0.007 0.000 0.194 55 E C 2.061 178.665 176.600 0.006 0.000 0.994 55 E CA 1.474 57.877 56.400 0.004 0.000 0.801 55 E CB -0.514 29.181 29.700 -0.007 0.000 0.743 55 E HN 0.747 nan 8.360 nan 0.000 0.453 56 M N 0.275 119.882 119.600 0.012 0.000 2.108 56 M HA -0.154 4.330 4.480 0.007 0.000 0.261 56 M C 2.450 178.759 176.300 0.016 0.000 1.066 56 M CA 1.139 56.448 55.300 0.015 0.000 1.107 56 M CB -0.324 32.291 32.600 0.024 0.000 1.356 56 M HN -0.065 nan 8.290 nan 0.000 0.406 57 V N 0.290 120.219 119.914 0.025 0.000 2.307 57 V HA -0.240 3.884 4.120 0.007 0.000 0.245 57 V C 2.649 178.744 176.094 0.003 0.000 1.045 57 V CA 2.003 64.315 62.300 0.020 0.000 1.024 57 V CB -1.247 30.605 31.823 0.049 0.000 0.651 57 V HN 0.519 nan 8.190 nan 0.000 0.449 58 A N 0.068 122.893 122.820 0.008 0.000 1.877 58 A HA -0.233 4.091 4.320 0.007 0.000 0.216 58 A C 2.320 179.901 177.584 -0.005 0.000 1.186 58 A CA 1.818 53.855 52.037 0.001 0.000 0.620 58 A CB -0.555 18.449 19.000 0.006 0.000 0.822 58 A HN 0.492 nan 8.150 nan 0.000 0.443 59 R N -0.736 119.762 120.500 -0.004 0.000 2.328 59 R HA -0.052 4.293 4.340 0.007 0.000 0.207 59 R C -0.121 176.173 176.300 -0.010 0.000 1.056 59 R CA 0.842 56.938 56.100 -0.006 0.000 1.016 59 R CB -0.081 30.216 30.300 -0.004 0.000 0.872 59 R HN 0.453 nan 8.270 nan 0.000 0.471 60 K N -0.643 119.749 120.400 -0.015 0.000 3.230 60 K HA -0.231 4.093 4.320 0.007 0.000 0.285 60 K C 0.144 176.734 176.600 -0.017 0.000 1.196 60 K CA 1.019 57.291 56.287 -0.025 0.000 0.838 60 K CB -1.615 30.868 32.500 -0.029 0.000 1.262 60 K HN 0.471 nan 8.250 nan 0.000 0.492 61 E N 0.475 120.671 120.200 -0.006 0.000 2.106 61 E HA -0.089 4.265 4.350 0.007 0.000 0.192 61 E C 1.147 177.753 176.600 0.009 0.000 0.984 61 E CA 1.517 57.919 56.400 0.003 0.000 0.806 61 E CB 0.178 29.884 29.700 0.010 0.000 0.750 61 E HN 0.418 nan 8.360 nan 0.000 0.458 62 V N -1.840 118.080 119.914 0.010 0.000 2.914 62 V HA 0.253 4.378 4.120 0.007 0.000 0.314 62 V C 0.647 176.725 176.094 -0.027 0.000 1.084 62 V CA -0.796 61.518 62.300 0.023 0.000 0.963 62 V CB 2.084 33.949 31.823 0.070 0.000 1.025 62 V HN -0.024 nan 8.190 nan 0.000 0.432 63 E N 1.260 121.415 120.200 -0.075 0.000 2.107 63 E HA 0.099 4.454 4.350 0.007 0.000 0.191 63 E C -0.440 175.903 176.600 -0.429 0.000 0.982 63 E CA 0.993 57.205 56.400 -0.315 0.000 0.809 63 E CB 0.189 29.616 29.700 -0.454 0.000 0.756 63 E HN 0.672 nan 8.360 nan 0.000 0.459 64 F N -1.191 118.844 119.950 0.142 0.000 2.588 64 F HA 0.576 5.108 4.527 0.007 0.000 0.314 64 F C 0.442 176.330 175.800 0.145 0.000 1.069 64 F CA -0.671 57.441 58.000 0.186 0.000 0.931 64 F CB 2.087 41.242 39.000 0.260 0.000 1.260 64 F HN -0.149 nan 8.300 nan 0.000 0.465 65 G N 0.462 109.483 108.800 0.369 0.000 2.481 65 G HA2 0.650 4.615 3.960 0.007 0.000 0.315 65 G HA3 0.650 4.615 3.960 0.007 0.000 0.315 65 G C -2.123 172.820 174.900 0.073 0.000 1.231 65 G CA -0.861 44.349 45.100 0.184 0.000 0.968 65 G HN 0.482 nan 8.290 nan 0.000 0.482 66 V N 1.698 121.634 119.914 0.037 0.000 2.531 66 V HA 0.544 4.669 4.120 0.007 0.000 0.301 66 V C -0.453 175.639 176.094 -0.003 0.000 1.034 66 V CA -0.529 61.748 62.300 -0.038 0.000 0.865 66 V CB 1.502 33.317 31.823 -0.013 0.000 0.995 66 V HN 0.608 nan 8.190 nan 0.000 0.424 67 L N 4.202 125.404 121.223 -0.036 0.000 2.409 67 L HA 0.919 5.263 4.340 0.007 0.000 0.272 67 L C -0.147 176.710 176.870 -0.021 0.000 0.980 67 L CA -0.508 54.331 54.840 -0.003 0.000 0.826 67 L CB 2.109 44.175 42.059 0.011 0.000 1.268 67 L HN 0.740 nan 8.230 nan 0.000 0.407 68 A N 2.422 125.242 122.820 -0.001 0.000 2.386 68 A HA 0.899 5.224 4.320 0.007 0.000 0.311 68 A C -0.513 177.053 177.584 -0.030 0.000 1.068 68 A CA -0.499 51.527 52.037 -0.018 0.000 0.743 68 A CB 1.566 20.564 19.000 -0.002 0.000 1.258 68 A HN 0.939 nan 8.150 nan 0.000 0.429 69 C N -0.852 118.409 119.300 -0.065 0.000 3.258 69 C HA 0.868 5.332 4.460 0.007 0.000 0.376 69 C C 1.668 176.589 174.990 -0.115 0.000 1.869 69 C CA 0.178 59.135 59.018 -0.103 0.000 1.189 69 C CB 0.925 28.580 27.740 -0.142 0.000 2.230 69 C HN 1.411 nan 8.230 nan 0.000 0.432 70 G N 0.825 109.540 108.800 -0.141 0.000 2.553 70 G HA2 -0.090 3.874 3.960 0.007 0.000 0.218 70 G HA3 -0.090 3.874 3.960 0.007 0.000 0.218 70 G C 1.383 176.234 174.900 -0.083 0.000 1.195 70 G CA 2.318 47.355 45.100 -0.105 0.000 0.779 70 G HN 1.726 nan 8.290 nan 0.000 0.577 71 S N -2.088 113.551 115.700 -0.102 0.000 2.632 71 S HA 0.428 4.902 4.470 0.007 0.000 0.237 71 S C 1.806 176.354 174.600 -0.087 0.000 1.037 71 S CA 0.852 59.002 58.200 -0.082 0.000 1.009 71 S CB 0.688 63.838 63.200 -0.083 0.000 0.974 71 S HN 1.721 nan 8.310 nan 0.000 0.544 72 G N 1.944 110.675 108.800 -0.116 0.000 2.234 72 G HA2 -0.317 3.647 3.960 0.007 0.000 0.260 72 G HA3 -0.317 3.647 3.960 0.007 0.000 0.260 72 G C 0.717 175.541 174.900 -0.127 0.000 0.987 72 G CA 0.486 45.521 45.100 -0.110 0.000 0.625 72 G HN 0.537 nan 8.290 nan 0.000 0.532 73 I N 1.259 121.743 120.570 -0.144 0.000 2.179 73 I HA -0.026 4.148 4.170 0.007 0.000 0.242 73 I C 3.062 179.065 176.117 -0.190 0.000 1.088 73 I CA 1.802 63.023 61.300 -0.131 0.000 1.357 73 I CB -0.579 37.357 38.000 -0.105 0.000 1.051 73 I HN 0.279 nan 8.210 nan 0.000 0.409 74 G N 0.702 109.261 108.800 -0.402 0.000 2.440 74 G HA2 -0.251 3.713 3.960 0.007 0.000 0.218 74 G HA3 -0.251 3.713 3.960 0.007 0.000 0.218 74 G C 1.647 176.362 174.900 -0.310 0.000 1.154 74 G CA 0.620 45.275 45.100 -0.743 0.000 0.767 74 G HN 0.118 nan 8.290 nan 0.000 0.552 75 M N 1.815 121.283 119.600 -0.221 0.000 2.117 75 M HA -0.075 4.409 4.480 0.007 0.000 0.262 75 M C 2.937 179.245 176.300 0.014 0.000 1.065 75 M CA 1.773 57.068 55.300 -0.008 0.000 1.114 75 M CB -1.139 31.445 32.600 -0.025 0.000 1.361 75 M HN 0.453 nan 8.290 nan 0.000 0.408 76 S N -0.270 115.415 115.700 -0.026 0.000 2.436 76 S HA 0.003 4.477 4.470 0.007 0.000 0.228 76 S C 1.943 176.554 174.600 0.018 0.000 1.014 76 S CA 0.525 58.723 58.200 -0.004 0.000 0.950 76 S CB -0.573 62.617 63.200 -0.016 0.000 0.784 76 S HN 0.438 nan 8.310 nan 0.000 0.504 77 I N 2.078 122.662 120.570 0.022 0.000 2.193 77 I HA -0.012 4.163 4.170 0.007 0.000 0.240 77 I C 3.102 179.261 176.117 0.070 0.000 1.084 77 I CA 1.131 62.458 61.300 0.044 0.000 1.365 77 I CB -0.621 37.410 38.000 0.053 0.000 1.064 77 I HN 0.416 nan 8.210 nan 0.000 0.410 78 A N 0.678 123.570 122.820 0.119 0.000 1.898 78 A HA -0.100 4.224 4.320 0.007 0.000 0.216 78 A C 2.511 180.143 177.584 0.079 0.000 1.181 78 A CA 1.682 53.792 52.037 0.121 0.000 0.620 78 A CB -0.884 18.237 19.000 0.202 0.000 0.819 78 A HN 0.418 nan 8.150 nan 0.000 0.442 79 A N 0.189 123.056 122.820 0.077 0.000 1.933 79 A HA -0.191 4.134 4.320 0.007 0.000 0.218 79 A C 1.832 179.442 177.584 0.043 0.000 1.175 79 A CA 1.695 53.766 52.037 0.056 0.000 0.628 79 A CB -0.593 18.439 19.000 0.053 0.000 0.814 79 A HN 0.522 nan 8.150 nan 0.000 0.444 80 N N -0.229 118.495 118.700 0.040 0.000 2.512 80 N HA -0.057 4.688 4.740 0.007 0.000 0.183 80 N C 1.059 176.584 175.510 0.025 0.000 1.073 80 N CA 0.561 53.630 53.050 0.032 0.000 0.911 80 N CB -0.035 38.470 38.487 0.030 0.000 0.964 80 N HN 0.327 nan 8.380 nan 0.000 0.447 81 K N 0.371 120.786 120.400 0.025 0.000 2.365 81 K HA 0.081 4.405 4.320 0.007 0.000 0.199 81 K C 0.265 176.873 176.600 0.014 0.000 1.045 81 K CA 0.119 56.415 56.287 0.014 0.000 0.962 81 K CB -0.023 32.485 32.500 0.014 0.000 0.759 81 K HN -0.017 nan 8.250 nan 0.000 0.469 82 V N 4.164 124.089 119.914 0.019 0.000 2.432 82 V HA 0.127 4.251 4.120 0.007 0.000 0.271 82 V C -2.319 173.786 176.094 0.019 0.000 1.046 82 V CA -1.989 60.322 62.300 0.017 0.000 0.945 82 V CB 0.876 32.709 31.823 0.017 0.000 0.992 82 V HN -0.007 nan 8.190 nan 0.000 0.471 83 P HA 0.275 nan 4.420 nan 0.000 0.267 83 P C 0.984 178.292 177.300 0.013 0.000 1.205 83 P CA 1.141 64.252 63.100 0.018 0.000 0.765 83 P CB 0.752 32.463 31.700 0.019 0.000 0.828 84 G N 1.217 110.024 108.800 0.012 0.000 2.234 84 G HA2 -0.198 3.766 3.960 0.007 0.000 0.235 84 G HA3 -0.198 3.766 3.960 0.007 0.000 0.235 84 G C -0.002 174.904 174.900 0.010 0.000 0.997 84 G CA -0.192 44.911 45.100 0.005 0.000 0.623 84 G HN 0.531 nan 8.290 nan 0.000 0.514 85 V N 1.490 121.416 119.914 0.021 0.000 2.509 85 V HA 0.601 4.726 4.120 0.007 0.000 0.284 85 V C 0.680 176.797 176.094 0.038 0.000 1.047 85 V CA -0.302 62.019 62.300 0.035 0.000 0.952 85 V CB 1.439 33.286 31.823 0.041 0.000 0.988 85 V HN 0.322 nan 8.190 nan 0.000 0.469 86 R N 3.416 123.949 120.500 0.055 0.000 2.402 86 R HA 0.581 4.926 4.340 0.007 0.000 0.290 86 R C -0.399 175.959 176.300 0.097 0.000 1.321 86 R CA -0.294 55.842 56.100 0.061 0.000 1.283 86 R CB 1.520 31.844 30.300 0.040 0.000 1.111 86 R HN 0.785 nan 8.270 nan 0.000 0.578 87 A N 1.743 124.606 122.820 0.071 0.000 2.269 87 A HA 0.649 4.974 4.320 0.007 0.000 0.302 87 A C -0.047 177.561 177.584 0.041 0.000 1.266 87 A CA -0.417 51.652 52.037 0.054 0.000 0.894 87 A CB 0.766 19.785 19.000 0.032 0.000 1.147 87 A HN 0.649 nan 8.150 nan 0.000 0.537 88 A N 3.022 125.862 122.820 0.033 0.000 2.258 88 A HA 0.558 4.882 4.320 0.007 0.000 0.316 88 A C -0.406 177.162 177.584 -0.025 0.000 1.279 88 A CA -0.540 51.518 52.037 0.035 0.000 0.876 88 A CB 0.291 19.359 19.000 0.112 0.000 1.170 88 A HN 1.289 nan 8.150 nan 0.000 0.520 89 L N 4.030 125.253 121.223 -0.001 0.000 2.407 89 L HA 0.404 4.748 4.340 0.007 0.000 0.282 89 L C -0.468 176.425 176.870 0.038 0.000 1.110 89 L CA -0.071 54.766 54.840 -0.005 0.000 0.863 89 L CB -0.518 41.541 42.059 0.000 0.000 1.207 89 L HN 0.638 nan 8.230 nan 0.000 0.454 90 C N 5.398 124.698 119.300 0.001 0.000 2.376 90 C HA 0.536 5.000 4.460 0.007 0.000 0.335 90 C C 1.136 176.151 174.990 0.043 0.000 1.229 90 C CA -0.456 58.565 59.018 0.005 0.000 1.867 90 C CB 1.136 28.834 27.740 -0.070 0.000 2.319 90 C HN 0.945 nan 8.230 nan 0.000 0.515 91 H N 0.204 119.271 119.070 -0.005 0.000 3.233 91 H HA 0.260 4.820 4.556 0.007 0.000 0.263 91 H C -0.601 174.733 175.328 0.010 0.000 1.168 91 H CA 0.030 56.075 56.048 -0.005 0.000 1.159 91 H CB 0.438 30.199 29.762 -0.002 0.000 1.593 91 H HN 0.790 nan 8.280 nan 0.000 0.580 92 D N -0.618 119.574 120.400 -0.347 0.000 2.768 92 D HA -0.042 4.603 4.640 0.007 0.000 0.327 92 D C 0.755 176.997 176.300 -0.096 0.000 1.302 92 D CA -0.602 53.291 54.000 -0.178 0.000 0.897 92 D CB 0.744 41.437 40.800 -0.179 0.000 1.420 92 D HN -0.033 nan 8.370 nan 0.000 0.494 93 H N -0.498 118.518 119.070 -0.091 0.000 2.321 93 H HA -0.179 4.381 4.556 0.007 0.000 0.300 93 H C 1.379 176.678 175.328 -0.047 0.000 1.087 93 H CA 1.912 57.922 56.048 -0.063 0.000 1.319 93 H CB -0.196 29.540 29.762 -0.043 0.000 1.379 93 H HN 0.526 nan 8.280 nan 0.000 0.501 94 Y N 2.168 122.471 120.300 0.006 0.000 2.097 94 Y HA -0.287 4.267 4.550 0.007 0.000 0.282 94 Y C 2.974 178.784 175.900 -0.150 0.000 1.152 94 Y CA 3.233 61.302 58.100 -0.053 0.000 1.136 94 Y CB -0.610 37.837 38.460 -0.021 0.000 0.975 94 Y HN 0.386 nan 8.280 nan 0.000 0.498 95 T N -1.330 113.206 114.554 -0.029 0.000 2.788 95 T HA -0.183 4.172 4.350 0.007 0.000 0.268 95 T C 2.062 176.683 174.700 -0.132 0.000 1.044 95 T CA 1.196 63.246 62.100 -0.084 0.000 1.139 95 T CB -1.084 67.736 68.868 -0.079 0.000 0.867 95 T HN 0.413 nan 8.240 nan 0.000 0.454 96 A N 2.036 124.767 122.820 -0.149 0.000 1.877 96 A HA 0.291 4.616 4.320 0.007 0.000 0.216 96 A C 2.822 180.307 177.584 -0.165 0.000 1.186 96 A CA 1.940 53.928 52.037 -0.081 0.000 0.620 96 A CB -1.410 17.530 19.000 -0.100 0.000 0.822 96 A HN 0.709 nan 8.150 nan 0.000 0.443 97 A N -0.940 121.663 122.820 -0.361 0.000 1.855 97 A HA -0.087 4.237 4.320 0.007 0.000 0.215 97 A C 2.146 179.519 177.584 -0.352 0.000 1.191 97 A CA 2.003 53.807 52.037 -0.388 0.000 0.613 97 A CB -0.481 18.232 19.000 -0.478 0.000 0.829 97 A HN 0.402 nan 8.150 nan 0.000 0.442 98 M N 0.977 120.296 119.600 -0.469 0.000 2.229 98 M HA -0.104 4.381 4.480 0.007 0.000 0.264 98 M C 2.419 178.572 176.300 -0.245 0.000 1.063 98 M CA 1.796 56.800 55.300 -0.493 0.000 1.114 98 M CB -1.579 30.594 32.600 -0.711 0.000 1.387 98 M HN 0.691 nan 8.290 nan 0.000 0.420 99 S N 0.279 115.897 115.700 -0.137 0.000 2.400 99 S HA -0.134 4.340 4.470 0.007 0.000 0.232 99 S C 2.023 176.604 174.600 -0.031 0.000 1.025 99 S CA 0.843 59.042 58.200 -0.002 0.000 0.993 99 S CB -0.146 63.135 63.200 0.135 0.000 0.808 99 S HN 0.377 nan 8.310 nan 0.000 0.478 100 R N 0.858 121.279 120.500 -0.132 0.000 2.075 100 R HA 0.357 4.701 4.340 0.007 0.000 0.220 100 R C 2.410 178.731 176.300 0.036 0.000 1.118 100 R CA 1.060 57.063 56.100 -0.162 0.000 0.986 100 R CB -0.989 29.122 30.300 -0.315 0.000 0.884 100 R HN 0.499 nan 8.270 nan 0.000 0.439 101 I N -0.277 120.279 120.570 -0.023 0.000 2.252 101 I HA -0.241 3.933 4.170 0.007 0.000 0.245 101 I C 2.176 178.367 176.117 0.124 0.000 1.102 101 I CA 1.468 62.788 61.300 0.034 0.000 1.385 101 I CB -0.272 37.667 38.000 -0.102 0.000 1.064 101 I HN 0.254 nan 8.210 nan 0.000 0.414 102 H N -0.335 118.618 119.070 -0.196 0.000 2.476 102 H HA 0.136 4.697 4.556 0.008 0.000 0.292 102 H C 1.248 176.535 175.328 -0.068 0.000 1.019 102 H CA 0.454 56.251 56.048 -0.419 0.000 1.330 102 H CB 0.420 29.999 29.762 -0.305 0.000 1.451 102 H HN 0.277 nan 8.280 nan 0.000 0.535 103 N N 0.660 119.418 118.700 0.096 0.000 2.254 103 N HA -0.061 4.684 4.740 0.007 0.000 0.190 103 N C -0.188 175.245 175.510 -0.129 0.000 1.107 103 N CA 0.316 53.383 53.050 0.028 0.000 0.869 103 N CB 0.627 39.145 38.487 0.052 0.000 0.983 103 N HN 0.205 nan 8.380 nan 0.000 0.487 104 D N 1.116 121.374 120.400 -0.236 0.000 2.686 104 D HA -0.178 4.467 4.640 0.007 0.000 0.235 104 D C -0.231 175.967 176.300 -0.169 0.000 1.160 104 D CA 0.391 54.132 54.000 -0.432 0.000 0.645 104 D CB -1.085 39.047 40.800 -1.113 0.000 1.039 104 D HN 0.396 nan 8.370 nan 0.000 0.423 105 A N 0.999 123.796 122.820 -0.038 0.000 2.498 105 A HA 0.346 4.671 4.320 0.007 0.000 0.239 105 A C 1.321 179.067 177.584 0.271 0.000 1.068 105 A CA 0.378 52.502 52.037 0.144 0.000 0.766 105 A CB 0.296 19.491 19.000 0.324 0.000 1.003 105 A HN 0.520 nan 8.150 nan 0.000 0.497 106 N N 0.552 119.456 118.700 0.341 0.000 2.220 106 N HA 0.208 4.952 4.740 0.007 0.000 0.195 106 N C -0.402 175.449 175.510 0.569 0.000 1.123 106 N CA 0.172 53.489 53.050 0.444 0.000 0.874 106 N CB 0.249 38.828 38.487 0.154 0.000 0.995 106 N HN 0.482 nan 8.380 nan 0.000 0.498 107 I N 0.547 121.375 120.570 0.430 0.000 2.569 107 I HA 0.326 4.501 4.170 0.007 0.000 0.290 107 I C -1.209 174.755 176.117 -0.255 0.000 1.088 107 I CA -1.346 60.026 61.300 0.120 0.000 1.047 107 I CB 2.804 40.846 38.000 0.070 0.000 1.237 107 I HN -0.200 nan 8.210 nan 0.000 0.421 108 V N 6.258 125.731 119.914 -0.735 0.000 2.435 108 V HA 0.511 4.635 4.120 0.007 0.000 0.290 108 V C -0.594 175.262 176.094 -0.396 0.000 1.030 108 V CA -0.101 61.657 62.300 -0.903 0.000 0.881 108 V CB 1.389 32.234 31.823 -1.630 0.000 0.983 108 V HN 0.907 nan 8.190 nan 0.000 0.445 109 C N 6.331 125.483 119.300 -0.246 0.000 2.417 109 C HA 0.862 5.326 4.460 0.007 0.000 0.324 109 C C -0.092 174.832 174.990 -0.110 0.000 1.240 109 C CA -0.752 58.184 59.018 -0.136 0.000 1.632 109 C CB 0.852 28.541 27.740 -0.085 0.000 2.241 109 C HN 0.925 nan 8.230 nan 0.000 0.499 110 V N 0.393 120.257 119.914 -0.083 0.000 3.007 110 V HA 1.003 5.127 4.120 0.007 0.000 0.311 110 V C -0.074 175.992 176.094 -0.047 0.000 1.120 110 V CA -0.430 61.837 62.300 -0.056 0.000 0.980 110 V CB 1.588 33.381 31.823 -0.050 0.000 1.033 110 V HN 1.081 nan 8.190 nan 0.000 0.429 111 G N 0.720 109.499 108.800 -0.035 0.000 2.335 111 G HA2 0.442 4.407 3.960 0.007 0.000 0.314 111 G HA3 0.442 4.407 3.960 0.007 0.000 0.314 111 G C 0.291 175.176 174.900 -0.026 0.000 1.129 111 G CA -0.087 44.988 45.100 -0.040 0.000 0.912 111 G HN 0.929 nan 8.290 nan 0.000 0.443 112 E N 2.522 122.704 120.200 -0.030 0.000 2.110 112 E HA -0.116 4.239 4.350 0.007 0.000 0.193 112 E C 1.953 178.545 176.600 -0.013 0.000 0.988 112 E CA 0.842 57.232 56.400 -0.016 0.000 0.804 112 E CB 0.175 29.863 29.700 -0.019 0.000 0.745 112 E HN 0.634 nan 8.360 nan 0.000 0.458 113 R N -0.451 120.036 120.500 -0.022 0.000 2.276 113 R HA 0.028 4.372 4.340 0.007 0.000 0.196 113 R C 2.187 178.480 176.300 -0.013 0.000 0.961 113 R CA 1.220 57.311 56.100 -0.015 0.000 1.024 113 R CB 0.192 30.480 30.300 -0.019 0.000 0.940 113 R HN 0.225 nan 8.270 nan 0.000 0.480 114 T N -3.705 110.840 114.554 -0.015 0.000 3.038 114 T HA 0.098 4.452 4.350 0.007 0.000 0.244 114 T C 0.887 175.587 174.700 0.001 0.000 1.016 114 T CA 0.192 62.285 62.100 -0.010 0.000 1.098 114 T CB 0.443 69.301 68.868 -0.017 0.000 0.954 114 T HN -0.165 nan 8.240 nan 0.000 0.469 115 T N 2.190 116.746 114.554 0.004 0.000 2.786 115 T HA 0.653 5.007 4.350 0.007 0.000 0.283 115 T C 0.470 175.173 174.700 0.004 0.000 0.992 115 T CA -0.602 61.504 62.100 0.010 0.000 0.954 115 T CB 1.311 70.188 68.868 0.015 0.000 0.934 115 T HN 0.513 nan 8.240 nan 0.000 0.440 116 G N 1.221 110.022 108.800 0.002 0.000 2.559 116 G HA2 0.240 4.205 3.960 0.007 0.000 0.235 116 G HA3 0.240 4.205 3.960 0.007 0.000 0.235 116 G C 1.524 176.423 174.900 -0.001 0.000 1.266 116 G CA -0.149 44.951 45.100 0.000 0.000 0.847 116 G HN 0.787 nan 8.290 nan 0.000 0.583 117 V N -0.575 119.349 119.914 0.017 0.000 2.469 117 V HA -0.121 4.004 4.120 0.007 0.000 0.251 117 V C 2.091 178.160 176.094 -0.041 0.000 1.064 117 V CA 2.317 64.648 62.300 0.052 0.000 1.066 117 V CB -0.403 31.499 31.823 0.131 0.000 0.667 117 V HN 0.551 nan 8.190 nan 0.000 0.461 118 E N 0.681 120.843 120.200 -0.063 0.000 2.150 118 E HA -0.042 4.313 4.350 0.007 0.000 0.193 118 E C 2.297 178.804 176.600 -0.156 0.000 0.985 118 E CA 1.452 57.773 56.400 -0.132 0.000 0.814 118 E CB -0.439 29.215 29.700 -0.076 0.000 0.752 118 E HN 0.633 nan 8.360 nan 0.000 0.466 119 V N 1.095 120.950 119.914 -0.098 0.000 2.488 119 V HA -0.131 3.993 4.120 0.007 0.000 0.246 119 V C 2.327 178.357 176.094 -0.106 0.000 1.046 119 V CA 0.845 63.096 62.300 -0.082 0.000 1.053 119 V CB -0.330 31.471 31.823 -0.036 0.000 0.679 119 V HN 0.169 nan 8.190 nan 0.000 0.458 120 I N 0.111 120.622 120.570 -0.099 0.000 2.163 120 I HA -0.290 3.885 4.170 0.007 0.000 0.243 120 I C 2.747 178.724 176.117 -0.233 0.000 1.085 120 I CA 1.907 63.153 61.300 -0.090 0.000 1.347 120 I CB -0.429 37.582 38.000 0.019 0.000 1.044 120 I HN 0.264 nan 8.210 nan 0.000 0.408 121 R N 1.228 121.387 120.500 -0.568 0.000 2.097 121 R HA -0.284 4.061 4.340 0.007 0.000 0.236 121 R C 2.280 178.312 176.300 -0.446 0.000 1.135 121 R CA 2.382 57.864 56.100 -1.030 0.000 0.934 121 R CB -0.440 29.076 30.300 -1.305 0.000 0.846 121 R HN 0.366 nan 8.270 nan 0.000 0.431 122 E N 0.231 120.259 120.200 -0.286 0.000 2.049 122 E HA -0.246 4.108 4.350 0.007 0.000 0.198 122 E C 2.103 178.641 176.600 -0.105 0.000 1.007 122 E CA 2.043 58.360 56.400 -0.138 0.000 0.809 122 E CB -0.204 29.453 29.700 -0.072 0.000 0.749 122 E HN 0.487 nan 8.360 nan 0.000 0.450 123 I N 0.737 121.240 120.570 -0.112 0.000 2.118 123 I HA -0.340 3.835 4.170 0.007 0.000 0.241 123 I C 2.496 178.554 176.117 -0.098 0.000 1.070 123 I CA 1.316 62.555 61.300 -0.101 0.000 1.327 123 I CB -0.269 37.669 38.000 -0.103 0.000 1.034 123 I HN 0.237 nan 8.210 nan 0.000 0.405 124 I N 0.341 120.841 120.570 -0.116 0.000 2.179 124 I HA -0.307 3.868 4.170 0.007 0.000 0.242 124 I C 2.466 178.508 176.117 -0.125 0.000 1.088 124 I CA 1.623 62.862 61.300 -0.102 0.000 1.357 124 I CB -0.254 37.721 38.000 -0.042 0.000 1.051 124 I HN 0.171 nan 8.210 nan 0.000 0.409 125 I N 0.245 120.732 120.570 -0.139 0.000 2.163 125 I HA -0.305 3.870 4.170 0.007 0.000 0.243 125 I C 2.555 178.574 176.117 -0.162 0.000 1.085 125 I CA 1.715 62.919 61.300 -0.159 0.000 1.347 125 I CB -0.627 37.305 38.000 -0.112 0.000 1.044 125 I HN 0.250 nan 8.210 nan 0.000 0.408 126 T N 0.882 115.362 114.554 -0.123 0.000 2.684 126 T HA -0.234 4.121 4.350 0.007 0.000 0.267 126 T C 1.718 176.311 174.700 -0.178 0.000 1.036 126 T CA 1.559 63.565 62.100 -0.156 0.000 1.148 126 T CB -0.555 68.164 68.868 -0.248 0.000 0.863 126 T HN 0.245 nan 8.240 nan 0.000 0.436 127 F N 1.543 121.316 119.950 -0.296 0.000 2.120 127 F HA -0.110 4.421 4.527 0.008 0.000 0.300 127 F C 1.926 177.457 175.800 -0.449 0.000 1.095 127 F CA 1.313 59.118 58.000 -0.325 0.000 1.249 127 F CB -0.353 38.465 39.000 -0.303 0.000 0.995 127 F HN 0.068 nan 8.300 nan 0.000 0.480 128 L N -0.718 120.257 121.223 -0.414 0.000 2.131 128 L HA -0.147 4.197 4.340 0.007 0.000 0.206 128 L C 2.318 178.930 176.870 -0.431 0.000 1.087 128 L CA 1.082 55.466 54.840 -0.759 0.000 0.767 128 L CB -0.627 40.729 42.059 -1.172 0.000 0.917 128 L HN 0.178 nan 8.230 nan 0.000 0.441 129 Q N -0.889 118.750 119.800 -0.268 0.000 2.269 129 Q HA 0.017 4.362 4.340 0.007 0.000 0.201 129 Q C 0.251 176.229 176.000 -0.036 0.000 0.946 129 Q CA 0.473 56.251 55.803 -0.042 0.000 0.877 129 Q CB 0.202 28.921 28.738 -0.032 0.000 0.963 129 Q HN 0.353 nan 8.270 nan 0.000 0.472 130 T N 3.836 118.312 114.554 -0.131 0.000 2.761 130 T HA 0.225 4.579 4.350 0.007 0.000 0.296 130 T C -2.401 172.251 174.700 -0.080 0.000 0.934 130 T CA -1.206 60.824 62.100 -0.115 0.000 1.091 130 T CB 0.934 69.694 68.868 -0.181 0.000 0.896 130 T HN 0.004 nan 8.240 nan 0.000 0.515 131 P HA 0.261 nan 4.420 nan 0.000 0.277 131 P C -0.318 177.029 177.300 0.079 0.000 1.240 131 P CA -0.899 62.231 63.100 0.050 0.000 0.798 131 P CB 0.374 32.100 31.700 0.045 0.000 0.979 132 F N 2.257 122.186 119.950 -0.034 0.000 2.572 132 F HA 0.020 4.552 4.527 0.007 0.000 0.370 132 F C 1.622 177.421 175.800 -0.001 0.000 1.103 132 F CA 0.132 58.115 58.000 -0.029 0.000 1.286 132 F CB 0.313 39.309 39.000 -0.007 0.000 1.105 132 F HN 0.372 nan 8.300 nan 0.000 0.583 133 S N 3.534 118.942 115.700 -0.488 0.000 2.399 133 S HA 0.038 4.513 4.470 0.007 0.000 0.231 133 S C 1.818 176.060 174.600 -0.596 0.000 1.022 133 S CA 0.713 58.658 58.200 -0.426 0.000 0.983 133 S CB -1.004 62.066 63.200 -0.216 0.000 0.803 133 S HN 1.908 nan 8.310 nan 0.000 0.480 134 G N 0.462 108.466 108.800 -1.326 0.000 2.179 134 G HA2 -0.284 3.680 3.960 0.007 0.000 0.260 134 G HA3 -0.284 3.680 3.960 0.007 0.000 0.260 134 G C -0.125 174.552 174.900 -0.371 0.000 0.977 134 G CA 0.303 44.951 45.100 -0.755 0.000 0.641 134 G HN 0.613 nan 8.290 nan 0.000 0.533 135 E N 0.284 120.301 120.200 -0.306 0.000 2.415 135 E HA 0.368 4.722 4.350 0.007 0.000 0.262 135 E C 1.354 177.891 176.600 -0.106 0.000 1.038 135 E CA 0.469 56.785 56.400 -0.139 0.000 0.921 135 E CB 0.500 30.128 29.700 -0.119 0.000 0.950 135 E HN 0.427 nan 8.360 nan 0.000 0.438 136 E N 3.519 123.656 120.200 -0.105 0.000 2.065 136 E HA -0.352 4.002 4.350 0.007 0.000 0.201 136 E C 1.861 178.409 176.600 -0.086 0.000 1.016 136 E CA 1.922 58.281 56.400 -0.069 0.000 0.818 136 E CB 0.061 29.721 29.700 -0.067 0.000 0.749 136 E HN 0.551 nan 8.360 nan 0.000 0.453 137 R N -0.583 119.791 120.500 -0.210 0.000 2.081 137 R HA -0.171 4.173 4.340 0.007 0.000 0.235 137 R C 2.038 178.249 176.300 -0.149 0.000 1.131 137 R CA 2.000 57.966 56.100 -0.223 0.000 0.960 137 R CB -0.977 29.129 30.300 -0.323 0.000 0.856 137 R HN 0.405 nan 8.270 nan 0.000 0.436 138 H N 0.689 119.774 119.070 0.026 0.000 2.326 138 H HA -0.024 4.537 4.556 0.008 0.000 0.301 138 H C 2.308 177.766 175.328 0.217 0.000 1.081 138 H CA 1.358 57.486 56.048 0.133 0.000 1.334 138 H CB 0.009 29.917 29.762 0.244 0.000 1.385 138 H HN -0.058 nan 8.280 nan 0.000 0.504 139 V N 0.952 121.076 119.914 0.350 0.000 2.287 139 V HA -0.292 3.832 4.120 0.007 0.000 0.248 139 V C 2.498 178.672 176.094 0.132 0.000 1.053 139 V CA 2.103 64.567 62.300 0.274 0.000 1.027 139 V CB -0.502 31.452 31.823 0.218 0.000 0.646 139 V HN 0.356 nan 8.190 nan 0.000 0.447 140 R N -0.132 120.417 120.500 0.082 0.000 2.073 140 R HA -0.181 4.163 4.340 0.007 0.000 0.234 140 R C 2.553 178.884 176.300 0.051 0.000 1.134 140 R CA 1.783 57.910 56.100 0.046 0.000 0.952 140 R CB -0.160 30.150 30.300 0.015 0.000 0.850 140 R HN 0.426 nan 8.270 nan 0.000 0.433 141 R N -0.040 120.501 120.500 0.068 0.000 2.075 141 R HA -0.048 4.297 4.340 0.007 0.000 0.232 141 R C 2.317 178.656 176.300 0.064 0.000 1.126 141 R CA 1.656 57.797 56.100 0.069 0.000 0.963 141 R CB -0.319 30.036 30.300 0.092 0.000 0.858 141 R HN 0.262 nan 8.270 nan 0.000 0.435 142 I N 0.546 121.158 120.570 0.070 0.000 2.286 142 I HA -0.248 3.926 4.170 0.007 0.000 0.248 142 I C 2.390 178.519 176.117 0.019 0.000 1.115 142 I CA 1.214 62.529 61.300 0.025 0.000 1.392 142 I CB -0.182 37.800 38.000 -0.030 0.000 1.065 142 I HN 0.133 nan 8.210 nan 0.000 0.418 143 E N 1.574 121.793 120.200 0.031 0.000 2.106 143 E HA -0.202 4.153 4.350 0.007 0.000 0.192 143 E C 1.993 178.607 176.600 0.025 0.000 0.984 143 E CA 1.504 57.919 56.400 0.025 0.000 0.806 143 E CB -0.061 29.657 29.700 0.029 0.000 0.750 143 E HN 0.314 nan 8.360 nan 0.000 0.458 144 K N -0.145 120.273 120.400 0.030 0.000 2.211 144 K HA -0.023 4.301 4.320 0.007 0.000 0.203 144 K C 2.091 178.711 176.600 0.034 0.000 1.050 144 K CA 1.120 57.425 56.287 0.030 0.000 0.945 144 K CB -0.093 32.426 32.500 0.031 0.000 0.732 144 K HN 0.255 nan 8.250 nan 0.000 0.451 145 I N 0.494 121.085 120.570 0.034 0.000 2.252 145 I HA -0.248 3.926 4.170 0.007 0.000 0.245 145 I C 2.596 178.734 176.117 0.035 0.000 1.102 145 I CA 1.014 62.336 61.300 0.036 0.000 1.385 145 I CB -0.226 37.792 38.000 0.030 0.000 1.064 145 I HN 0.121 nan 8.210 nan 0.000 0.414 146 R N 1.158 121.673 120.500 0.025 0.000 2.105 146 R HA -0.170 4.174 4.340 0.007 0.000 0.239 146 R C 2.313 178.629 176.300 0.026 0.000 1.135 146 R CA 1.554 57.667 56.100 0.022 0.000 0.967 146 R CB -0.173 30.135 30.300 0.013 0.000 0.861 146 R HN 0.383 nan 8.270 nan 0.000 0.442 147 A N 0.497 123.331 122.820 0.024 0.000 1.968 147 A HA -0.056 4.268 4.320 0.007 0.000 0.217 147 A C 2.025 179.625 177.584 0.025 0.000 1.169 147 A CA 0.918 52.966 52.037 0.018 0.000 0.638 147 A CB -0.298 18.710 19.000 0.013 0.000 0.812 147 A HN 0.308 nan 8.150 nan 0.000 0.446 148 I N -0.283 120.317 120.570 0.050 0.000 2.179 148 I HA -0.275 3.900 4.170 0.007 0.000 0.242 148 I C 2.427 178.639 176.117 0.158 0.000 1.088 148 I CA 1.632 62.992 61.300 0.099 0.000 1.357 148 I CB -0.526 37.540 38.000 0.109 0.000 1.051 148 I HN 0.387 nan 8.210 nan 0.000 0.409 149 E N 1.095 121.360 120.200 0.108 0.000 2.070 149 E HA -0.264 4.090 4.350 0.007 0.000 0.197 149 E C 2.340 178.993 176.600 0.088 0.000 1.004 149 E CA 1.580 58.043 56.400 0.104 0.000 0.805 149 E CB -0.280 29.454 29.700 0.058 0.000 0.744 149 E HN 0.545 nan 8.360 nan 0.000 0.451 150 A N 1.132 123.977 122.820 0.042 0.000 1.969 150 A HA -0.157 4.167 4.320 0.007 0.000 0.218 150 A C 2.222 179.794 177.584 -0.021 0.000 1.169 150 A CA 1.630 53.675 52.037 0.014 0.000 0.635 150 A CB -0.471 18.532 19.000 0.003 0.000 0.810 150 A HN 0.316 nan 8.150 nan 0.000 0.445 151 S N -0.945 114.714 115.700 -0.068 0.000 2.561 151 S HA 0.025 4.499 4.470 0.007 0.000 0.225 151 S C 0.782 175.163 174.600 -0.365 0.000 0.977 151 S CA -0.017 58.060 58.200 -0.203 0.000 0.926 151 S CB -0.383 62.670 63.200 -0.245 0.000 0.769 151 S HN 0.646 nan 8.310 nan 0.000 0.533 152 H N 0.000 119.074 119.070 0.006 0.000 2.539 152 H HA 0.000 4.561 4.556 0.008 0.000 0.296 152 H CA 0.000 56.051 56.048 0.006 0.000 1.023 152 H CB 0.000 29.767 29.762 0.007 0.000 1.292 152 H HN 0.000 nan 8.280 nan 0.000 0.496