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 3cxc_1_V DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.228 176.300 -0.120 0.000 1.140 1 M CA 0.000 55.168 55.300 -0.220 0.000 0.988 1 M CB 0.000 32.508 32.600 -0.153 0.000 1.302 2 H N 1.721 120.760 119.070 -0.051 0.000 2.533 2 H HA 0.849 5.405 4.556 -0.000 0.000 0.343 2 H C -0.051 175.266 175.328 -0.018 0.000 1.160 2 H CA -0.736 55.316 56.048 0.007 0.000 1.218 2 H CB 1.933 31.732 29.762 0.062 0.000 1.566 2 H HN 0.746 nan 8.280 nan 0.000 0.522 3 A N 3.253 126.164 122.820 0.153 0.000 2.276 3 A HA 0.417 4.737 4.320 -0.000 0.000 0.316 3 A C -0.783 176.847 177.584 0.075 0.000 1.229 3 A CA -0.567 51.508 52.037 0.063 0.000 0.851 3 A CB 0.363 19.380 19.000 0.029 0.000 1.165 3 A HN 0.548 nan 8.150 nan 0.000 0.513 4 L N 3.069 124.325 121.223 0.054 0.000 2.317 4 L HA 0.624 4.964 4.340 -0.000 0.000 0.281 4 L C -1.080 175.821 176.870 0.052 0.000 1.024 4 L CA -0.734 54.148 54.840 0.069 0.000 0.810 4 L CB 1.961 44.045 42.059 0.042 0.000 1.240 4 L HN 0.460 nan 8.230 nan 0.000 0.427 5 V N 3.557 123.505 119.914 0.055 0.000 2.488 5 V HA 0.204 4.324 4.120 -0.000 0.000 0.293 5 V C -0.164 175.974 176.094 0.073 0.000 1.027 5 V CA -0.656 61.677 62.300 0.056 0.000 0.862 5 V CB 1.591 33.428 31.823 0.024 0.000 1.008 5 V HN 0.778 nan 8.190 nan 0.000 0.428 6 Q N 3.834 123.687 119.800 0.088 0.000 2.313 6 Q HA 0.384 4.724 4.340 -0.000 0.000 0.266 6 Q C -0.131 175.927 176.000 0.096 0.000 0.989 6 Q CA 0.162 56.020 55.803 0.092 0.000 0.890 6 Q CB 0.949 29.728 28.738 0.069 0.000 1.200 6 Q HN 0.808 nan 8.270 nan 0.000 0.396 7 L N 2.963 124.245 121.223 0.099 0.000 2.878 7 L HA 0.360 4.700 4.340 -0.000 0.000 0.253 7 L C 0.236 177.167 176.870 0.102 0.000 1.135 7 L CA -0.055 54.836 54.840 0.085 0.000 0.943 7 L CB 0.492 42.552 42.059 0.002 0.000 1.307 7 L HN 0.552 nan 8.230 nan 0.000 0.545 8 R N -0.092 120.492 120.500 0.141 0.000 2.670 8 R HA 0.511 4.851 4.340 -0.000 0.000 0.289 8 R C 0.176 176.569 176.300 0.155 0.000 0.965 8 R CA -0.541 55.660 56.100 0.169 0.000 0.899 8 R CB 1.890 32.340 30.300 0.250 0.000 1.173 8 R HN -0.022 nan 8.270 nan 0.000 0.456 9 G N 0.658 109.522 108.800 0.108 0.000 2.712 9 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.258 9 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.258 9 G C 0.624 175.537 174.900 0.022 0.000 1.241 9 G CA -0.147 44.987 45.100 0.056 0.000 0.923 9 G HN 0.846 nan 8.290 nan 0.000 0.548 10 E N -1.665 118.521 120.200 -0.023 0.000 2.140 10 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 10 E C 0.725 177.287 176.600 -0.062 0.000 0.973 10 E CA -0.149 56.206 56.400 -0.075 0.000 0.829 10 E CB -0.204 29.451 29.700 -0.076 0.000 0.781 10 E HN 0.144 nan 8.360 nan 0.000 0.466 11 V N 3.499 123.398 119.914 -0.026 0.000 2.583 11 V HA -0.154 3.966 4.120 -0.000 0.000 0.302 11 V C 0.297 176.379 176.094 -0.021 0.000 1.033 11 V CA 0.952 63.240 62.300 -0.021 0.000 1.194 11 V CB -0.599 31.221 31.823 -0.005 0.000 0.879 11 V HN 0.531 nan 8.190 nan 0.000 0.482 12 N N 0.495 119.169 118.700 -0.042 0.000 2.967 12 N HA -0.196 4.544 4.740 -0.000 0.000 0.212 12 N C 0.200 175.643 175.510 -0.111 0.000 0.884 12 N CA 1.694 54.709 53.050 -0.058 0.000 1.030 12 N CB -0.837 37.634 38.487 -0.027 0.000 1.018 12 N HN 0.906 nan 8.380 nan 0.000 0.596 13 M N 0.972 120.493 119.600 -0.132 0.000 2.211 13 M HA 0.301 4.781 4.480 -0.000 0.000 0.356 13 M C 0.339 176.491 176.300 -0.247 0.000 1.216 13 M CA -0.214 54.931 55.300 -0.257 0.000 1.134 13 M CB 0.629 32.867 32.600 -0.603 0.000 1.564 13 M HN -0.033 nan 8.290 nan 0.000 0.463 14 H N 2.950 121.955 119.070 -0.108 0.000 3.163 14 H HA -0.065 4.491 4.556 -0.000 0.000 0.321 14 H C 0.890 176.145 175.328 -0.121 0.000 1.006 14 H CA 0.994 56.993 56.048 -0.082 0.000 1.344 14 H CB 0.352 30.088 29.762 -0.044 0.000 1.272 14 H HN 0.855 nan 8.280 nan 0.000 0.594 15 T N 1.745 116.334 114.554 0.059 0.000 2.708 15 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 15 T C 1.522 176.205 174.700 -0.029 0.000 1.037 15 T CA 1.532 63.626 62.100 -0.010 0.000 1.146 15 T CB -0.125 68.742 68.868 -0.001 0.000 0.865 15 T HN 0.716 nan 8.240 nan 0.000 0.435 16 D N 1.134 121.527 120.400 -0.013 0.000 2.263 16 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 16 D C 1.883 178.154 176.300 -0.049 0.000 0.971 16 D CA 0.666 54.645 54.000 -0.035 0.000 0.867 16 D CB -0.547 40.229 40.800 -0.041 0.000 0.929 16 D HN 0.410 nan 8.370 nan 0.000 0.492 17 I N -0.068 120.469 120.570 -0.055 0.000 2.339 17 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 17 I C 2.792 178.811 176.117 -0.163 0.000 1.096 17 I CA 0.584 61.821 61.300 -0.106 0.000 1.408 17 I CB -0.377 37.515 38.000 -0.179 0.000 1.092 17 I HN 0.024 nan 8.210 nan 0.000 0.423 18 Q N 1.100 120.787 119.800 -0.189 0.000 2.061 18 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 18 Q C 1.750 177.664 176.000 -0.144 0.000 0.984 18 Q CA 2.063 57.754 55.803 -0.188 0.000 0.846 18 Q CB 0.067 28.709 28.738 -0.161 0.000 0.902 18 Q HN 0.399 nan 8.270 nan 0.000 0.421 19 D N -0.527 119.811 120.400 -0.105 0.000 2.104 19 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 19 D C 1.881 178.126 176.300 -0.091 0.000 0.994 19 D CA 1.887 55.837 54.000 -0.085 0.000 0.830 19 D CB -0.456 40.309 40.800 -0.058 0.000 0.959 19 D HN 0.304 nan 8.370 nan 0.000 0.452 20 T N 1.283 115.788 114.554 -0.082 0.000 2.684 20 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 20 T C 2.226 176.877 174.700 -0.082 0.000 1.036 20 T CA 0.617 62.676 62.100 -0.068 0.000 1.148 20 T CB -0.382 68.455 68.868 -0.052 0.000 0.863 20 T HN 0.146 nan 8.240 nan 0.000 0.436 21 L N 0.528 121.684 121.223 -0.111 0.000 2.127 21 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 21 L C 2.711 179.452 176.870 -0.214 0.000 1.089 21 L CA 1.422 56.183 54.840 -0.131 0.000 0.757 21 L CB -0.503 41.468 42.059 -0.145 0.000 0.899 21 L HN 0.364 nan 8.230 nan 0.000 0.434 22 E N -0.492 119.553 120.200 -0.259 0.000 2.208 22 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 22 E C 2.256 178.731 176.600 -0.207 0.000 0.988 22 E CA 0.813 56.965 56.400 -0.413 0.000 0.828 22 E CB 0.043 29.578 29.700 -0.274 0.000 0.763 22 E HN 0.497 nan 8.360 nan 0.000 0.478 23 M N 0.110 119.650 119.600 -0.100 0.000 2.419 23 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 23 M C 1.242 177.544 176.300 0.004 0.000 1.082 23 M CA 0.864 56.146 55.300 -0.029 0.000 1.119 23 M CB 0.262 32.846 32.600 -0.027 0.000 1.398 23 M HN 0.063 nan 8.290 nan 0.000 0.453 24 L N 0.745 121.957 121.223 -0.019 0.000 2.783 24 L HA 0.138 4.478 4.340 -0.000 0.000 0.236 24 L C 0.038 176.910 176.870 0.003 0.000 1.225 24 L CA -0.299 54.556 54.840 0.026 0.000 1.026 24 L CB -0.570 41.504 42.059 0.024 0.000 1.314 24 L HN 0.386 nan 8.230 nan 0.000 0.489 25 N N 1.189 119.885 118.700 -0.007 0.000 2.714 25 N HA -0.214 4.526 4.740 -0.000 0.000 0.250 25 N C -0.046 175.495 175.510 0.053 0.000 1.117 25 N CA 1.212 54.303 53.050 0.069 0.000 0.719 25 N CB -1.364 37.188 38.487 0.110 0.000 1.081 25 N HN 0.595 nan 8.380 nan 0.000 0.557 26 I N -2.351 118.132 120.570 -0.145 0.000 2.362 26 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 26 I C 0.315 176.232 176.117 -0.334 0.000 0.994 26 I CA -0.607 60.662 61.300 -0.052 0.000 1.158 26 I CB 1.205 39.203 38.000 -0.003 0.000 1.315 26 I HN -0.088 nan 8.210 nan 0.000 0.451 27 H N 4.479 123.482 119.070 -0.113 0.000 3.058 27 H HA 0.449 5.005 4.556 -0.000 0.000 0.266 27 H C -0.660 174.244 175.328 -0.707 0.000 1.135 27 H CA -0.210 55.619 56.048 -0.365 0.000 1.174 27 H CB 0.259 29.777 29.762 -0.407 0.000 1.581 27 H HN 0.575 nan 8.280 nan 0.000 0.553 28 H N -0.900 118.021 119.070 -0.249 0.000 2.985 28 H HA 0.262 4.818 4.556 -0.000 0.000 0.360 28 H C -0.467 174.708 175.328 -0.256 0.000 1.221 28 H CA -0.925 54.892 56.048 -0.386 0.000 1.121 28 H CB 1.637 30.903 29.762 -0.826 0.000 1.854 28 H HN -0.125 nan 8.280 nan 0.000 0.551 29 V N 2.370 122.285 119.914 0.001 0.000 2.740 29 V HA -0.063 4.057 4.120 -0.000 0.000 0.303 29 V C 0.699 176.840 176.094 0.077 0.000 1.054 29 V CA 0.344 62.668 62.300 0.041 0.000 1.106 29 V CB 0.326 32.179 31.823 0.049 0.000 0.957 29 V HN 0.888 nan 8.190 nan 0.000 0.486 30 N N 0.848 119.620 118.700 0.121 0.000 2.965 30 N HA -0.179 4.561 4.740 -0.000 0.000 0.232 30 N C 0.223 175.883 175.510 0.250 0.000 0.913 30 N CA 1.161 54.306 53.050 0.159 0.000 0.981 30 N CB -1.365 37.197 38.487 0.127 0.000 1.077 30 N HN 0.895 nan 8.380 nan 0.000 0.589 31 H N -0.357 118.761 119.070 0.080 0.000 2.562 31 H HA 0.408 4.964 4.556 -0.000 0.000 0.352 31 H C 0.247 175.606 175.328 0.051 0.000 1.125 31 H CA 0.101 56.195 56.048 0.076 0.000 1.379 31 H CB 1.458 31.290 29.762 0.117 0.000 1.464 31 H HN 0.303 nan 8.280 nan 0.000 0.563 32 C N 3.174 122.538 119.300 0.106 0.000 2.563 32 C HA 0.569 5.029 4.460 -0.000 0.000 0.314 32 C C 0.055 175.061 174.990 0.026 0.000 1.199 32 C CA -0.151 58.900 59.018 0.056 0.000 1.564 32 C CB 1.432 29.189 27.740 0.028 0.000 2.173 32 C HN 0.847 nan 8.230 nan 0.000 0.485 33 T N 4.118 118.684 114.554 0.020 0.000 2.906 33 T HA 0.631 4.980 4.350 -0.000 0.000 0.295 33 T C -1.442 173.244 174.700 -0.023 0.000 1.075 33 T CA -0.502 61.595 62.100 -0.004 0.000 1.005 33 T CB 1.084 69.953 68.868 0.001 0.000 1.136 33 T HN 0.702 nan 8.240 nan 0.000 0.498 34 L N 3.650 124.842 121.223 -0.052 0.000 2.301 34 L HA 0.648 4.988 4.340 -0.000 0.000 0.278 34 L C -0.071 176.710 176.870 -0.149 0.000 1.022 34 L CA -1.072 53.724 54.840 -0.074 0.000 0.854 34 L CB 1.274 43.289 42.059 -0.074 0.000 1.226 34 L HN 0.366 nan 8.230 nan 0.000 0.429 35 V N 5.043 124.843 119.914 -0.189 0.000 2.472 35 V HA 0.615 4.735 4.120 -0.000 0.000 0.290 35 V C -2.279 173.553 176.094 -0.436 0.000 1.037 35 V CA -2.025 60.025 62.300 -0.416 0.000 0.908 35 V CB 2.203 33.775 31.823 -0.419 0.000 0.985 35 V HN 0.428 nan 8.190 nan 0.000 0.454 36 P HA 0.220 nan 4.420 nan 0.000 0.272 36 P C -0.937 176.203 177.300 -0.266 0.000 1.240 36 P CA -0.056 62.831 63.100 -0.355 0.000 0.791 36 P CB 0.343 31.888 31.700 -0.257 0.000 0.978 37 E N 0.569 120.665 120.200 -0.175 0.000 2.136 37 E HA 0.205 4.555 4.350 -0.000 0.000 0.246 37 E C -0.490 176.099 176.600 -0.017 0.000 1.017 37 E CA -0.130 56.189 56.400 -0.135 0.000 0.883 37 E CB 0.107 29.667 29.700 -0.234 0.000 1.199 37 E HN 0.387 nan 8.360 nan 0.000 0.447 38 T N 0.364 114.972 114.554 0.091 0.000 2.949 38 T HA 0.114 4.464 4.350 -0.000 0.000 0.287 38 T C 0.796 175.535 174.700 0.065 0.000 1.034 38 T CA -0.825 61.335 62.100 0.099 0.000 1.018 38 T CB 1.577 70.549 68.868 0.174 0.000 1.135 38 T HN 0.163 nan 8.240 nan 0.000 0.532 39 D N 1.013 121.427 120.400 0.024 0.000 2.097 39 D HA -0.094 4.546 4.640 -0.000 0.000 0.195 39 D C 2.242 178.533 176.300 -0.015 0.000 0.989 39 D CA 1.408 55.411 54.000 0.004 0.000 0.827 39 D CB -0.357 40.438 40.800 -0.008 0.000 0.966 39 D HN 0.583 nan 8.370 nan 0.000 0.456 40 A N 0.156 122.942 122.820 -0.057 0.000 1.883 40 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 40 A C 2.166 179.656 177.584 -0.156 0.000 1.186 40 A CA 1.232 53.185 52.037 -0.139 0.000 0.624 40 A CB -1.161 17.698 19.000 -0.235 0.000 0.822 40 A HN 0.291 nan 8.150 nan 0.000 0.444 41 Y N -0.923 119.350 120.300 -0.045 0.000 2.242 41 Y HA -0.154 4.396 4.550 -0.000 0.000 0.291 41 Y C 2.737 178.595 175.900 -0.071 0.000 1.137 41 Y CA 1.645 59.711 58.100 -0.057 0.000 1.181 41 Y CB -0.142 38.282 38.460 -0.061 0.000 0.989 41 Y HN 0.230 nan 8.280 nan 0.000 0.527 42 R N -0.042 120.514 120.500 0.093 0.000 2.080 42 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 42 R C 2.555 178.852 176.300 -0.005 0.000 1.137 42 R CA 1.539 57.655 56.100 0.026 0.000 0.943 42 R CB -0.916 29.401 30.300 0.028 0.000 0.846 42 R HN 0.446 nan 8.270 nan 0.000 0.431 43 G N 0.358 109.153 108.800 -0.008 0.000 2.475 43 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 43 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 43 G C 1.387 176.274 174.900 -0.023 0.000 1.125 43 G CA 0.972 46.061 45.100 -0.017 0.000 0.755 43 G HN 0.242 nan 8.290 nan 0.000 0.565 44 M N 0.398 119.983 119.600 -0.023 0.000 2.098 44 M HA -0.032 4.448 4.480 -0.000 0.000 0.262 44 M C 2.851 179.133 176.300 -0.031 0.000 1.072 44 M CA 1.545 56.833 55.300 -0.020 0.000 1.133 44 M CB -0.524 32.076 32.600 0.000 0.000 1.344 44 M HN 0.211 nan 8.290 nan 0.000 0.414 45 V N -1.192 118.679 119.914 -0.072 0.000 2.913 45 V HA -0.040 4.080 4.120 -0.000 0.000 0.260 45 V C 2.200 178.202 176.094 -0.152 0.000 1.098 45 V CA 1.563 63.754 62.300 -0.182 0.000 1.121 45 V CB -1.338 30.218 31.823 -0.445 0.000 0.714 45 V HN 0.343 nan 8.190 nan 0.000 0.487 46 A N 0.642 123.416 122.820 -0.077 0.000 1.898 46 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 46 A C 2.385 179.994 177.584 0.042 0.000 1.181 46 A CA 1.942 53.979 52.037 -0.000 0.000 0.620 46 A CB -0.611 18.396 19.000 0.013 0.000 0.819 46 A HN 0.607 nan 8.150 nan 0.000 0.442 47 K N -0.427 119.990 120.400 0.029 0.000 2.097 47 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 47 K C 1.420 178.083 176.600 0.104 0.000 1.049 47 K CA 1.482 57.801 56.287 0.053 0.000 0.933 47 K CB -0.127 32.385 32.500 0.019 0.000 0.717 47 K HN 0.227 nan 8.250 nan 0.000 0.442 48 V N 2.086 122.052 119.914 0.087 0.000 3.406 48 V HA -0.138 3.982 4.120 -0.000 0.000 0.263 48 V C 1.944 178.183 176.094 0.241 0.000 1.172 48 V CA 0.682 63.071 62.300 0.148 0.000 1.140 48 V CB -0.457 31.403 31.823 0.061 0.000 0.784 48 V HN 0.485 nan 8.190 nan 0.000 0.467 49 N N 1.698 120.510 118.700 0.186 0.000 2.171 49 N HA -0.291 4.449 4.740 -0.000 0.000 0.200 49 N C 1.220 176.837 175.510 0.178 0.000 0.991 49 N CA 2.453 55.643 53.050 0.233 0.000 0.906 49 N CB -0.140 38.464 38.487 0.195 0.000 1.060 49 N HN 0.549 nan 8.380 nan 0.000 0.510 50 D N -1.395 119.063 120.400 0.096 0.000 2.349 50 D HA -0.053 4.587 4.640 -0.000 0.000 0.224 50 D C 0.275 176.296 176.300 -0.465 0.000 1.029 50 D CA 0.425 54.301 54.000 -0.207 0.000 0.879 50 D CB -0.085 40.483 40.800 -0.385 0.000 0.906 50 D HN 0.406 nan 8.370 nan 0.000 0.528 51 F N 0.105 120.077 119.950 0.036 0.000 2.724 51 F HA 0.228 4.755 4.527 -0.000 0.000 0.310 51 F C 0.360 176.177 175.800 0.028 0.000 1.107 51 F CA -0.362 57.648 58.000 0.017 0.000 1.218 51 F CB 0.832 39.837 39.000 0.008 0.000 1.042 51 F HN -0.292 nan 8.300 nan 0.000 0.540 52 V N -0.226 119.804 119.914 0.194 0.000 3.156 52 V HA 0.908 5.028 4.120 -0.000 0.000 0.310 52 V C -1.310 174.859 176.094 0.124 0.000 1.234 52 V CA -1.003 61.396 62.300 0.165 0.000 1.065 52 V CB 2.236 34.180 31.823 0.201 0.000 1.088 52 V HN -0.043 nan 8.190 nan 0.000 0.451 53 A N 2.141 125.004 122.820 0.073 0.000 2.398 53 A HA 0.941 5.261 4.320 -0.000 0.000 0.301 53 A C -1.250 176.268 177.584 -0.110 0.000 1.041 53 A CA -0.355 51.602 52.037 -0.134 0.000 0.711 53 A CB 1.208 20.060 19.000 -0.246 0.000 1.240 53 A HN 1.497 nan 8.150 nan 0.000 0.420 54 F N 0.173 119.935 119.950 -0.313 0.000 2.662 54 F HA 0.960 5.487 4.527 -0.000 0.000 0.312 54 F C 0.037 175.640 175.800 -0.328 0.000 1.113 54 F CA -0.399 57.440 58.000 -0.268 0.000 0.951 54 F CB 1.219 40.113 39.000 -0.176 0.000 1.344 54 F HN 1.449 nan 8.300 nan 0.000 0.462 55 G N 0.423 109.150 108.800 -0.122 0.000 2.328 55 G HA2 0.334 4.294 3.960 -0.000 0.000 0.299 55 G HA3 0.334 4.294 3.960 -0.000 0.000 0.299 55 G C -2.346 172.605 174.900 0.085 0.000 1.435 55 G CA -0.959 44.006 45.100 -0.224 0.000 0.865 55 G HN 1.062 nan 8.290 nan 0.000 0.601 56 E N 1.250 121.595 120.200 0.241 0.000 2.223 56 E HA 0.493 4.843 4.350 -0.000 0.000 0.282 56 E C -2.010 174.650 176.600 0.100 0.000 1.046 56 E CA -1.657 54.888 56.400 0.242 0.000 0.857 56 E CB 1.330 31.158 29.700 0.214 0.000 1.055 56 E HN 0.258 nan 8.360 nan 0.000 0.409 57 P HA 0.070 nan 4.420 nan 0.000 0.282 57 P C -0.804 176.516 177.300 0.034 0.000 1.259 57 P CA -0.606 62.517 63.100 0.038 0.000 0.826 57 P CB 1.415 33.129 31.700 0.023 0.000 1.064 58 S N 0.477 116.196 115.700 0.031 0.000 2.592 58 S HA 0.053 4.523 4.470 -0.000 0.000 0.271 58 S C 1.456 176.077 174.600 0.034 0.000 1.326 58 S CA -0.118 58.102 58.200 0.034 0.000 1.024 58 S CB 0.893 64.112 63.200 0.032 0.000 0.921 58 S HN 0.472 nan 8.310 nan 0.000 0.527 59 Q N 1.498 121.325 119.800 0.047 0.000 1.998 59 Q HA -0.258 4.082 4.340 -0.000 0.000 0.209 59 Q C 1.800 177.824 176.000 0.041 0.000 1.002 59 Q CA 2.752 58.589 55.803 0.057 0.000 0.858 59 Q CB -0.670 28.122 28.738 0.090 0.000 0.932 59 Q HN 0.911 nan 8.270 nan 0.000 0.416 60 E N -0.733 119.489 120.200 0.037 0.000 2.055 60 E HA -0.274 4.076 4.350 -0.000 0.000 0.209 60 E C 2.100 178.712 176.600 0.019 0.000 1.036 60 E CA 1.900 58.316 56.400 0.027 0.000 0.849 60 E CB -0.620 29.094 29.700 0.023 0.000 0.767 60 E HN 0.456 nan 8.360 nan 0.000 0.461 61 T N 1.991 116.556 114.554 0.018 0.000 2.624 61 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 61 T C 1.866 176.570 174.700 0.008 0.000 1.041 61 T CA 1.524 63.632 62.100 0.013 0.000 1.159 61 T CB -0.453 68.424 68.868 0.015 0.000 0.863 61 T HN 0.041 nan 8.240 nan 0.000 0.434 62 L N 1.315 122.543 121.223 0.008 0.000 2.013 62 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 62 L C 2.321 179.188 176.870 -0.005 0.000 1.073 62 L CA 1.837 56.675 54.840 -0.002 0.000 0.753 62 L CB -0.884 41.172 42.059 -0.005 0.000 0.890 62 L HN 0.313 nan 8.230 nan 0.000 0.432 63 E N -1.272 118.931 120.200 0.006 0.000 2.058 63 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 63 E C 1.922 178.523 176.600 0.001 0.000 0.997 63 E CA 1.972 58.376 56.400 0.007 0.000 0.801 63 E CB -0.190 29.522 29.700 0.019 0.000 0.746 63 E HN 0.583 nan 8.360 nan 0.000 0.450 64 T N 0.686 115.241 114.554 0.002 0.000 2.684 64 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 64 T C 2.088 176.781 174.700 -0.012 0.000 1.036 64 T CA 1.245 63.344 62.100 -0.003 0.000 1.148 64 T CB -0.336 68.531 68.868 -0.001 0.000 0.863 64 T HN -0.024 nan 8.240 nan 0.000 0.436 65 V N 1.550 121.457 119.914 -0.012 0.000 2.255 65 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 65 V C 2.559 178.633 176.094 -0.034 0.000 1.051 65 V CA 1.548 63.837 62.300 -0.019 0.000 1.018 65 V CB -0.746 31.067 31.823 -0.016 0.000 0.641 65 V HN 0.425 nan 8.190 nan 0.000 0.445 66 L N -0.131 121.071 121.223 -0.034 0.000 2.013 66 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 66 L C 2.698 179.535 176.870 -0.054 0.000 1.073 66 L CA 1.868 56.679 54.840 -0.049 0.000 0.753 66 L CB -0.760 41.276 42.059 -0.038 0.000 0.890 66 L HN 0.407 nan 8.230 nan 0.000 0.432 67 A N -1.447 121.353 122.820 -0.032 0.000 1.930 67 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 67 A C 2.399 179.959 177.584 -0.040 0.000 1.175 67 A CA 2.357 54.378 52.037 -0.027 0.000 0.627 67 A CB -0.698 18.297 19.000 -0.007 0.000 0.815 67 A HN 0.405 nan 8.150 nan 0.000 0.443 68 T N -2.096 112.435 114.554 -0.039 0.000 2.976 68 T HA 0.034 4.384 4.350 -0.000 0.000 0.257 68 T C 1.367 176.035 174.700 -0.053 0.000 1.051 68 T CA 0.784 62.860 62.100 -0.041 0.000 1.141 68 T CB -0.090 68.759 68.868 -0.033 0.000 0.881 68 T HN 0.324 nan 8.240 nan 0.000 0.461 69 R N 0.696 121.160 120.500 -0.061 0.000 2.600 69 R HA 0.518 4.858 4.340 -0.000 0.000 0.392 69 R C -0.053 176.183 176.300 -0.107 0.000 1.032 69 R CA -0.167 55.888 56.100 -0.074 0.000 1.139 69 R CB 0.285 30.552 30.300 -0.054 0.000 1.400 69 R HN 0.325 nan 8.270 nan 0.000 0.566 70 A N 1.094 123.836 122.820 -0.130 0.000 2.293 70 A HA 0.591 4.911 4.320 -0.000 0.000 0.302 70 A C -0.261 177.179 177.584 -0.239 0.000 1.119 70 A CA -0.195 51.739 52.037 -0.172 0.000 0.823 70 A CB 1.036 19.931 19.000 -0.175 0.000 1.097 70 A HN 0.157 nan 8.150 nan 0.000 0.491 71 E N 0.974 121.018 120.200 -0.259 0.000 2.393 71 E HA 0.430 4.779 4.350 -0.000 0.000 0.273 71 E C -2.818 173.574 176.600 -0.347 0.000 0.918 71 E CA -1.948 54.274 56.400 -0.297 0.000 0.773 71 E CB 2.085 31.674 29.700 -0.186 0.000 1.275 71 E HN 0.385 nan 8.360 nan 0.000 0.451 72 P HA 0.032 nan 4.420 nan 0.000 0.274 72 P C 0.476 177.719 177.300 -0.095 0.000 1.237 72 P CA -0.404 62.546 63.100 -0.250 0.000 0.793 72 P CB 0.576 32.209 31.700 -0.113 0.000 0.977 73 L N 0.352 121.565 121.223 -0.017 0.000 2.450 73 L HA -0.090 4.250 4.340 -0.000 0.000 0.225 73 L C 0.431 177.300 176.870 -0.002 0.000 1.145 73 L CA 1.939 56.779 54.840 0.000 0.000 0.801 73 L CB -0.922 41.157 42.059 0.032 0.000 0.924 73 L HN 0.456 nan 8.230 nan 0.000 0.447 74 E N -2.199 118.001 120.200 -0.000 0.000 2.388 74 E HA 0.512 4.862 4.350 -0.000 0.000 0.289 74 E C -0.315 176.288 176.600 0.004 0.000 0.944 74 E CA -0.099 56.303 56.400 0.003 0.000 0.792 74 E CB 1.501 31.212 29.700 0.018 0.000 1.239 74 E HN 0.025 nan 8.360 nan 0.000 0.412 75 G N 2.316 111.113 108.800 -0.004 0.000 2.663 75 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.686 75 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.686 75 G C -0.116 174.769 174.900 -0.026 0.000 1.288 75 G CA -0.429 44.670 45.100 -0.000 0.000 0.836 75 G HN 0.601 nan 8.290 nan 0.000 0.584 76 D N 0.430 120.821 120.400 -0.014 0.000 2.224 76 D HA 0.191 4.831 4.640 -0.000 0.000 0.205 76 D C 2.077 178.351 176.300 -0.043 0.000 0.965 76 D CA 1.365 55.348 54.000 -0.028 0.000 0.852 76 D CB -0.303 40.492 40.800 -0.008 0.000 0.947 76 D HN 1.277 nan 8.370 nan 0.000 0.494 77 A N 1.818 124.633 122.820 -0.009 0.000 2.591 77 A HA -0.163 4.157 4.320 -0.000 0.000 0.265 77 A C -0.166 177.337 177.584 -0.135 0.000 0.946 77 A CA 0.406 52.450 52.037 0.011 0.000 0.928 77 A CB -0.102 18.989 19.000 0.151 0.000 0.816 77 A HN -0.033 nan 8.150 nan 0.000 0.466 78 D N 1.510 121.876 120.400 -0.057 0.000 2.425 78 D HA 0.325 4.965 4.640 -0.000 0.000 0.247 78 D C 0.045 176.224 176.300 -0.201 0.000 1.147 78 D CA 0.158 54.096 54.000 -0.104 0.000 0.879 78 D CB 0.991 41.786 40.800 -0.010 0.000 1.179 78 D HN 0.214 nan 8.370 nan 0.000 0.456 79 V N 4.046 123.771 119.914 -0.315 0.000 2.299 79 V HA 0.153 4.273 4.120 -0.000 0.000 0.255 79 V C -0.017 176.061 176.094 -0.027 0.000 1.100 79 V CA -0.473 61.619 62.300 -0.346 0.000 0.938 79 V CB -0.008 31.512 31.823 -0.506 0.000 1.139 79 V HN 0.498 nan 8.190 nan 0.000 0.490 80 D N 1.404 121.888 120.400 0.140 0.000 2.506 80 D HA 0.299 4.939 4.640 -0.000 0.000 0.254 80 D C 0.790 177.205 176.300 0.191 0.000 1.089 80 D CA -0.842 53.235 54.000 0.128 0.000 1.050 80 D CB 0.732 41.597 40.800 0.107 0.000 1.221 80 D HN 0.075 nan 8.370 nan 0.000 0.589 81 D N -0.218 120.263 120.400 0.135 0.000 2.127 81 D HA -0.258 4.382 4.640 -0.000 0.000 0.190 81 D C 1.517 177.909 176.300 0.154 0.000 1.000 81 D CA 1.710 55.790 54.000 0.132 0.000 0.839 81 D CB -0.074 40.778 40.800 0.088 0.000 0.955 81 D HN 0.737 nan 8.370 nan 0.000 0.446 82 E N -0.211 120.069 120.200 0.134 0.000 2.049 82 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 82 E C 2.155 178.838 176.600 0.139 0.000 1.007 82 E CA 1.439 57.902 56.400 0.104 0.000 0.809 82 E CB -0.327 29.424 29.700 0.086 0.000 0.749 82 E HN 0.373 nan 8.360 nan 0.000 0.450 83 W N 0.599 121.951 121.300 0.087 0.000 2.315 83 W HA -0.304 4.356 4.660 -0.000 0.000 0.323 83 W C 2.199 178.827 176.519 0.181 0.000 1.233 83 W CA 2.224 59.671 57.345 0.171 0.000 1.267 83 W CB -0.588 28.956 29.460 0.139 0.000 1.160 83 W HN -0.023 nan 8.180 nan 0.000 0.474 84 V N 1.220 121.474 119.914 0.566 0.000 2.250 84 V HA -0.406 3.714 4.120 -0.000 0.000 0.250 84 V C 2.399 178.616 176.094 0.205 0.000 1.060 84 V CA 2.555 65.123 62.300 0.446 0.000 1.030 84 V CB -1.964 30.049 31.823 0.317 0.000 0.643 84 V HN 0.409 nan 8.190 nan 0.000 0.445 85 A N -0.396 122.495 122.820 0.117 0.000 1.855 85 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 85 A C 2.113 179.649 177.584 -0.079 0.000 1.191 85 A CA 1.718 53.775 52.037 0.033 0.000 0.613 85 A CB -0.536 18.479 19.000 0.025 0.000 0.829 85 A HN 0.640 nan 8.150 nan 0.000 0.442 86 E N -1.338 118.753 120.200 -0.181 0.000 2.472 86 E HA -0.133 4.217 4.350 -0.000 0.000 0.200 86 E C 1.091 177.336 176.600 -0.591 0.000 1.046 86 E CA 0.806 56.987 56.400 -0.365 0.000 0.871 86 E CB -0.077 29.359 29.700 -0.440 0.000 0.806 86 E HN 0.721 nan 8.360 nan 0.000 0.533 87 H N -1.160 117.667 119.070 -0.405 0.000 2.926 87 H HA 0.189 4.745 4.556 -0.000 0.000 0.249 87 H C 0.673 175.875 175.328 -0.210 0.000 0.963 87 H CA 0.525 56.271 56.048 -0.503 0.000 1.158 87 H CB 1.003 29.974 29.762 -1.319 0.000 1.445 87 H HN -0.036 nan 8.280 nan 0.000 0.452 88 T N 0.829 115.419 114.554 0.061 0.000 2.922 88 T HA 0.117 4.467 4.350 -0.000 0.000 0.281 88 T C 0.716 175.477 174.700 0.102 0.000 1.005 88 T CA -0.624 61.586 62.100 0.182 0.000 0.982 88 T CB 1.366 70.458 68.868 0.372 0.000 1.158 88 T HN 0.054 nan 8.240 nan 0.000 0.566 89 D N -0.436 120.009 120.400 0.076 0.000 2.363 89 D HA 0.076 4.716 4.640 -0.000 0.000 0.226 89 D C 0.035 176.024 176.300 -0.518 0.000 1.020 89 D CA 0.853 54.706 54.000 -0.245 0.000 0.892 89 D CB 0.052 40.619 40.800 -0.389 0.000 0.900 89 D HN 0.410 nan 8.370 nan 0.000 0.531 90 Y N 0.486 120.822 120.300 0.060 0.000 2.593 90 Y HA 0.247 4.797 4.550 -0.000 0.000 0.330 90 Y C 1.501 177.429 175.900 0.047 0.000 1.223 90 Y CA -0.925 57.212 58.100 0.062 0.000 1.350 90 Y CB 0.762 39.275 38.460 0.087 0.000 1.499 90 Y HN -0.304 nan 8.280 nan 0.000 0.554 91 D N -0.910 119.601 120.400 0.185 0.000 2.423 91 D HA 0.070 4.710 4.640 -0.000 0.000 0.212 91 D C -0.523 175.847 176.300 0.117 0.000 1.060 91 D CA 0.686 54.749 54.000 0.105 0.000 0.872 91 D CB 0.572 41.409 40.800 0.062 0.000 1.012 91 D HN 0.636 nan 8.370 nan 0.000 0.503 92 D N -0.771 119.721 120.400 0.152 0.000 2.692 92 D HA 0.127 4.767 4.640 -0.000 0.000 0.303 92 D C 1.039 177.417 176.300 0.130 0.000 1.278 92 D CA -0.691 53.385 54.000 0.126 0.000 0.852 92 D CB 0.776 41.629 40.800 0.087 0.000 1.375 92 D HN -0.217 nan 8.370 nan 0.000 0.453 93 I N 0.299 120.929 120.570 0.101 0.000 2.118 93 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 93 I C 2.234 178.382 176.117 0.052 0.000 1.070 93 I CA 1.710 63.053 61.300 0.071 0.000 1.327 93 I CB -0.337 37.694 38.000 0.052 0.000 1.034 93 I HN 0.332 nan 8.210 nan 0.000 0.405 94 S N 0.725 116.461 115.700 0.059 0.000 2.374 94 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 94 S C 2.103 176.759 174.600 0.092 0.000 1.037 94 S CA 1.464 59.703 58.200 0.064 0.000 1.024 94 S CB -0.911 62.319 63.200 0.051 0.000 0.861 94 S HN 0.682 nan 8.310 nan 0.000 0.456 95 G N 1.669 110.537 108.800 0.114 0.000 2.440 95 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 95 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 95 G C 1.364 176.299 174.900 0.057 0.000 1.154 95 G CA 1.043 46.264 45.100 0.202 0.000 0.767 95 G HN 0.398 nan 8.290 nan 0.000 0.552 96 L N 1.466 122.613 121.223 -0.128 0.000 1.961 96 L HA 0.171 4.511 4.340 -0.000 0.000 0.210 96 L C 3.168 179.862 176.870 -0.294 0.000 1.072 96 L CA 2.351 56.895 54.840 -0.493 0.000 0.749 96 L CB -1.179 40.748 42.059 -0.219 0.000 0.889 96 L HN 0.263 nan 8.230 nan 0.000 0.432 97 A N -0.644 122.113 122.820 -0.104 0.000 1.909 97 A HA -0.378 3.942 4.320 -0.000 0.000 0.221 97 A C 2.347 179.913 177.584 -0.030 0.000 1.223 97 A CA 2.550 54.556 52.037 -0.051 0.000 0.658 97 A CB -1.590 17.415 19.000 0.008 0.000 0.831 97 A HN 0.610 nan 8.150 nan 0.000 0.462 98 F N 0.841 120.741 119.950 -0.083 0.000 2.091 98 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 98 F C 2.550 178.318 175.800 -0.053 0.000 1.103 98 F CA 1.526 59.501 58.000 -0.042 0.000 1.228 98 F CB -0.567 38.435 39.000 0.003 0.000 0.984 98 F HN 0.264 nan 8.300 nan 0.000 0.477 99 A N 0.284 123.040 122.820 -0.106 0.000 1.972 99 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 99 A C 2.322 179.782 177.584 -0.208 0.000 1.169 99 A CA 1.701 53.646 52.037 -0.153 0.000 0.635 99 A CB -1.051 17.819 19.000 -0.215 0.000 0.810 99 A HN 0.511 nan 8.150 nan 0.000 0.446 100 L N -0.848 120.246 121.223 -0.214 0.000 2.005 100 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 100 L C 2.609 179.371 176.870 -0.179 0.000 1.072 100 L CA 1.118 55.858 54.840 -0.166 0.000 0.744 100 L CB -0.595 41.381 42.059 -0.138 0.000 0.895 100 L HN 0.365 nan 8.230 nan 0.000 0.433 101 L N -0.189 120.913 121.223 -0.203 0.000 2.012 101 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 101 L C 2.578 179.292 176.870 -0.259 0.000 1.073 101 L CA 1.750 56.469 54.840 -0.203 0.000 0.748 101 L CB -0.614 41.334 42.059 -0.186 0.000 0.891 101 L HN 0.389 nan 8.230 nan 0.000 0.431 102 S N -0.992 114.464 115.700 -0.407 0.000 2.660 102 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 102 S C 0.513 174.990 174.600 -0.205 0.000 0.966 102 S CA 0.031 58.012 58.200 -0.364 0.000 0.940 102 S CB -0.526 62.322 63.200 -0.585 0.000 0.773 102 S HN 0.496 nan 8.310 nan 0.000 0.535 103 E N -0.001 120.094 120.200 -0.174 0.000 2.269 103 E HA -0.252 4.098 4.350 -0.000 0.000 0.223 103 E C 0.431 176.991 176.600 -0.066 0.000 1.244 103 E CA 0.696 57.028 56.400 -0.114 0.000 0.713 103 E CB -1.289 28.348 29.700 -0.104 0.000 1.178 103 E HN 0.611 nan 8.360 nan 0.000 0.370 104 E N -0.209 119.960 120.200 -0.052 0.000 2.364 104 E HA 0.101 4.451 4.350 -0.000 0.000 0.196 104 E C 0.458 177.086 176.600 0.048 0.000 0.990 104 E CA 1.104 57.511 56.400 0.012 0.000 0.886 104 E CB 0.824 30.556 29.700 0.053 0.000 0.866 104 E HN 0.242 nan 8.360 nan 0.000 0.493 105 T N -1.891 112.679 114.554 0.027 0.000 2.731 105 T HA 0.521 4.871 4.350 -0.000 0.000 0.300 105 T C -1.164 173.536 174.700 -0.000 0.000 1.283 105 T CA -0.106 62.023 62.100 0.049 0.000 1.005 105 T CB 0.945 69.889 68.868 0.126 0.000 1.420 105 T HN 0.110 nan 8.240 nan 0.000 0.503 106 T N -0.472 114.091 114.554 0.016 0.000 2.831 106 T HA 0.573 4.923 4.350 -0.000 0.000 0.287 106 T C 1.234 175.937 174.700 0.006 0.000 1.070 106 T CA -0.860 61.235 62.100 -0.008 0.000 1.010 106 T CB 0.747 69.615 68.868 -0.000 0.000 1.264 106 T HN 0.420 nan 8.240 nan 0.000 0.532 107 L N -0.019 121.199 121.223 -0.008 0.000 2.201 107 L HA 0.052 4.392 4.340 -0.000 0.000 0.212 107 L C 3.154 180.041 176.870 0.028 0.000 1.105 107 L CA 0.935 55.775 54.840 -0.001 0.000 0.775 107 L CB -0.411 41.633 42.059 -0.025 0.000 0.913 107 L HN 0.637 nan 8.230 nan 0.000 0.440 108 R N 0.117 120.637 120.500 0.032 0.000 2.057 108 R HA -0.122 4.217 4.340 -0.000 0.000 0.229 108 R C 2.087 178.427 176.300 0.066 0.000 1.136 108 R CA 1.205 57.332 56.100 0.046 0.000 0.952 108 R CB -0.292 30.034 30.300 0.043 0.000 0.848 108 R HN 0.382 nan 8.270 nan 0.000 0.430 109 E N 0.564 120.805 120.200 0.067 0.000 2.233 109 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 109 E C 1.090 177.758 176.600 0.113 0.000 1.004 109 E CA 0.953 57.402 56.400 0.083 0.000 0.819 109 E CB 0.083 29.832 29.700 0.083 0.000 0.738 109 E HN 0.280 nan 8.360 nan 0.000 0.478 110 Q N -0.724 119.155 119.800 0.131 0.000 2.201 110 Q HA 0.146 4.486 4.340 -0.000 0.000 0.217 110 Q C 0.738 176.869 176.000 0.220 0.000 0.860 110 Q CA 0.402 56.319 55.803 0.190 0.000 0.984 110 Q CB 0.950 29.820 28.738 0.220 0.000 1.095 110 Q HN 0.357 nan 8.270 nan 0.000 0.477 111 G N 1.157 110.051 108.800 0.158 0.000 2.225 111 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 111 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 111 G C -0.103 174.888 174.900 0.152 0.000 1.024 111 G CA 0.244 45.440 45.100 0.160 0.000 0.784 111 G HN 0.333 nan 8.290 nan 0.000 0.507 112 L N 0.395 121.668 121.223 0.083 0.000 2.334 112 L HA 0.587 4.927 4.340 -0.000 0.000 0.276 112 L C 1.144 177.996 176.870 -0.031 0.000 1.014 112 L CA -0.750 54.075 54.840 -0.024 0.000 0.815 112 L CB 1.891 43.916 42.059 -0.056 0.000 1.268 112 L HN 0.233 nan 8.230 nan 0.000 0.428 113 S N 3.017 118.678 115.700 -0.065 0.000 2.563 113 S HA 0.078 4.548 4.470 -0.000 0.000 0.294 113 S C -1.619 172.961 174.600 -0.034 0.000 1.279 113 S CA -0.800 57.375 58.200 -0.042 0.000 1.069 113 S CB 0.660 63.822 63.200 -0.064 0.000 0.828 113 S HN 0.410 nan 8.310 nan 0.000 0.497 114 P HA 0.081 nan 4.420 nan 0.000 0.234 114 P C -0.211 177.087 177.300 -0.004 0.000 1.167 114 P CA 0.682 63.783 63.100 0.002 0.000 0.763 114 P CB -0.025 31.693 31.700 0.031 0.000 0.835 115 T N 0.517 115.063 114.554 -0.014 0.000 2.829 115 T HA 0.474 4.824 4.350 -0.000 0.000 0.280 115 T C -0.240 174.399 174.700 -0.103 0.000 0.999 115 T CA -0.510 61.571 62.100 -0.032 0.000 0.983 115 T CB 1.204 70.077 68.868 0.009 0.000 0.968 115 T HN -0.166 nan 8.240 nan 0.000 0.446 116 L N 3.746 124.908 121.223 -0.101 0.000 2.283 116 L HA 0.438 4.778 4.340 -0.000 0.000 0.281 116 L C 0.515 177.283 176.870 -0.169 0.000 1.033 116 L CA -0.683 54.087 54.840 -0.116 0.000 0.848 116 L CB 0.646 42.665 42.059 -0.067 0.000 1.226 116 L HN 0.417 nan 8.230 nan 0.000 0.429 117 R N 4.533 124.868 120.500 -0.275 0.000 2.272 117 R HA 0.376 4.716 4.340 -0.000 0.000 0.334 117 R C -0.324 175.922 176.300 -0.090 0.000 1.117 117 R CA -0.280 55.603 56.100 -0.362 0.000 0.966 117 R CB 0.308 30.328 30.300 -0.467 0.000 1.049 117 R HN 0.532 nan 8.270 nan 0.000 0.477 118 L N 1.339 122.565 121.223 0.006 0.000 2.490 118 L HA 0.290 4.630 4.340 -0.000 0.000 0.245 118 L C 0.667 177.600 176.870 0.104 0.000 1.185 118 L CA -0.674 54.201 54.840 0.059 0.000 0.813 118 L CB 0.189 42.290 42.059 0.070 0.000 1.233 118 L HN 0.538 nan 8.230 nan 0.000 0.489 119 H N -0.299 118.782 119.070 0.018 0.000 2.544 119 H HA 0.358 4.914 4.556 -0.000 0.000 0.342 119 H C -2.469 172.875 175.328 0.025 0.000 1.185 119 H CA -1.822 54.236 56.048 0.017 0.000 1.264 119 H CB 1.827 31.592 29.762 0.003 0.000 1.607 119 H HN 0.208 nan 8.280 nan 0.000 0.550 120 P HA 0.029 nan 4.420 nan 0.000 0.266 120 P C -2.566 174.782 177.300 0.082 0.000 1.195 120 P CA -0.832 62.197 63.100 -0.119 0.000 0.768 120 P CB 0.147 31.697 31.700 -0.250 0.000 0.838 121 P HA -0.041 nan 4.420 nan 0.000 0.263 121 P C -0.401 176.939 177.300 0.068 0.000 1.195 121 P CA 0.441 63.589 63.100 0.080 0.000 0.762 121 P CB 0.526 32.270 31.700 0.073 0.000 0.799 122 R N 2.776 123.326 120.500 0.084 0.000 2.370 122 R HA 0.303 4.643 4.340 -0.000 0.000 0.309 122 R C 1.388 177.707 176.300 0.031 0.000 1.059 122 R CA 0.384 56.519 56.100 0.059 0.000 0.981 122 R CB -0.546 29.776 30.300 0.037 0.000 0.972 122 R HN 0.870 nan 8.270 nan 0.000 0.437 123 G N 1.507 110.317 108.800 0.016 0.000 2.157 123 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.248 123 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.248 123 G C 0.556 175.452 174.900 -0.007 0.000 0.979 123 G CA 0.170 45.274 45.100 0.006 0.000 0.650 123 G HN 1.196 nan 8.290 nan 0.000 0.529 124 G N -0.511 108.269 108.800 -0.032 0.000 2.880 124 G HA2 0.203 4.163 3.960 -0.000 0.000 0.617 124 G HA3 0.203 4.163 3.960 -0.000 0.000 0.617 124 G C -0.020 174.866 174.900 -0.023 0.000 1.493 124 G CA 0.515 45.554 45.100 -0.102 0.000 0.916 124 G HN 2.149 nan 8.290 nan 0.000 0.553 125 H N -1.202 117.886 119.070 0.030 0.000 2.669 125 H HA 0.632 5.188 4.556 -0.000 0.000 0.318 125 H C -0.086 175.258 175.328 0.027 0.000 1.429 125 H CA -0.258 55.811 56.048 0.035 0.000 1.460 125 H CB 1.421 31.211 29.762 0.045 0.000 1.784 125 H HN 0.334 nan 8.280 nan 0.000 0.750 126 D N -0.203 120.344 120.400 0.246 0.000 2.324 126 D HA 0.197 4.837 4.640 -0.000 0.000 0.235 126 D C 0.668 177.043 176.300 0.125 0.000 1.095 126 D CA 1.043 55.121 54.000 0.130 0.000 0.871 126 D CB -0.040 40.781 40.800 0.035 0.000 0.906 126 D HN 0.828 nan 8.370 nan 0.000 0.522 127 G N 0.072 109.003 108.800 0.218 0.000 2.770 127 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.686 127 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.686 127 G C 0.134 174.983 174.900 -0.086 0.000 1.180 127 G CA -0.411 44.760 45.100 0.117 0.000 0.767 127 G HN 0.225 nan 8.290 nan 0.000 0.646 128 V N -1.737 118.143 119.914 -0.057 0.000 3.099 128 V HA 0.497 4.617 4.120 -0.000 0.000 0.356 128 V C 1.209 177.220 176.094 -0.138 0.000 1.364 128 V CA 0.585 62.808 62.300 -0.128 0.000 1.229 128 V CB 0.081 31.855 31.823 -0.082 0.000 1.227 128 V HN 0.674 nan 8.190 nan 0.000 0.493 129 K N -0.414 119.892 120.400 -0.157 0.000 2.412 129 K HA 0.360 4.680 4.320 -0.000 0.000 0.202 129 K C -0.186 176.025 176.600 -0.649 0.000 1.102 129 K CA -0.050 56.022 56.287 -0.358 0.000 1.027 129 K CB 0.597 32.887 32.500 -0.350 0.000 0.931 129 K HN 0.580 nan 8.250 nan 0.000 0.557 130 H N 0.108 119.130 119.070 -0.081 0.000 2.961 130 H HA 0.270 4.826 4.556 -0.000 0.000 0.371 130 H C -2.649 172.621 175.328 -0.096 0.000 1.190 130 H CA -1.887 54.113 56.048 -0.079 0.000 1.138 130 H CB 2.231 31.955 29.762 -0.063 0.000 1.816 130 H HN -0.124 nan 8.280 nan 0.000 0.551 131 P HA 0.057 nan 4.420 nan 0.000 0.289 131 P C 0.874 178.126 177.300 -0.080 0.000 1.299 131 P CA -0.394 62.681 63.100 -0.042 0.000 0.766 131 P CB 1.462 33.139 31.700 -0.038 0.000 1.226 132 V N 0.353 120.171 119.914 -0.159 0.000 2.307 132 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 132 V C 2.429 178.432 176.094 -0.153 0.000 1.045 132 V CA 1.951 64.111 62.300 -0.234 0.000 1.024 132 V CB -1.382 30.207 31.823 -0.389 0.000 0.651 132 V HN 0.541 nan 8.190 nan 0.000 0.449 133 K N -0.062 120.268 120.400 -0.116 0.000 2.442 133 K HA -0.170 4.150 4.320 -0.000 0.000 0.199 133 K C 1.626 178.183 176.600 -0.073 0.000 1.044 133 K CA 1.199 57.435 56.287 -0.084 0.000 0.941 133 K CB -0.095 32.369 32.500 -0.061 0.000 0.759 133 K HN 0.577 nan 8.250 nan 0.000 0.472 134 E N -0.961 119.196 120.200 -0.071 0.000 2.498 134 E HA 0.058 4.407 4.350 -0.000 0.000 0.203 134 E C 0.578 177.112 176.600 -0.109 0.000 1.013 134 E CA 0.150 56.501 56.400 -0.081 0.000 0.927 134 E CB 0.964 30.636 29.700 -0.048 0.000 1.012 134 E HN 0.423 nan 8.360 nan 0.000 0.482 135 G N 0.949 109.693 108.800 -0.093 0.000 2.176 135 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.232 135 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.232 135 G C 0.523 175.388 174.900 -0.058 0.000 0.986 135 G CA -0.180 44.868 45.100 -0.086 0.000 0.643 135 G HN 0.456 nan 8.290 nan 0.000 0.522 136 G N -1.060 107.718 108.800 -0.037 0.000 2.574 136 G HA2 0.514 4.474 3.960 -0.000 0.000 0.248 136 G HA3 0.514 4.474 3.960 -0.000 0.000 0.248 136 G C 0.478 175.333 174.900 -0.075 0.000 1.422 136 G CA 0.738 45.836 45.100 -0.004 0.000 1.051 136 G HN 0.518 nan 8.290 nan 0.000 0.560 137 Q N -1.554 118.191 119.800 -0.091 0.000 2.127 137 Q HA 0.349 4.689 4.340 -0.000 0.000 0.222 137 Q C 0.142 176.154 176.000 0.020 0.000 0.794 137 Q CA -0.101 55.657 55.803 -0.075 0.000 1.010 137 Q CB 0.098 28.747 28.738 -0.148 0.000 1.170 137 Q HN 0.406 nan 8.270 nan 0.000 0.479 138 L N -0.312 120.889 121.223 -0.037 0.000 2.421 138 L HA 0.753 5.093 4.340 -0.000 0.000 0.263 138 L C 0.970 177.845 176.870 0.008 0.000 1.122 138 L CA -0.097 54.737 54.840 -0.009 0.000 0.804 138 L CB 0.870 42.883 42.059 -0.076 0.000 1.150 138 L HN 0.305 nan 8.230 nan 0.000 0.457 139 G N 1.225 110.040 108.800 0.023 0.000 2.632 139 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.224 139 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.224 139 G C -0.528 174.096 174.900 -0.460 0.000 1.341 139 G CA -0.320 44.740 45.100 -0.066 0.000 0.880 139 G HN 0.753 nan 8.290 nan 0.000 0.566 140 K N 0.546 120.474 120.400 -0.786 0.000 2.350 140 K HA 0.427 4.747 4.320 -0.000 0.000 0.279 140 K C 0.474 176.878 176.600 -0.326 0.000 1.027 140 K CA -0.068 55.542 56.287 -1.128 0.000 0.969 140 K CB 0.049 32.146 32.500 -0.673 0.000 0.954 140 K HN 0.636 nan 8.250 nan 0.000 0.474 141 H N 0.954 119.699 119.070 -0.541 0.000 2.771 141 H HA 0.184 4.740 4.556 -0.000 0.000 0.344 141 H C -0.700 174.518 175.328 -0.183 0.000 1.260 141 H CA -1.251 54.628 56.048 -0.281 0.000 1.276 141 H CB 1.459 31.092 29.762 -0.216 0.000 1.881 141 H HN 0.602 nan 8.280 nan 0.000 0.615 142 D N -0.255 120.160 120.400 0.025 0.000 2.348 142 D HA 0.066 4.706 4.640 -0.000 0.000 0.249 142 D C 0.802 177.120 176.300 0.030 0.000 1.110 142 D CA -0.057 53.948 54.000 0.009 0.000 0.967 142 D CB 1.579 42.376 40.800 -0.005 0.000 1.139 142 D HN 0.435 nan 8.370 nan 0.000 0.466 143 T N 0.190 114.763 114.554 0.030 0.000 2.915 143 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 143 T C 1.509 176.228 174.700 0.032 0.000 1.071 143 T CA 1.075 63.197 62.100 0.037 0.000 1.132 143 T CB 0.060 68.952 68.868 0.040 0.000 0.878 143 T HN 0.486 nan 8.240 nan 0.000 0.479 144 E N 0.322 120.538 120.200 0.026 0.000 2.299 144 E HA 0.029 4.379 4.350 -0.000 0.000 0.193 144 E C 2.295 178.914 176.600 0.032 0.000 0.998 144 E CA 0.678 57.093 56.400 0.024 0.000 0.851 144 E CB -0.254 29.455 29.700 0.015 0.000 0.795 144 E HN 0.463 nan 8.360 nan 0.000 0.492 145 G N 1.559 110.384 108.800 0.041 0.000 2.394 145 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.214 145 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.214 145 G C 1.552 176.543 174.900 0.151 0.000 1.176 145 G CA 0.255 45.402 45.100 0.078 0.000 0.786 145 G HN 0.220 nan 8.290 nan 0.000 0.533 146 I N 1.593 122.224 120.570 0.102 0.000 2.286 146 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 146 I C 2.102 178.229 176.117 0.015 0.000 1.115 146 I CA 1.272 62.574 61.300 0.003 0.000 1.392 146 I CB -0.609 37.361 38.000 -0.049 0.000 1.065 146 I HN 0.084 nan 8.210 nan 0.000 0.418 147 D N 0.813 121.230 120.400 0.028 0.000 2.123 147 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 147 D C 1.870 178.187 176.300 0.030 0.000 0.992 147 D CA 1.164 55.179 54.000 0.025 0.000 0.833 147 D CB -0.190 40.625 40.800 0.025 0.000 0.954 147 D HN 0.309 nan 8.370 nan 0.000 0.455 148 D N -0.124 120.300 120.400 0.041 0.000 2.104 148 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 148 D C 2.159 178.490 176.300 0.052 0.000 0.994 148 D CA 0.533 54.559 54.000 0.044 0.000 0.830 148 D CB -0.256 40.573 40.800 0.048 0.000 0.959 148 D HN 0.141 nan 8.370 nan 0.000 0.452 149 L N 0.877 122.139 121.223 0.064 0.000 2.005 149 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 149 L C 2.421 179.318 176.870 0.046 0.000 1.072 149 L CA 1.308 56.188 54.840 0.066 0.000 0.744 149 L CB -0.633 41.459 42.059 0.055 0.000 0.895 149 L HN -0.007 nan 8.230 nan 0.000 0.433 150 L N -0.709 120.528 121.223 0.024 0.000 2.042 150 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 150 L C 2.542 179.427 176.870 0.025 0.000 1.076 150 L CA 1.709 56.561 54.840 0.019 0.000 0.749 150 L CB -0.582 41.481 42.059 0.007 0.000 0.893 150 L HN 0.381 nan 8.230 nan 0.000 0.432 151 E N -0.238 119.976 120.200 0.024 0.000 2.072 151 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 151 E C 2.271 178.884 176.600 0.023 0.000 0.985 151 E CA 1.050 57.461 56.400 0.019 0.000 0.801 151 E CB -0.110 29.600 29.700 0.017 0.000 0.750 151 E HN 0.487 nan 8.360 nan 0.000 0.452 152 A N 0.501 123.342 122.820 0.036 0.000 1.972 152 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 152 A C 1.961 179.583 177.584 0.064 0.000 1.169 152 A CA 1.176 53.239 52.037 0.044 0.000 0.635 152 A CB -0.239 18.794 19.000 0.056 0.000 0.810 152 A HN 0.175 nan 8.150 nan 0.000 0.446 153 M N -0.498 119.146 119.600 0.073 0.000 2.428 153 M HA 0.095 4.575 4.480 -0.000 0.000 0.239 153 M C 1.155 177.504 176.300 0.082 0.000 1.121 153 M CA -0.192 55.172 55.300 0.107 0.000 1.019 153 M CB -0.107 32.552 32.600 0.098 0.000 1.485 153 M HN 0.476 nan 8.290 nan 0.000 0.484 154 R N 0.000 120.521 120.500 0.035 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.103 56.100 0.005 0.000 0.921 154 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535