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 2fak_1_X DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QKSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KRSRRPYQVN DATA SEQUENCE VLIGGYDNKP ELYQIDYLGT KVELPYGAHG YSGFYTFSLL DHHYRPDMTT DATA SEQUENCE EEGLDLLKLC VQELEKRMPM DFKGVIVKIV DKDXGIRQVD DFQAQ 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 0.000 176.353 176.300 0.089 0.000 1.140 -1 M CA 0.000 55.360 55.300 0.100 0.000 0.988 -1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 I N 1.191 121.662 120.570 -0.166 0.000 2.365 2 I HA 0.288 4.458 4.170 0.000 0.000 0.291 2 I C -0.173 175.855 176.117 -0.149 0.000 1.004 2 I CA -0.215 60.938 61.300 -0.246 0.000 1.311 2 I CB 0.639 38.288 38.000 -0.585 0.000 1.401 2 I HN 0.232 nan 8.210 nan 0.000 0.491 3 I N 8.056 128.576 120.570 -0.083 0.000 2.540 3 I HA 0.355 4.525 4.170 0.000 0.000 0.280 3 I C -0.694 175.407 176.117 -0.027 0.000 1.083 3 I CA -0.235 61.044 61.300 -0.034 0.000 1.080 3 I CB 1.004 39.041 38.000 0.062 0.000 1.205 3 I HN 0.336 nan 8.210 nan 0.000 0.459 4 L N 4.502 125.697 121.223 -0.047 0.000 2.333 4 L HA 0.936 5.276 4.340 0.000 0.000 0.269 4 L C 0.300 177.175 176.870 0.009 0.000 1.010 4 L CA -0.718 54.112 54.840 -0.017 0.000 0.818 4 L CB 2.639 44.677 42.059 -0.035 0.000 1.306 4 L HN 0.625 nan 8.230 nan 0.000 0.430 5 G N 1.763 110.595 108.800 0.053 0.000 2.741 5 G HA2 0.619 4.579 3.960 0.000 0.000 0.293 5 G HA3 0.619 4.579 3.960 0.000 0.000 0.293 5 G C -2.104 172.858 174.900 0.103 0.000 1.457 5 G CA -0.248 44.886 45.100 0.058 0.000 1.098 5 G HN 0.341 nan 8.290 nan 0.000 0.536 6 I N 1.192 121.821 120.570 0.098 0.000 2.466 6 I HA 0.634 4.804 4.170 0.000 0.000 0.289 6 I C -0.175 176.026 176.117 0.140 0.000 1.026 6 I CA -1.382 60.005 61.300 0.146 0.000 1.078 6 I CB 1.810 39.899 38.000 0.147 0.000 1.249 6 I HN 0.475 nan 8.210 nan 0.000 0.429 7 R N 7.836 128.429 120.500 0.156 0.000 2.215 7 R HA 0.702 5.042 4.340 0.000 0.000 0.336 7 R C -0.996 175.464 176.300 0.267 0.000 0.996 7 R CA -0.551 55.637 56.100 0.146 0.000 0.847 7 R CB 0.824 31.155 30.300 0.053 0.000 1.127 7 R HN 0.607 nan 8.270 nan 0.000 0.465 8 V N 1.403 121.436 119.914 0.198 0.000 3.438 8 V HA 0.411 4.531 4.120 0.000 0.000 0.298 8 V C -0.034 176.128 176.094 0.112 0.000 1.148 8 V CA -1.096 61.302 62.300 0.164 0.000 0.994 8 V CB 0.939 32.829 31.823 0.113 0.000 1.236 8 V HN 0.774 nan 8.190 nan 0.000 0.455 9 Q N 0.834 120.673 119.800 0.066 0.000 2.478 9 Q HA 0.019 4.359 4.340 0.000 0.000 0.323 9 Q C 0.881 176.937 176.000 0.093 0.000 1.087 9 Q CA 1.450 57.288 55.803 0.057 0.000 1.056 9 Q CB -0.479 28.279 28.738 0.033 0.000 1.018 9 Q HN 0.786 nan 8.270 nan 0.000 0.387 10 K N 1.334 121.692 120.400 -0.070 0.000 6.552 10 K HA -0.378 3.942 4.320 0.000 0.000 0.431 10 K C 0.319 176.855 176.600 -0.107 0.000 0.629 10 K CA 2.366 58.607 56.287 -0.078 0.000 1.394 10 K CB -1.607 30.838 32.500 -0.091 0.000 0.877 10 K HN 0.841 nan 8.250 nan 0.000 0.885 11 S N 0.133 115.952 115.700 0.197 0.000 2.747 11 S HA 0.642 5.112 4.470 0.000 0.000 0.300 11 S C -0.253 174.435 174.600 0.147 0.000 1.121 11 S CA -1.004 57.312 58.200 0.193 0.000 0.995 11 S CB 2.305 65.575 63.200 0.116 0.000 1.113 11 S HN 0.154 nan 8.310 nan 0.000 0.547 12 V N 0.981 120.974 119.914 0.131 0.000 2.604 12 V HA 0.545 4.665 4.120 0.000 0.000 0.305 12 V C -0.856 175.286 176.094 0.079 0.000 1.043 12 V CA -0.662 61.697 62.300 0.098 0.000 0.888 12 V CB 1.159 33.033 31.823 0.085 0.000 0.995 12 V HN 0.849 nan 8.190 nan 0.000 0.429 13 I N 4.959 125.571 120.570 0.070 0.000 2.433 13 I HA 0.508 4.678 4.170 0.000 0.000 0.292 13 I C -0.597 175.533 176.117 0.022 0.000 1.001 13 I CA -0.273 61.053 61.300 0.045 0.000 1.119 13 I CB 1.684 39.714 38.000 0.050 0.000 1.289 13 I HN 0.335 nan 8.210 nan 0.000 0.438 14 L N 5.826 127.046 121.223 -0.005 0.000 2.333 14 L HA 0.817 5.157 4.340 0.000 0.000 0.280 14 L C -0.228 176.594 176.870 -0.080 0.000 1.004 14 L CA -0.697 54.127 54.840 -0.026 0.000 0.820 14 L CB 1.788 43.838 42.059 -0.015 0.000 1.247 14 L HN 0.691 nan 8.230 nan 0.000 0.416 15 A N 2.416 125.174 122.820 -0.102 0.000 2.318 15 A HA 0.822 5.142 4.320 0.000 0.000 0.317 15 A C -0.598 176.900 177.584 -0.143 0.000 1.159 15 A CA -0.405 51.532 52.037 -0.167 0.000 0.799 15 A CB 1.272 20.144 19.000 -0.214 0.000 1.194 15 A HN 0.599 nan 8.150 nan 0.000 0.479 16 S N 1.265 116.879 115.700 -0.144 0.000 2.594 16 S HA 0.546 5.016 4.470 0.000 0.000 0.296 16 S C 0.127 174.671 174.600 -0.094 0.000 1.124 16 S CA -0.539 57.581 58.200 -0.133 0.000 1.011 16 S CB 1.588 64.695 63.200 -0.155 0.000 1.016 16 S HN 1.207 nan 8.310 nan 0.000 0.485 17 S N 2.449 118.096 115.700 -0.089 0.000 2.566 17 S HA 0.169 4.639 4.470 0.000 0.000 0.280 17 S C 0.559 175.198 174.600 0.065 0.000 1.343 17 S CA -0.303 57.927 58.200 0.049 0.000 1.036 17 S CB 0.478 63.701 63.200 0.038 0.000 0.866 17 S HN 0.741 nan 8.310 nan 0.000 0.526 18 K N 0.621 121.093 120.400 0.119 0.000 2.361 18 K HA 0.246 4.566 4.320 0.000 0.000 0.194 18 K C 0.789 177.431 176.600 0.069 0.000 1.032 18 K CA 0.362 56.689 56.287 0.067 0.000 1.048 18 K CB 0.183 32.718 32.500 0.057 0.000 0.842 18 K HN 0.754 nan 8.250 nan 0.000 0.526 19 A N 1.440 124.321 122.820 0.101 0.000 2.407 19 A HA 0.326 4.646 4.320 0.000 0.000 0.248 19 A C -0.165 177.461 177.584 0.071 0.000 1.082 19 A CA -0.120 51.965 52.037 0.080 0.000 0.785 19 A CB 0.594 19.652 19.000 0.096 0.000 1.020 19 A HN -0.005 nan 8.150 nan 0.000 0.489 20 V N 3.162 123.110 119.914 0.057 0.000 2.398 20 V HA 0.308 4.428 4.120 0.000 0.000 0.282 20 V C -0.140 175.982 176.094 0.047 0.000 1.014 20 V CA -0.334 61.999 62.300 0.055 0.000 0.838 20 V CB 1.361 33.216 31.823 0.053 0.000 1.018 20 V HN 0.962 nan 8.190 nan 0.000 0.432 21 T N 5.339 119.922 114.554 0.048 0.000 2.829 21 T HA 0.574 4.924 4.350 0.000 0.000 0.282 21 T C -0.107 174.614 174.700 0.035 0.000 0.990 21 T CA -0.680 61.443 62.100 0.040 0.000 1.028 21 T CB 1.182 70.075 68.868 0.042 0.000 0.951 21 T HN 0.328 nan 8.240 nan 0.000 0.460 22 R N 2.358 122.875 120.500 0.028 0.000 2.472 22 R HA 0.535 4.875 4.340 0.000 0.000 0.294 22 R C 0.873 177.185 176.300 0.019 0.000 1.243 22 R CA -0.029 56.086 56.100 0.024 0.000 1.023 22 R CB 0.706 31.020 30.300 0.023 0.000 1.157 22 R HN 1.059 nan 8.270 nan 0.000 0.530 23 G N 2.827 111.638 108.800 0.019 0.000 2.609 23 G HA2 -0.358 3.602 3.960 0.000 0.000 0.288 23 G HA3 -0.358 3.602 3.960 0.000 0.000 0.288 23 G C 0.697 175.605 174.900 0.014 0.000 1.211 23 G CA 0.246 45.355 45.100 0.015 0.000 0.963 23 G HN 0.527 nan 8.290 nan 0.000 0.541 24 I N 1.368 121.945 120.570 0.012 0.000 3.427 24 I HA 0.365 4.535 4.170 0.000 0.000 0.288 24 I C 0.524 176.646 176.117 0.009 0.000 1.249 24 I CA 1.074 62.380 61.300 0.009 0.000 1.421 24 I CB -0.035 37.969 38.000 0.007 0.000 1.086 24 I HN 0.302 nan 8.210 nan 0.000 0.448 25 S N 0.221 115.928 115.700 0.011 0.000 2.537 25 S HA 0.437 4.907 4.470 0.000 0.000 0.301 25 S C -0.379 174.230 174.600 0.015 0.000 1.092 25 S CA -0.515 57.692 58.200 0.011 0.000 1.048 25 S CB 2.447 65.653 63.200 0.010 0.000 1.053 25 S HN -0.063 nan 8.310 nan 0.000 0.501 26 V N 4.239 124.161 119.914 0.014 0.000 2.304 26 V HA 0.164 4.284 4.120 0.000 0.000 0.262 26 V C 1.181 177.285 176.094 0.018 0.000 1.061 26 V CA -0.084 62.227 62.300 0.018 0.000 0.872 26 V CB -0.127 31.704 31.823 0.013 0.000 1.077 26 V HN 0.835 nan 8.190 nan 0.000 0.480 27 L N 2.558 123.795 121.223 0.022 0.000 2.131 27 L HA -0.010 4.330 4.340 0.000 0.000 0.210 27 L C 1.217 178.100 176.870 0.022 0.000 1.092 27 L CA 1.571 56.424 54.840 0.022 0.000 0.759 27 L CB -0.120 41.955 42.059 0.025 0.000 0.903 27 L HN 0.525 nan 8.230 nan 0.000 0.435 28 K N -0.496 119.920 120.400 0.026 0.000 2.532 28 K HA 0.160 4.480 4.320 0.000 0.000 0.265 28 K C -1.410 175.207 176.600 0.028 0.000 0.948 28 K CA -0.415 55.887 56.287 0.026 0.000 0.842 28 K CB 1.780 34.299 32.500 0.031 0.000 1.392 28 K HN -0.094 nan 8.250 nan 0.000 0.436 29 D N 0.110 120.524 120.400 0.024 0.000 2.673 29 D HA 0.061 4.701 4.640 0.000 0.000 0.278 29 D C -0.241 176.074 176.300 0.026 0.000 1.393 29 D CA -0.254 53.761 54.000 0.024 0.000 0.805 29 D CB 0.392 41.199 40.800 0.012 0.000 1.110 29 D HN 0.324 nan 8.370 nan 0.000 0.476 30 S N -1.373 114.343 115.700 0.027 0.000 3.073 30 S HA 0.171 4.641 4.470 0.000 0.000 0.252 30 S C -0.473 174.141 174.600 0.025 0.000 0.953 30 S CA -0.787 57.428 58.200 0.025 0.000 1.105 30 S CB -0.092 63.121 63.200 0.022 0.000 1.070 30 S HN -0.002 nan 8.310 nan 0.000 0.574 31 D N 2.409 122.826 120.400 0.028 0.000 2.348 31 D HA 0.301 4.941 4.640 0.000 0.000 0.253 31 D C -0.711 175.592 176.300 0.005 0.000 1.161 31 D CA 0.359 54.376 54.000 0.028 0.000 0.876 31 D CB 0.913 41.737 40.800 0.039 0.000 1.160 31 D HN 0.206 nan 8.370 nan 0.000 0.459 32 D N 3.103 123.505 120.400 0.004 0.000 2.456 32 D HA 0.102 4.742 4.640 0.000 0.000 0.219 32 D C -0.414 175.837 176.300 -0.081 0.000 1.126 32 D CA -0.417 53.565 54.000 -0.030 0.000 0.890 32 D CB 0.417 41.214 40.800 -0.005 0.000 1.025 32 D HN 0.274 nan 8.370 nan 0.000 0.511 33 K N 2.311 122.586 120.400 -0.208 0.000 3.216 33 K HA 0.146 4.466 4.320 0.000 0.000 0.277 33 K C 0.050 176.102 176.600 -0.914 0.000 1.246 33 K CA 0.014 55.960 56.287 -0.569 0.000 1.227 33 K CB 0.319 32.529 32.500 -0.485 0.000 1.487 33 K HN 0.183 nan 8.250 nan 0.000 0.341 34 T N -0.030 114.269 114.554 -0.424 0.000 2.883 34 T HA 0.468 4.818 4.350 0.000 0.000 0.301 34 T C -1.571 173.207 174.700 0.131 0.000 1.158 34 T CA -0.884 61.106 62.100 -0.183 0.000 1.007 34 T CB 1.165 69.967 68.868 -0.110 0.000 1.186 34 T HN 0.067 nan 8.240 nan 0.000 0.499 35 R N 2.272 122.891 120.500 0.199 0.000 2.604 35 R HA 0.321 4.661 4.340 0.000 0.000 0.281 35 R C -1.039 175.316 176.300 0.092 0.000 1.020 35 R CA -0.746 55.454 56.100 0.167 0.000 0.899 35 R CB 1.863 32.281 30.300 0.196 0.000 1.205 35 R HN 0.742 nan 8.270 nan 0.000 0.450 36 Q N 3.746 123.576 119.800 0.050 0.000 2.322 36 Q HA 0.253 4.593 4.340 0.000 0.000 0.256 36 Q C 0.212 176.219 176.000 0.011 0.000 0.960 36 Q CA -0.157 55.661 55.803 0.025 0.000 0.934 36 Q CB 0.869 29.609 28.738 0.003 0.000 1.200 36 Q HN 0.658 nan 8.270 nan 0.000 0.435 37 L N 2.231 123.460 121.223 0.010 0.000 2.162 37 L HA 0.099 4.439 4.340 0.000 0.000 0.205 37 L C 0.695 177.550 176.870 -0.025 0.000 1.086 37 L CA 0.412 55.243 54.840 -0.015 0.000 0.778 37 L CB -0.118 41.932 42.059 -0.014 0.000 0.928 37 L HN 0.685 nan 8.230 nan 0.000 0.446 38 S N -3.349 112.343 115.700 -0.013 0.000 2.588 38 S HA 0.356 4.826 4.470 0.000 0.000 0.269 38 S C -2.355 172.228 174.600 -0.028 0.000 1.157 38 S CA -1.100 57.092 58.200 -0.013 0.000 0.824 38 S CB 1.441 64.639 63.200 -0.003 0.000 1.126 38 S HN -0.264 nan 8.310 nan 0.000 0.464 39 P HA -0.205 nan 4.420 nan 0.000 0.218 39 P C 0.372 177.438 177.300 -0.390 0.000 1.152 39 P CA 1.910 64.882 63.100 -0.214 0.000 0.857 39 P CB -0.374 31.198 31.700 -0.213 0.000 0.787 40 H N -2.429 116.647 119.070 0.010 0.000 2.581 40 H HA 0.309 4.865 4.556 0.000 0.000 0.275 40 H C -0.218 175.146 175.328 0.060 0.000 1.126 40 H CA 0.021 56.095 56.048 0.044 0.000 1.097 40 H CB 0.237 30.043 29.762 0.074 0.000 1.626 40 H HN -0.019 nan 8.280 nan 0.000 0.565 41 T N 1.479 116.092 114.554 0.099 0.000 2.881 41 T HA 0.390 4.740 4.350 0.000 0.000 0.291 41 T C -1.100 173.637 174.700 0.062 0.000 0.990 41 T CA -0.586 61.568 62.100 0.090 0.000 0.976 41 T CB 1.808 70.718 68.868 0.070 0.000 0.970 41 T HN 0.010 nan 8.240 nan 0.000 0.438 42 L N 3.448 124.716 121.223 0.075 0.000 2.346 42 L HA 0.835 5.175 4.340 0.000 0.000 0.274 42 L C -0.939 175.984 176.870 0.089 0.000 1.007 42 L CA -0.842 54.037 54.840 0.066 0.000 0.818 42 L CB 1.840 43.928 42.059 0.049 0.000 1.284 42 L HN 0.767 nan 8.230 nan 0.000 0.424 43 M N 3.671 123.333 119.600 0.103 0.000 2.259 43 M HA 0.572 5.052 4.480 0.000 0.000 0.304 43 M C -0.939 175.452 176.300 0.152 0.000 1.019 43 M CA -0.300 55.090 55.300 0.151 0.000 0.922 43 M CB 1.749 34.459 32.600 0.183 0.000 1.600 43 M HN 0.797 nan 8.290 nan 0.000 0.433 44 S N 3.669 119.427 115.700 0.096 0.000 2.690 44 S HA 0.940 5.410 4.470 0.000 0.000 0.291 44 S C -0.805 173.818 174.600 0.038 0.000 1.138 44 S CA -0.592 57.552 58.200 -0.093 0.000 1.013 44 S CB 1.421 64.569 63.200 -0.086 0.000 1.053 44 S HN 0.663 nan 8.310 nan 0.000 0.539 45 F N -2.450 117.545 119.950 0.075 0.000 2.678 45 F HA 0.916 5.443 4.527 0.000 0.000 0.308 45 F C -0.850 174.973 175.800 0.037 0.000 1.118 45 F CA -1.207 56.833 58.000 0.067 0.000 0.959 45 F CB 1.049 40.102 39.000 0.088 0.000 1.305 45 F HN 0.950 nan 8.300 nan 0.000 0.443 46 A N 0.870 123.837 122.820 0.246 0.000 2.594 46 A HA 1.011 5.331 4.320 0.000 0.000 0.295 46 A C -0.292 177.338 177.584 0.076 0.000 1.071 46 A CA -0.215 51.909 52.037 0.145 0.000 0.685 46 A CB 1.276 20.312 19.000 0.060 0.000 1.285 46 A HN 2.579 nan 8.150 nan 0.000 0.405 47 G N -0.037 108.796 108.800 0.055 0.000 2.373 47 G HA2 0.465 4.425 3.960 0.000 0.000 0.250 47 G HA3 0.465 4.425 3.960 0.000 0.000 0.250 47 G C -0.770 174.124 174.900 -0.009 0.000 1.304 47 G CA -0.054 45.035 45.100 -0.019 0.000 0.948 47 G HN 1.304 nan 8.290 nan 0.000 0.474 48 E N 1.126 121.297 120.200 -0.048 0.000 2.529 48 E HA 0.451 4.801 4.350 0.000 0.000 0.259 48 E C 1.605 178.211 176.600 0.010 0.000 0.966 48 E CA 1.411 57.793 56.400 -0.031 0.000 0.937 48 E CB 0.880 30.547 29.700 -0.055 0.000 0.923 48 E HN 1.550 nan 8.360 nan 0.000 0.468 49 A N 4.372 127.201 122.820 0.016 0.000 1.900 49 A HA -0.309 4.011 4.320 0.000 0.000 0.225 49 A C 1.918 179.527 177.584 0.040 0.000 1.414 49 A CA 2.768 54.825 52.037 0.032 0.000 0.702 49 A CB -1.477 17.536 19.000 0.023 0.000 0.845 49 A HN 0.785 nan 8.150 nan 0.000 0.478 50 G N -1.986 106.834 108.800 0.033 0.000 2.545 50 G HA2 0.052 4.012 3.960 0.000 0.000 0.212 50 G HA3 0.052 4.012 3.960 0.000 0.000 0.212 50 G C 1.010 175.945 174.900 0.059 0.000 1.144 50 G CA 1.005 46.130 45.100 0.042 0.000 0.813 50 G HN 0.465 nan 8.290 nan 0.000 0.531 51 D N 0.714 121.160 120.400 0.077 0.000 2.182 51 D HA -0.114 4.526 4.640 0.000 0.000 0.201 51 D C 2.412 178.757 176.300 0.075 0.000 0.986 51 D CA 1.306 55.404 54.000 0.164 0.000 0.847 51 D CB -0.533 40.379 40.800 0.186 0.000 0.942 51 D HN 0.187 nan 8.370 nan 0.000 0.467 52 T N 0.381 114.941 114.554 0.011 0.000 2.580 52 T HA -0.150 4.200 4.350 0.000 0.000 0.265 52 T C 2.086 176.580 174.700 -0.343 0.000 1.063 52 T CA 1.461 63.518 62.100 -0.072 0.000 1.170 52 T CB -0.269 68.648 68.868 0.081 0.000 0.863 52 T HN -0.058 nan 8.240 nan 0.000 0.418 53 V N 1.470 121.252 119.914 -0.220 0.000 2.488 53 V HA -0.074 4.046 4.120 0.000 0.000 0.246 53 V C 2.790 178.778 176.094 -0.177 0.000 1.046 53 V CA 1.283 63.412 62.300 -0.285 0.000 1.053 53 V CB -0.535 31.262 31.823 -0.043 0.000 0.679 53 V HN 0.436 nan 8.190 nan 0.000 0.458 54 Q N -0.711 119.062 119.800 -0.045 0.000 2.096 54 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 54 Q C 2.130 178.131 176.000 0.002 0.000 0.982 54 Q CA 2.172 57.995 55.803 0.034 0.000 0.850 54 Q CB -0.446 28.377 28.738 0.141 0.000 0.901 54 Q HN 0.695 nan 8.270 nan 0.000 0.422 55 F N 0.804 120.579 119.950 -0.292 0.000 2.084 55 F HA -0.191 4.336 4.527 0.000 0.000 0.296 55 F C 2.281 177.920 175.800 -0.268 0.000 1.111 55 F CA 1.369 59.075 58.000 -0.488 0.000 1.224 55 F CB -0.226 38.338 39.000 -0.727 0.000 0.991 55 F HN 0.067 nan 8.300 nan 0.000 0.471 56 A N 0.319 122.904 122.820 -0.392 0.000 1.873 56 A HA -0.295 4.025 4.320 0.000 0.000 0.218 56 A C 2.053 179.479 177.584 -0.263 0.000 1.193 56 A CA 2.253 54.039 52.037 -0.419 0.000 0.629 56 A CB -1.133 17.450 19.000 -0.694 0.000 0.826 56 A HN 0.599 nan 8.150 nan 0.000 0.447 57 E N -2.040 118.054 120.200 -0.176 0.000 2.204 57 E HA -0.193 4.157 4.350 0.000 0.000 0.195 57 E C 1.808 178.375 176.600 -0.056 0.000 0.990 57 E CA 1.278 57.632 56.400 -0.077 0.000 0.821 57 E CB -0.253 29.431 29.700 -0.026 0.000 0.750 57 E HN 0.831 nan 8.360 nan 0.000 0.477 58 Y N 1.192 121.372 120.300 -0.201 0.000 2.200 58 Y HA -0.193 4.357 4.550 0.000 0.000 0.290 58 Y C 1.918 177.714 175.900 -0.174 0.000 1.137 58 Y CA 1.095 59.100 58.100 -0.159 0.000 1.163 58 Y CB -0.034 38.323 38.460 -0.171 0.000 0.988 58 Y HN -0.061 nan 8.280 nan 0.000 0.518 59 I N 0.918 121.227 120.570 -0.435 0.000 2.163 59 I HA -0.313 3.857 4.170 0.000 0.000 0.240 59 I C 2.501 178.466 176.117 -0.253 0.000 1.081 59 I CA 1.762 62.828 61.300 -0.391 0.000 1.353 59 I CB -1.508 36.255 38.000 -0.395 0.000 1.054 59 I HN 0.402 nan 8.210 nan 0.000 0.407 60 Q N 0.932 120.620 119.800 -0.186 0.000 2.029 60 Q HA -0.277 4.063 4.340 0.000 0.000 0.209 60 Q C 2.291 178.215 176.000 -0.126 0.000 0.999 60 Q CA 2.916 58.649 55.803 -0.117 0.000 0.857 60 Q CB -0.127 28.570 28.738 -0.067 0.000 0.926 60 Q HN 0.487 nan 8.270 nan 0.000 0.415 61 A N 0.610 123.351 122.820 -0.132 0.000 1.892 61 A HA -0.296 4.024 4.320 0.000 0.000 0.218 61 A C 1.747 179.242 177.584 -0.149 0.000 1.188 61 A CA 2.104 54.074 52.037 -0.111 0.000 0.631 61 A CB -0.999 17.952 19.000 -0.082 0.000 0.822 61 A HN 0.618 nan 8.150 nan 0.000 0.447 62 N N -0.230 118.321 118.700 -0.248 0.000 2.120 62 N HA -0.099 4.641 4.740 0.000 0.000 0.188 62 N C 1.474 176.835 175.510 -0.249 0.000 1.024 62 N CA 1.583 54.477 53.050 -0.259 0.000 0.852 62 N CB -0.207 38.082 38.487 -0.331 0.000 1.003 62 N HN 0.401 nan 8.380 nan 0.000 0.424 63 I N 1.103 121.520 120.570 -0.256 0.000 2.315 63 I HA -0.188 3.982 4.170 0.000 0.000 0.248 63 I C 2.005 178.073 176.117 -0.081 0.000 1.117 63 I CA 1.260 62.431 61.300 -0.215 0.000 1.404 63 I CB -1.243 36.643 38.000 -0.190 0.000 1.071 63 I HN 0.289 nan 8.210 nan 0.000 0.419 64 Q N 0.042 119.799 119.800 -0.071 0.000 2.124 64 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 64 Q C 2.296 178.289 176.000 -0.011 0.000 0.977 64 Q CA 1.264 57.048 55.803 -0.031 0.000 0.850 64 Q CB -0.228 28.489 28.738 -0.035 0.000 0.901 64 Q HN 0.345 nan 8.270 nan 0.000 0.429 65 L N -0.473 120.733 121.223 -0.029 0.000 2.093 65 L HA -0.179 4.161 4.340 0.000 0.000 0.208 65 L C 2.044 178.912 176.870 -0.004 0.000 1.085 65 L CA 1.666 56.491 54.840 -0.024 0.000 0.755 65 L CB -0.549 41.486 42.059 -0.040 0.000 0.904 65 L HN 0.201 nan 8.230 nan 0.000 0.435 66 Y N -0.639 119.589 120.300 -0.121 0.000 2.200 66 Y HA -0.236 4.314 4.550 0.000 0.000 0.290 66 Y C 2.583 178.452 175.900 -0.051 0.000 1.137 66 Y CA 1.780 59.817 58.100 -0.106 0.000 1.163 66 Y CB -0.084 38.275 38.460 -0.168 0.000 0.988 66 Y HN 0.237 nan 8.280 nan 0.000 0.518 67 S N 0.619 116.455 115.700 0.226 0.000 2.359 67 S HA -0.219 4.251 4.470 0.000 0.000 0.224 67 S C 1.947 176.591 174.600 0.075 0.000 1.035 67 S CA 1.786 60.086 58.200 0.166 0.000 1.018 67 S CB -0.451 62.801 63.200 0.086 0.000 0.876 67 S HN 0.473 nan 8.310 nan 0.000 0.448 68 I N 0.834 121.419 120.570 0.024 0.000 2.353 68 I HA -0.127 4.043 4.170 0.000 0.000 0.248 68 I C 2.729 178.826 176.117 -0.035 0.000 1.119 68 I CA 0.916 62.215 61.300 -0.002 0.000 1.417 68 I CB -0.267 37.727 38.000 -0.009 0.000 1.078 68 I HN 0.221 nan 8.210 nan 0.000 0.421 69 R N 0.868 121.318 120.500 -0.084 0.000 2.092 69 R HA -0.191 4.149 4.340 0.000 0.000 0.231 69 R C 1.693 177.902 176.300 -0.152 0.000 1.119 69 R CA 1.574 57.594 56.100 -0.134 0.000 0.970 69 R CB 0.126 30.301 30.300 -0.208 0.000 0.864 69 R HN 0.159 nan 8.270 nan 0.000 0.440 70 E N 0.011 120.109 120.200 -0.170 0.000 2.460 70 E HA -0.005 4.345 4.350 0.000 0.000 0.200 70 E C -0.631 175.992 176.600 0.038 0.000 1.011 70 E CA 0.263 56.594 56.400 -0.114 0.000 0.912 70 E CB 0.356 29.944 29.700 -0.187 0.000 0.953 70 E HN 0.242 nan 8.360 nan 0.000 0.494 71 D N -0.191 120.247 120.400 0.064 0.000 2.697 71 D HA -0.278 4.362 4.640 0.000 0.000 0.238 71 D C -1.423 175.015 176.300 0.231 0.000 1.152 71 D CA 0.708 54.771 54.000 0.104 0.000 0.666 71 D CB -1.163 39.677 40.800 0.067 0.000 1.037 71 D HN 0.230 nan 8.370 nan 0.000 0.423 72 Y N -0.595 119.745 120.300 0.067 0.000 2.604 72 Y HA 0.374 4.924 4.550 0.000 0.000 0.331 72 Y C -1.226 174.745 175.900 0.118 0.000 1.158 72 Y CA -1.054 57.100 58.100 0.090 0.000 1.056 72 Y CB 1.323 39.848 38.460 0.107 0.000 1.330 72 Y HN 0.018 nan 8.280 nan 0.000 0.457 73 E N 5.083 125.123 120.200 -0.268 0.000 2.113 73 E HA 0.405 4.755 4.350 0.000 0.000 0.273 73 E C -1.181 175.311 176.600 -0.181 0.000 0.924 73 E CA -0.551 55.758 56.400 -0.153 0.000 0.764 73 E CB 0.773 30.395 29.700 -0.129 0.000 1.104 73 E HN 0.709 nan 8.360 nan 0.000 0.406 74 L N 3.439 124.597 121.223 -0.107 0.000 2.514 74 L HA -0.009 4.331 4.340 0.000 0.000 0.280 74 L C 0.800 177.608 176.870 -0.103 0.000 1.223 74 L CA 0.109 54.859 54.840 -0.151 0.000 0.864 74 L CB 0.525 42.352 42.059 -0.386 0.000 1.118 74 L HN 0.638 nan 8.230 nan 0.000 0.494 75 S N 2.632 118.298 115.700 -0.057 0.000 2.573 75 S HA 0.128 4.598 4.470 0.000 0.000 0.277 75 S C -1.790 172.796 174.600 -0.022 0.000 1.346 75 S CA -1.090 57.092 58.200 -0.031 0.000 1.034 75 S CB 0.895 64.094 63.200 -0.002 0.000 0.879 75 S HN 0.432 nan 8.310 nan 0.000 0.528 76 P HA -0.157 nan 4.420 nan 0.000 0.216 76 P C 1.842 179.150 177.300 0.013 0.000 1.150 76 P CA 0.972 64.125 63.100 0.088 0.000 0.843 76 P CB 0.014 31.833 31.700 0.198 0.000 0.787 77 Q N -0.097 119.720 119.800 0.028 0.000 2.050 77 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 77 Q C 2.069 177.962 176.000 -0.178 0.000 0.980 77 Q CA 2.297 58.026 55.803 -0.125 0.000 0.840 77 Q CB -1.007 27.747 28.738 0.027 0.000 0.898 77 Q HN 0.118 nan 8.270 nan 0.000 0.424 78 A N -0.115 122.647 122.820 -0.097 0.000 1.933 78 A HA -0.124 4.196 4.320 0.000 0.000 0.218 78 A C 2.394 179.918 177.584 -0.100 0.000 1.175 78 A CA 1.671 53.651 52.037 -0.096 0.000 0.628 78 A CB -0.693 18.240 19.000 -0.111 0.000 0.814 78 A HN 0.262 nan 8.150 nan 0.000 0.444 79 V N 0.832 120.678 119.914 -0.114 0.000 2.358 79 V HA -0.227 3.893 4.120 0.000 0.000 0.246 79 V C 3.022 179.106 176.094 -0.017 0.000 1.047 79 V CA 2.351 64.610 62.300 -0.069 0.000 1.035 79 V CB -0.798 30.986 31.823 -0.066 0.000 0.658 79 V HN 0.828 nan 8.190 nan 0.000 0.452 80 S N -0.714 114.888 115.700 -0.165 0.000 2.402 80 S HA -0.177 4.293 4.470 0.000 0.000 0.229 80 S C 2.036 176.548 174.600 -0.147 0.000 1.021 80 S CA 1.682 59.747 58.200 -0.225 0.000 0.974 80 S CB -0.459 62.330 63.200 -0.686 0.000 0.800 80 S HN 0.469 nan 8.310 nan 0.000 0.484 81 S N 0.946 116.564 115.700 -0.137 0.000 2.402 81 S HA 0.101 4.571 4.470 0.000 0.000 0.229 81 S C 1.267 175.877 174.600 0.017 0.000 1.021 81 S CA 1.043 59.206 58.200 -0.062 0.000 0.974 81 S CB -0.548 62.623 63.200 -0.048 0.000 0.800 81 S HN 0.660 nan 8.310 nan 0.000 0.484 82 F N 1.949 121.849 119.950 -0.084 0.000 2.146 82 F HA -0.081 4.446 4.527 0.000 0.000 0.298 82 F C 2.041 177.837 175.800 -0.007 0.000 1.096 82 F CA 1.003 58.973 58.000 -0.050 0.000 1.275 82 F CB -0.259 38.689 39.000 -0.087 0.000 1.008 82 F HN -0.054 nan 8.300 nan 0.000 0.480 83 V N 1.168 121.085 119.914 0.005 0.000 2.427 83 V HA -0.246 3.874 4.120 0.000 0.000 0.248 83 V C 2.584 178.679 176.094 0.002 0.000 1.051 83 V CA 2.081 64.374 62.300 -0.011 0.000 1.048 83 V CB -0.750 31.141 31.823 0.114 0.000 0.666 83 V HN 0.321 nan 8.190 nan 0.000 0.456 84 R N -0.193 120.296 120.500 -0.017 0.000 2.081 84 R HA -0.236 4.104 4.340 0.000 0.000 0.235 84 R C 2.425 178.700 176.300 -0.041 0.000 1.131 84 R CA 2.151 58.242 56.100 -0.016 0.000 0.960 84 R CB -0.249 30.034 30.300 -0.027 0.000 0.856 84 R HN 0.605 nan 8.270 nan 0.000 0.436 85 Q N -0.019 119.731 119.800 -0.084 0.000 2.124 85 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 85 Q C 1.700 177.645 176.000 -0.092 0.000 0.977 85 Q CA 1.480 57.229 55.803 -0.089 0.000 0.850 85 Q CB 0.151 28.826 28.738 -0.104 0.000 0.901 85 Q HN 0.290 nan 8.270 nan 0.000 0.429 86 E N 0.508 120.616 120.200 -0.153 0.000 2.038 86 E HA -0.189 4.162 4.350 0.000 0.000 0.195 86 E C 2.126 178.781 176.600 0.092 0.000 1.000 86 E CA 1.040 57.426 56.400 -0.024 0.000 0.803 86 E CB -0.322 29.390 29.700 0.021 0.000 0.750 86 E HN 0.438 nan 8.360 nan 0.000 0.448 87 L N 0.425 121.693 121.223 0.076 0.000 2.083 87 L HA -0.143 4.197 4.340 0.000 0.000 0.209 87 L C 2.496 179.359 176.870 -0.012 0.000 1.083 87 L CA 1.112 55.953 54.840 0.001 0.000 0.752 87 L CB -0.499 41.525 42.059 -0.057 0.000 0.899 87 L HN 0.057 nan 8.230 nan 0.000 0.433 88 A N -0.195 122.612 122.820 -0.022 0.000 2.015 88 A HA -0.135 4.185 4.320 0.000 0.000 0.219 88 A C 1.276 178.849 177.584 -0.019 0.000 1.163 88 A CA 0.866 52.884 52.037 -0.033 0.000 0.646 88 A CB -0.351 18.628 19.000 -0.035 0.000 0.806 88 A HN 0.274 nan 8.150 nan 0.000 0.448 89 K N 0.378 120.777 120.400 -0.002 0.000 2.054 89 K HA 0.268 4.588 4.320 0.000 0.000 0.242 89 K C -0.085 176.518 176.600 0.004 0.000 1.157 89 K CA -0.149 56.140 56.287 0.004 0.000 1.079 89 K CB -0.117 32.394 32.500 0.018 0.000 1.331 89 K HN 0.372 nan 8.250 nan 0.000 0.317 90 R N -0.347 120.140 120.500 -0.021 0.000 3.847 90 R HA -0.214 4.126 4.340 0.000 0.000 0.304 90 R C 0.270 176.554 176.300 -0.026 0.000 1.203 90 R CA 0.971 57.058 56.100 -0.021 0.000 0.835 90 R CB -2.112 28.176 30.300 -0.020 0.000 1.253 90 R HN 0.716 nan 8.270 nan 0.000 0.516 91 S N -1.374 114.304 115.700 -0.037 0.000 2.719 91 S HA 0.367 4.837 4.470 0.000 0.000 0.285 91 S C 1.160 175.725 174.600 -0.058 0.000 1.137 91 S CA -0.610 57.559 58.200 -0.052 0.000 1.012 91 S CB 1.927 65.082 63.200 -0.076 0.000 1.134 91 S HN 0.330 nan 8.310 nan 0.000 0.544 92 R N 0.280 120.739 120.500 -0.068 0.000 2.080 92 R HA 0.016 4.356 4.340 0.000 0.000 0.236 92 R C 0.843 177.097 176.300 -0.076 0.000 1.137 92 R CA 1.268 57.329 56.100 -0.064 0.000 0.943 92 R CB -0.059 30.202 30.300 -0.065 0.000 0.846 92 R HN 0.708 nan 8.270 nan 0.000 0.431 93 R N 0.879 121.311 120.500 -0.113 0.000 2.487 93 R HA 0.313 4.653 4.340 0.000 0.000 0.288 93 R C -2.595 173.596 176.300 -0.183 0.000 1.394 93 R CA -1.910 54.113 56.100 -0.128 0.000 1.155 93 R CB 1.479 31.698 30.300 -0.135 0.000 1.156 93 R HN 0.061 nan 8.270 nan 0.000 0.553 94 P HA -0.078 nan 4.420 nan 0.000 0.267 94 P C -1.052 176.185 177.300 -0.105 0.000 1.200 94 P CA 0.147 63.191 63.100 -0.094 0.000 0.772 94 P CB 0.342 32.050 31.700 0.013 0.000 0.855 95 Y N 1.305 121.539 120.300 -0.109 0.000 2.496 95 Y HA 0.067 4.617 4.550 0.000 0.000 0.334 95 Y C 1.309 177.102 175.900 -0.179 0.000 1.080 95 Y CA 0.642 58.632 58.100 -0.182 0.000 1.355 95 Y CB 0.236 38.483 38.460 -0.355 0.000 1.193 95 Y HN 0.304 nan 8.280 nan 0.000 0.523 96 Q N 3.568 123.352 119.800 -0.027 0.000 2.963 96 Q HA 0.395 4.735 4.340 0.000 0.000 0.262 96 Q C -1.229 174.667 176.000 -0.173 0.000 1.318 96 Q CA -0.321 55.363 55.803 -0.199 0.000 1.089 96 Q CB 0.448 29.027 28.738 -0.266 0.000 1.424 96 Q HN 0.363 nan 8.270 nan 0.000 0.560 97 V N 1.410 121.231 119.914 -0.154 0.000 2.709 97 V HA 0.412 4.532 4.120 0.000 0.000 0.308 97 V C -0.423 175.592 176.094 -0.132 0.000 1.062 97 V CA -1.102 61.106 62.300 -0.154 0.000 0.901 97 V CB 2.224 33.895 31.823 -0.252 0.000 1.003 97 V HN 0.525 nan 8.190 nan 0.000 0.425 98 N N 2.245 120.860 118.700 -0.142 0.000 2.370 98 N HA 0.806 5.546 4.740 0.000 0.000 0.303 98 N C -0.749 174.651 175.510 -0.183 0.000 1.103 98 N CA -0.332 52.495 53.050 -0.371 0.000 0.848 98 N CB 2.741 40.730 38.487 -0.830 0.000 1.235 98 N HN 0.705 nan 8.380 nan 0.000 0.496 99 V N -1.297 118.592 119.914 -0.043 0.000 3.159 99 V HA 0.663 4.783 4.120 0.000 0.000 0.308 99 V C -1.186 175.141 176.094 0.388 0.000 1.190 99 V CA -0.920 61.528 62.300 0.248 0.000 1.037 99 V CB 2.251 34.248 31.823 0.290 0.000 1.060 99 V HN 0.432 nan 8.190 nan 0.000 0.437 100 L N 2.873 124.272 121.223 0.293 0.000 2.362 100 L HA 0.647 4.987 4.340 0.000 0.000 0.275 100 L C -1.006 175.980 176.870 0.193 0.000 0.998 100 L CA -0.502 54.471 54.840 0.221 0.000 0.820 100 L CB 2.059 44.207 42.059 0.148 0.000 1.270 100 L HN 0.607 nan 8.230 nan 0.000 0.415 101 I N 2.329 123.024 120.570 0.208 0.000 2.382 101 I HA 0.450 4.620 4.170 0.000 0.000 0.286 101 I C 0.291 176.526 176.117 0.197 0.000 1.002 101 I CA -0.345 61.077 61.300 0.204 0.000 1.135 101 I CB 1.951 40.085 38.000 0.223 0.000 1.288 101 I HN 0.617 nan 8.210 nan 0.000 0.448 102 G N 3.941 112.826 108.800 0.141 0.000 2.478 102 G HA2 0.727 4.687 3.960 0.000 0.000 0.317 102 G HA3 0.727 4.687 3.960 0.000 0.000 0.317 102 G C -0.574 174.402 174.900 0.128 0.000 1.259 102 G CA -0.578 44.589 45.100 0.112 0.000 0.933 102 G HN 0.775 nan 8.290 nan 0.000 0.478 103 G N -0.154 108.727 108.800 0.135 0.000 2.690 103 G HA2 0.514 4.474 3.960 0.000 0.000 0.291 103 G HA3 0.514 4.474 3.960 0.000 0.000 0.291 103 G C -2.142 172.857 174.900 0.164 0.000 1.403 103 G CA -0.769 44.427 45.100 0.160 0.000 0.864 103 G HN 0.571 nan 8.290 nan 0.000 0.480 104 Y N 1.253 121.607 120.300 0.089 0.000 2.334 104 Y HA 0.398 4.948 4.550 0.000 0.000 0.336 104 Y C 0.651 176.552 175.900 0.000 0.000 0.960 104 Y CA -0.614 57.517 58.100 0.053 0.000 1.164 104 Y CB 1.834 40.343 38.460 0.081 0.000 1.155 104 Y HN 0.637 nan 8.280 nan 0.000 0.478 105 D N 2.231 122.443 120.400 -0.315 0.000 2.196 105 D HA -0.072 4.569 4.640 0.000 0.000 0.228 105 D C -0.007 176.170 176.300 -0.204 0.000 1.028 105 D CA 1.146 55.029 54.000 -0.195 0.000 0.924 105 D CB 0.260 40.963 40.800 -0.162 0.000 1.025 105 D HN 0.577 nan 8.370 nan 0.000 0.438 106 N N 1.066 119.671 118.700 -0.159 0.000 2.994 106 N HA 0.125 4.865 4.740 0.000 0.000 0.306 106 N C -0.825 174.495 175.510 -0.318 0.000 1.348 106 N CA 0.153 53.113 53.050 -0.150 0.000 1.109 106 N CB 0.690 39.205 38.487 0.046 0.000 1.415 106 N HN 0.240 nan 8.380 nan 0.000 0.529 107 K N 0.773 120.796 120.400 -0.628 0.000 2.523 107 K HA 0.405 4.725 4.320 0.000 0.000 0.257 107 K C -2.814 173.445 176.600 -0.569 0.000 0.932 107 K CA -1.466 54.551 56.287 -0.448 0.000 0.812 107 K CB 3.178 35.551 32.500 -0.213 0.000 1.326 107 K HN -0.025 nan 8.250 nan 0.000 0.433 108 P HA 0.216 nan 4.420 nan 0.000 0.281 108 P C -1.198 176.035 177.300 -0.113 0.000 1.249 108 P CA -0.281 62.747 63.100 -0.121 0.000 0.810 108 P CB 1.135 32.882 31.700 0.077 0.000 1.008 109 E N 0.705 120.850 120.200 -0.092 0.000 2.292 109 E HA 0.482 4.832 4.350 0.000 0.000 0.272 109 E C -1.351 175.115 176.600 -0.223 0.000 0.881 109 E CA -0.880 55.401 56.400 -0.199 0.000 0.754 109 E CB 1.998 31.584 29.700 -0.190 0.000 1.201 109 E HN 0.231 nan 8.360 nan 0.000 0.425 110 L N 3.302 124.303 121.223 -0.369 0.000 2.356 110 L HA 0.498 4.838 4.340 0.000 0.000 0.277 110 L C -1.946 174.657 176.870 -0.446 0.000 0.996 110 L CA -0.503 54.181 54.840 -0.260 0.000 0.822 110 L CB 0.731 42.706 42.059 -0.140 0.000 1.256 110 L HN 0.447 nan 8.230 nan 0.000 0.413 111 Y N 3.145 123.450 120.300 0.008 0.000 2.376 111 Y HA 0.558 5.108 4.550 0.000 0.000 0.340 111 Y C -0.188 175.732 175.900 0.033 0.000 0.965 111 Y CA -0.479 57.628 58.100 0.011 0.000 1.078 111 Y CB 1.887 40.365 38.460 0.030 0.000 1.193 111 Y HN 0.528 nan 8.280 nan 0.000 0.452 112 Q N 3.982 123.882 119.800 0.167 0.000 2.322 112 Q HA 0.732 5.072 4.340 0.000 0.000 0.265 112 Q C -1.593 174.524 176.000 0.196 0.000 0.985 112 Q CA -0.570 55.304 55.803 0.119 0.000 0.849 112 Q CB 1.276 29.983 28.738 -0.052 0.000 1.274 112 Q HN 0.752 nan 8.270 nan 0.000 0.449 113 I N 3.622 124.383 120.570 0.317 0.000 2.548 113 I HA 0.218 4.388 4.170 0.000 0.000 0.287 113 I C -0.744 175.507 176.117 0.223 0.000 1.103 113 I CA -0.996 60.439 61.300 0.225 0.000 1.049 113 I CB 1.785 39.877 38.000 0.153 0.000 1.232 113 I HN 0.664 nan 8.210 nan 0.000 0.429 114 D N 4.516 125.014 120.400 0.163 0.000 2.423 114 D HA 0.058 4.698 4.640 0.000 0.000 0.255 114 D C 0.950 177.233 176.300 -0.028 0.000 1.174 114 D CA -0.398 53.634 54.000 0.053 0.000 1.008 114 D CB 0.451 41.307 40.800 0.094 0.000 1.101 114 D HN 0.635 nan 8.370 nan 0.000 0.516 115 Y N -1.408 118.817 120.300 -0.126 0.000 2.483 115 Y HA 0.025 4.575 4.550 0.000 0.000 0.291 115 Y C 1.487 177.332 175.900 -0.091 0.000 1.143 115 Y CA 0.682 58.697 58.100 -0.141 0.000 1.289 115 Y CB -0.456 37.920 38.460 -0.140 0.000 0.983 115 Y HN 0.208 nan 8.280 nan 0.000 0.556 116 L N 0.782 121.602 121.223 -0.671 0.000 2.478 116 L HA 0.219 4.559 4.340 0.000 0.000 0.223 116 L C 1.658 178.397 176.870 -0.218 0.000 1.140 116 L CA 0.793 55.340 54.840 -0.488 0.000 0.842 116 L CB -0.511 41.257 42.059 -0.485 0.000 0.953 116 L HN 0.636 nan 8.230 nan 0.000 0.452 117 G N 0.247 108.956 108.800 -0.152 0.000 2.130 117 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 117 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 117 G C 0.150 175.017 174.900 -0.054 0.000 0.999 117 G CA -0.011 45.044 45.100 -0.075 0.000 0.686 117 G HN 0.226 nan 8.290 nan 0.000 0.515 118 T N 0.970 115.490 114.554 -0.056 0.000 2.723 118 T HA 0.494 4.844 4.350 0.000 0.000 0.297 118 T C 0.197 174.910 174.700 0.021 0.000 0.925 118 T CA 0.162 62.247 62.100 -0.026 0.000 1.030 118 T CB 1.689 70.537 68.868 -0.033 0.000 0.905 118 T HN 0.470 nan 8.240 nan 0.000 0.502 119 K N 2.733 123.147 120.400 0.022 0.000 2.207 119 K HA 0.760 5.080 4.320 0.000 0.000 0.255 119 K C -1.516 175.120 176.600 0.060 0.000 0.941 119 K CA -0.761 55.559 56.287 0.055 0.000 0.825 119 K CB 1.710 34.232 32.500 0.038 0.000 1.119 119 K HN 0.392 nan 8.250 nan 0.000 0.430 120 V N 2.401 122.370 119.914 0.092 0.000 3.048 120 V HA 0.274 4.394 4.120 0.000 0.000 0.303 120 V C -1.532 174.609 176.094 0.078 0.000 1.214 120 V CA -0.731 61.602 62.300 0.057 0.000 0.984 120 V CB 2.133 33.947 31.823 -0.016 0.000 1.054 120 V HN 0.919 nan 8.190 nan 0.000 0.430 121 E N 4.430 124.641 120.200 0.017 0.000 2.191 121 E HA 0.702 5.052 4.350 0.000 0.000 0.278 121 E C -1.696 174.774 176.600 -0.217 0.000 0.972 121 E CA -0.367 55.944 56.400 -0.150 0.000 0.804 121 E CB 1.623 31.204 29.700 -0.199 0.000 1.110 121 E HN 0.593 nan 8.360 nan 0.000 0.394 122 L N 3.682 124.734 121.223 -0.284 0.000 2.409 122 L HA 0.373 4.713 4.340 0.000 0.000 0.255 122 L C -2.125 174.530 176.870 -0.358 0.000 1.027 122 L CA -1.961 52.671 54.840 -0.346 0.000 0.834 122 L CB 2.102 43.920 42.059 -0.401 0.000 1.426 122 L HN 0.344 nan 8.230 nan 0.000 0.411 123 P HA -0.016 nan 4.420 nan 0.000 0.220 123 P C -1.337 175.771 177.300 -0.321 0.000 1.152 123 P CA 1.014 63.846 63.100 -0.447 0.000 0.812 123 P CB 0.164 31.392 31.700 -0.787 0.000 0.792 124 Y N -4.550 115.540 120.300 -0.350 0.000 2.620 124 Y HA 0.736 5.287 4.550 0.000 0.000 0.331 124 Y C -0.432 175.394 175.900 -0.123 0.000 1.173 124 Y CA -1.536 56.446 58.100 -0.197 0.000 1.076 124 Y CB 0.453 38.804 38.460 -0.181 0.000 1.336 124 Y HN -0.056 nan 8.280 nan 0.000 0.459 125 G N 0.104 108.991 108.800 0.146 0.000 2.645 125 G HA2 0.914 4.874 3.960 0.000 0.000 0.292 125 G HA3 0.914 4.874 3.960 0.000 0.000 0.292 125 G C -1.972 173.046 174.900 0.198 0.000 1.415 125 G CA -0.463 44.753 45.100 0.193 0.000 0.785 125 G HN 1.500 nan 8.290 nan 0.000 0.483 126 A N -0.702 122.183 122.820 0.109 0.000 2.588 126 A HA 0.877 5.197 4.320 0.000 0.000 0.290 126 A C -1.675 175.775 177.584 -0.224 0.000 1.136 126 A CA -0.650 51.342 52.037 -0.076 0.000 0.681 126 A CB 1.559 20.463 19.000 -0.161 0.000 1.282 126 A HN 0.812 nan 8.150 nan 0.000 0.421 127 H N -0.830 118.249 119.070 0.015 0.000 2.747 127 H HA 0.657 5.213 4.556 0.000 0.000 0.371 127 H C 0.783 176.107 175.328 -0.008 0.000 1.161 127 H CA 0.515 56.575 56.048 0.020 0.000 1.167 127 H CB 1.645 31.430 29.762 0.039 0.000 1.732 127 H HN 1.926 nan 8.280 nan 0.000 0.544 128 G N 0.900 109.775 108.800 0.125 0.000 2.512 128 G HA2 -0.345 3.615 3.960 0.000 0.000 0.254 128 G HA3 -0.345 3.615 3.960 0.000 0.000 0.254 128 G C 0.182 175.058 174.900 -0.039 0.000 1.199 128 G CA 0.561 45.638 45.100 -0.039 0.000 0.941 128 G HN 0.575 nan 8.290 nan 0.000 0.569 129 Y N 1.745 122.149 120.300 0.175 0.000 2.544 129 Y HA 0.162 4.712 4.550 0.000 0.000 0.286 129 Y C 3.209 179.251 175.900 0.236 0.000 1.141 129 Y CA 1.422 59.658 58.100 0.228 0.000 1.299 129 Y CB -0.190 38.342 38.460 0.119 0.000 1.030 129 Y HN 0.402 nan 8.280 nan 0.000 0.543 130 S N -0.022 115.829 115.700 0.252 0.000 2.372 130 S HA -0.279 4.191 4.470 0.000 0.000 0.227 130 S C 2.498 177.039 174.600 -0.099 0.000 1.044 130 S CA 1.529 59.801 58.200 0.121 0.000 1.050 130 S CB -1.051 62.135 63.200 -0.024 0.000 0.901 130 S HN 0.669 nan 8.310 nan 0.000 0.447 131 G N 0.745 109.307 108.800 -0.397 0.000 2.440 131 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 131 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 131 G C 1.116 175.530 174.900 -0.810 0.000 1.154 131 G CA 0.761 45.109 45.100 -1.254 0.000 0.767 131 G HN 0.488 nan 8.290 nan 0.000 0.552 132 F N -0.208 119.525 119.950 -0.360 0.000 2.192 132 F HA -0.106 4.421 4.527 0.000 0.000 0.301 132 F C 2.312 177.937 175.800 -0.292 0.000 1.079 132 F CA 1.338 59.161 58.000 -0.295 0.000 1.303 132 F CB -0.273 38.502 39.000 -0.374 0.000 1.024 132 F HN 0.196 nan 8.300 nan 0.000 0.494 133 Y N -1.578 118.775 120.300 0.087 0.000 2.479 133 Y HA -0.011 4.539 4.550 0.000 0.000 0.283 133 Y C 2.558 178.472 175.900 0.023 0.000 1.109 133 Y CA 1.066 59.204 58.100 0.063 0.000 1.239 133 Y CB -0.960 37.534 38.460 0.056 0.000 1.108 133 Y HN 0.021 nan 8.280 nan 0.000 0.548 134 T N -3.374 111.243 114.554 0.105 0.000 3.037 134 T HA -0.004 4.346 4.350 0.000 0.000 0.252 134 T C 1.498 176.291 174.700 0.154 0.000 1.073 134 T CA 0.298 62.443 62.100 0.075 0.000 1.091 134 T CB -0.554 68.321 68.868 0.012 0.000 0.935 134 T HN 0.004 nan 8.240 nan 0.000 0.488 135 F N 3.340 123.335 119.950 0.074 0.000 2.234 135 F HA 0.048 4.575 4.527 0.000 0.000 0.299 135 F C 2.918 178.760 175.800 0.070 0.000 1.087 135 F CA 0.376 58.421 58.000 0.074 0.000 1.340 135 F CB -1.030 37.996 39.000 0.043 0.000 1.031 135 F HN 0.407 nan 8.300 nan 0.000 0.500 136 S N -0.089 115.762 115.700 0.251 0.000 2.402 136 S HA -0.119 4.351 4.470 0.000 0.000 0.229 136 S C 2.081 176.783 174.600 0.169 0.000 1.021 136 S CA 0.798 59.098 58.200 0.167 0.000 0.974 136 S CB -0.889 62.379 63.200 0.114 0.000 0.800 136 S HN 0.391 nan 8.310 nan 0.000 0.484 137 L N 0.565 121.904 121.223 0.192 0.000 2.044 137 L HA 0.023 4.363 4.340 0.000 0.000 0.205 137 L C 2.666 179.692 176.870 0.259 0.000 1.075 137 L CA 1.088 56.085 54.840 0.262 0.000 0.747 137 L CB -0.665 41.516 42.059 0.203 0.000 0.903 137 L HN 0.300 nan 8.230 nan 0.000 0.435 138 L N -0.462 120.812 121.223 0.086 0.000 2.017 138 L HA -0.224 4.116 4.340 0.000 0.000 0.208 138 L C 2.290 179.091 176.870 -0.114 0.000 1.073 138 L CA 1.108 55.822 54.840 -0.209 0.000 0.745 138 L CB -0.701 40.911 42.059 -0.745 0.000 0.894 138 L HN 0.251 nan 8.230 nan 0.000 0.432 139 D N -1.133 119.308 120.400 0.068 0.000 2.190 139 D HA -0.241 4.399 4.640 0.000 0.000 0.200 139 D C 1.933 178.334 176.300 0.168 0.000 0.992 139 D CA 1.478 55.584 54.000 0.176 0.000 0.854 139 D CB -0.065 40.829 40.800 0.156 0.000 0.936 139 D HN 0.404 nan 8.370 nan 0.000 0.462 140 H N -0.190 118.889 119.070 0.014 0.000 2.276 140 H HA -0.003 4.553 4.556 0.000 0.000 0.307 140 H C 1.536 176.758 175.328 -0.176 0.000 1.061 140 H CA 1.744 57.724 56.048 -0.115 0.000 1.336 140 H CB -0.295 29.334 29.762 -0.222 0.000 1.396 140 H HN 0.175 nan 8.280 nan 0.000 0.503 141 H N -1.791 117.271 119.070 -0.015 0.000 2.548 141 H HA 0.048 4.604 4.556 0.000 0.000 0.268 141 H C -0.199 175.102 175.328 -0.046 0.000 0.975 141 H CA 0.317 56.308 56.048 -0.095 0.000 1.195 141 H CB -0.276 29.469 29.762 -0.028 0.000 1.397 141 H HN 0.300 nan 8.280 nan 0.000 0.572 142 Y N 2.404 122.696 120.300 -0.014 0.000 2.511 142 Y HA 0.204 4.754 4.550 0.000 0.000 0.332 142 Y C -0.193 175.717 175.900 0.016 0.000 1.177 142 Y CA -0.505 57.585 58.100 -0.016 0.000 1.422 142 Y CB 0.360 38.788 38.460 -0.053 0.000 1.271 142 Y HN -0.021 nan 8.280 nan 0.000 0.550 143 R N 6.537 126.487 120.500 -0.916 0.000 2.621 143 R HA 0.243 4.583 4.340 0.000 0.000 0.284 143 R C -2.316 173.465 176.300 -0.865 0.000 0.998 143 R CA -2.330 53.386 56.100 -0.640 0.000 0.895 143 R CB 1.314 31.435 30.300 -0.299 0.000 1.195 143 R HN 0.419 nan 8.270 nan 0.000 0.450 144 P HA -0.138 nan 4.420 nan 0.000 0.221 144 P C 0.365 177.593 177.300 -0.120 0.000 1.145 144 P CA 1.232 64.228 63.100 -0.174 0.000 0.795 144 P CB 0.306 31.999 31.700 -0.012 0.000 0.775 145 D N -2.601 117.716 120.400 -0.138 0.000 2.342 145 D HA 0.027 4.667 4.640 0.000 0.000 0.221 145 D C 0.519 176.773 176.300 -0.078 0.000 1.101 145 D CA -0.111 53.843 54.000 -0.077 0.000 0.837 145 D CB -0.941 39.825 40.800 -0.057 0.000 0.938 145 D HN 0.120 nan 8.370 nan 0.000 0.508 146 M N 1.195 120.719 119.600 -0.126 0.000 2.252 146 M HA 0.060 4.540 4.480 0.000 0.000 0.329 146 M C 0.853 177.138 176.300 -0.025 0.000 1.101 146 M CA 0.424 55.672 55.300 -0.087 0.000 1.117 146 M CB 0.591 33.123 32.600 -0.114 0.000 1.563 146 M HN 0.064 nan 8.290 nan 0.000 0.445 147 T N -1.341 113.206 114.554 -0.011 0.000 2.874 147 T HA 0.199 4.549 4.350 0.000 0.000 0.281 147 T C 1.013 175.729 174.700 0.026 0.000 0.994 147 T CA -0.812 61.293 62.100 0.009 0.000 1.015 147 T CB 1.048 69.919 68.868 0.005 0.000 1.028 147 T HN 0.679 nan 8.240 nan 0.000 0.523 148 T N 0.443 115.019 114.554 0.036 0.000 2.803 148 T HA -0.103 4.247 4.350 0.000 0.000 0.269 148 T C 1.778 176.507 174.700 0.049 0.000 1.052 148 T CA 1.769 63.899 62.100 0.050 0.000 1.136 148 T CB -0.420 68.476 68.868 0.047 0.000 0.864 148 T HN 0.840 nan 8.240 nan 0.000 0.467 149 E N 1.473 121.693 120.200 0.033 0.000 2.077 149 E HA -0.131 4.219 4.350 0.000 0.000 0.193 149 E C 2.054 178.670 176.600 0.026 0.000 0.989 149 E CA 1.396 57.813 56.400 0.028 0.000 0.800 149 E CB -0.131 29.577 29.700 0.013 0.000 0.746 149 E HN 0.592 nan 8.360 nan 0.000 0.452 150 E N -0.664 119.547 120.200 0.018 0.000 2.150 150 E HA -0.067 4.283 4.350 0.000 0.000 0.193 150 E C 2.071 178.690 176.600 0.031 0.000 0.985 150 E CA 0.750 57.156 56.400 0.011 0.000 0.814 150 E CB -0.252 29.444 29.700 -0.007 0.000 0.752 150 E HN 0.415 nan 8.360 nan 0.000 0.466 151 G N 1.845 110.676 108.800 0.052 0.000 2.433 151 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 151 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 151 G C 1.591 176.553 174.900 0.102 0.000 1.186 151 G CA 0.487 45.638 45.100 0.085 0.000 0.779 151 G HN 0.090 nan 8.290 nan 0.000 0.543 152 L N 0.536 121.828 121.223 0.115 0.000 2.189 152 L HA -0.100 4.240 4.340 0.000 0.000 0.214 152 L C 2.322 179.291 176.870 0.165 0.000 1.097 152 L CA 1.064 56.017 54.840 0.189 0.000 0.764 152 L CB -0.300 41.868 42.059 0.182 0.000 0.900 152 L HN 0.134 nan 8.230 nan 0.000 0.436 153 D N -0.417 120.026 120.400 0.072 0.000 2.162 153 D HA -0.115 4.525 4.640 0.000 0.000 0.203 153 D C 2.024 178.336 176.300 0.020 0.000 0.967 153 D CA 0.735 54.746 54.000 0.019 0.000 0.840 153 D CB -0.003 40.788 40.800 -0.015 0.000 0.972 153 D HN 0.126 nan 8.370 nan 0.000 0.482 154 L N 0.722 121.961 121.223 0.027 0.000 2.093 154 L HA -0.009 4.331 4.340 0.000 0.000 0.208 154 L C 2.025 178.927 176.870 0.053 0.000 1.085 154 L CA 1.218 56.061 54.840 0.005 0.000 0.755 154 L CB -0.600 41.477 42.059 0.031 0.000 0.904 154 L HN 0.020 nan 8.230 nan 0.000 0.435 155 L N -0.483 120.807 121.223 0.112 0.000 2.017 155 L HA -0.254 4.086 4.340 0.000 0.000 0.208 155 L C 2.684 179.695 176.870 0.235 0.000 1.073 155 L CA 1.733 56.660 54.840 0.144 0.000 0.745 155 L CB -0.352 41.796 42.059 0.149 0.000 0.894 155 L HN 0.363 nan 8.230 nan 0.000 0.432 156 K N -0.213 120.388 120.400 0.334 0.000 2.063 156 K HA -0.269 4.051 4.320 0.000 0.000 0.208 156 K C 2.121 178.805 176.600 0.141 0.000 1.048 156 K CA 1.729 58.198 56.287 0.302 0.000 0.928 156 K CB -0.160 32.349 32.500 0.014 0.000 0.713 156 K HN 0.185 nan 8.250 nan 0.000 0.442 157 L N 1.107 122.370 121.223 0.066 0.000 2.093 157 L HA -0.169 4.171 4.340 0.000 0.000 0.208 157 L C 2.148 179.052 176.870 0.057 0.000 1.085 157 L CA 1.587 56.441 54.840 0.024 0.000 0.755 157 L CB -0.622 41.405 42.059 -0.054 0.000 0.904 157 L HN 0.306 nan 8.230 nan 0.000 0.435 158 C N -1.748 117.596 119.300 0.073 0.000 2.432 158 C HA -0.134 4.326 4.460 0.000 0.000 0.277 158 C C 2.716 177.757 174.990 0.086 0.000 1.249 158 C CA 0.976 60.039 59.018 0.075 0.000 1.725 158 C CB -0.810 26.966 27.740 0.061 0.000 2.028 158 C HN 0.465 nan 8.230 nan 0.000 0.477 159 V N 0.675 120.664 119.914 0.124 0.000 2.490 159 V HA -0.269 3.851 4.120 0.000 0.000 0.250 159 V C 2.398 178.600 176.094 0.179 0.000 1.061 159 V CA 1.874 64.280 62.300 0.178 0.000 1.064 159 V CB -0.823 31.159 31.823 0.266 0.000 0.670 159 V HN 0.653 nan 8.190 nan 0.000 0.461 160 Q N -0.406 119.468 119.800 0.124 0.000 2.123 160 Q HA -0.219 4.121 4.340 0.000 0.000 0.199 160 Q C 2.299 178.332 176.000 0.055 0.000 0.966 160 Q CA 1.466 57.316 55.803 0.078 0.000 0.845 160 Q CB -0.131 28.637 28.738 0.049 0.000 0.907 160 Q HN 0.625 nan 8.270 nan 0.000 0.439 161 E N 1.356 121.590 120.200 0.057 0.000 2.106 161 E HA -0.129 4.221 4.350 0.000 0.000 0.192 161 E C 1.748 178.337 176.600 -0.018 0.000 0.984 161 E CA 0.954 57.380 56.400 0.043 0.000 0.806 161 E CB -0.196 29.552 29.700 0.080 0.000 0.750 161 E HN 0.291 nan 8.360 nan 0.000 0.458 162 L N 0.259 121.476 121.223 -0.010 0.000 2.093 162 L HA -0.120 4.220 4.340 0.000 0.000 0.208 162 L C 2.295 179.179 176.870 0.024 0.000 1.085 162 L CA 1.540 56.323 54.840 -0.095 0.000 0.755 162 L CB -0.337 41.723 42.059 0.002 0.000 0.904 162 L HN 0.192 nan 8.230 nan 0.000 0.435 163 E N -0.376 119.882 120.200 0.097 0.000 2.347 163 E HA -0.196 4.154 4.350 0.000 0.000 0.196 163 E C 1.994 178.568 176.600 -0.043 0.000 1.008 163 E CA 0.539 56.942 56.400 0.005 0.000 0.852 163 E CB 0.190 29.872 29.700 -0.030 0.000 0.783 163 E HN 0.335 nan 8.360 nan 0.000 0.505 164 K N 0.517 120.896 120.400 -0.035 0.000 2.078 164 K HA -0.005 4.315 4.320 0.000 0.000 0.203 164 K C 1.923 178.495 176.600 -0.047 0.000 1.043 164 K CA 0.529 56.796 56.287 -0.033 0.000 0.960 164 K CB 0.364 32.859 32.500 -0.007 0.000 0.761 164 K HN -0.104 nan 8.250 nan 0.000 0.448 165 R N -0.002 120.447 120.500 -0.084 0.000 2.223 165 R HA 0.189 4.529 4.340 0.000 0.000 0.198 165 R C 0.881 177.088 176.300 -0.156 0.000 0.984 165 R CA 0.176 56.233 56.100 -0.073 0.000 1.018 165 R CB -0.060 30.266 30.300 0.044 0.000 0.945 165 R HN 0.286 nan 8.270 nan 0.000 0.479 166 M N 1.776 121.173 119.600 -0.338 0.000 2.217 166 M HA 0.091 4.571 4.480 0.000 0.000 0.354 166 M C -1.282 174.977 176.300 -0.067 0.000 1.225 166 M CA -1.386 53.759 55.300 -0.259 0.000 1.137 166 M CB 1.096 33.533 32.600 -0.270 0.000 1.576 166 M HN -0.211 nan 8.290 nan 0.000 0.461 167 P HA 0.003 nan 4.420 nan 0.000 0.219 167 P C -0.069 177.231 177.300 0.001 0.000 1.150 167 P CA 1.075 64.168 63.100 -0.011 0.000 0.814 167 P CB 0.258 31.951 31.700 -0.012 0.000 0.787 168 M N -0.208 119.413 119.600 0.035 0.000 2.342 168 M HA 0.160 4.640 4.480 0.000 0.000 0.332 168 M C -0.055 176.270 176.300 0.042 0.000 1.166 168 M CA -0.334 54.998 55.300 0.053 0.000 1.086 168 M CB 0.622 33.281 32.600 0.098 0.000 1.541 168 M HN -0.204 nan 8.290 nan 0.000 0.462 169 D N 2.617 123.010 120.400 -0.012 0.000 2.456 169 D HA 0.191 4.831 4.640 0.000 0.000 0.219 169 D C 0.113 176.360 176.300 -0.088 0.000 1.126 169 D CA -0.424 53.496 54.000 -0.133 0.000 0.890 169 D CB 0.106 40.837 40.800 -0.115 0.000 1.025 169 D HN 0.423 nan 8.370 nan 0.000 0.511 170 F N 1.612 121.555 119.950 -0.013 0.000 2.769 170 F HA 0.300 4.827 4.527 0.000 0.000 0.304 170 F C 0.872 176.669 175.800 -0.005 0.000 1.158 170 F CA -0.782 57.215 58.000 -0.006 0.000 1.398 170 F CB -0.154 38.842 39.000 -0.006 0.000 1.094 170 F HN 0.008 nan 8.300 nan 0.000 0.553 171 K N 1.127 121.389 120.400 -0.229 0.000 3.096 171 K HA -0.153 4.167 4.320 0.000 0.000 0.266 171 K C 0.792 177.362 176.600 -0.050 0.000 1.043 171 K CA 0.770 56.979 56.287 -0.130 0.000 0.758 171 K CB -2.147 30.342 32.500 -0.019 0.000 1.260 171 K HN 1.112 nan 8.250 nan 0.000 0.481 172 G N -1.790 106.918 108.800 -0.154 0.000 2.877 172 G HA2 -0.202 3.758 3.960 0.000 0.000 0.279 172 G HA3 -0.202 3.758 3.960 0.000 0.000 0.279 172 G C -0.051 175.024 174.900 0.292 0.000 1.431 172 G CA -0.020 45.152 45.100 0.120 0.000 0.883 172 G HN 1.127 nan 8.290 nan 0.000 0.547 173 V N -2.161 117.866 119.914 0.188 0.000 3.046 173 V HA 0.877 4.997 4.120 0.000 0.000 0.316 173 V C 0.474 176.539 176.094 -0.049 0.000 1.104 173 V CA -1.397 60.928 62.300 0.041 0.000 1.006 173 V CB 2.064 33.839 31.823 -0.079 0.000 1.058 173 V HN 1.006 nan 8.190 nan 0.000 0.440 174 I N 1.876 122.397 120.570 -0.081 0.000 2.404 174 I HA 0.593 4.763 4.170 0.000 0.000 0.293 174 I C -0.656 175.373 176.117 -0.147 0.000 0.992 174 I CA -0.815 60.436 61.300 -0.080 0.000 1.149 174 I CB 1.995 39.967 38.000 -0.047 0.000 1.315 174 I HN 0.477 nan 8.210 nan 0.000 0.446 175 V N 6.535 126.355 119.914 -0.157 0.000 2.667 175 V HA 0.537 4.657 4.120 0.000 0.000 0.308 175 V C -0.244 175.810 176.094 -0.066 0.000 1.048 175 V CA -0.786 61.412 62.300 -0.170 0.000 0.928 175 V CB 2.051 33.708 31.823 -0.278 0.000 1.004 175 V HN 0.653 nan 8.190 nan 0.000 0.444 176 K N 3.818 124.189 120.400 -0.048 0.000 2.498 176 K HA 0.683 5.003 4.320 0.000 0.000 0.254 176 K C -1.627 174.975 176.600 0.004 0.000 0.933 176 K CA -0.674 55.603 56.287 -0.015 0.000 0.806 176 K CB 2.914 35.403 32.500 -0.018 0.000 1.301 176 K HN 0.478 nan 8.250 nan 0.000 0.432 177 I N 2.041 122.620 120.570 0.015 0.000 2.474 177 I HA 0.376 4.546 4.170 0.000 0.000 0.294 177 I C -0.612 175.522 176.117 0.029 0.000 1.005 177 I CA -1.314 60.004 61.300 0.030 0.000 1.113 177 I CB 2.013 40.032 38.000 0.032 0.000 1.289 177 I HN 0.156 nan 8.210 nan 0.000 0.436 178 V N 4.792 124.740 119.914 0.056 0.000 2.409 178 V HA 0.452 4.572 4.120 0.000 0.000 0.291 178 V C -0.754 175.403 176.094 0.106 0.000 1.020 178 V CA -0.396 61.950 62.300 0.076 0.000 0.848 178 V CB 1.404 33.293 31.823 0.110 0.000 0.990 178 V HN 0.927 nan 8.190 nan 0.000 0.430 179 D N 2.729 123.142 120.400 0.023 0.000 2.812 179 D HA 0.299 4.939 4.640 0.000 0.000 0.318 179 D C 0.881 176.877 176.300 -0.506 0.000 1.234 179 D CA -0.633 53.257 54.000 -0.182 0.000 0.989 179 D CB 0.874 41.578 40.800 -0.160 0.000 1.442 179 D HN 0.352 nan 8.370 nan 0.000 0.537 180 K N -0.765 118.919 120.400 -1.193 0.000 2.218 180 K HA -0.123 4.197 4.320 0.000 0.000 0.205 180 K C -0.314 176.172 176.600 -0.190 0.000 1.046 180 K CA 1.083 56.818 56.287 -0.920 0.000 0.933 180 K CB -0.489 31.589 32.500 -0.703 0.000 0.728 180 K HN 0.385 nan 8.250 nan 0.000 0.454 184 I N 1.258 121.763 120.570 -0.108 0.000 2.406 184 I HA 0.590 4.760 4.170 0.000 0.000 0.290 184 I C 0.160 176.254 176.117 -0.038 0.000 0.999 184 I CA -0.758 60.512 61.300 -0.051 0.000 1.124 184 I CB 2.102 40.078 38.000 -0.041 0.000 1.289 184 I HN 0.713 nan 8.210 nan 0.000 0.441 185 R N 4.613 125.102 120.500 -0.020 0.000 2.837 185 R HA 0.634 4.974 4.340 0.000 0.000 0.271 185 R C -1.260 175.040 176.300 -0.001 0.000 0.993 185 R CA -0.992 55.101 56.100 -0.012 0.000 0.931 185 R CB 1.876 32.170 30.300 -0.010 0.000 1.206 185 R HN 0.574 nan 8.270 nan 0.000 0.474 186 Q N 1.741 121.543 119.800 0.004 0.000 2.322 186 Q HA 0.273 4.613 4.340 0.000 0.000 0.265 186 Q C -0.943 175.074 176.000 0.027 0.000 0.985 186 Q CA -0.894 54.915 55.803 0.010 0.000 0.849 186 Q CB 2.079 30.821 28.738 0.005 0.000 1.274 186 Q HN 0.588 nan 8.270 nan 0.000 0.449 187 V N 5.527 125.467 119.914 0.044 0.000 2.180 187 V HA -0.073 4.047 4.120 0.000 0.000 0.238 187 V C 0.777 176.927 176.094 0.093 0.000 1.337 187 V CA 0.436 62.785 62.300 0.083 0.000 1.338 187 V CB -0.790 31.121 31.823 0.147 0.000 1.431 187 V HN 0.876 nan 8.190 nan 0.000 0.498 188 D N 2.208 122.646 120.400 0.062 0.000 2.393 188 D HA -0.188 4.452 4.640 0.000 0.000 0.220 188 D C 0.528 176.872 176.300 0.074 0.000 0.974 188 D CA 0.960 54.994 54.000 0.058 0.000 0.931 188 D CB -0.093 40.729 40.800 0.036 0.000 0.889 188 D HN 0.697 nan 8.370 nan 0.000 0.512 189 D N -1.048 119.408 120.400 0.092 0.000 2.434 189 D HA 0.128 4.768 4.640 0.000 0.000 0.275 189 D C -0.684 175.688 176.300 0.120 0.000 1.172 189 D CA -0.836 53.212 54.000 0.080 0.000 0.916 189 D CB -0.094 40.725 40.800 0.032 0.000 1.041 189 D HN 0.106 nan 8.370 nan 0.000 0.501 190 F N 0.765 120.720 119.950 0.008 0.000 2.871 190 F HA 0.105 4.632 4.527 0.000 0.000 0.344 190 F C 1.565 177.372 175.800 0.011 0.000 1.078 190 F CA -0.002 58.006 58.000 0.012 0.000 1.149 190 F CB 0.759 39.770 39.000 0.019 0.000 1.087 190 F HN -0.033 nan 8.300 nan 0.000 0.557 191 Q N 1.178 121.072 119.800 0.157 0.000 2.500 191 Q HA 0.253 4.593 4.340 0.000 0.000 0.213 191 Q C 0.349 176.357 176.000 0.014 0.000 0.974 191 Q CA 0.991 56.851 55.803 0.095 0.000 0.918 191 Q CB 0.093 28.868 28.738 0.062 0.000 0.980 191 Q HN 0.260 nan 8.270 nan 0.000 0.505 192 A N -0.211 122.579 122.820 -0.050 0.000 2.778 192 A HA 0.135 4.455 4.320 0.000 0.000 0.249 192 A C -0.779 176.719 177.584 -0.143 0.000 1.317 192 A CA -0.664 51.318 52.037 -0.093 0.000 1.170 192 A CB -0.188 18.782 19.000 -0.050 0.000 1.341 192 A HN 0.119 nan 8.150 nan 0.000 0.785 193 Q N 0.000 119.634 119.800 -0.277 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.633 55.803 -0.283 0.000 1.022 193 Q CB 0.000 28.450 28.738 -0.481 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481