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 1lx7_1_A DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALXDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS XEEWQAXGVX NYEXESATLL DATA SEQUENCE TXCASQGLRA GXVAGVIVNR TQQEIPNAET XKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.602 174.600 0.004 0.000 1.055 4 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 4 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 5 D N 1.712 122.116 120.400 0.006 0.000 2.249 5 D HA 0.165 4.805 4.640 0.000 0.000 0.205 5 D C 0.767 177.088 176.300 0.034 0.000 0.962 5 D CA 1.440 55.451 54.000 0.018 0.000 0.860 5 D CB 0.667 41.475 40.800 0.013 0.000 0.955 5 D HN 0.513 nan 8.370 nan 0.000 0.505 6 V N -1.407 118.524 119.914 0.028 0.000 2.628 6 V HA 0.357 4.478 4.120 0.000 0.000 0.306 6 V C 0.898 177.027 176.094 0.058 0.000 1.045 6 V CA -1.043 61.290 62.300 0.056 0.000 0.905 6 V CB 1.749 33.589 31.823 0.029 0.000 0.997 6 V HN -0.132 nan 8.190 nan 0.000 0.436 7 F N 2.694 122.622 119.950 -0.037 0.000 2.025 7 F HA 0.046 4.573 4.527 0.000 0.000 0.291 7 F C 2.275 177.970 175.800 -0.175 0.000 1.150 7 F CA 2.445 60.366 58.000 -0.132 0.000 1.166 7 F CB -0.469 38.406 39.000 -0.208 0.000 0.995 7 F HN 0.791 nan 8.300 nan 0.000 0.474 8 H N 0.433 119.417 119.070 -0.144 0.000 2.289 8 H HA -0.169 4.387 4.556 0.000 0.000 0.296 8 H C 2.278 177.474 175.328 -0.220 0.000 1.091 8 H CA 2.397 58.321 56.048 -0.206 0.000 1.274 8 H CB -0.890 28.861 29.762 -0.018 0.000 1.364 8 H HN 0.276 nan 8.280 nan 0.000 0.490 9 L N -0.671 120.494 121.223 -0.097 0.000 2.201 9 L HA -0.017 4.323 4.340 0.000 0.000 0.212 9 L C 1.356 178.232 176.870 0.010 0.000 1.105 9 L CA 0.713 55.526 54.840 -0.045 0.000 0.775 9 L CB -0.596 41.414 42.059 -0.082 0.000 0.913 9 L HN 0.625 nan 8.230 nan 0.000 0.440 10 G N 1.116 109.812 108.800 -0.174 0.000 2.314 10 G HA2 -0.265 3.695 3.960 0.000 0.000 0.292 10 G HA3 -0.265 3.695 3.960 0.000 0.000 0.292 10 G C -0.254 174.641 174.900 -0.008 0.000 1.059 10 G CA 0.109 45.083 45.100 -0.209 0.000 0.982 10 G HN 0.257 nan 8.290 nan 0.000 0.505 11 L N -0.490 120.724 121.223 -0.014 0.000 2.333 11 L HA 0.881 5.221 4.340 0.000 0.000 0.263 11 L C 0.691 177.560 176.870 -0.003 0.000 1.014 11 L CA -0.659 54.183 54.840 0.004 0.000 0.820 11 L CB 2.419 44.484 42.059 0.011 0.000 1.352 11 L HN 0.371 nan 8.230 nan 0.000 0.421 12 T N -3.567 110.986 114.554 -0.002 0.000 2.942 12 T HA 0.318 4.668 4.350 0.000 0.000 0.289 12 T C 0.526 175.224 174.700 -0.002 0.000 1.044 12 T CA -0.802 61.296 62.100 -0.002 0.000 1.023 12 T CB 2.171 71.036 68.868 -0.004 0.000 1.123 12 T HN 0.641 nan 8.240 nan 0.000 0.512 13 K N 0.391 120.791 120.400 -0.001 0.000 2.148 13 K HA -0.143 4.177 4.320 0.000 0.000 0.204 13 K C 2.019 178.616 176.600 -0.006 0.000 1.050 13 K CA 1.420 57.706 56.287 -0.002 0.000 0.942 13 K CB -0.286 32.214 32.500 0.000 0.000 0.724 13 K HN 0.678 nan 8.250 nan 0.000 0.446 14 N N 1.308 120.004 118.700 -0.006 0.000 2.223 14 N HA -0.170 4.570 4.740 0.000 0.000 0.185 14 N C 1.080 176.583 175.510 -0.012 0.000 1.016 14 N CA 1.670 54.714 53.050 -0.009 0.000 0.863 14 N CB -0.058 38.424 38.487 -0.009 0.000 0.983 14 N HN 0.166 nan 8.380 nan 0.000 0.429 15 D N 0.086 120.478 120.400 -0.013 0.000 2.149 15 D HA -0.117 4.523 4.640 0.000 0.000 0.198 15 D C 1.682 177.972 176.300 -0.017 0.000 0.990 15 D CA 0.742 54.731 54.000 -0.018 0.000 0.839 15 D CB -0.163 40.627 40.800 -0.018 0.000 0.948 15 D HN 0.401 nan 8.370 nan 0.000 0.460 16 L N 0.140 121.355 121.223 -0.013 0.000 2.465 16 L HA -0.052 4.288 4.340 0.000 0.000 0.224 16 L C 0.451 177.313 176.870 -0.014 0.000 1.145 16 L CA 0.392 55.224 54.840 -0.014 0.000 0.834 16 L CB -0.333 41.716 42.059 -0.017 0.000 0.944 16 L HN 0.022 nan 8.230 nan 0.000 0.451 17 Q N -0.098 119.694 119.800 -0.013 0.000 2.457 17 Q HA -0.263 4.077 4.340 0.000 0.000 0.283 17 Q C 1.163 177.156 176.000 -0.013 0.000 1.234 17 Q CA 0.947 56.743 55.803 -0.012 0.000 0.877 17 Q CB -2.164 26.567 28.738 -0.011 0.000 1.250 17 Q HN 0.778 nan 8.270 nan 0.000 0.481 18 G N -1.887 106.904 108.800 -0.015 0.000 2.157 18 G HA2 -0.246 3.714 3.960 0.000 0.000 0.248 18 G HA3 -0.246 3.714 3.960 0.000 0.000 0.248 18 G C 0.346 175.232 174.900 -0.024 0.000 0.979 18 G CA 0.409 45.499 45.100 -0.017 0.000 0.650 18 G HN 1.219 nan 8.290 nan 0.000 0.529 19 A N 0.215 123.018 122.820 -0.028 0.000 2.498 19 A HA 0.621 4.941 4.320 0.000 0.000 0.239 19 A C 1.477 179.025 177.584 -0.060 0.000 1.068 19 A CA 1.762 53.775 52.037 -0.040 0.000 0.766 19 A CB 0.281 19.259 19.000 -0.038 0.000 1.003 19 A HN 1.654 nan 8.150 nan 0.000 0.497 20 T N 0.047 114.556 114.554 -0.075 0.000 3.043 20 T HA 0.385 4.736 4.350 0.000 0.000 0.272 20 T C 0.083 174.686 174.700 -0.162 0.000 0.990 20 T CA 0.060 62.099 62.100 -0.101 0.000 0.897 20 T CB -0.415 68.412 68.868 -0.067 0.000 1.111 20 T HN 0.533 nan 8.240 nan 0.000 0.529 21 L N 1.679 122.813 121.223 -0.149 0.000 2.362 21 L HA 0.868 5.208 4.340 0.000 0.000 0.275 21 L C -1.386 175.376 176.870 -0.180 0.000 0.998 21 L CA -0.953 53.778 54.840 -0.181 0.000 0.820 21 L CB 1.839 43.835 42.059 -0.105 0.000 1.270 21 L HN 0.232 nan 8.230 nan 0.000 0.415 22 A N 5.813 128.482 122.820 -0.252 0.000 2.393 22 A HA 0.686 5.006 4.320 0.000 0.000 0.306 22 A C -1.037 176.510 177.584 -0.062 0.000 1.050 22 A CA -0.539 51.406 52.037 -0.155 0.000 0.724 22 A CB 1.184 20.065 19.000 -0.198 0.000 1.248 22 A HN 0.675 nan 8.150 nan 0.000 0.424 23 I N 2.505 123.073 120.570 -0.003 0.000 2.342 23 I HA 0.368 4.538 4.170 0.000 0.000 0.291 23 I C -0.215 175.942 176.117 0.066 0.000 1.010 23 I CA -0.614 60.705 61.300 0.030 0.000 1.308 23 I CB 1.774 39.784 38.000 0.017 0.000 1.400 23 I HN 0.476 nan 8.210 nan 0.000 0.488 24 V N 5.758 125.730 119.914 0.097 0.000 2.276 24 V HA 0.489 4.609 4.120 0.000 0.000 0.268 24 V C -2.494 173.652 176.094 0.086 0.000 1.032 24 V CA -1.834 60.536 62.300 0.117 0.000 0.810 24 V CB 0.388 32.320 31.823 0.182 0.000 1.060 24 V HN 0.476 nan 8.190 nan 0.000 0.446 25 P HA 0.316 nan 4.420 nan 0.000 0.276 25 P C 0.885 178.219 177.300 0.056 0.000 1.261 25 P CA 0.247 63.374 63.100 0.045 0.000 0.800 25 P CB 1.925 33.638 31.700 0.022 0.000 1.066 26 G N -0.359 108.465 108.800 0.039 0.000 2.411 26 G HA2 -0.056 3.904 3.960 0.000 0.000 0.213 26 G HA3 -0.056 3.904 3.960 0.000 0.000 0.213 26 G C 0.335 175.250 174.900 0.025 0.000 1.166 26 G CA 0.425 45.548 45.100 0.038 0.000 0.802 26 G HN 0.485 nan 8.290 nan 0.000 0.533 27 D N 0.602 121.007 120.400 0.009 0.000 2.249 27 D HA 0.229 4.869 4.640 0.000 0.000 0.246 27 D C -1.218 175.083 176.300 0.001 0.000 1.114 27 D CA -2.165 51.831 54.000 -0.006 0.000 0.854 27 D CB 2.351 43.139 40.800 -0.019 0.000 1.132 27 D HN 0.021 nan 8.370 nan 0.000 0.461 28 P HA -0.077 nan 4.420 nan 0.000 0.226 28 P C 0.407 177.707 177.300 -0.001 0.000 1.153 28 P CA 0.554 63.670 63.100 0.028 0.000 0.777 28 P CB 0.592 32.315 31.700 0.038 0.000 0.794 29 D N -0.418 119.969 120.400 -0.021 0.000 2.363 29 D HA -0.030 4.610 4.640 0.000 0.000 0.220 29 D C 1.725 177.979 176.300 -0.076 0.000 0.994 29 D CA 0.516 54.491 54.000 -0.041 0.000 0.890 29 D CB 0.032 40.810 40.800 -0.036 0.000 0.906 29 D HN 0.127 nan 8.370 nan 0.000 0.530 30 R N -0.031 120.426 120.500 -0.072 0.000 2.334 30 R HA 0.124 4.464 4.340 0.000 0.000 0.212 30 R C 2.053 178.271 176.300 -0.136 0.000 0.897 30 R CA 0.011 56.055 56.100 -0.092 0.000 1.056 30 R CB -0.220 30.046 30.300 -0.057 0.000 1.046 30 R HN 0.092 nan 8.270 nan 0.000 0.513 31 V N 1.384 121.211 119.914 -0.146 0.000 2.295 31 V HA -0.250 3.870 4.120 0.000 0.000 0.246 31 V C 2.428 178.234 176.094 -0.479 0.000 1.049 31 V CA 2.068 64.246 62.300 -0.204 0.000 1.024 31 V CB -0.391 31.377 31.823 -0.090 0.000 0.648 31 V HN 0.345 nan 8.190 nan 0.000 0.447 32 E N -0.034 119.733 120.200 -0.722 0.000 2.058 32 E HA -0.271 4.079 4.350 0.000 0.000 0.194 32 E C 2.321 178.560 176.600 -0.602 0.000 0.997 32 E CA 1.328 57.069 56.400 -1.099 0.000 0.801 32 E CB 0.006 29.192 29.700 -0.857 0.000 0.746 32 E HN 0.386 nan 8.360 nan 0.000 0.450 33 K N 0.427 120.614 120.400 -0.354 0.000 2.032 33 K HA -0.150 4.170 4.320 0.000 0.000 0.209 33 K C 2.230 178.722 176.600 -0.180 0.000 1.048 33 K CA 1.177 57.331 56.287 -0.221 0.000 0.927 33 K CB -0.524 31.884 32.500 -0.153 0.000 0.712 33 K HN 0.325 nan 8.250 nan 0.000 0.441 34 I N 0.985 121.454 120.570 -0.168 0.000 2.163 34 I HA -0.276 3.894 4.170 0.000 0.000 0.243 34 I C 2.425 178.479 176.117 -0.104 0.000 1.085 34 I CA 1.328 62.563 61.300 -0.109 0.000 1.347 34 I CB -0.420 37.532 38.000 -0.080 0.000 1.044 34 I HN 0.059 nan 8.210 nan 0.000 0.408 35 A N 0.676 123.403 122.820 -0.156 0.000 1.972 35 A HA -0.114 4.206 4.320 0.000 0.000 0.219 35 A C 2.516 180.060 177.584 -0.066 0.000 1.169 35 A CA 1.631 53.619 52.037 -0.083 0.000 0.635 35 A CB -0.728 18.231 19.000 -0.069 0.000 0.810 35 A HN 0.443 nan 8.150 nan 0.000 0.446 36 A N -0.838 121.900 122.820 -0.136 0.000 2.019 36 A HA 0.172 4.492 4.320 0.000 0.000 0.219 36 A C 1.206 178.765 177.584 -0.042 0.000 1.164 36 A CA 0.734 52.721 52.037 -0.084 0.000 0.644 36 A CB -0.495 18.434 19.000 -0.118 0.000 0.805 36 A HN 0.425 nan 8.150 nan 0.000 0.449 40 K N -0.177 120.249 120.400 0.044 0.000 3.490 40 K HA -0.145 4.175 4.320 0.000 0.000 0.273 40 K C -2.414 174.237 176.600 0.084 0.000 0.916 40 K CA 0.297 56.615 56.287 0.051 0.000 0.718 40 K CB -1.244 31.276 32.500 0.032 0.000 1.477 40 K HN 0.235 nan 8.250 nan 0.000 0.452 41 P HA 0.170 nan 4.420 nan 0.000 0.276 41 P C -0.357 177.106 177.300 0.273 0.000 1.235 41 P CA -0.131 63.122 63.100 0.255 0.000 0.772 41 P CB 1.317 33.182 31.700 0.275 0.000 0.871 42 V N 3.695 123.716 119.914 0.179 0.000 2.760 42 V HA 0.311 4.431 4.120 0.000 0.000 0.309 42 V C 0.269 175.976 176.094 -0.646 0.000 1.077 42 V CA -0.935 61.254 62.300 -0.185 0.000 0.910 42 V CB 2.406 34.152 31.823 -0.128 0.000 1.008 42 V HN 0.485 nan 8.190 nan 0.000 0.424 43 K N 2.905 122.520 120.400 -1.307 0.000 2.322 43 K HA 0.472 4.792 4.320 0.000 0.000 0.283 43 K C 0.152 176.340 176.600 -0.688 0.000 1.042 43 K CA -0.291 55.016 56.287 -1.635 0.000 0.958 43 K CB 0.849 32.453 32.500 -1.493 0.000 0.984 43 K HN 0.648 nan 8.250 nan 0.000 0.473 44 L N 2.551 123.489 121.223 -0.476 0.000 2.262 44 L HA 0.323 4.663 4.340 0.000 0.000 0.197 44 L C 0.568 177.344 176.870 -0.156 0.000 1.073 44 L CA 0.216 54.924 54.840 -0.221 0.000 0.800 44 L CB 0.289 42.285 42.059 -0.105 0.000 0.987 44 L HN 0.760 nan 8.230 nan 0.000 0.470 45 A N -1.264 121.480 122.820 -0.127 0.000 2.586 45 A HA 0.641 4.961 4.320 0.000 0.000 0.290 45 A C -1.167 176.357 177.584 -0.099 0.000 1.086 45 A CA -0.262 51.719 52.037 -0.094 0.000 0.665 45 A CB 1.734 20.772 19.000 0.063 0.000 1.279 45 A HN -0.138 nan 8.150 nan 0.000 0.423 46 S N -0.037 115.487 115.700 -0.292 0.000 2.461 46 S HA 0.578 5.048 4.470 0.000 0.000 0.245 46 S C -1.952 172.379 174.600 -0.449 0.000 1.039 46 S CA -0.301 57.777 58.200 -0.202 0.000 1.077 46 S CB 0.007 63.146 63.200 -0.102 0.000 1.171 46 S HN 0.833 nan 8.310 nan 0.000 0.433 47 H N 3.661 122.783 119.070 0.087 0.000 2.744 47 H HA 0.696 5.253 4.556 0.000 0.000 0.339 47 H C 0.556 175.921 175.328 0.061 0.000 1.004 47 H CA -0.702 55.383 56.048 0.061 0.000 1.257 47 H CB 0.959 30.751 29.762 0.049 0.000 1.552 47 H HN 0.543 nan 8.280 nan 0.000 0.522 48 R N 1.078 121.624 120.500 0.076 0.000 3.982 48 R HA -0.196 4.144 4.340 0.000 0.000 0.360 48 R C 0.119 176.348 176.300 -0.118 0.000 0.241 48 R CA 0.979 57.052 56.100 -0.045 0.000 1.177 48 R CB -0.934 29.300 30.300 -0.109 0.000 1.024 48 R HN 0.677 nan 8.270 nan 0.000 0.550 49 E N 1.169 121.174 120.200 -0.325 0.000 2.419 49 E HA 0.230 4.580 4.350 0.000 0.000 0.190 49 E C -0.214 176.248 176.600 -0.230 0.000 1.040 49 E CA 0.161 56.391 56.400 -0.283 0.000 0.900 49 E CB -0.108 29.398 29.700 -0.323 0.000 1.054 49 E HN 0.252 nan 8.360 nan 0.000 0.462 50 F N 0.982 120.979 119.950 0.078 0.000 2.300 50 F HA 0.221 4.748 4.527 0.000 0.000 0.364 50 F C 0.531 176.388 175.800 0.095 0.000 1.090 50 F CA -0.514 57.542 58.000 0.093 0.000 1.200 50 F CB 0.977 40.049 39.000 0.120 0.000 1.493 50 F HN -0.363 nan 8.300 nan 0.000 0.518 51 T N 1.368 116.078 114.554 0.260 0.000 2.795 51 T HA 0.394 4.744 4.350 0.000 0.000 0.282 51 T C 0.010 174.867 174.700 0.262 0.000 0.980 51 T CA -0.358 61.877 62.100 0.224 0.000 1.012 51 T CB 1.379 70.372 68.868 0.208 0.000 0.936 51 T HN 0.266 nan 8.240 nan 0.000 0.457 52 T N 3.296 117.995 114.554 0.243 0.000 2.848 52 T HA 0.529 4.879 4.350 0.000 0.000 0.285 52 T C -1.247 173.596 174.700 0.239 0.000 0.995 52 T CA -0.608 61.627 62.100 0.225 0.000 0.970 52 T CB 0.847 69.790 68.868 0.124 0.000 0.976 52 T HN 0.478 nan 8.240 nan 0.000 0.441 53 W N 1.614 122.923 121.300 0.016 0.000 2.864 53 W HA 0.679 5.339 4.660 -0.000 0.000 0.343 53 W C 0.007 176.527 176.519 0.000 0.000 1.109 53 W CA -1.000 56.348 57.345 0.005 0.000 1.192 53 W CB 1.516 30.978 29.460 0.003 0.000 1.426 53 W HN 0.391 nan 8.180 nan 0.000 0.529 54 R N 1.620 122.228 120.500 0.181 0.000 2.711 54 R HA 0.905 5.245 4.340 0.000 0.000 0.284 54 R C -0.765 175.615 176.300 0.133 0.000 0.968 54 R CA -0.432 55.733 56.100 0.107 0.000 0.924 54 R CB 1.696 32.014 30.300 0.030 0.000 1.162 54 R HN 0.639 nan 8.270 nan 0.000 0.465 55 A N 2.407 125.283 122.820 0.094 0.000 2.533 55 A HA 0.520 4.840 4.320 0.000 0.000 0.293 55 A C -1.589 176.021 177.584 0.044 0.000 1.228 55 A CA -0.737 51.349 52.037 0.083 0.000 0.689 55 A CB 1.726 20.781 19.000 0.091 0.000 1.303 55 A HN 0.703 nan 8.150 nan 0.000 0.444 56 E N -0.404 119.817 120.200 0.035 0.000 2.199 56 E HA 0.509 4.859 4.350 0.000 0.000 0.265 56 E C -2.013 174.595 176.600 0.014 0.000 0.882 56 E CA -0.646 55.765 56.400 0.019 0.000 0.759 56 E CB 2.320 32.030 29.700 0.017 0.000 1.148 56 E HN 0.369 nan 8.360 nan 0.000 0.412 57 L N 3.943 125.170 121.223 0.006 0.000 2.377 57 L HA 0.311 4.651 4.340 0.000 0.000 0.270 57 L C -0.988 175.881 176.870 -0.001 0.000 0.991 57 L CA -0.069 54.772 54.840 0.002 0.000 0.851 57 L CB 0.800 42.858 42.059 -0.002 0.000 1.218 57 L HN 0.474 nan 8.230 nan 0.000 0.420 58 D N 4.320 124.720 120.400 0.000 0.000 2.772 58 D HA -0.184 4.456 4.640 0.000 0.000 0.233 58 D C 1.131 177.430 176.300 -0.001 0.000 1.143 58 D CA 1.613 55.612 54.000 -0.001 0.000 0.700 58 D CB -1.138 39.660 40.800 -0.003 0.000 1.076 58 D HN 1.178 nan 8.370 nan 0.000 0.430 59 G N -1.083 107.718 108.800 0.000 0.000 2.217 59 G HA2 -0.348 3.612 3.960 0.000 0.000 0.246 59 G HA3 -0.348 3.612 3.960 0.000 0.000 0.246 59 G C 0.320 175.220 174.900 -0.001 0.000 0.990 59 G CA 0.595 45.695 45.100 0.000 0.000 0.627 59 G HN 0.475 nan 8.290 nan 0.000 0.522 60 K N 1.707 122.105 120.400 -0.003 0.000 2.164 60 K HA 0.492 4.812 4.320 0.000 0.000 0.258 60 K C -2.523 174.074 176.600 -0.004 0.000 0.951 60 K CA -1.942 54.342 56.287 -0.006 0.000 0.844 60 K CB 2.512 35.006 32.500 -0.010 0.000 1.099 60 K HN 0.057 nan 8.250 nan 0.000 0.435 61 P HA 0.085 nan 4.420 nan 0.000 0.276 61 P C -0.713 176.581 177.300 -0.009 0.000 1.230 61 P CA -0.221 62.877 63.100 -0.004 0.000 0.776 61 P CB 0.955 32.651 31.700 -0.007 0.000 0.888 62 V N 4.749 124.663 119.914 0.000 0.000 2.823 62 V HA 0.413 4.533 4.120 0.000 0.000 0.312 62 V C 0.285 176.385 176.094 0.010 0.000 1.072 62 V CA -0.850 61.446 62.300 -0.006 0.000 0.937 62 V CB 2.423 34.245 31.823 -0.002 0.000 1.013 62 V HN 0.425 nan 8.190 nan 0.000 0.430 63 I N 3.267 123.834 120.570 -0.005 0.000 2.562 63 I HA 0.577 4.747 4.170 0.000 0.000 0.301 63 I C -0.527 175.613 176.117 0.037 0.000 1.003 63 I CA -0.620 60.693 61.300 0.021 0.000 1.127 63 I CB 2.053 40.048 38.000 -0.008 0.000 1.304 63 I HN 0.272 nan 8.210 nan 0.000 0.446 64 V N 4.731 124.698 119.914 0.088 0.000 2.482 64 V HA 0.388 4.508 4.120 0.000 0.000 0.295 64 V C -0.581 175.591 176.094 0.129 0.000 1.026 64 V CA -0.497 61.857 62.300 0.089 0.000 0.856 64 V CB 2.060 33.929 31.823 0.076 0.000 1.001 64 V HN 0.899 nan 8.190 nan 0.000 0.424 65 C N 4.935 124.306 119.300 0.117 0.000 2.535 65 C HA 0.770 5.230 4.460 0.000 0.000 0.319 65 C C 0.554 175.638 174.990 0.156 0.000 1.171 65 C CA -0.287 58.820 59.018 0.148 0.000 1.394 65 C CB 1.377 29.195 27.740 0.131 0.000 1.990 65 C HN 1.031 nan 8.230 nan 0.000 0.466 66 S N 3.076 118.888 115.700 0.187 0.000 2.584 66 S HA 0.408 4.878 4.470 0.000 0.000 0.273 66 S C 0.888 175.656 174.600 0.279 0.000 1.311 66 S CA 0.350 58.658 58.200 0.180 0.000 1.034 66 S CB 1.403 64.686 63.200 0.138 0.000 0.939 66 S HN 1.055 nan 8.310 nan 0.000 0.513 67 T N -1.311 113.371 114.554 0.214 0.000 3.015 67 T HA 0.525 4.875 4.350 0.000 0.000 0.250 67 T C 1.177 176.009 174.700 0.220 0.000 1.057 67 T CA 0.463 62.722 62.100 0.267 0.000 1.066 67 T CB -0.890 68.067 68.868 0.147 0.000 0.959 67 T HN 1.976 nan 8.240 nan 0.000 0.488 68 G N 1.359 110.201 108.800 0.069 0.000 2.760 68 G HA2 -0.082 3.878 3.960 0.000 0.000 0.246 68 G HA3 -0.082 3.878 3.960 0.000 0.000 0.246 68 G C -0.704 174.196 174.900 -0.000 0.000 1.359 68 G CA -0.489 44.586 45.100 -0.041 0.000 0.861 68 G HN 0.642 nan 8.290 nan 0.000 0.541 69 I N 1.952 122.508 120.570 -0.023 0.000 2.396 69 I HA 0.564 4.734 4.170 0.000 0.000 0.292 69 I C 1.065 177.193 176.117 0.018 0.000 0.999 69 I CA 0.731 62.029 61.300 -0.002 0.000 1.310 69 I CB 0.941 38.929 38.000 -0.020 0.000 1.404 69 I HN 2.105 nan 8.210 nan 0.000 0.496 70 G N 3.755 112.575 108.800 0.033 0.000 2.690 70 G HA2 -0.101 3.859 3.960 0.000 0.000 0.686 70 G HA3 -0.101 3.859 3.960 0.000 0.000 0.686 70 G C 0.543 175.474 174.900 0.053 0.000 1.277 70 G CA -0.430 44.697 45.100 0.044 0.000 0.799 70 G HN 0.962 nan 8.290 nan 0.000 0.613 71 G N 0.360 109.196 108.800 0.060 0.000 2.421 71 G HA2 0.078 4.038 3.960 0.000 0.000 0.216 71 G HA3 0.078 4.038 3.960 0.000 0.000 0.216 71 G C 0.131 175.078 174.900 0.078 0.000 1.171 71 G CA 2.029 47.170 45.100 0.069 0.000 0.775 71 G HN 0.688 nan 8.290 nan 0.000 0.543 72 P HA -0.106 nan 4.420 nan 0.000 0.215 72 P C 2.320 179.664 177.300 0.073 0.000 1.157 72 P CA 1.875 65.016 63.100 0.068 0.000 0.868 72 P CB -0.086 31.647 31.700 0.054 0.000 0.788 73 S N -1.721 114.031 115.700 0.088 0.000 2.368 73 S HA -0.139 4.331 4.470 0.000 0.000 0.225 73 S C 1.904 176.617 174.600 0.188 0.000 1.030 73 S CA 2.041 60.333 58.200 0.153 0.000 0.999 73 S CB -1.338 61.920 63.200 0.096 0.000 0.844 73 S HN 0.125 nan 8.310 nan 0.000 0.459 74 T N 1.769 116.388 114.554 0.108 0.000 2.746 74 T HA -0.103 4.247 4.350 0.000 0.000 0.267 74 T C 2.230 176.922 174.700 -0.014 0.000 1.039 74 T CA 1.667 63.804 62.100 0.061 0.000 1.142 74 T CB -0.628 68.251 68.868 0.019 0.000 0.866 74 T HN 0.732 nan 8.240 nan 0.000 0.444 75 S N 1.571 117.267 115.700 -0.006 0.000 2.382 75 S HA -0.071 4.399 4.470 0.000 0.000 0.228 75 S C 2.079 176.649 174.600 -0.050 0.000 1.027 75 S CA 0.888 59.067 58.200 -0.034 0.000 0.991 75 S CB -0.831 62.451 63.200 0.138 0.000 0.823 75 S HN 0.506 nan 8.310 nan 0.000 0.469 76 I N 2.367 122.905 120.570 -0.054 0.000 2.142 76 I HA -0.160 4.010 4.170 0.000 0.000 0.240 76 I C 3.147 179.115 176.117 -0.247 0.000 1.078 76 I CA 1.246 62.441 61.300 -0.175 0.000 1.343 76 I CB -0.780 37.055 38.000 -0.276 0.000 1.046 76 I HN 0.445 nan 8.210 nan 0.000 0.405 77 A N 0.485 123.156 122.820 -0.249 0.000 1.877 77 A HA -0.159 4.161 4.320 0.000 0.000 0.216 77 A C 2.427 179.946 177.584 -0.109 0.000 1.186 77 A CA 1.930 53.802 52.037 -0.275 0.000 0.620 77 A CB -1.034 17.913 19.000 -0.089 0.000 0.822 77 A HN 0.239 nan 8.150 nan 0.000 0.443 78 V N 1.137 120.977 119.914 -0.124 0.000 2.295 78 V HA -0.320 3.800 4.120 0.000 0.000 0.246 78 V C 2.628 178.651 176.094 -0.118 0.000 1.049 78 V CA 2.487 64.658 62.300 -0.215 0.000 1.024 78 V CB -1.123 30.401 31.823 -0.498 0.000 0.648 78 V HN 0.931 nan 8.190 nan 0.000 0.447 79 E N 0.597 120.726 120.200 -0.117 0.000 2.110 79 E HA -0.264 4.086 4.350 0.000 0.000 0.193 79 E C 1.947 178.554 176.600 0.011 0.000 0.988 79 E CA 1.807 58.183 56.400 -0.039 0.000 0.804 79 E CB -0.427 29.276 29.700 0.004 0.000 0.745 79 E HN 0.694 nan 8.360 nan 0.000 0.458 80 E N 0.762 120.953 120.200 -0.015 0.000 2.106 80 E HA -0.110 4.240 4.350 0.000 0.000 0.192 80 E C 2.303 178.923 176.600 0.033 0.000 0.984 80 E CA 0.980 57.381 56.400 0.001 0.000 0.806 80 E CB -0.093 29.579 29.700 -0.045 0.000 0.750 80 E HN 0.363 nan 8.360 nan 0.000 0.458 81 L N 0.627 121.893 121.223 0.071 0.000 2.093 81 L HA -0.149 4.191 4.340 0.000 0.000 0.208 81 L C 2.590 179.546 176.870 0.143 0.000 1.085 81 L CA 0.880 55.792 54.840 0.120 0.000 0.755 81 L CB -0.419 41.786 42.059 0.243 0.000 0.904 81 L HN 0.127 nan 8.230 nan 0.000 0.435 82 A N -0.433 122.522 122.820 0.224 0.000 1.933 82 A HA -0.248 4.072 4.320 0.000 0.000 0.218 82 A C 2.188 179.826 177.584 0.090 0.000 1.175 82 A CA 1.463 53.617 52.037 0.195 0.000 0.628 82 A CB -0.433 18.671 19.000 0.173 0.000 0.814 82 A HN 0.467 nan 8.150 nan 0.000 0.444 83 Q N -0.593 119.248 119.800 0.068 0.000 2.226 83 Q HA -0.001 4.339 4.340 0.000 0.000 0.204 83 Q C 1.509 177.528 176.000 0.033 0.000 0.975 83 Q CA 1.014 56.844 55.803 0.045 0.000 0.866 83 Q CB -0.239 28.523 28.738 0.041 0.000 0.915 83 Q HN 0.668 nan 8.270 nan 0.000 0.440 84 L N -1.205 120.036 121.223 0.030 0.000 2.591 84 L HA 0.153 4.493 4.340 0.000 0.000 0.228 84 L C 1.093 177.963 176.870 0.001 0.000 1.133 84 L CA 0.455 55.303 54.840 0.013 0.000 0.880 84 L CB 0.178 42.242 42.059 0.008 0.000 1.033 84 L HN 0.419 nan 8.230 nan 0.000 0.450 85 G N -0.225 108.578 108.800 0.005 0.000 2.184 85 G HA2 -0.195 3.765 3.960 0.000 0.000 0.206 85 G HA3 -0.195 3.765 3.960 0.000 0.000 0.206 85 G C 0.215 175.088 174.900 -0.045 0.000 0.995 85 G CA -0.673 44.421 45.100 -0.011 0.000 0.651 85 G HN 0.074 nan 8.290 nan 0.000 0.511 86 I N 1.109 121.634 120.570 -0.075 0.000 2.533 86 I HA 0.301 4.471 4.170 0.000 0.000 0.284 86 I C 1.465 177.465 176.117 -0.194 0.000 1.109 86 I CA 0.411 61.569 61.300 -0.236 0.000 1.412 86 I CB 0.910 38.642 38.000 -0.448 0.000 1.396 86 I HN 0.227 nan 8.210 nan 0.000 0.543 87 R N 2.683 123.058 120.500 -0.208 0.000 2.487 87 R HA 0.187 4.527 4.340 0.000 0.000 0.272 87 R C -0.301 175.971 176.300 -0.048 0.000 0.928 87 R CA 0.121 56.195 56.100 -0.044 0.000 1.077 87 R CB 0.738 31.033 30.300 -0.009 0.000 1.265 87 R HN 0.551 nan 8.270 nan 0.000 0.537 88 T N 0.972 115.371 114.554 -0.258 0.000 2.881 88 T HA 0.462 4.812 4.350 0.000 0.000 0.291 88 T C -1.191 173.314 174.700 -0.325 0.000 0.990 88 T CA -0.373 61.643 62.100 -0.140 0.000 0.976 88 T CB 1.082 69.898 68.868 -0.087 0.000 0.970 88 T HN -0.113 nan 8.240 nan 0.000 0.438 89 F N 2.811 122.757 119.950 -0.007 0.000 2.467 89 F HA 0.568 5.095 4.527 0.000 0.000 0.336 89 F C -0.123 175.674 175.800 -0.006 0.000 1.123 89 F CA -1.135 56.860 58.000 -0.008 0.000 0.964 89 F CB 1.310 40.300 39.000 -0.016 0.000 1.136 89 F HN 0.238 nan 8.300 nan 0.000 0.447 90 L N 4.273 125.580 121.223 0.139 0.000 2.318 90 L HA 0.514 4.854 4.340 0.000 0.000 0.277 90 L C -0.143 176.777 176.870 0.084 0.000 1.008 90 L CA -0.890 54.001 54.840 0.084 0.000 0.846 90 L CB 1.389 43.470 42.059 0.036 0.000 1.220 90 L HN 0.481 nan 8.230 nan 0.000 0.423 91 R N 4.297 124.843 120.500 0.076 0.000 2.340 91 R HA 0.539 4.879 4.340 0.000 0.000 0.300 91 R C -1.002 175.322 176.300 0.040 0.000 1.069 91 R CA -0.006 56.130 56.100 0.060 0.000 0.984 91 R CB 0.660 30.988 30.300 0.047 0.000 1.003 91 R HN 0.541 nan 8.270 nan 0.000 0.459 92 I N 3.255 123.846 120.570 0.036 0.000 2.722 92 I HA 0.781 4.951 4.170 0.000 0.000 0.295 92 I C -0.726 175.404 176.117 0.022 0.000 1.161 92 I CA -0.031 61.284 61.300 0.025 0.000 1.032 92 I CB 1.806 39.817 38.000 0.019 0.000 1.244 92 I HN 0.810 nan 8.210 nan 0.000 0.421 93 G N 4.293 113.105 108.800 0.020 0.000 2.427 93 G HA2 0.503 4.463 3.960 0.000 0.000 0.306 93 G HA3 0.503 4.463 3.960 0.000 0.000 0.306 93 G C -1.254 173.657 174.900 0.019 0.000 1.280 93 G CA 0.059 45.169 45.100 0.017 0.000 0.837 93 G HN 0.745 nan 8.290 nan 0.000 0.482 94 T N -2.579 111.987 114.554 0.020 0.000 2.908 94 T HA 0.816 5.166 4.350 0.000 0.000 0.290 94 T C -0.325 174.394 174.700 0.032 0.000 1.034 94 T CA -0.179 61.935 62.100 0.024 0.000 1.010 94 T CB 2.187 71.066 68.868 0.018 0.000 1.068 94 T HN 1.300 nan 8.240 nan 0.000 0.481 95 T N -0.491 114.083 114.554 0.032 0.000 2.762 95 T HA 0.706 5.056 4.350 0.000 0.000 0.301 95 T C -0.269 174.450 174.700 0.031 0.000 1.299 95 T CA -0.167 61.956 62.100 0.038 0.000 1.005 95 T CB 1.246 70.132 68.868 0.031 0.000 1.377 95 T HN 1.160 nan 8.240 nan 0.000 0.504 96 G N 0.233 109.053 108.800 0.033 0.000 2.491 96 G HA2 0.751 4.711 3.960 0.000 0.000 0.327 96 G HA3 0.751 4.711 3.960 0.000 0.000 0.327 96 G C -0.706 174.196 174.900 0.004 0.000 1.189 96 G CA -0.196 44.916 45.100 0.022 0.000 0.956 96 G HN 0.982 nan 8.290 nan 0.000 0.491 97 A N -0.305 122.504 122.820 -0.017 0.000 2.354 97 A HA 0.687 5.007 4.320 0.000 0.000 0.321 97 A C 0.435 177.996 177.584 -0.039 0.000 1.125 97 A CA -0.714 51.288 52.037 -0.057 0.000 0.799 97 A CB 1.156 20.086 19.000 -0.116 0.000 1.293 97 A HN 1.206 nan 8.150 nan 0.000 0.452 98 I N -2.544 117.989 120.570 -0.061 0.000 4.050 98 I HA 0.305 4.475 4.170 0.000 0.000 0.327 98 I C -0.503 175.596 176.117 -0.030 0.000 1.473 98 I CA -0.198 61.089 61.300 -0.020 0.000 1.124 98 I CB 0.327 38.318 38.000 -0.014 0.000 1.129 98 I HN 0.284 nan 8.210 nan 0.000 0.428 99 Q N 1.817 121.564 119.800 -0.088 0.000 2.316 99 Q HA 0.401 4.741 4.340 0.000 0.000 0.264 99 Q C -2.042 173.900 176.000 -0.097 0.000 0.987 99 Q CA -1.812 53.950 55.803 -0.069 0.000 0.852 99 Q CB 2.280 30.930 28.738 -0.148 0.000 1.287 99 Q HN -0.029 nan 8.270 nan 0.000 0.448 100 P HA -0.193 nan 4.420 nan 0.000 0.218 100 P C 0.972 178.287 177.300 0.025 0.000 1.148 100 P CA 1.484 64.602 63.100 0.030 0.000 0.822 100 P CB 0.134 31.875 31.700 0.068 0.000 0.784 101 H N -1.571 117.474 119.070 -0.041 0.000 2.547 101 H HA 0.105 4.661 4.556 0.000 0.000 0.272 101 H C 0.584 175.876 175.328 -0.059 0.000 0.989 101 H CA 0.185 56.216 56.048 -0.029 0.000 1.214 101 H CB -0.848 28.908 29.762 -0.010 0.000 1.389 101 H HN 0.148 nan 8.280 nan 0.000 0.577 102 I N 3.463 123.656 120.570 -0.629 0.000 2.337 102 I HA 0.049 4.219 4.170 0.000 0.000 0.291 102 I C -0.221 175.781 176.117 -0.192 0.000 1.046 102 I CA -0.333 60.642 61.300 -0.542 0.000 1.324 102 I CB 0.601 38.166 38.000 -0.724 0.000 1.409 102 I HN 0.104 nan 8.210 nan 0.000 0.494 103 N N 5.289 123.958 118.700 -0.052 0.000 2.477 103 N HA 0.357 5.098 4.740 0.000 0.000 0.284 103 N C -0.462 175.054 175.510 0.011 0.000 1.182 103 N CA -0.640 52.406 53.050 -0.007 0.000 0.949 103 N CB 1.824 40.326 38.487 0.025 0.000 1.204 103 N HN 0.142 nan 8.380 nan 0.000 0.526 104 V N 0.614 120.536 119.914 0.013 0.000 2.673 104 V HA 0.256 4.376 4.120 0.000 0.000 0.303 104 V C 1.522 177.638 176.094 0.038 0.000 1.046 104 V CA 1.437 63.751 62.300 0.023 0.000 1.126 104 V CB 0.177 32.013 31.823 0.021 0.000 0.934 104 V HN 1.064 nan 8.190 nan 0.000 0.487 105 G N 3.678 112.507 108.800 0.049 0.000 2.254 105 G HA2 -0.181 3.779 3.960 0.000 0.000 0.225 105 G HA3 -0.181 3.779 3.960 0.000 0.000 0.225 105 G C -0.020 174.916 174.900 0.060 0.000 1.003 105 G CA 0.039 45.179 45.100 0.067 0.000 0.622 105 G HN 0.671 nan 8.290 nan 0.000 0.507 106 D N 0.327 120.765 120.400 0.062 0.000 2.360 106 D HA 0.496 5.136 4.640 0.000 0.000 0.242 106 D C 0.854 177.200 176.300 0.077 0.000 1.184 106 D CA 0.783 54.831 54.000 0.080 0.000 0.930 106 D CB 1.651 42.561 40.800 0.183 0.000 1.161 106 D HN 1.029 nan 8.370 nan 0.000 0.447 107 V N -1.411 118.542 119.914 0.066 0.000 2.680 107 V HA 0.642 4.762 4.120 0.000 0.000 0.309 107 V C -0.649 175.491 176.094 0.075 0.000 1.052 107 V CA -0.911 61.419 62.300 0.051 0.000 0.908 107 V CB 1.453 33.285 31.823 0.015 0.000 1.001 107 V HN 0.321 nan 8.190 nan 0.000 0.431 108 L N 4.193 125.455 121.223 0.064 0.000 2.341 108 L HA 0.755 5.095 4.340 0.000 0.000 0.278 108 L C -0.782 176.111 176.870 0.037 0.000 1.005 108 L CA -0.881 54.000 54.840 0.069 0.000 0.818 108 L CB 2.094 44.181 42.059 0.047 0.000 1.259 108 L HN 0.511 nan 8.230 nan 0.000 0.418 109 V N 1.418 121.353 119.914 0.034 0.000 2.378 109 V HA 0.297 4.417 4.120 0.000 0.000 0.288 109 V C 0.098 176.203 176.094 0.019 0.000 1.016 109 V CA -0.431 61.879 62.300 0.017 0.000 0.840 109 V CB 1.844 33.669 31.823 0.002 0.000 0.994 109 V HN 0.755 nan 8.190 nan 0.000 0.431 110 T N 3.350 117.912 114.554 0.012 0.000 2.749 110 T HA 0.188 4.538 4.350 0.000 0.000 0.295 110 T C 1.342 176.049 174.700 0.012 0.000 0.936 110 T CA 0.271 62.375 62.100 0.007 0.000 1.060 110 T CB 1.131 69.998 68.868 -0.001 0.000 0.904 110 T HN 0.960 nan 8.240 nan 0.000 0.500 111 T N 0.620 115.183 114.554 0.015 0.000 2.978 111 T HA 0.486 4.836 4.350 0.000 0.000 0.262 111 T C 0.695 175.406 174.700 0.017 0.000 1.063 111 T CA 0.251 62.366 62.100 0.026 0.000 1.140 111 T CB 0.191 69.079 68.868 0.034 0.000 0.886 111 T HN 0.749 nan 8.240 nan 0.000 0.470 112 A N -0.049 122.771 122.820 -0.000 0.000 2.597 112 A HA 0.672 4.992 4.320 0.000 0.000 0.292 112 A C -1.021 176.543 177.584 -0.033 0.000 1.057 112 A CA -0.838 51.193 52.037 -0.010 0.000 0.674 112 A CB 1.244 20.234 19.000 -0.017 0.000 1.278 112 A HN 0.205 nan 8.150 nan 0.000 0.416 113 S N -0.352 115.326 115.700 -0.037 0.000 2.536 113 S HA 0.626 5.096 4.470 0.000 0.000 0.298 113 S C -0.399 174.144 174.600 -0.095 0.000 1.083 113 S CA -0.566 57.591 58.200 -0.071 0.000 0.995 113 S CB 1.735 64.907 63.200 -0.048 0.000 1.058 113 S HN 0.903 nan 8.310 nan 0.000 0.488 114 V N 2.977 122.780 119.914 -0.186 0.000 2.508 114 V HA 0.222 4.342 4.120 0.000 0.000 0.281 114 V C 0.538 176.550 176.094 -0.136 0.000 1.041 114 V CA -0.130 62.023 62.300 -0.245 0.000 1.016 114 V CB 0.194 31.658 31.823 -0.599 0.000 0.984 114 V HN 0.701 nan 8.190 nan 0.000 0.478 115 R N 5.292 125.765 120.500 -0.045 0.000 2.891 115 R HA 0.319 4.659 4.340 0.000 0.000 0.248 115 R C -0.093 176.253 176.300 0.076 0.000 1.439 115 R CA -0.129 55.986 56.100 0.027 0.000 1.288 115 R CB 0.017 30.354 30.300 0.062 0.000 1.212 115 R HN 0.653 nan 8.270 nan 0.000 0.605 116 L N 2.485 123.762 121.223 0.089 0.000 2.928 116 L HA 0.140 4.480 4.340 0.000 0.000 0.236 116 L C 0.263 177.243 176.870 0.184 0.000 1.290 116 L CA -0.226 54.739 54.840 0.209 0.000 1.099 116 L CB -0.756 41.466 42.059 0.272 0.000 1.437 116 L HN 0.535 nan 8.230 nan 0.000 0.493 117 D N -1.556 118.926 120.400 0.137 0.000 2.727 117 D HA 0.357 4.997 4.640 0.000 0.000 0.264 117 D C 0.610 176.980 176.300 0.118 0.000 1.101 117 D CA -0.207 53.865 54.000 0.121 0.000 1.122 117 D CB 1.737 42.598 40.800 0.100 0.000 1.390 117 D HN -0.078 nan 8.370 nan 0.000 0.606 118 G N -1.084 107.787 108.800 0.119 0.000 2.780 118 G HA2 0.267 4.227 3.960 0.000 0.000 0.198 118 G HA3 0.267 4.227 3.960 0.000 0.000 0.198 118 G C 1.302 176.305 174.900 0.173 0.000 1.067 118 G CA 0.677 45.846 45.100 0.115 0.000 0.765 118 G HN 0.624 nan 8.290 nan 0.000 0.581 119 A N 1.797 124.751 122.820 0.224 0.000 1.940 119 A HA -0.052 4.268 4.320 0.000 0.000 0.219 119 A C 2.660 180.472 177.584 0.381 0.000 1.176 119 A CA 2.643 54.881 52.037 0.334 0.000 0.631 119 A CB -0.728 18.415 19.000 0.240 0.000 0.814 119 A HN 0.849 nan 8.150 nan 0.000 0.446 120 S N 0.016 115.875 115.700 0.266 0.000 2.419 120 S HA -0.064 4.406 4.470 0.000 0.000 0.233 120 S C 1.697 176.428 174.600 0.219 0.000 1.016 120 S CA 1.319 59.685 58.200 0.277 0.000 0.974 120 S CB -0.715 62.580 63.200 0.158 0.000 0.786 120 S HN 0.475 nan 8.310 nan 0.000 0.492 121 L N 0.605 121.879 121.223 0.086 0.000 2.456 121 L HA 0.001 4.341 4.340 0.000 0.000 0.224 121 L C 2.499 179.245 176.870 -0.208 0.000 1.148 121 L CA 0.903 55.705 54.840 -0.064 0.000 0.825 121 L CB -0.676 41.300 42.059 -0.139 0.000 0.937 121 L HN 0.441 nan 8.230 nan 0.000 0.450 122 H N -1.328 117.661 119.070 -0.135 0.000 2.535 122 H HA 0.032 4.588 4.556 0.000 0.000 0.273 122 H C 1.593 176.569 175.328 -0.587 0.000 0.983 122 H CA 1.095 56.904 56.048 -0.398 0.000 1.238 122 H CB 0.347 29.761 29.762 -0.580 0.000 1.412 122 H HN 0.357 nan 8.280 nan 0.000 0.562 123 F N -0.208 119.755 119.950 0.020 0.000 2.678 123 F HA 0.456 4.983 4.527 0.000 0.000 0.291 123 F C 1.004 176.717 175.800 -0.144 0.000 1.123 123 F CA 0.228 58.193 58.000 -0.059 0.000 1.395 123 F CB 0.936 39.891 39.000 -0.076 0.000 1.121 123 F HN -0.016 nan 8.300 nan 0.000 0.592 124 A N -0.574 122.252 122.820 0.010 0.000 2.594 124 A HA 0.599 4.919 4.320 0.000 0.000 0.296 124 A C -2.887 174.701 177.584 0.006 0.000 1.056 124 A CA -1.405 50.584 52.037 -0.080 0.000 0.693 124 A CB 0.261 19.063 19.000 -0.331 0.000 1.278 124 A HN -0.194 nan 8.150 nan 0.000 0.408 125 P HA 0.165 nan 4.420 nan 0.000 0.269 125 P C 1.076 178.438 177.300 0.103 0.000 1.217 125 P CA -0.389 62.742 63.100 0.052 0.000 0.783 125 P CB 0.520 32.256 31.700 0.061 0.000 0.898 126 L N 2.215 123.483 121.223 0.076 0.000 2.187 126 L HA -0.201 4.139 4.340 0.000 0.000 0.213 126 L C 1.655 178.589 176.870 0.106 0.000 1.100 126 L CA 1.986 56.879 54.840 0.089 0.000 0.765 126 L CB -1.084 41.013 42.059 0.064 0.000 0.904 126 L HN 0.300 nan 8.230 nan 0.000 0.437 127 E N -1.063 119.199 120.200 0.103 0.000 2.204 127 E HA -0.161 4.189 4.350 0.000 0.000 0.195 127 E C 0.472 177.135 176.600 0.106 0.000 0.990 127 E CA 0.550 57.003 56.400 0.088 0.000 0.821 127 E CB -0.310 29.437 29.700 0.077 0.000 0.750 127 E HN 0.408 nan 8.360 nan 0.000 0.477 128 F N 2.406 122.370 119.950 0.023 0.000 2.456 128 F HA 0.186 4.713 4.527 0.000 0.000 0.358 128 F C -2.017 173.796 175.800 0.022 0.000 1.095 128 F CA -2.889 55.126 58.000 0.024 0.000 1.216 128 F CB 0.617 39.636 39.000 0.031 0.000 1.125 128 F HN -0.133 nan 8.300 nan 0.000 0.549 129 P HA 0.162 nan 4.420 nan 0.000 0.281 129 P C -1.293 176.020 177.300 0.022 0.000 1.252 129 P CA -0.403 62.594 63.100 -0.171 0.000 0.778 129 P CB 1.298 32.835 31.700 -0.272 0.000 0.895 130 A N 4.181 127.052 122.820 0.084 0.000 3.037 130 A HA 0.266 4.586 4.320 0.000 0.000 0.272 130 A C 0.289 177.904 177.584 0.052 0.000 1.723 130 A CA -0.353 51.750 52.037 0.110 0.000 1.413 130 A CB -0.896 18.145 19.000 0.069 0.000 1.112 130 A HN 0.477 nan 8.150 nan 0.000 0.606 131 V N 1.693 121.638 119.914 0.052 0.000 2.617 131 V HA 0.719 4.839 4.120 0.000 0.000 0.298 131 V C 0.616 176.744 176.094 0.057 0.000 1.048 131 V CA -0.150 62.166 62.300 0.027 0.000 0.964 131 V CB 1.482 33.294 31.823 -0.018 0.000 1.004 131 V HN 0.899 nan 8.190 nan 0.000 0.466 132 A N 4.037 126.887 122.820 0.050 0.000 2.286 132 A HA 0.467 4.787 4.320 0.000 0.000 0.286 132 A C -0.091 177.542 177.584 0.083 0.000 1.097 132 A CA -0.360 51.712 52.037 0.058 0.000 0.821 132 A CB 0.373 19.398 19.000 0.042 0.000 1.076 132 A HN 1.018 nan 8.150 nan 0.000 0.490 133 D N 0.101 120.552 120.400 0.086 0.000 2.424 133 D HA 0.118 4.758 4.640 0.000 0.000 0.244 133 D C 0.667 177.042 176.300 0.124 0.000 1.134 133 D CA -0.088 53.978 54.000 0.110 0.000 0.881 133 D CB 0.172 41.028 40.800 0.093 0.000 1.191 133 D HN 0.373 nan 8.370 nan 0.000 0.445 134 F N 3.074 123.036 119.950 0.020 0.000 2.126 134 F HA -0.116 4.412 4.527 0.000 0.000 0.299 134 F C 1.741 177.549 175.800 0.014 0.000 1.096 134 F CA 1.594 59.602 58.000 0.014 0.000 1.255 134 F CB -0.005 39.001 39.000 0.010 0.000 0.997 134 F HN 0.565 nan 8.300 nan 0.000 0.479 135 E N -0.747 119.420 120.200 -0.055 0.000 2.072 135 E HA -0.208 4.142 4.350 0.000 0.000 0.191 135 E C 2.408 178.915 176.600 -0.155 0.000 0.985 135 E CA 1.442 57.748 56.400 -0.157 0.000 0.801 135 E CB -0.530 29.167 29.700 -0.004 0.000 0.750 135 E HN 0.425 nan 8.360 nan 0.000 0.452 136 C N 0.557 119.814 119.300 -0.071 0.000 2.432 136 C HA -0.112 4.348 4.460 0.000 0.000 0.277 136 C C 2.901 177.839 174.990 -0.086 0.000 1.249 136 C CA 1.190 60.178 59.018 -0.051 0.000 1.725 136 C CB -0.950 26.792 27.740 0.003 0.000 2.028 136 C HN 0.508 nan 8.230 nan 0.000 0.477 137 T N 0.537 115.028 114.554 -0.104 0.000 2.720 137 T HA -0.174 4.176 4.350 0.000 0.000 0.268 137 T C 1.787 176.376 174.700 -0.185 0.000 1.037 137 T CA 2.202 64.236 62.100 -0.110 0.000 1.144 137 T CB -0.561 68.265 68.868 -0.070 0.000 0.864 137 T HN 0.598 nan 8.240 nan 0.000 0.444 138 T N 2.046 116.387 114.554 -0.354 0.000 2.652 138 T HA -0.076 4.274 4.350 0.000 0.000 0.267 138 T C 2.413 176.995 174.700 -0.197 0.000 1.039 138 T CA 1.298 63.181 62.100 -0.363 0.000 1.153 138 T CB -0.671 67.846 68.868 -0.585 0.000 0.863 138 T HN 0.444 nan 8.240 nan 0.000 0.428 139 A N 1.137 123.858 122.820 -0.164 0.000 1.917 139 A HA -0.064 4.256 4.320 0.000 0.000 0.219 139 A C 2.333 179.873 177.584 -0.073 0.000 1.182 139 A CA 1.436 53.414 52.037 -0.098 0.000 0.633 139 A CB -0.939 18.016 19.000 -0.075 0.000 0.819 139 A HN 0.487 nan 8.150 nan 0.000 0.448 140 L N -0.784 120.398 121.223 -0.069 0.000 2.056 140 L HA -0.155 4.185 4.340 0.000 0.000 0.207 140 L C 2.560 179.401 176.870 -0.048 0.000 1.078 140 L CA 1.105 55.917 54.840 -0.046 0.000 0.749 140 L CB -0.551 41.487 42.059 -0.034 0.000 0.901 140 L HN 0.256 nan 8.230 nan 0.000 0.433 141 V N -0.114 119.763 119.914 -0.063 0.000 2.295 141 V HA -0.270 3.850 4.120 0.000 0.000 0.246 141 V C 2.369 178.431 176.094 -0.055 0.000 1.049 141 V CA 1.859 64.125 62.300 -0.057 0.000 1.024 141 V CB -0.500 31.286 31.823 -0.063 0.000 0.648 141 V HN 0.470 nan 8.190 nan 0.000 0.447 142 E N 0.287 120.450 120.200 -0.062 0.000 2.150 142 E HA -0.165 4.185 4.350 0.000 0.000 0.193 142 E C 2.301 178.876 176.600 -0.042 0.000 0.985 142 E CA 1.214 57.583 56.400 -0.051 0.000 0.814 142 E CB -0.298 29.369 29.700 -0.054 0.000 0.752 142 E HN 0.610 nan 8.360 nan 0.000 0.466 143 A N 1.681 124.476 122.820 -0.041 0.000 1.898 143 A HA -0.062 4.258 4.320 0.000 0.000 0.216 143 A C 2.425 179.990 177.584 -0.032 0.000 1.181 143 A CA 1.534 53.552 52.037 -0.032 0.000 0.620 143 A CB -0.560 18.424 19.000 -0.027 0.000 0.819 143 A HN 0.280 nan 8.150 nan 0.000 0.442 144 A N -0.076 122.723 122.820 -0.036 0.000 1.902 144 A HA -0.191 4.130 4.320 0.000 0.000 0.217 144 A C 2.145 179.697 177.584 -0.053 0.000 1.181 144 A CA 2.048 54.059 52.037 -0.042 0.000 0.623 144 A CB -0.465 18.509 19.000 -0.043 0.000 0.818 144 A HN 0.556 nan 8.150 nan 0.000 0.443 145 K N 0.435 120.805 120.400 -0.050 0.000 2.148 145 K HA -0.135 4.185 4.320 0.000 0.000 0.204 145 K C 2.146 178.719 176.600 -0.045 0.000 1.050 145 K CA 1.630 57.887 56.287 -0.050 0.000 0.942 145 K CB -0.206 32.267 32.500 -0.044 0.000 0.724 145 K HN 0.593 nan 8.250 nan 0.000 0.446 146 S N 1.027 116.704 115.700 -0.039 0.000 2.442 146 S HA -0.143 4.327 4.470 0.000 0.000 0.236 146 S C 1.695 176.273 174.600 -0.036 0.000 1.007 146 S CA 1.131 59.311 58.200 -0.032 0.000 0.965 146 S CB -0.691 62.494 63.200 -0.026 0.000 0.773 146 S HN 0.558 nan 8.310 nan 0.000 0.504 147 I N -2.953 117.589 120.570 -0.047 0.000 3.914 147 I HA 0.602 4.772 4.170 0.000 0.000 0.333 147 I C 1.055 177.119 176.117 -0.089 0.000 1.449 147 I CA -0.152 61.111 61.300 -0.062 0.000 1.135 147 I CB -0.391 37.569 38.000 -0.067 0.000 1.073 147 I HN 0.234 nan 8.210 nan 0.000 0.401 148 G N 1.961 110.717 108.800 -0.074 0.000 2.305 148 G HA2 -0.212 3.748 3.960 0.000 0.000 0.287 148 G HA3 -0.212 3.748 3.960 0.000 0.000 0.287 148 G C 0.309 175.149 174.900 -0.101 0.000 1.036 148 G CA 0.230 45.283 45.100 -0.077 0.000 0.887 148 G HN 0.960 nan 8.290 nan 0.000 0.505 149 A N -0.235 122.519 122.820 -0.109 0.000 2.327 149 A HA 0.757 5.077 4.320 0.000 0.000 0.283 149 A C 0.783 178.306 177.584 -0.102 0.000 1.127 149 A CA 0.431 52.396 52.037 -0.119 0.000 0.810 149 A CB 0.659 19.590 19.000 -0.115 0.000 1.066 149 A HN 0.742 nan 8.150 nan 0.000 0.492 150 T N 3.086 117.581 114.554 -0.098 0.000 2.743 150 T HA 0.356 4.706 4.350 0.000 0.000 0.290 150 T C 0.197 174.776 174.700 -0.202 0.000 0.908 150 T CA 0.526 62.546 62.100 -0.133 0.000 1.092 150 T CB -0.271 68.546 68.868 -0.084 0.000 0.882 150 T HN 0.628 nan 8.240 nan 0.000 0.531 151 T N 4.647 119.050 114.554 -0.253 0.000 2.859 151 T HA 0.362 4.712 4.350 0.000 0.000 0.281 151 T C -0.334 174.120 174.700 -0.410 0.000 1.005 151 T CA -0.743 61.213 62.100 -0.240 0.000 1.025 151 T CB 0.747 69.544 68.868 -0.118 0.000 0.977 151 T HN 0.501 nan 8.240 nan 0.000 0.458 152 H N 1.190 120.262 119.070 0.003 0.000 2.547 152 H HA 0.517 5.074 4.556 0.000 0.000 0.342 152 H C -1.000 174.334 175.328 0.010 0.000 1.048 152 H CA -0.493 55.565 56.048 0.016 0.000 1.204 152 H CB 1.726 31.491 29.762 0.004 0.000 1.493 152 H HN 0.273 nan 8.280 nan 0.000 0.511 153 V N 2.855 122.835 119.914 0.111 0.000 2.407 153 V HA 0.693 4.813 4.120 0.000 0.000 0.291 153 V C 0.501 176.636 176.094 0.069 0.000 1.018 153 V CA -0.345 61.995 62.300 0.065 0.000 0.842 153 V CB 1.337 33.181 31.823 0.036 0.000 0.996 153 V HN 1.045 nan 8.190 nan 0.000 0.426 154 G N 3.177 112.007 108.800 0.050 0.000 2.435 154 G HA2 0.488 4.448 3.960 0.000 0.000 0.296 154 G HA3 0.488 4.448 3.960 0.000 0.000 0.296 154 G C -1.327 173.577 174.900 0.007 0.000 1.240 154 G CA -0.459 44.662 45.100 0.035 0.000 0.872 154 G HN 0.436 nan 8.290 nan 0.000 0.480 155 V N 0.692 120.599 119.914 -0.011 0.000 2.649 155 V HA 0.614 4.734 4.120 0.000 0.000 0.292 155 V C 0.370 176.414 176.094 -0.084 0.000 1.055 155 V CA 0.026 62.297 62.300 -0.047 0.000 1.023 155 V CB 1.314 33.103 31.823 -0.057 0.000 0.992 155 V HN 0.750 nan 8.190 nan 0.000 0.480 156 T N 3.037 117.527 114.554 -0.107 0.000 2.887 156 T HA 0.683 5.033 4.350 0.000 0.000 0.288 156 T C -0.242 174.332 174.700 -0.209 0.000 1.021 156 T CA -0.311 61.706 62.100 -0.137 0.000 1.000 156 T CB 1.721 70.544 68.868 -0.076 0.000 1.034 156 T HN 0.918 nan 8.240 nan 0.000 0.467 157 A N 1.801 124.448 122.820 -0.288 0.000 2.249 157 A HA 0.644 4.964 4.320 0.000 0.000 0.314 157 A C 0.224 177.747 177.584 -0.102 0.000 1.290 157 A CA -0.494 51.331 52.037 -0.354 0.000 0.893 157 A CB 0.574 19.178 19.000 -0.660 0.000 1.165 157 A HN 0.615 nan 8.150 nan 0.000 0.530 158 S N 2.059 117.716 115.700 -0.071 0.000 2.423 158 S HA 0.470 4.940 4.470 0.000 0.000 0.317 158 S C 0.084 174.709 174.600 0.041 0.000 1.065 158 S CA -0.272 57.932 58.200 0.006 0.000 1.111 158 S CB 0.138 63.338 63.200 -0.000 0.000 0.968 158 S HN 0.892 nan 8.310 nan 0.000 0.474 159 S N 3.161 118.895 115.700 0.057 0.000 2.525 159 S HA 0.325 4.795 4.470 0.000 0.000 0.290 159 S C 0.582 175.191 174.600 0.014 0.000 1.152 159 S CA -0.637 57.581 58.200 0.031 0.000 1.072 159 S CB 1.070 64.239 63.200 -0.053 0.000 1.027 159 S HN 0.705 nan 8.310 nan 0.000 0.500 160 D N 1.882 122.297 120.400 0.025 0.000 2.371 160 D HA 0.092 4.732 4.640 0.000 0.000 0.221 160 D C 0.719 177.026 176.300 0.011 0.000 0.986 160 D CA 0.814 54.835 54.000 0.035 0.000 0.899 160 D CB 0.186 41.025 40.800 0.065 0.000 0.902 160 D HN 0.716 nan 8.370 nan 0.000 0.530 161 T N -3.907 110.618 114.554 -0.047 0.000 2.906 161 T HA 0.285 4.635 4.350 0.000 0.000 0.295 161 T C 0.457 175.113 174.700 -0.074 0.000 1.061 161 T CA -0.888 61.196 62.100 -0.027 0.000 1.000 161 T CB 1.232 70.068 68.868 -0.053 0.000 1.103 161 T HN -0.117 nan 8.240 nan 0.000 0.486 162 F N 0.312 120.153 119.950 -0.182 0.000 2.416 162 F HA 0.203 4.730 4.527 0.000 0.000 0.296 162 F C 0.952 176.417 175.800 -0.558 0.000 1.099 162 F CA 0.686 58.460 58.000 -0.377 0.000 1.427 162 F CB -0.027 38.709 39.000 -0.440 0.000 1.079 162 F HN 0.685 nan 8.300 nan 0.000 0.536 163 Y N 0.680 120.932 120.300 -0.079 0.000 2.296 163 Y HA 0.159 4.709 4.550 -0.000 0.000 0.271 163 Y C -0.437 175.284 175.900 -0.299 0.000 1.102 163 Y CA 0.458 58.455 58.100 -0.171 0.000 1.147 163 Y CB -1.969 36.481 38.460 -0.017 0.000 1.070 163 Y HN -0.200 nan 8.280 nan 0.000 0.495 164 P HA -0.098 nan 4.420 nan 0.000 0.217 164 P C 1.505 178.511 177.300 -0.490 0.000 1.150 164 P CA 2.182 65.136 63.100 -0.244 0.000 0.832 164 P CB -0.179 31.434 31.700 -0.145 0.000 0.787 165 G N -0.134 108.278 108.800 -0.647 0.000 2.509 165 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 165 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 165 G C 1.381 175.912 174.900 -0.616 0.000 1.124 165 G CA 0.258 44.773 45.100 -0.974 0.000 0.776 165 G HN 0.371 nan 8.290 nan 0.000 0.547 166 Q N -0.449 118.934 119.800 -0.694 0.000 2.189 166 Q HA 0.187 4.527 4.340 0.000 0.000 0.221 166 Q C -0.037 175.628 176.000 -0.558 0.000 0.848 166 Q CA -0.325 54.806 55.803 -1.121 0.000 1.007 166 Q CB 0.414 28.383 28.738 -1.282 0.000 1.116 166 Q HN 0.511 nan 8.270 nan 0.000 0.481 167 E N 1.635 121.641 120.200 -0.323 0.000 2.199 167 E HA -0.246 4.104 4.350 0.000 0.000 0.208 167 E C -0.893 175.545 176.600 -0.271 0.000 1.310 167 E CA 0.325 56.587 56.400 -0.229 0.000 0.709 167 E CB -0.369 29.343 29.700 0.020 0.000 1.127 167 E HN 0.351 nan 8.360 nan 0.000 0.354 168 R N 0.003 120.321 120.500 -0.302 0.000 2.297 168 R HA 0.228 4.568 4.340 0.000 0.000 0.308 168 R C 0.297 176.468 176.300 -0.216 0.000 1.029 168 R CA -0.229 55.786 56.100 -0.142 0.000 0.929 168 R CB 0.536 30.803 30.300 -0.055 0.000 1.046 168 R HN 0.181 nan 8.270 nan 0.000 0.461 169 Y N 0.088 120.418 120.300 0.050 0.000 2.444 169 Y HA 0.003 4.553 4.550 0.000 0.000 0.249 169 Y C 0.637 176.564 175.900 0.045 0.000 1.134 169 Y CA -0.286 57.839 58.100 0.041 0.000 1.261 169 Y CB 0.503 38.977 38.460 0.024 0.000 1.143 169 Y HN 0.553 nan 8.280 nan 0.000 0.523 170 D N 1.325 121.837 120.400 0.187 0.000 2.767 170 D HA 0.036 4.676 4.640 0.000 0.000 0.231 170 D C 0.263 176.629 176.300 0.110 0.000 1.105 170 D CA 0.258 54.343 54.000 0.142 0.000 1.024 170 D CB -0.438 40.449 40.800 0.146 0.000 1.123 170 D HN 0.246 nan 8.370 nan 0.000 0.470 171 T N -3.763 110.825 114.554 0.056 0.000 2.831 171 T HA 0.228 4.578 4.350 0.000 0.000 0.287 171 T C 0.864 175.565 174.700 0.001 0.000 1.070 171 T CA -0.969 61.117 62.100 -0.024 0.000 1.010 171 T CB 1.070 69.894 68.868 -0.074 0.000 1.264 171 T HN 0.089 nan 8.240 nan 0.000 0.532 172 Y N 1.423 121.659 120.300 -0.106 0.000 2.128 172 Y HA -0.141 4.409 4.550 0.000 0.000 0.284 172 Y C 2.751 178.632 175.900 -0.031 0.000 1.154 172 Y CA 2.729 60.789 58.100 -0.066 0.000 1.149 172 Y CB -0.382 38.029 38.460 -0.082 0.000 0.976 172 Y HN 0.739 nan 8.280 nan 0.000 0.505 173 S N -0.926 114.655 115.700 -0.199 0.000 2.425 173 S HA 0.124 4.594 4.470 0.000 0.000 0.225 173 S C 1.849 176.375 174.600 -0.123 0.000 1.024 173 S CA 0.626 58.683 58.200 -0.240 0.000 0.951 173 S CB -0.600 62.572 63.200 -0.045 0.000 0.796 173 S HN 1.038 nan 8.310 nan 0.000 0.498 174 G N 2.111 110.887 108.800 -0.039 0.000 2.153 174 G HA2 -0.316 3.645 3.960 0.000 0.000 0.252 174 G HA3 -0.316 3.645 3.960 0.000 0.000 0.252 174 G C 0.000 174.991 174.900 0.151 0.000 0.994 174 G CA 0.471 45.605 45.100 0.058 0.000 0.698 174 G HN 1.035 nan 8.290 nan 0.000 0.521 175 R N -1.642 118.908 120.500 0.084 0.000 2.837 175 R HA 0.832 5.172 4.340 0.000 0.000 0.271 175 R C -1.204 175.106 176.300 0.016 0.000 0.993 175 R CA -1.013 55.160 56.100 0.121 0.000 0.931 175 R CB 2.106 32.454 30.300 0.079 0.000 1.206 175 R HN 0.271 nan 8.270 nan 0.000 0.474 176 V N 2.190 122.131 119.914 0.046 0.000 2.656 176 V HA 0.277 4.397 4.120 0.000 0.000 0.307 176 V C -0.026 176.129 176.094 0.102 0.000 1.051 176 V CA -1.055 61.236 62.300 -0.016 0.000 0.893 176 V CB 1.835 33.561 31.823 -0.163 0.000 0.999 176 V HN 0.679 nan 8.190 nan 0.000 0.426 177 V N 5.682 125.678 119.914 0.136 0.000 2.901 177 V HA 0.043 4.163 4.120 0.000 0.000 0.307 177 V C 1.880 178.079 176.094 0.175 0.000 1.084 177 V CA 0.800 63.200 62.300 0.166 0.000 1.184 177 V CB 0.858 32.812 31.823 0.218 0.000 0.941 177 V HN 0.978 nan 8.190 nan 0.000 0.493 178 R N 3.291 123.868 120.500 0.129 0.000 2.133 178 R HA -0.287 4.053 4.340 0.000 0.000 0.245 178 R C 2.000 178.345 176.300 0.076 0.000 1.137 178 R CA 2.836 58.992 56.100 0.095 0.000 0.947 178 R CB -0.700 29.643 30.300 0.072 0.000 0.865 178 R HN 1.012 nan 8.270 nan 0.000 0.437 179 H N -0.876 118.176 119.070 -0.031 0.000 2.394 179 H HA -0.167 4.389 4.556 0.000 0.000 0.297 179 H C 1.121 176.253 175.328 -0.326 0.000 1.113 179 H CA 2.380 58.310 56.048 -0.196 0.000 1.277 179 H CB -0.218 29.380 29.762 -0.273 0.000 1.370 179 H HN 0.304 nan 8.280 nan 0.000 0.506 180 F N -0.064 119.872 119.950 -0.024 0.000 2.695 180 F HA 0.235 4.762 4.527 0.000 0.000 0.303 180 F C 0.741 176.512 175.800 -0.048 0.000 1.091 180 F CA -0.272 57.686 58.000 -0.070 0.000 1.300 180 F CB 0.337 39.343 39.000 0.011 0.000 1.071 180 F HN -0.170 nan 8.300 nan 0.000 0.578 181 K N 0.676 121.140 120.400 0.106 0.000 2.412 181 K HA 0.278 4.598 4.320 0.000 0.000 0.284 181 K C 1.152 177.776 176.600 0.040 0.000 1.046 181 K CA 0.770 57.129 56.287 0.120 0.000 0.999 181 K CB 0.281 32.847 32.500 0.110 0.000 0.941 181 K HN 0.344 nan 8.250 nan 0.000 0.474 182 G N 2.079 110.923 108.800 0.073 0.000 2.162 182 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 182 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 182 G C 0.302 175.134 174.900 -0.114 0.000 0.976 182 G CA 0.550 45.645 45.100 -0.009 0.000 0.655 182 G HN 0.698 nan 8.290 nan 0.000 0.533 186 E N 0.555 120.616 120.200 -0.232 0.000 2.031 186 E HA -0.086 4.265 4.350 0.000 0.000 0.193 186 E C 1.830 178.322 176.600 -0.179 0.000 0.994 186 E CA 2.303 58.511 56.400 -0.319 0.000 0.800 186 E CB -0.379 28.944 29.700 -0.629 0.000 0.752 186 E HN 0.377 nan 8.360 nan 0.000 0.447 187 W N 0.732 122.025 121.300 -0.012 0.000 2.338 187 W HA -0.190 4.470 4.660 0.000 0.000 0.304 187 W C 2.592 179.075 176.519 -0.061 0.000 1.212 187 W CA 0.650 57.963 57.345 -0.054 0.000 1.264 187 W CB -0.231 29.156 29.460 -0.121 0.000 1.142 187 W HN 0.192 nan 8.180 nan 0.000 0.512 188 Q N 0.417 120.308 119.800 0.152 0.000 2.061 188 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 188 Q C 1.603 177.641 176.000 0.065 0.000 0.984 188 Q CA 1.140 56.992 55.803 0.082 0.000 0.846 188 Q CB -0.621 28.151 28.738 0.056 0.000 0.902 188 Q HN 0.217 nan 8.270 nan 0.000 0.421 195 Y N -0.415 119.840 120.300 -0.076 0.000 2.468 195 Y HA 0.600 5.150 4.550 0.000 0.000 0.342 195 Y C -0.332 175.521 175.900 -0.078 0.000 1.021 195 Y CA -0.148 57.894 58.100 -0.098 0.000 1.079 195 Y CB 1.954 40.335 38.460 -0.131 0.000 1.226 195 Y HN 0.907 nan 8.280 nan 0.000 0.460 199 S N 1.095 116.800 115.700 0.008 0.000 2.370 199 S HA -0.145 4.325 4.470 0.000 0.000 0.226 199 S C 2.215 176.813 174.600 -0.004 0.000 1.033 199 S CA 1.267 59.465 58.200 -0.003 0.000 1.011 199 S CB -0.377 62.822 63.200 -0.002 0.000 0.852 199 S HN 0.314 nan 8.310 nan 0.000 0.457 200 A N 1.875 124.701 122.820 0.009 0.000 1.873 200 A HA -0.110 4.210 4.320 0.000 0.000 0.218 200 A C 2.497 180.094 177.584 0.023 0.000 1.193 200 A CA 2.449 54.501 52.037 0.025 0.000 0.629 200 A CB -1.852 17.174 19.000 0.043 0.000 0.826 200 A HN 0.599 nan 8.150 nan 0.000 0.447 201 T N -0.141 114.422 114.554 0.015 0.000 2.674 201 T HA -0.126 4.224 4.350 0.000 0.000 0.265 201 T C 1.881 176.496 174.700 -0.142 0.000 1.039 201 T CA 1.521 63.610 62.100 -0.018 0.000 1.150 201 T CB -0.437 68.437 68.868 0.010 0.000 0.864 201 T HN 0.357 nan 8.240 nan 0.000 0.427 202 L N 1.070 122.214 121.223 -0.131 0.000 1.989 202 L HA -0.005 4.335 4.340 0.000 0.000 0.211 202 L C 2.183 178.949 176.870 -0.173 0.000 1.071 202 L CA 1.707 56.427 54.840 -0.200 0.000 0.749 202 L CB -0.748 41.230 42.059 -0.134 0.000 0.890 202 L HN 0.247 nan 8.230 nan 0.000 0.431 203 L N -1.010 120.168 121.223 -0.075 0.000 2.027 203 L HA -0.098 4.242 4.340 0.000 0.000 0.206 203 L C 1.365 178.241 176.870 0.009 0.000 1.074 203 L CA 0.843 55.672 54.840 -0.019 0.000 0.745 203 L CB -1.266 40.805 42.059 0.020 0.000 0.898 203 L HN 0.257 nan 8.230 nan 0.000 0.433 207 A N 1.248 124.095 122.820 0.044 0.000 2.019 207 A HA -0.071 4.249 4.320 0.000 0.000 0.219 207 A C 1.912 179.588 177.584 0.153 0.000 1.164 207 A CA 2.409 54.547 52.037 0.169 0.000 0.644 207 A CB -0.512 18.687 19.000 0.332 0.000 0.805 207 A HN 1.069 nan 8.150 nan 0.000 0.449 208 S N -1.769 113.889 115.700 -0.071 0.000 2.575 208 S HA 0.152 4.622 4.470 0.000 0.000 0.215 208 S C 0.886 175.433 174.600 -0.089 0.000 0.966 208 S CA 0.219 58.279 58.200 -0.234 0.000 0.911 208 S CB 0.051 62.924 63.200 -0.544 0.000 0.780 208 S HN 0.631 nan 8.310 nan 0.000 0.514 209 Q N 0.416 120.195 119.800 -0.035 0.000 2.084 209 Q HA 0.356 4.696 4.340 0.000 0.000 0.230 209 Q C 0.600 176.616 176.000 0.027 0.000 0.806 209 Q CA -0.021 55.779 55.803 -0.005 0.000 1.083 209 Q CB 0.949 29.676 28.738 -0.017 0.000 1.208 209 Q HN 0.614 nan 8.270 nan 0.000 0.462 210 G N 1.420 110.246 108.800 0.044 0.000 2.225 210 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 210 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 210 G C -0.066 174.876 174.900 0.071 0.000 1.024 210 G CA 0.360 45.495 45.100 0.059 0.000 0.784 210 G HN 0.293 nan 8.290 nan 0.000 0.507 211 L N -0.852 120.419 121.223 0.080 0.000 2.330 211 L HA 0.660 5.000 4.340 0.000 0.000 0.271 211 L C 0.845 177.794 176.870 0.132 0.000 1.013 211 L CA -1.210 53.705 54.840 0.126 0.000 0.816 211 L CB 1.492 43.659 42.059 0.180 0.000 1.287 211 L HN 0.056 nan 8.230 nan 0.000 0.435 212 R N 1.539 122.131 120.500 0.153 0.000 2.368 212 R HA 0.788 5.128 4.340 0.000 0.000 0.302 212 R C -0.753 175.658 176.300 0.185 0.000 1.002 212 R CA -0.505 55.675 56.100 0.133 0.000 0.929 212 R CB 1.691 32.045 30.300 0.090 0.000 1.073 212 R HN 0.722 nan 8.270 nan 0.000 0.464 213 A N 1.350 124.251 122.820 0.135 0.000 2.549 213 A HA 0.812 5.132 4.320 0.000 0.000 0.297 213 A C -0.817 176.816 177.584 0.081 0.000 1.061 213 A CA -0.557 51.562 52.037 0.136 0.000 0.690 213 A CB 2.239 21.291 19.000 0.086 0.000 1.287 213 A HN 0.780 nan 8.150 nan 0.000 0.402 217 A N 3.482 126.316 122.820 0.023 0.000 2.547 217 A HA 0.934 5.254 4.320 0.000 0.000 0.297 217 A C -0.256 177.348 177.584 0.032 0.000 1.056 217 A CA -0.084 51.969 52.037 0.026 0.000 0.688 217 A CB 1.834 20.848 19.000 0.023 0.000 1.282 217 A HN 2.110 nan 8.150 nan 0.000 0.400 218 G N 0.241 109.062 108.800 0.035 0.000 2.356 218 G HA2 0.527 4.487 3.960 0.000 0.000 0.298 218 G HA3 0.527 4.487 3.960 0.000 0.000 0.298 218 G C -0.444 174.478 174.900 0.036 0.000 1.145 218 G CA -0.368 44.758 45.100 0.043 0.000 0.850 218 G HN 0.976 nan 8.290 nan 0.000 0.487 219 V N 3.600 123.537 119.914 0.038 0.000 2.427 219 V HA 0.119 4.239 4.120 0.000 0.000 0.268 219 V C 1.246 177.357 176.094 0.027 0.000 1.046 219 V CA 0.018 62.333 62.300 0.025 0.000 0.970 219 V CB 0.640 32.472 31.823 0.015 0.000 1.001 219 V HN 0.764 nan 8.190 nan 0.000 0.476 220 I N 3.227 123.811 120.570 0.024 0.000 4.082 220 I HA 0.575 4.745 4.170 0.000 0.000 0.337 220 I C 0.169 176.299 176.117 0.022 0.000 1.352 220 I CA 0.160 61.474 61.300 0.023 0.000 1.097 220 I CB 1.004 39.017 38.000 0.022 0.000 1.048 220 I HN 0.427 nan 8.210 nan 0.000 0.393 221 V N 1.003 120.928 119.914 0.019 0.000 3.236 221 V HA 0.482 4.602 4.120 0.000 0.000 0.287 221 V C -2.076 174.023 176.094 0.008 0.000 1.491 221 V CA -0.551 61.760 62.300 0.018 0.000 1.037 221 V CB 2.404 34.244 31.823 0.029 0.000 1.160 221 V HN 0.376 nan 8.190 nan 0.000 0.453 222 N N 3.059 121.763 118.700 0.007 0.000 2.581 222 N HA 0.326 5.066 4.740 0.000 0.000 0.279 222 N C 0.617 176.133 175.510 0.010 0.000 1.124 222 N CA -0.136 52.913 53.050 -0.003 0.000 0.833 222 N CB 1.958 40.433 38.487 -0.021 0.000 1.338 222 N HN 0.855 nan 8.380 nan 0.000 0.533 223 R N 0.966 121.477 120.500 0.018 0.000 2.293 223 R HA -0.064 4.276 4.340 0.000 0.000 0.219 223 R C 1.012 177.330 176.300 0.030 0.000 1.091 223 R CA 1.991 58.108 56.100 0.028 0.000 1.004 223 R CB -0.432 29.887 30.300 0.033 0.000 0.865 223 R HN 0.414 nan 8.270 nan 0.000 0.469 224 T N -2.984 111.584 114.554 0.023 0.000 3.081 224 T HA 0.076 4.426 4.350 0.000 0.000 0.250 224 T C 0.436 175.147 174.700 0.018 0.000 1.100 224 T CA -0.216 61.898 62.100 0.024 0.000 1.038 224 T CB 0.114 68.995 68.868 0.021 0.000 0.962 224 T HN 0.331 nan 8.240 nan 0.000 0.516 225 Q N 0.706 120.514 119.800 0.014 0.000 2.245 225 Q HA 0.363 4.703 4.340 0.000 0.000 0.256 225 Q C 0.849 176.859 176.000 0.017 0.000 0.942 225 Q CA -0.575 55.236 55.803 0.014 0.000 0.896 225 Q CB 2.182 30.926 28.738 0.009 0.000 1.272 225 Q HN 0.268 nan 8.270 nan 0.000 0.442 226 Q N 1.516 121.326 119.800 0.017 0.000 2.123 226 Q HA -0.090 4.250 4.340 0.000 0.000 0.199 226 Q C -0.054 175.956 176.000 0.017 0.000 0.966 226 Q CA 0.760 56.574 55.803 0.017 0.000 0.845 226 Q CB 0.431 29.178 28.738 0.015 0.000 0.907 226 Q HN 0.594 nan 8.270 nan 0.000 0.439 227 E N 1.485 121.695 120.200 0.016 0.000 2.376 227 E HA 0.060 4.410 4.350 0.000 0.000 0.266 227 E C -0.199 176.411 176.600 0.016 0.000 1.009 227 E CA -0.300 56.109 56.400 0.015 0.000 0.902 227 E CB 0.407 30.116 29.700 0.015 0.000 0.972 227 E HN 0.361 nan 8.360 nan 0.000 0.439 228 I N 2.455 123.035 120.570 0.017 0.000 2.662 228 I HA 0.448 4.618 4.170 0.000 0.000 0.291 228 I C -1.970 174.157 176.117 0.017 0.000 1.046 228 I CA -2.111 59.200 61.300 0.018 0.000 1.361 228 I CB 0.725 38.736 38.000 0.019 0.000 1.429 228 I HN 0.377 nan 8.210 nan 0.000 0.558 229 P HA 0.138 nan 4.420 nan 0.000 0.271 229 P C -1.087 176.222 177.300 0.015 0.000 1.218 229 P CA -0.273 62.837 63.100 0.017 0.000 0.780 229 P CB 0.520 32.231 31.700 0.018 0.000 0.901 230 N N 0.618 119.327 118.700 0.015 0.000 2.525 230 N HA 0.128 4.868 4.740 0.000 0.000 0.271 230 N C 1.335 176.850 175.510 0.009 0.000 1.194 230 N CA -0.138 52.919 53.050 0.012 0.000 0.964 230 N CB 1.185 39.680 38.487 0.013 0.000 1.126 230 N HN 0.457 nan 8.380 nan 0.000 0.452 231 A N 1.619 124.442 122.820 0.006 0.000 1.969 231 A HA -0.167 4.153 4.320 0.000 0.000 0.218 231 A C 1.976 179.559 177.584 -0.003 0.000 1.169 231 A CA 1.390 53.428 52.037 0.002 0.000 0.635 231 A CB -0.190 18.810 19.000 0.001 0.000 0.810 231 A HN 0.725 nan 8.150 nan 0.000 0.445 232 E N -0.247 119.952 120.200 -0.001 0.000 2.086 232 E HA 0.018 4.368 4.350 0.000 0.000 0.190 232 E C 1.054 177.651 176.600 -0.005 0.000 0.975 232 E CA 0.970 57.366 56.400 -0.006 0.000 0.813 232 E CB -0.411 29.288 29.700 -0.003 0.000 0.768 232 E HN 0.449 nan 8.360 nan 0.000 0.457 236 Q N 0.657 120.395 119.800 -0.103 0.000 2.124 236 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 236 Q C 1.264 177.087 176.000 -0.296 0.000 0.977 236 Q CA 2.199 57.869 55.803 -0.222 0.000 0.850 236 Q CB 0.007 28.684 28.738 -0.101 0.000 0.901 236 Q HN 0.320 nan 8.270 nan 0.000 0.429 237 T N 1.002 115.522 114.554 -0.058 0.000 2.821 237 T HA -0.134 4.216 4.350 0.000 0.000 0.267 237 T C 1.494 176.192 174.700 -0.003 0.000 1.046 237 T CA 1.054 63.182 62.100 0.047 0.000 1.139 237 T CB -0.096 68.808 68.868 0.060 0.000 0.871 237 T HN 0.311 nan 8.240 nan 0.000 0.454 238 E N 1.090 121.263 120.200 -0.046 0.000 2.077 238 E HA -0.094 4.256 4.350 0.000 0.000 0.193 238 E C 2.599 179.160 176.600 -0.064 0.000 0.989 238 E CA 1.246 57.621 56.400 -0.042 0.000 0.800 238 E CB -0.147 29.525 29.700 -0.047 0.000 0.746 238 E HN 0.383 nan 8.360 nan 0.000 0.452 239 S N 0.310 115.927 115.700 -0.138 0.000 2.368 239 S HA -0.149 4.321 4.470 0.000 0.000 0.225 239 S C 1.757 176.299 174.600 -0.097 0.000 1.030 239 S CA 0.919 59.027 58.200 -0.155 0.000 0.999 239 S CB -0.325 62.730 63.200 -0.241 0.000 0.844 239 S HN 0.335 nan 8.310 nan 0.000 0.459 240 H N 1.593 120.655 119.070 -0.014 0.000 2.353 240 H HA 0.092 4.648 4.556 0.000 0.000 0.300 240 H C 2.500 177.821 175.328 -0.013 0.000 1.090 240 H CA 1.241 57.281 56.048 -0.012 0.000 1.327 240 H CB -0.886 28.871 29.762 -0.009 0.000 1.383 240 H HN 0.437 nan 8.280 nan 0.000 0.508 241 A N 0.683 123.567 122.820 0.107 0.000 1.902 241 A HA -0.110 4.210 4.320 0.000 0.000 0.217 241 A C 2.847 180.449 177.584 0.029 0.000 1.181 241 A CA 1.660 53.730 52.037 0.056 0.000 0.623 241 A CB -0.836 18.186 19.000 0.037 0.000 0.818 241 A HN 0.226 nan 8.150 nan 0.000 0.443 242 V N 0.092 120.014 119.914 0.012 0.000 2.343 242 V HA -0.256 3.864 4.120 0.000 0.000 0.247 242 V C 2.514 178.610 176.094 0.003 0.000 1.051 242 V CA 2.345 64.643 62.300 -0.004 0.000 1.036 242 V CB -0.632 31.175 31.823 -0.027 0.000 0.654 242 V HN 0.661 nan 8.190 nan 0.000 0.451 243 K N -0.031 120.381 120.400 0.019 0.000 2.057 243 K HA -0.151 4.169 4.320 0.000 0.000 0.207 243 K C 2.076 178.687 176.600 0.019 0.000 1.049 243 K CA 1.669 57.971 56.287 0.024 0.000 0.931 243 K CB -0.214 32.321 32.500 0.058 0.000 0.714 243 K HN 0.418 nan 8.250 nan 0.000 0.440 244 I N 0.166 120.751 120.570 0.025 0.000 2.179 244 I HA -0.249 3.921 4.170 0.000 0.000 0.242 244 I C 2.315 178.433 176.117 0.002 0.000 1.088 244 I CA 0.825 62.131 61.300 0.010 0.000 1.357 244 I CB -0.230 37.776 38.000 0.011 0.000 1.051 244 I HN 0.067 nan 8.210 nan 0.000 0.409 245 V N 0.484 120.401 119.914 0.005 0.000 2.427 245 V HA -0.196 3.924 4.120 0.000 0.000 0.248 245 V C 2.362 178.454 176.094 -0.003 0.000 1.051 245 V CA 1.640 63.941 62.300 0.001 0.000 1.048 245 V CB 0.140 31.967 31.823 0.006 0.000 0.666 245 V HN 0.210 nan 8.190 nan 0.000 0.456 246 V N 0.148 120.060 119.914 -0.004 0.000 2.358 246 V HA -0.178 3.942 4.120 0.000 0.000 0.246 246 V C 2.541 178.630 176.094 -0.008 0.000 1.047 246 V CA 2.174 64.471 62.300 -0.006 0.000 1.035 246 V CB -0.663 31.155 31.823 -0.007 0.000 0.658 246 V HN 0.684 nan 8.190 nan 0.000 0.452 247 E N 1.081 121.277 120.200 -0.007 0.000 2.110 247 E HA -0.171 4.179 4.350 0.000 0.000 0.193 247 E C 2.061 178.652 176.600 -0.016 0.000 0.988 247 E CA 1.707 58.101 56.400 -0.010 0.000 0.804 247 E CB -0.442 29.252 29.700 -0.009 0.000 0.745 247 E HN 0.506 nan 8.360 nan 0.000 0.458 248 A N 0.722 123.532 122.820 -0.017 0.000 1.930 248 A HA 0.053 4.373 4.320 0.000 0.000 0.217 248 A C 2.446 180.017 177.584 -0.023 0.000 1.175 248 A CA 1.812 53.834 52.037 -0.024 0.000 0.627 248 A CB -0.947 18.038 19.000 -0.024 0.000 0.815 248 A HN 0.383 nan 8.150 nan 0.000 0.443 249 A N 0.161 122.970 122.820 -0.018 0.000 1.908 249 A HA -0.204 4.116 4.320 0.000 0.000 0.218 249 A C 2.214 179.786 177.584 -0.019 0.000 1.181 249 A CA 1.594 53.619 52.037 -0.019 0.000 0.627 249 A CB -0.514 18.476 19.000 -0.016 0.000 0.818 249 A HN 0.564 nan 8.150 nan 0.000 0.445 250 R N -0.608 119.883 120.500 -0.016 0.000 2.105 250 R HA -0.129 4.211 4.340 0.000 0.000 0.239 250 R C 2.147 178.437 176.300 -0.016 0.000 1.135 250 R CA 1.647 57.738 56.100 -0.014 0.000 0.967 250 R CB -0.297 29.996 30.300 -0.012 0.000 0.861 250 R HN 0.527 nan 8.270 nan 0.000 0.442 251 R N 0.254 120.742 120.500 -0.020 0.000 2.276 251 R HA 0.052 4.392 4.340 0.000 0.000 0.203 251 R C 1.533 177.819 176.300 -0.023 0.000 1.017 251 R CA 0.551 56.637 56.100 -0.022 0.000 1.010 251 R CB 0.122 30.404 30.300 -0.030 0.000 0.900 251 R HN 0.218 nan 8.270 nan 0.000 0.469 252 L N 0.509 121.718 121.223 -0.023 0.000 2.640 252 L HA 0.208 4.548 4.340 0.000 0.000 0.230 252 L C 0.618 177.477 176.870 -0.020 0.000 1.123 252 L CA -0.196 54.631 54.840 -0.022 0.000 0.900 252 L CB 0.158 42.202 42.059 -0.025 0.000 1.146 252 L HN 0.043 nan 8.230 nan 0.000 0.484 253 L N 0.000 121.212 121.223 -0.019 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 253 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502