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 3jrm_1_I DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.745 174.700 0.076 0.000 1.109 1 T CA 0.000 62.139 62.100 0.065 0.000 1.349 1 T CB 0.000 68.905 68.868 0.062 0.000 0.612 2 T N 2.572 117.164 114.554 0.064 0.000 2.881 2 T HA 0.734 5.084 4.350 -0.000 0.000 0.291 2 T C -0.215 174.511 174.700 0.044 0.000 0.990 2 T CA -0.767 61.373 62.100 0.066 0.000 0.976 2 T CB 1.500 70.409 68.868 0.068 0.000 0.970 2 T HN 0.860 nan 8.240 nan 0.000 0.438 3 T N -0.129 114.451 114.554 0.044 0.000 2.908 3 T HA 0.860 5.210 4.350 -0.000 0.000 0.290 3 T C -0.867 173.839 174.700 0.010 0.000 1.034 3 T CA -0.858 61.261 62.100 0.032 0.000 1.010 3 T CB 1.936 70.834 68.868 0.050 0.000 1.068 3 T HN 0.508 nan 8.240 nan 0.000 0.481 4 V N 0.593 120.504 119.914 -0.005 0.000 2.971 4 V HA 0.922 5.042 4.120 -0.000 0.000 0.309 4 V C -0.492 175.596 176.094 -0.010 0.000 1.130 4 V CA -0.050 62.228 62.300 -0.037 0.000 0.964 4 V CB 2.002 33.777 31.823 -0.081 0.000 1.029 4 V HN 1.505 nan 8.190 nan 0.000 0.427 5 G N 5.606 114.403 108.800 -0.005 0.000 2.732 5 G HA2 0.700 4.660 3.960 -0.000 0.000 0.295 5 G HA3 0.700 4.660 3.960 -0.000 0.000 0.295 5 G C -1.244 173.671 174.900 0.026 0.000 1.456 5 G CA -0.364 44.750 45.100 0.024 0.000 1.050 5 G HN 1.335 nan 8.290 nan 0.000 0.525 6 I N -0.208 120.385 120.570 0.038 0.000 2.892 6 I HA 0.921 5.091 4.170 -0.000 0.000 0.306 6 I C -0.115 176.060 176.117 0.098 0.000 1.078 6 I CA -0.997 60.348 61.300 0.075 0.000 1.032 6 I CB 2.811 40.878 38.000 0.112 0.000 1.229 6 I HN 0.480 nan 8.210 nan 0.000 0.435 7 T N 2.663 117.297 114.554 0.135 0.000 2.856 7 T HA 0.779 5.129 4.350 -0.000 0.000 0.283 7 T C -0.502 174.300 174.700 0.170 0.000 1.008 7 T CA -0.644 61.521 62.100 0.110 0.000 0.997 7 T CB 1.739 70.637 68.868 0.050 0.000 0.992 7 T HN 0.661 nan 8.240 nan 0.000 0.454 8 L N 1.109 122.384 121.223 0.086 0.000 2.171 8 L HA 0.559 4.899 4.340 -0.000 0.000 0.253 8 L C 1.722 178.600 176.870 0.014 0.000 1.054 8 L CA -1.388 53.484 54.840 0.052 0.000 0.927 8 L CB 1.222 43.293 42.059 0.020 0.000 1.513 8 L HN 0.626 nan 8.230 nan 0.000 0.471 9 K N -0.003 120.394 120.400 -0.005 0.000 2.032 9 K HA -0.106 4.213 4.320 -0.000 0.000 0.209 9 K C -0.145 176.440 176.600 -0.025 0.000 1.048 9 K CA 1.482 57.759 56.287 -0.016 0.000 0.927 9 K CB 0.073 32.561 32.500 -0.020 0.000 0.712 9 K HN 0.475 nan 8.250 nan 0.000 0.441 10 D N -1.040 119.348 120.400 -0.021 0.000 2.740 10 D HA 0.269 4.909 4.640 -0.000 0.000 0.301 10 D C -0.999 175.294 176.300 -0.013 0.000 1.408 10 D CA 0.087 54.072 54.000 -0.024 0.000 0.808 10 D CB 1.207 41.994 40.800 -0.022 0.000 1.128 10 D HN 0.121 nan 8.370 nan 0.000 0.465 11 A N -0.246 122.570 122.820 -0.006 0.000 2.609 11 A HA 0.715 5.035 4.320 -0.000 0.000 0.291 11 A C -1.345 176.250 177.584 0.019 0.000 1.096 11 A CA -0.557 51.485 52.037 0.008 0.000 0.684 11 A CB 1.818 20.821 19.000 0.004 0.000 1.282 11 A HN -0.068 nan 8.150 nan 0.000 0.412 12 V N 1.129 121.060 119.914 0.028 0.000 2.638 12 V HA 0.531 4.651 4.120 -0.000 0.000 0.306 12 V C -0.936 175.167 176.094 0.015 0.000 1.052 12 V CA -0.173 62.150 62.300 0.039 0.000 0.885 12 V CB 1.601 33.465 31.823 0.068 0.000 0.999 12 V HN 0.706 nan 8.190 nan 0.000 0.424 13 I N 5.185 125.765 120.570 0.016 0.000 2.433 13 I HA 0.595 4.765 4.170 -0.000 0.000 0.292 13 I C -0.276 175.839 176.117 -0.004 0.000 1.001 13 I CA -0.230 61.063 61.300 -0.012 0.000 1.119 13 I CB 1.815 39.809 38.000 -0.009 0.000 1.289 13 I HN 0.421 nan 8.210 nan 0.000 0.438 14 M N 5.346 124.932 119.600 -0.024 0.000 2.393 14 M HA 0.827 5.307 4.480 -0.000 0.000 0.299 14 M C -0.878 175.410 176.300 -0.020 0.000 1.103 14 M CA -0.538 54.762 55.300 -0.000 0.000 0.910 14 M CB 2.492 35.115 32.600 0.039 0.000 1.659 14 M HN 0.678 nan 8.290 nan 0.000 0.445 15 A N 1.354 124.167 122.820 -0.011 0.000 2.587 15 A HA 0.974 5.294 4.320 -0.000 0.000 0.293 15 A C -0.688 176.891 177.584 -0.008 0.000 1.087 15 A CA -0.573 51.452 52.037 -0.019 0.000 0.692 15 A CB 1.957 20.940 19.000 -0.028 0.000 1.291 15 A HN 0.831 nan 8.150 nan 0.000 0.407 16 T N -1.504 113.042 114.554 -0.014 0.000 2.812 16 T HA 0.767 5.117 4.350 -0.000 0.000 0.294 16 T C -0.489 174.205 174.700 -0.011 0.000 1.159 16 T CA -0.276 61.821 62.100 -0.005 0.000 1.008 16 T CB 1.551 70.416 68.868 -0.006 0.000 1.289 16 T HN 1.048 nan 8.240 nan 0.000 0.514 17 E N 0.328 120.527 120.200 -0.001 0.000 2.518 17 E HA 0.645 4.995 4.350 -0.000 0.000 0.248 17 E C 0.203 176.802 176.600 -0.002 0.000 1.028 17 E CA -1.095 55.303 56.400 -0.003 0.000 0.922 17 E CB 0.808 30.511 29.700 0.004 0.000 1.299 17 E HN 0.560 nan 8.360 nan 0.000 0.457 18 R N -0.595 119.907 120.500 0.003 0.000 2.572 18 R HA 0.256 4.596 4.340 -0.000 0.000 0.370 18 R C -0.072 176.243 176.300 0.024 0.000 1.005 18 R CA -0.359 55.743 56.100 0.004 0.000 1.146 18 R CB 0.547 30.843 30.300 -0.007 0.000 1.390 18 R HN 0.421 nan 8.270 nan 0.000 0.553 19 R N 1.404 121.922 120.500 0.030 0.000 2.390 19 R HA 0.281 4.621 4.340 -0.000 0.000 0.291 19 R C -0.767 175.564 176.300 0.051 0.000 1.070 19 R CA -0.044 56.081 56.100 0.041 0.000 1.014 19 R CB 0.938 31.259 30.300 0.035 0.000 1.007 19 R HN -0.205 nan 8.270 nan 0.000 0.466 20 V N 4.282 124.235 119.914 0.066 0.000 2.407 20 V HA 0.329 4.449 4.120 -0.000 0.000 0.291 20 V C -0.245 175.866 176.094 0.028 0.000 1.018 20 V CA -0.764 61.578 62.300 0.070 0.000 0.842 20 V CB 1.582 33.485 31.823 0.134 0.000 0.996 20 V HN 1.005 nan 8.190 nan 0.000 0.426 21 T N 2.056 116.620 114.554 0.017 0.000 2.912 21 T HA 0.688 5.037 4.350 -0.000 0.000 0.288 21 T C -0.373 174.314 174.700 -0.022 0.000 1.030 21 T CA -0.683 61.413 62.100 -0.006 0.000 1.020 21 T CB 2.111 71.001 68.868 0.037 0.000 1.056 21 T HN 0.560 nan 8.240 nan 0.000 0.480 22 M N 2.837 122.404 119.600 -0.055 0.000 2.060 22 M HA 0.358 4.838 4.480 -0.000 0.000 0.342 22 M C -0.153 176.187 176.300 0.066 0.000 1.031 22 M CA 0.153 55.443 55.300 -0.016 0.000 0.981 22 M CB -0.412 32.141 32.600 -0.078 0.000 1.376 22 M HN 1.112 nan 8.290 nan 0.000 0.397 23 E N 2.267 122.505 120.200 0.063 0.000 2.973 23 E HA -0.347 4.003 4.350 -0.000 0.000 0.318 23 E C 0.253 176.907 176.600 0.090 0.000 1.406 23 E CA 2.582 59.028 56.400 0.076 0.000 1.522 23 E CB -0.690 29.062 29.700 0.086 0.000 1.856 23 E HN 0.989 nan 8.360 nan 0.000 0.541 24 N N 0.120 118.884 118.700 0.105 0.000 2.463 24 N HA 0.002 4.742 4.740 -0.000 0.000 0.181 24 N C 0.378 175.987 175.510 0.166 0.000 1.078 24 N CA 0.379 53.490 53.050 0.101 0.000 0.902 24 N CB 0.055 38.581 38.487 0.065 0.000 0.970 24 N HN 0.130 nan 8.380 nan 0.000 0.451 25 F N 2.614 122.562 119.950 -0.003 0.000 2.434 25 F HA 0.363 4.890 4.527 -0.000 0.000 0.358 25 F C -0.206 175.581 175.800 -0.023 0.000 1.136 25 F CA -2.346 55.645 58.000 -0.015 0.000 1.157 25 F CB -0.167 38.822 39.000 -0.018 0.000 1.167 25 F HN -0.056 nan 8.300 nan 0.000 0.539 26 I N 8.494 129.276 120.570 0.353 0.000 2.453 26 I HA -0.064 4.106 4.170 -0.000 0.000 0.300 26 I C 1.525 177.614 176.117 -0.047 0.000 1.159 26 I CA 0.241 61.606 61.300 0.109 0.000 1.379 26 I CB 0.256 38.316 38.000 0.101 0.000 1.460 26 I HN 0.666 nan 8.210 nan 0.000 0.601 27 M N 4.099 123.483 119.600 -0.361 0.000 2.236 27 M HA 0.016 4.496 4.480 -0.000 0.000 0.266 27 M C 0.273 176.131 176.300 -0.737 0.000 1.070 27 M CA 1.218 56.102 55.300 -0.692 0.000 1.137 27 M CB 0.106 32.182 32.600 -0.873 0.000 1.378 27 M HN 0.513 nan 8.290 nan 0.000 0.426 28 H N -0.208 118.815 119.070 -0.078 0.000 2.782 28 H HA 0.272 4.828 4.556 -0.000 0.000 0.347 28 H C -0.227 175.092 175.328 -0.015 0.000 1.038 28 H CA -0.346 55.680 56.048 -0.037 0.000 1.255 28 H CB 1.260 30.999 29.762 -0.038 0.000 1.623 28 H HN 0.056 nan 8.280 nan 0.000 0.525 29 K N 0.964 121.423 120.400 0.099 0.000 2.379 29 K HA 0.113 4.433 4.320 -0.000 0.000 0.194 29 K C 0.102 176.732 176.600 0.051 0.000 1.031 29 K CA 0.336 56.659 56.287 0.060 0.000 1.037 29 K CB 0.640 33.165 32.500 0.041 0.000 0.824 29 K HN 0.306 nan 8.250 nan 0.000 0.516 30 N N 1.334 120.070 118.700 0.059 0.000 2.723 30 N HA 0.114 4.854 4.740 -0.000 0.000 0.290 30 N C -0.516 174.994 175.510 0.001 0.000 1.882 30 N CA -0.101 52.962 53.050 0.021 0.000 0.851 30 N CB 1.526 40.020 38.487 0.011 0.000 1.234 30 N HN 0.099 nan 8.380 nan 0.000 0.491 31 G N 0.236 109.040 108.800 0.005 0.000 2.562 31 G HA2 0.260 4.220 3.960 -0.000 0.000 0.275 31 G HA3 0.260 4.220 3.960 -0.000 0.000 0.275 31 G C -0.224 174.654 174.900 -0.037 0.000 1.196 31 G CA -0.252 44.835 45.100 -0.022 0.000 0.908 31 G HN 0.108 nan 8.290 nan 0.000 0.524 32 K N -0.105 120.268 120.400 -0.044 0.000 2.244 32 K HA 0.367 4.687 4.320 -0.000 0.000 0.260 32 K C 0.028 176.544 176.600 -0.140 0.000 0.951 32 K CA -0.577 55.611 56.287 -0.165 0.000 0.826 32 K CB 1.044 33.382 32.500 -0.270 0.000 1.108 32 K HN 0.447 nan 8.250 nan 0.000 0.433 33 K N 3.014 123.296 120.400 -0.197 0.000 2.477 33 K HA 0.139 4.459 4.320 -0.000 0.000 0.208 33 K C -0.553 176.020 176.600 -0.044 0.000 1.117 33 K CA -0.312 55.970 56.287 -0.007 0.000 1.039 33 K CB 0.623 33.145 32.500 0.035 0.000 0.937 33 K HN 0.255 nan 8.250 nan 0.000 0.570 34 L N 0.777 121.783 121.223 -0.363 0.000 2.381 34 L HA 0.549 4.889 4.340 -0.000 0.000 0.274 34 L C -1.685 174.911 176.870 -0.457 0.000 0.988 34 L CA -0.527 54.206 54.840 -0.177 0.000 0.824 34 L CB 0.896 42.911 42.059 -0.074 0.000 1.263 34 L HN -0.114 nan 8.230 nan 0.000 0.410 35 F N 2.562 122.552 119.950 0.065 0.000 2.569 35 F HA 0.459 4.986 4.527 -0.000 0.000 0.312 35 F C -0.119 175.599 175.800 -0.137 0.000 1.109 35 F CA -0.567 57.422 58.000 -0.019 0.000 0.919 35 F CB 1.949 40.920 39.000 -0.048 0.000 1.211 35 F HN 0.468 nan 8.300 nan 0.000 0.446 36 Q N 3.668 123.314 119.800 -0.257 0.000 2.304 36 Q HA 0.398 4.738 4.340 -0.000 0.000 0.260 36 Q C 0.315 176.164 176.000 -0.252 0.000 0.965 36 Q CA -0.035 55.342 55.803 -0.710 0.000 0.898 36 Q CB 0.880 28.921 28.738 -1.162 0.000 1.196 36 Q HN 0.871 nan 8.270 nan 0.000 0.402 37 I N -0.631 119.833 120.570 -0.176 0.000 4.240 37 I HA 0.543 4.713 4.170 -0.000 0.000 0.331 37 I C -0.331 175.736 176.117 -0.083 0.000 1.381 37 I CA -0.340 60.905 61.300 -0.092 0.000 1.136 37 I CB 0.810 38.780 38.000 -0.051 0.000 1.137 37 I HN 0.382 nan 8.210 nan 0.000 0.411 38 D N -0.147 120.192 120.400 -0.102 0.000 2.738 38 D HA 0.231 4.871 4.640 -0.000 0.000 0.308 38 D C 0.639 176.869 176.300 -0.116 0.000 1.311 38 D CA 0.037 53.995 54.000 -0.069 0.000 0.799 38 D CB 1.698 42.492 40.800 -0.009 0.000 1.332 38 D HN -0.124 nan 8.370 nan 0.000 0.441 39 T N -0.229 114.237 114.554 -0.146 0.000 2.684 39 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 39 T C 0.864 175.249 174.700 -0.525 0.000 1.036 39 T CA 1.548 63.413 62.100 -0.391 0.000 1.148 39 T CB -0.275 68.263 68.868 -0.549 0.000 0.863 39 T HN 0.379 nan 8.240 nan 0.000 0.436 40 Y N 1.276 121.630 120.300 0.089 0.000 2.734 40 Y HA 0.424 4.974 4.550 -0.000 0.000 0.278 40 Y C 0.187 176.173 175.900 0.143 0.000 1.108 40 Y CA -0.753 57.423 58.100 0.127 0.000 1.211 40 Y CB 0.091 38.611 38.460 0.100 0.000 1.182 40 Y HN -0.011 nan 8.280 nan 0.000 0.547 41 T N -0.127 114.543 114.554 0.194 0.000 2.886 41 T HA 0.732 5.082 4.350 -0.000 0.000 0.292 41 T C 0.163 174.957 174.700 0.156 0.000 1.012 41 T CA -0.827 61.377 62.100 0.173 0.000 0.982 41 T CB 1.922 70.848 68.868 0.098 0.000 1.018 41 T HN 0.384 nan 8.240 nan 0.000 0.451 42 G N 1.413 110.355 108.800 0.237 0.000 2.533 42 G HA2 0.767 4.726 3.960 -0.000 0.000 0.304 42 G HA3 0.767 4.726 3.960 -0.000 0.000 0.304 42 G C -1.515 173.499 174.900 0.190 0.000 1.263 42 G CA -0.745 44.516 45.100 0.268 0.000 0.964 42 G HN 0.701 nan 8.290 nan 0.000 0.479 43 M N 1.471 121.187 119.600 0.194 0.000 2.386 43 M HA 0.509 4.989 4.480 -0.000 0.000 0.293 43 M C -0.426 176.003 176.300 0.215 0.000 1.120 43 M CA -0.635 54.763 55.300 0.163 0.000 0.909 43 M CB 2.441 35.102 32.600 0.101 0.000 1.661 43 M HN 0.721 nan 8.290 nan 0.000 0.452 44 T N 2.719 117.371 114.554 0.163 0.000 2.888 44 T HA 0.794 5.144 4.350 -0.000 0.000 0.284 44 T C -0.453 174.332 174.700 0.141 0.000 1.017 44 T CA -0.803 61.394 62.100 0.161 0.000 1.022 44 T CB 1.210 70.142 68.868 0.107 0.000 1.013 44 T HN 0.665 nan 8.240 nan 0.000 0.465 45 I N -0.167 120.499 120.570 0.160 0.000 2.509 45 I HA 0.928 5.098 4.170 -0.000 0.000 0.293 45 I C -0.527 175.646 176.117 0.094 0.000 1.020 45 I CA -1.442 59.927 61.300 0.113 0.000 1.088 45 I CB 1.747 39.819 38.000 0.121 0.000 1.267 45 I HN 0.968 nan 8.210 nan 0.000 0.430 46 A N 3.734 126.596 122.820 0.070 0.000 2.539 46 A HA 1.026 5.346 4.320 -0.000 0.000 0.296 46 A C 0.049 177.666 177.584 0.054 0.000 1.073 46 A CA -0.132 51.944 52.037 0.064 0.000 0.700 46 A CB 1.167 20.207 19.000 0.066 0.000 1.296 46 A HN 2.022 nan 8.150 nan 0.000 0.405 47 G N -0.794 108.037 108.800 0.052 0.000 2.416 47 G HA2 0.297 4.257 3.960 -0.000 0.000 0.203 47 G HA3 0.297 4.257 3.960 -0.000 0.000 0.203 47 G C -0.614 174.312 174.900 0.042 0.000 1.227 47 G CA -0.194 44.934 45.100 0.047 0.000 1.041 47 G HN 1.964 nan 8.290 nan 0.000 0.546 48 L N 0.960 122.207 121.223 0.040 0.000 2.477 48 L HA 0.452 4.792 4.340 -0.000 0.000 0.272 48 L C 1.864 178.751 176.870 0.029 0.000 1.157 48 L CA 0.569 55.429 54.840 0.033 0.000 0.889 48 L CB 1.266 43.345 42.059 0.032 0.000 1.158 48 L HN 0.693 nan 8.230 nan 0.000 0.473 49 V N 5.305 125.233 119.914 0.023 0.000 2.295 49 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 49 V C 2.167 178.259 176.094 -0.003 0.000 1.049 49 V CA 2.186 64.496 62.300 0.016 0.000 1.024 49 V CB -1.371 30.463 31.823 0.018 0.000 0.648 49 V HN 1.072 nan 8.190 nan 0.000 0.447 50 G N -0.144 108.654 108.800 -0.003 0.000 2.491 50 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 50 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 50 G C 1.249 176.139 174.900 -0.016 0.000 1.180 50 G CA 1.267 46.358 45.100 -0.015 0.000 0.774 50 G HN 0.500 nan 8.290 nan 0.000 0.562 51 D N 0.941 121.357 120.400 0.026 0.000 2.104 51 D HA -0.073 4.567 4.640 -0.000 0.000 0.194 51 D C 2.843 179.145 176.300 0.002 0.000 0.994 51 D CA 1.420 55.481 54.000 0.102 0.000 0.830 51 D CB -0.622 40.284 40.800 0.176 0.000 0.959 51 D HN 0.312 nan 8.370 nan 0.000 0.452 52 A N 0.716 123.519 122.820 -0.029 0.000 1.877 52 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 52 A C 2.138 179.611 177.584 -0.186 0.000 1.186 52 A CA 1.637 53.621 52.037 -0.089 0.000 0.620 52 A CB -0.652 18.331 19.000 -0.028 0.000 0.822 52 A HN 0.249 nan 8.150 nan 0.000 0.443 53 Q N -0.576 119.127 119.800 -0.161 0.000 2.079 53 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 53 Q C 2.177 178.005 176.000 -0.287 0.000 0.974 53 Q CA 1.494 57.159 55.803 -0.229 0.000 0.840 53 Q CB -0.374 28.283 28.738 -0.134 0.000 0.898 53 Q HN 0.489 nan 8.270 nan 0.000 0.430 54 V N 1.444 121.194 119.914 -0.274 0.000 2.255 54 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 54 V C 2.247 177.946 176.094 -0.658 0.000 1.051 54 V CA 1.699 63.733 62.300 -0.444 0.000 1.018 54 V CB -0.564 31.032 31.823 -0.379 0.000 0.641 54 V HN 0.372 nan 8.190 nan 0.000 0.445 55 L N -0.564 120.336 121.223 -0.539 0.000 2.083 55 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 55 L C 2.476 179.141 176.870 -0.343 0.000 1.083 55 L CA 1.143 55.685 54.840 -0.497 0.000 0.752 55 L CB -0.620 41.162 42.059 -0.462 0.000 0.899 55 L HN 0.225 nan 8.230 nan 0.000 0.433 56 V N -0.098 119.588 119.914 -0.381 0.000 2.287 56 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 56 V C 2.631 178.551 176.094 -0.290 0.000 1.053 56 V CA 1.823 63.870 62.300 -0.422 0.000 1.027 56 V CB -0.620 30.712 31.823 -0.818 0.000 0.646 56 V HN 0.440 nan 8.190 nan 0.000 0.447 57 R N -1.226 119.115 120.500 -0.265 0.000 2.073 57 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 57 R C 2.357 178.680 176.300 0.039 0.000 1.134 57 R CA 1.944 57.971 56.100 -0.121 0.000 0.952 57 R CB -0.556 29.680 30.300 -0.107 0.000 0.850 57 R HN 0.578 nan 8.270 nan 0.000 0.433 58 Y N 0.093 120.319 120.300 -0.123 0.000 2.128 58 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 58 Y C 2.643 178.480 175.900 -0.106 0.000 1.154 58 Y CA 0.305 58.343 58.100 -0.103 0.000 1.149 58 Y CB -0.100 38.290 38.460 -0.116 0.000 0.976 58 Y HN 0.028 nan 8.280 nan 0.000 0.505 59 M N 0.369 119.992 119.600 0.038 0.000 2.132 59 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 59 M C 1.892 178.172 176.300 -0.033 0.000 1.065 59 M CA 1.471 56.755 55.300 -0.027 0.000 1.122 59 M CB -0.989 31.567 32.600 -0.072 0.000 1.365 59 M HN 0.171 nan 8.290 nan 0.000 0.411 60 K N 0.157 120.530 120.400 -0.045 0.000 2.044 60 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 60 K C 2.118 178.709 176.600 -0.014 0.000 1.049 60 K CA 1.739 58.002 56.287 -0.039 0.000 0.927 60 K CB -0.308 32.162 32.500 -0.049 0.000 0.713 60 K HN 0.312 nan 8.250 nan 0.000 0.443 61 A N 1.440 124.263 122.820 0.004 0.000 1.858 61 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 61 A C 2.126 179.712 177.584 0.004 0.000 1.190 61 A CA 1.507 53.548 52.037 0.007 0.000 0.617 61 A CB -0.414 18.596 19.000 0.017 0.000 0.827 61 A HN 0.185 nan 8.150 nan 0.000 0.443 62 E N 0.058 120.257 120.200 -0.001 0.000 2.150 62 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 62 E C 1.982 178.600 176.600 0.029 0.000 0.985 62 E CA 0.837 57.237 56.400 0.001 0.000 0.814 62 E CB -0.249 29.436 29.700 -0.025 0.000 0.752 62 E HN 0.651 nan 8.360 nan 0.000 0.466 63 L N -0.017 121.209 121.223 0.005 0.000 2.131 63 L HA -0.043 4.297 4.340 -0.000 0.000 0.206 63 L C 2.562 179.470 176.870 0.063 0.000 1.087 63 L CA 0.854 55.703 54.840 0.015 0.000 0.767 63 L CB -0.365 41.675 42.059 -0.031 0.000 0.917 63 L HN 0.144 nan 8.230 nan 0.000 0.441 64 E N 0.693 120.913 120.200 0.033 0.000 2.051 64 E HA -0.274 4.076 4.350 -0.000 0.000 0.192 64 E C 2.224 178.853 176.600 0.048 0.000 0.991 64 E CA 1.163 57.582 56.400 0.031 0.000 0.799 64 E CB 0.041 29.746 29.700 0.008 0.000 0.748 64 E HN 0.218 nan 8.360 nan 0.000 0.449 65 L N 0.351 121.603 121.223 0.048 0.000 2.012 65 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 65 L C 2.200 179.111 176.870 0.068 0.000 1.073 65 L CA 1.932 56.797 54.840 0.041 0.000 0.748 65 L CB -1.006 41.070 42.059 0.029 0.000 0.891 65 L HN 0.284 nan 8.230 nan 0.000 0.431 66 Y N 0.338 120.626 120.300 -0.020 0.000 2.165 66 Y HA -0.319 4.231 4.550 -0.000 0.000 0.286 66 Y C 2.943 178.839 175.900 -0.007 0.000 1.155 66 Y CA 2.381 60.472 58.100 -0.016 0.000 1.164 66 Y CB -0.197 38.253 38.460 -0.018 0.000 0.978 66 Y HN 0.228 nan 8.280 nan 0.000 0.513 67 R N 0.019 120.642 120.500 0.206 0.000 2.081 67 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 67 R C 2.090 178.407 176.300 0.029 0.000 1.131 67 R CA 1.813 57.990 56.100 0.129 0.000 0.960 67 R CB -0.407 29.962 30.300 0.113 0.000 0.856 67 R HN 0.455 nan 8.270 nan 0.000 0.436 68 L N 0.194 121.423 121.223 0.011 0.000 2.093 68 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 68 L C 2.503 179.346 176.870 -0.047 0.000 1.085 68 L CA 1.331 56.164 54.840 -0.012 0.000 0.755 68 L CB -0.376 41.678 42.059 -0.008 0.000 0.904 68 L HN 0.297 nan 8.230 nan 0.000 0.435 69 Q N -0.390 119.360 119.800 -0.084 0.000 2.172 69 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 69 Q C 2.119 178.017 176.000 -0.171 0.000 0.964 69 Q CA 1.135 56.861 55.803 -0.128 0.000 0.855 69 Q CB 0.126 28.764 28.738 -0.167 0.000 0.918 69 Q HN 0.263 nan 8.270 nan 0.000 0.444 70 R N -0.352 120.010 120.500 -0.229 0.000 2.282 70 R HA 0.182 4.522 4.340 -0.000 0.000 0.195 70 R C 0.147 176.395 176.300 -0.086 0.000 0.909 70 R CA 0.200 56.170 56.100 -0.217 0.000 1.039 70 R CB 0.430 30.504 30.300 -0.377 0.000 1.015 70 R HN 0.090 nan 8.270 nan 0.000 0.513 71 R N -1.284 119.190 120.500 -0.044 0.000 4.000 71 R HA -0.145 4.195 4.340 -0.000 0.000 0.362 71 R C -0.461 175.860 176.300 0.035 0.000 1.183 71 R CA 1.028 57.129 56.100 0.001 0.000 1.011 71 R CB -2.703 27.594 30.300 -0.005 0.000 1.501 71 R HN 0.230 nan 8.270 nan 0.000 0.553 72 V N -2.765 117.183 119.914 0.057 0.000 2.962 72 V HA 0.540 4.660 4.120 -0.000 0.000 0.313 72 V C -0.006 176.197 176.094 0.181 0.000 1.099 72 V CA -1.240 61.124 62.300 0.108 0.000 0.971 72 V CB 2.256 34.138 31.823 0.098 0.000 1.028 72 V HN 0.184 nan 8.190 nan 0.000 0.430 73 N N 2.669 121.478 118.700 0.181 0.000 2.479 73 N HA 0.337 5.077 4.740 -0.000 0.000 0.257 73 N C -0.048 175.568 175.510 0.177 0.000 1.232 73 N CA -0.162 53.002 53.050 0.190 0.000 0.920 73 N CB 0.617 39.223 38.487 0.197 0.000 1.105 73 N HN 0.919 nan 8.380 nan 0.000 0.444 74 M N 2.516 122.151 119.600 0.059 0.000 2.252 74 M HA 0.106 4.585 4.480 -0.000 0.000 0.348 74 M C -2.176 174.067 176.300 -0.096 0.000 1.334 74 M CA -1.039 54.119 55.300 -0.237 0.000 1.071 74 M CB 0.530 32.776 32.600 -0.591 0.000 1.763 74 M HN 0.310 nan 8.290 nan 0.000 0.452 75 P HA -0.051 nan 4.420 nan 0.000 0.267 75 P C 0.564 177.803 177.300 -0.101 0.000 1.200 75 P CA -0.240 62.834 63.100 -0.044 0.000 0.772 75 P CB 0.359 32.031 31.700 -0.046 0.000 0.855 76 I N 2.126 122.672 120.570 -0.040 0.000 2.226 76 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 76 I C 2.027 177.959 176.117 -0.309 0.000 1.100 76 I CA 1.721 62.990 61.300 -0.052 0.000 1.374 76 I CB -1.323 36.781 38.000 0.173 0.000 1.057 76 I HN 0.565 nan 8.210 nan 0.000 0.413 77 E N 0.979 120.966 120.200 -0.356 0.000 2.160 77 E HA -0.198 4.151 4.350 -0.000 0.000 0.195 77 E C 2.271 178.593 176.600 -0.464 0.000 0.991 77 E CA 1.292 57.337 56.400 -0.591 0.000 0.810 77 E CB 0.096 29.660 29.700 -0.226 0.000 0.742 77 E HN 0.464 nan 8.360 nan 0.000 0.466 78 A N 0.194 122.832 122.820 -0.303 0.000 1.930 78 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 78 A C 2.347 179.753 177.584 -0.297 0.000 1.175 78 A CA 1.231 53.111 52.037 -0.263 0.000 0.627 78 A CB -0.471 18.383 19.000 -0.243 0.000 0.815 78 A HN 0.210 nan 8.150 nan 0.000 0.443 79 V N -0.064 119.664 119.914 -0.309 0.000 2.343 79 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 79 V C 3.039 178.965 176.094 -0.280 0.000 1.051 79 V CA 1.937 64.080 62.300 -0.263 0.000 1.036 79 V CB -1.261 30.444 31.823 -0.197 0.000 0.654 79 V HN 0.600 nan 8.190 nan 0.000 0.451 80 A N -0.143 122.414 122.820 -0.437 0.000 1.933 80 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 80 A C 2.391 179.789 177.584 -0.310 0.000 1.175 80 A CA 2.409 54.167 52.037 -0.464 0.000 0.628 80 A CB -0.918 17.470 19.000 -1.020 0.000 0.814 80 A HN 0.511 nan 8.150 nan 0.000 0.444 81 T N 0.062 114.432 114.554 -0.306 0.000 2.821 81 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 81 T C 1.816 176.435 174.700 -0.134 0.000 1.046 81 T CA 1.383 63.372 62.100 -0.184 0.000 1.139 81 T CB -0.324 68.447 68.868 -0.161 0.000 0.871 81 T HN 0.307 nan 8.240 nan 0.000 0.454 82 L N 0.988 122.121 121.223 -0.150 0.000 2.017 82 L HA 0.055 4.395 4.340 -0.000 0.000 0.208 82 L C 2.171 178.985 176.870 -0.093 0.000 1.073 82 L CA 1.597 56.369 54.840 -0.112 0.000 0.745 82 L CB -0.748 41.233 42.059 -0.130 0.000 0.894 82 L HN 0.214 nan 8.230 nan 0.000 0.432 83 L N -1.339 119.818 121.223 -0.111 0.000 2.046 83 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 83 L C 2.684 179.516 176.870 -0.063 0.000 1.077 83 L CA 1.424 56.209 54.840 -0.092 0.000 0.747 83 L CB -0.696 41.303 42.059 -0.101 0.000 0.896 83 L HN 0.328 nan 8.230 nan 0.000 0.432 84 S N 0.005 115.664 115.700 -0.068 0.000 2.359 84 S HA -0.222 4.248 4.470 -0.000 0.000 0.222 84 S C 1.853 176.436 174.600 -0.028 0.000 1.038 84 S CA 1.831 60.005 58.200 -0.044 0.000 1.051 84 S CB -0.233 62.934 63.200 -0.054 0.000 0.944 84 S HN 0.461 nan 8.310 nan 0.000 0.433 85 N N 0.790 119.470 118.700 -0.033 0.000 2.120 85 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 85 N C 1.812 177.325 175.510 0.006 0.000 1.024 85 N CA 1.331 54.371 53.050 -0.016 0.000 0.852 85 N CB -0.441 38.032 38.487 -0.022 0.000 1.003 85 N HN 0.479 nan 8.380 nan 0.000 0.424 86 M N -0.067 119.538 119.600 0.009 0.000 2.117 86 M HA -0.117 4.362 4.480 -0.000 0.000 0.262 86 M C 1.607 177.979 176.300 0.119 0.000 1.065 86 M CA 1.177 56.511 55.300 0.057 0.000 1.114 86 M CB -0.129 32.492 32.600 0.035 0.000 1.361 86 M HN 0.022 nan 8.290 nan 0.000 0.408 87 L N 0.185 121.459 121.223 0.086 0.000 2.131 87 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 87 L C 2.182 179.095 176.870 0.072 0.000 1.087 87 L CA 1.552 56.477 54.840 0.141 0.000 0.767 87 L CB -1.220 40.886 42.059 0.078 0.000 0.917 87 L HN 0.408 nan 8.230 nan 0.000 0.441 88 N N -0.383 118.330 118.700 0.021 0.000 2.188 88 N HA -0.216 4.524 4.740 -0.000 0.000 0.184 88 N C 1.830 177.326 175.510 -0.024 0.000 1.018 88 N CA 0.941 53.977 53.050 -0.022 0.000 0.858 88 N CB 0.181 38.652 38.487 -0.027 0.000 0.989 88 N HN 0.419 nan 8.380 nan 0.000 0.426 89 Q N 0.051 119.858 119.800 0.012 0.000 2.152 89 Q HA -0.126 4.214 4.340 -0.000 0.000 0.206 89 Q C 1.358 177.368 176.000 0.017 0.000 0.985 89 Q CA 1.609 57.424 55.803 0.020 0.000 0.863 89 Q CB 0.153 28.914 28.738 0.039 0.000 0.904 89 Q HN 0.395 nan 8.270 nan 0.000 0.422 90 V N -1.749 118.177 119.914 0.021 0.000 2.933 90 V HA 0.164 4.284 4.120 -0.000 0.000 0.374 90 V C 1.100 177.161 176.094 -0.055 0.000 1.321 90 V CA -0.090 62.204 62.300 -0.010 0.000 1.290 90 V CB -0.077 31.721 31.823 -0.041 0.000 1.346 90 V HN 0.252 nan 8.190 nan 0.000 0.560 91 K N -0.055 120.270 120.400 -0.126 0.000 2.147 91 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 91 K C 1.463 177.901 176.600 -0.270 0.000 1.049 91 K CA 1.950 58.094 56.287 -0.239 0.000 0.936 91 K CB -0.560 31.706 32.500 -0.390 0.000 0.722 91 K HN 0.569 nan 8.250 nan 0.000 0.446 92 Y N 0.346 120.640 120.300 -0.010 0.000 2.544 92 Y HA 0.189 4.739 4.550 -0.000 0.000 0.286 92 Y C 1.095 176.977 175.900 -0.030 0.000 1.141 92 Y CA 0.043 58.133 58.100 -0.016 0.000 1.299 92 Y CB 0.374 38.827 38.460 -0.012 0.000 1.030 92 Y HN -0.030 nan 8.280 nan 0.000 0.543 93 M N 1.399 121.029 119.600 0.049 0.000 3.287 93 M HA 0.242 4.722 4.480 -0.000 0.000 0.336 93 M C -2.731 173.504 176.300 -0.109 0.000 1.573 93 M CA -1.576 53.712 55.300 -0.019 0.000 0.609 93 M CB 1.186 33.770 32.600 -0.027 0.000 1.421 93 M HN -0.190 nan 8.290 nan 0.000 0.476 94 P HA 0.121 nan 4.420 nan 0.000 0.276 94 P C -1.189 176.028 177.300 -0.140 0.000 1.252 94 P CA -0.123 62.922 63.100 -0.093 0.000 0.802 94 P CB 0.551 32.235 31.700 -0.026 0.000 1.035 95 Y N 0.602 120.894 120.300 -0.012 0.000 2.587 95 Y HA 0.137 4.687 4.550 -0.000 0.000 0.344 95 Y C 1.520 177.410 175.900 -0.016 0.000 1.061 95 Y CA 0.099 58.188 58.100 -0.019 0.000 1.370 95 Y CB -0.092 38.352 38.460 -0.026 0.000 1.163 95 Y HN 0.109 nan 8.280 nan 0.000 0.527 96 M N 6.102 125.767 119.600 0.108 0.000 3.436 96 M HA 0.235 4.715 4.480 -0.000 0.000 0.240 96 M C -0.776 175.566 176.300 0.070 0.000 1.469 96 M CA -0.199 55.141 55.300 0.067 0.000 1.622 96 M CB -0.465 32.158 32.600 0.038 0.000 1.098 96 M HN 0.465 nan 8.290 nan 0.000 0.568 97 V N -1.043 118.916 119.914 0.075 0.000 3.130 97 V HA 0.617 4.737 4.120 -0.000 0.000 0.310 97 V C -1.109 175.013 176.094 0.047 0.000 1.158 97 V CA -0.948 61.385 62.300 0.056 0.000 1.029 97 V CB 2.335 34.183 31.823 0.041 0.000 1.057 97 V HN 0.506 nan 8.190 nan 0.000 0.436 98 Q N 1.591 121.418 119.800 0.045 0.000 2.330 98 Q HA 0.731 5.071 4.340 -0.000 0.000 0.269 98 Q C -1.590 174.439 176.000 0.047 0.000 1.022 98 Q CA -0.561 55.270 55.803 0.048 0.000 0.796 98 Q CB 2.541 31.314 28.738 0.058 0.000 1.271 98 Q HN 0.749 nan 8.270 nan 0.000 0.450 99 L N 3.322 124.571 121.223 0.044 0.000 2.346 99 L HA 0.582 4.922 4.340 -0.000 0.000 0.276 99 L C -0.792 176.121 176.870 0.071 0.000 1.006 99 L CA -0.753 54.114 54.840 0.045 0.000 0.817 99 L CB 1.477 43.542 42.059 0.011 0.000 1.272 99 L HN 0.393 nan 8.230 nan 0.000 0.421 100 L N 3.570 124.844 121.223 0.085 0.000 2.307 100 L HA 0.611 4.951 4.340 -0.000 0.000 0.284 100 L C -0.726 176.214 176.870 0.117 0.000 1.023 100 L CA -0.812 54.093 54.840 0.107 0.000 0.810 100 L CB 2.232 44.351 42.059 0.100 0.000 1.231 100 L HN 0.280 nan 8.230 nan 0.000 0.423 101 V N 2.171 122.175 119.914 0.150 0.000 2.444 101 V HA 0.708 4.828 4.120 -0.000 0.000 0.294 101 V C 0.242 176.466 176.094 0.218 0.000 1.022 101 V CA -0.399 61.992 62.300 0.151 0.000 0.850 101 V CB 1.703 33.583 31.823 0.095 0.000 0.992 101 V HN 0.887 nan 8.190 nan 0.000 0.426 102 G N 2.367 111.284 108.800 0.195 0.000 2.571 102 G HA2 0.866 4.826 3.960 -0.000 0.000 0.304 102 G HA3 0.866 4.826 3.960 -0.000 0.000 0.304 102 G C -0.409 174.620 174.900 0.215 0.000 1.314 102 G CA -0.189 45.035 45.100 0.207 0.000 0.975 102 G HN 1.178 nan 8.290 nan 0.000 0.485 103 G N -0.346 108.591 108.800 0.229 0.000 2.349 103 G HA2 0.464 4.424 3.960 -0.000 0.000 0.294 103 G HA3 0.464 4.424 3.960 -0.000 0.000 0.294 103 G C -1.724 173.304 174.900 0.213 0.000 1.380 103 G CA -0.766 44.473 45.100 0.231 0.000 0.811 103 G HN 0.624 nan 8.290 nan 0.000 0.519 104 I N 1.804 122.493 120.570 0.199 0.000 2.406 104 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 104 I C -0.200 175.965 176.117 0.081 0.000 0.999 104 I CA -0.548 60.811 61.300 0.098 0.000 1.124 104 I CB 1.244 39.242 38.000 -0.005 0.000 1.289 104 I HN 0.837 nan 8.210 nan 0.000 0.441 105 D N 3.086 123.551 120.400 0.108 0.000 3.435 105 D HA 0.048 4.688 4.640 -0.000 0.000 0.209 105 D C 1.400 177.706 176.300 0.010 0.000 1.157 105 D CA 0.412 54.450 54.000 0.065 0.000 1.322 105 D CB -0.406 40.472 40.800 0.131 0.000 0.924 105 D HN 0.453 nan 8.370 nan 0.000 0.180 106 T N -2.498 112.090 114.554 0.057 0.000 3.085 106 T HA 0.466 4.816 4.350 -0.000 0.000 0.263 106 T C 0.673 175.372 174.700 -0.003 0.000 1.127 106 T CA 0.399 62.512 62.100 0.022 0.000 1.103 106 T CB -0.365 68.529 68.868 0.045 0.000 0.921 106 T HN 0.615 nan 8.240 nan 0.000 0.510 107 A N 1.080 123.889 122.820 -0.019 0.000 2.602 107 A HA 0.762 5.082 4.320 -0.000 0.000 0.290 107 A C -3.217 174.173 177.584 -0.323 0.000 1.114 107 A CA -1.993 49.944 52.037 -0.168 0.000 0.683 107 A CB 0.906 19.781 19.000 -0.208 0.000 1.281 107 A HN 0.115 nan 8.150 nan 0.000 0.416 108 P HA 0.528 nan 4.420 nan 0.000 0.277 108 P C -1.136 175.854 177.300 -0.518 0.000 1.240 108 P CA 0.258 63.207 63.100 -0.252 0.000 0.798 108 P CB 0.491 32.121 31.700 -0.116 0.000 0.979 109 H N -0.736 118.372 119.070 0.062 0.000 3.046 109 H HA 0.439 4.995 4.556 -0.000 0.000 0.363 109 H C -1.228 174.128 175.328 0.047 0.000 1.203 109 H CA -0.612 55.455 56.048 0.033 0.000 1.169 109 H CB 1.797 31.659 29.762 0.165 0.000 1.851 109 H HN 0.070 nan 8.280 nan 0.000 0.546 110 V N 3.353 123.295 119.914 0.047 0.000 2.638 110 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 110 V C -0.937 175.078 176.094 -0.131 0.000 1.052 110 V CA -0.576 61.754 62.300 0.049 0.000 0.885 110 V CB 1.747 33.583 31.823 0.022 0.000 0.999 110 V HN 0.490 nan 8.190 nan 0.000 0.424 111 F N 1.957 121.939 119.950 0.054 0.000 2.551 111 F HA 0.650 5.177 4.527 -0.000 0.000 0.316 111 F C 0.343 176.161 175.800 0.029 0.000 1.089 111 F CA -0.457 57.560 58.000 0.028 0.000 0.915 111 F CB 2.381 41.386 39.000 0.007 0.000 1.186 111 F HN 0.390 nan 8.300 nan 0.000 0.456 112 S N 3.395 119.220 115.700 0.208 0.000 2.498 112 S HA 0.797 5.267 4.470 -0.000 0.000 0.317 112 S C -1.024 173.651 174.600 0.124 0.000 1.090 112 S CA -0.374 57.909 58.200 0.137 0.000 1.089 112 S CB 0.203 63.464 63.200 0.100 0.000 0.997 112 S HN 0.421 nan 8.310 nan 0.000 0.470 113 I N 4.396 125.021 120.570 0.091 0.000 2.474 113 I HA 0.443 4.613 4.170 -0.000 0.000 0.294 113 I C -0.166 175.977 176.117 0.042 0.000 1.005 113 I CA -0.634 60.700 61.300 0.057 0.000 1.113 113 I CB 2.065 40.081 38.000 0.027 0.000 1.289 113 I HN 0.669 nan 8.210 nan 0.000 0.436 114 D N 4.334 124.754 120.400 0.033 0.000 2.549 114 D HA 0.526 5.166 4.640 -0.000 0.000 0.270 114 D C 0.824 177.140 176.300 0.026 0.000 1.181 114 D CA -0.689 53.328 54.000 0.029 0.000 1.070 114 D CB 0.904 41.717 40.800 0.022 0.000 1.154 114 D HN 0.472 nan 8.370 nan 0.000 0.602 115 A N -0.734 122.103 122.820 0.028 0.000 2.119 115 A HA 0.267 4.587 4.320 -0.000 0.000 0.217 115 A C 1.783 179.380 177.584 0.021 0.000 1.153 115 A CA 1.350 53.411 52.037 0.040 0.000 0.692 115 A CB -0.915 18.108 19.000 0.038 0.000 0.799 115 A HN 0.645 nan 8.150 nan 0.000 0.458 116 A N -2.041 120.776 122.820 -0.005 0.000 2.387 116 A HA 0.465 4.785 4.320 -0.000 0.000 0.234 116 A C 1.585 179.153 177.584 -0.026 0.000 1.253 116 A CA 0.967 52.981 52.037 -0.038 0.000 0.894 116 A CB -0.601 18.364 19.000 -0.058 0.000 0.963 116 A HN 1.717 nan 8.150 nan 0.000 0.508 117 G N -1.309 107.489 108.800 -0.004 0.000 2.157 117 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.248 117 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.248 117 G C 0.698 175.595 174.900 -0.004 0.000 0.979 117 G CA 0.112 45.209 45.100 -0.005 0.000 0.650 117 G HN 1.439 nan 8.290 nan 0.000 0.529 118 G N 0.118 108.919 108.800 0.001 0.000 2.354 118 G HA2 0.525 4.485 3.960 -0.000 0.000 0.266 118 G HA3 0.525 4.485 3.960 -0.000 0.000 0.266 118 G C 0.120 175.038 174.900 0.030 0.000 1.242 118 G CA 1.074 46.180 45.100 0.011 0.000 0.923 118 G HN 1.274 nan 8.290 nan 0.000 0.476 119 S N 1.482 117.209 115.700 0.046 0.000 2.561 119 S HA 0.648 5.118 4.470 -0.000 0.000 0.303 119 S C -0.598 174.089 174.600 0.145 0.000 1.110 119 S CA -0.619 57.639 58.200 0.098 0.000 1.034 119 S CB 1.399 64.639 63.200 0.067 0.000 1.010 119 S HN 0.542 nan 8.310 nan 0.000 0.482 120 V N 4.515 124.525 119.914 0.160 0.000 2.709 120 V HA 0.514 4.634 4.120 -0.000 0.000 0.308 120 V C 0.014 176.118 176.094 0.017 0.000 1.062 120 V CA -0.900 61.457 62.300 0.095 0.000 0.901 120 V CB 1.749 33.585 31.823 0.022 0.000 1.003 120 V HN 0.945 nan 8.190 nan 0.000 0.425 121 E N 2.667 122.763 120.200 -0.173 0.000 2.349 121 E HA 0.439 4.789 4.350 -0.000 0.000 0.265 121 E C -1.261 175.154 176.600 -0.309 0.000 1.064 121 E CA -0.253 55.797 56.400 -0.584 0.000 0.886 121 E CB 1.203 30.399 29.700 -0.840 0.000 1.036 121 E HN 0.775 nan 8.360 nan 0.000 0.413 122 D N 1.735 121.955 120.400 -0.300 0.000 2.622 122 D HA 0.087 4.727 4.640 -0.000 0.000 0.255 122 D C 0.723 176.897 176.300 -0.211 0.000 1.246 122 D CA -0.488 53.377 54.000 -0.224 0.000 0.795 122 D CB 1.137 41.822 40.800 -0.191 0.000 1.369 122 D HN 0.525 nan 8.370 nan 0.000 0.425 123 I N -0.708 119.714 120.570 -0.246 0.000 2.546 123 I HA 0.095 4.265 4.170 -0.000 0.000 0.255 123 I C 0.152 176.171 176.117 -0.163 0.000 1.163 123 I CA 0.735 61.928 61.300 -0.179 0.000 1.457 123 I CB -0.179 37.739 38.000 -0.137 0.000 1.092 123 I HN 0.290 nan 8.210 nan 0.000 0.434 124 Y N 0.037 120.189 120.300 -0.247 0.000 2.625 124 Y HA 0.883 5.433 4.550 -0.000 0.000 0.338 124 Y C -0.951 174.856 175.900 -0.155 0.000 1.123 124 Y CA -1.536 56.411 58.100 -0.255 0.000 1.046 124 Y CB 0.720 38.908 38.460 -0.453 0.000 1.299 124 Y HN 0.070 nan 8.280 nan 0.000 0.464 125 A N 1.051 123.927 122.820 0.094 0.000 2.604 125 A HA 0.774 5.094 4.320 -0.000 0.000 0.295 125 A C -1.481 176.068 177.584 -0.059 0.000 1.067 125 A CA -0.250 51.831 52.037 0.074 0.000 0.683 125 A CB 1.601 20.656 19.000 0.092 0.000 1.281 125 A HN 1.163 nan 8.150 nan 0.000 0.407 126 S N -0.405 115.251 115.700 -0.074 0.000 2.569 126 S HA 0.910 5.380 4.470 -0.000 0.000 0.280 126 S C -0.405 174.284 174.600 0.149 0.000 1.111 126 S CA 0.353 58.517 58.200 -0.060 0.000 0.887 126 S CB 1.676 64.701 63.200 -0.291 0.000 1.095 126 S HN 2.013 nan 8.310 nan 0.000 0.476 127 T N -0.095 114.521 114.554 0.103 0.000 2.883 127 T HA 0.895 5.245 4.350 -0.000 0.000 0.296 127 T C 0.285 175.043 174.700 0.096 0.000 1.117 127 T CA 0.029 62.198 62.100 0.114 0.000 1.006 127 T CB 0.809 69.734 68.868 0.094 0.000 1.191 127 T HN 2.015 nan 8.240 nan 0.000 0.508 128 G N 0.827 109.681 108.800 0.090 0.000 2.661 128 G HA2 0.016 3.976 3.960 -0.000 0.000 0.685 128 G HA3 0.016 3.976 3.960 -0.000 0.000 0.685 128 G C 0.718 175.673 174.900 0.092 0.000 1.298 128 G CA 0.427 45.577 45.100 0.084 0.000 0.855 128 G HN 1.935 nan 8.290 nan 0.000 0.560 129 S N -1.056 114.700 115.700 0.093 0.000 2.400 129 S HA 0.046 4.516 4.470 -0.000 0.000 0.232 129 S C 2.335 177.032 174.600 0.163 0.000 1.025 129 S CA 2.076 60.340 58.200 0.107 0.000 0.993 129 S CB -0.261 63.005 63.200 0.109 0.000 0.808 129 S HN 2.166 nan 8.310 nan 0.000 0.478 130 G N 1.259 110.176 108.800 0.196 0.000 2.985 130 G HA2 0.127 4.087 3.960 -0.000 0.000 0.209 130 G HA3 0.127 4.087 3.960 -0.000 0.000 0.209 130 G C 1.413 176.476 174.900 0.271 0.000 1.165 130 G CA 0.462 45.763 45.100 0.335 0.000 0.776 130 G HN 0.692 nan 8.290 nan 0.000 0.541 131 S N 1.424 117.218 115.700 0.157 0.000 2.402 131 S HA -0.022 4.448 4.470 -0.000 0.000 0.229 131 S C 0.035 174.757 174.600 0.203 0.000 1.021 131 S CA 0.883 59.186 58.200 0.171 0.000 0.974 131 S CB -0.831 62.499 63.200 0.218 0.000 0.800 131 S HN 0.262 nan 8.310 nan 0.000 0.484 132 P HA 0.039 nan 4.420 nan 0.000 0.218 132 P C 0.844 178.063 177.300 -0.134 0.000 1.149 132 P CA 0.833 63.859 63.100 -0.122 0.000 0.817 132 P CB -0.210 31.244 31.700 -0.410 0.000 0.785 133 F N -1.006 119.001 119.950 0.095 0.000 2.146 133 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 133 F C 2.358 178.183 175.800 0.041 0.000 1.096 133 F CA 0.922 58.956 58.000 0.058 0.000 1.275 133 F CB -1.775 37.245 39.000 0.034 0.000 1.008 133 F HN -0.279 nan 8.300 nan 0.000 0.480 134 V N -0.987 119.034 119.914 0.179 0.000 2.332 134 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 134 V C 2.095 178.157 176.094 -0.053 0.000 1.055 134 V CA 1.799 64.108 62.300 0.015 0.000 1.038 134 V CB -0.875 30.900 31.823 -0.079 0.000 0.651 134 V HN 0.278 nan 8.190 nan 0.000 0.450 135 Y N 1.261 121.568 120.300 0.012 0.000 2.274 135 Y HA -0.124 4.426 4.550 -0.000 0.000 0.290 135 Y C 2.454 178.361 175.900 0.013 0.000 1.145 135 Y CA 1.509 59.620 58.100 0.018 0.000 1.203 135 Y CB -1.015 37.463 38.460 0.030 0.000 0.984 135 Y HN 0.271 nan 8.280 nan 0.000 0.533 136 G N -0.548 108.344 108.800 0.153 0.000 2.480 136 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 136 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 136 G C 1.823 176.761 174.900 0.064 0.000 1.200 136 G CA 1.520 46.683 45.100 0.105 0.000 0.782 136 G HN 0.260 nan 8.290 nan 0.000 0.554 137 V N 1.156 121.094 119.914 0.041 0.000 2.287 137 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 137 V C 2.959 179.026 176.094 -0.045 0.000 1.053 137 V CA 1.711 64.013 62.300 0.002 0.000 1.027 137 V CB -0.568 31.250 31.823 -0.008 0.000 0.646 137 V HN 0.343 nan 8.190 nan 0.000 0.447 138 L N -0.603 120.538 121.223 -0.137 0.000 2.046 138 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 138 L C 2.761 179.553 176.870 -0.130 0.000 1.077 138 L CA 1.421 56.081 54.840 -0.299 0.000 0.747 138 L CB -0.759 40.807 42.059 -0.822 0.000 0.896 138 L HN 0.314 nan 8.230 nan 0.000 0.432 139 E N -0.250 119.964 120.200 0.022 0.000 2.097 139 E HA -0.241 4.108 4.350 -0.000 0.000 0.196 139 E C 2.382 179.044 176.600 0.104 0.000 1.000 139 E CA 1.725 58.210 56.400 0.142 0.000 0.804 139 E CB -0.166 29.627 29.700 0.155 0.000 0.740 139 E HN 0.331 nan 8.360 nan 0.000 0.454 140 S N -0.234 115.504 115.700 0.063 0.000 2.395 140 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 140 S C 1.647 176.273 174.600 0.044 0.000 1.027 140 S CA 0.975 59.206 58.200 0.051 0.000 0.965 140 S CB 0.174 63.396 63.200 0.037 0.000 0.812 140 S HN 0.208 nan 8.310 nan 0.000 0.482 141 Q N -1.278 118.542 119.800 0.034 0.000 2.214 141 Q HA 0.227 4.567 4.340 -0.000 0.000 0.229 141 Q C -0.621 175.392 176.000 0.022 0.000 0.835 141 Q CA -0.292 55.521 55.803 0.016 0.000 0.953 141 Q CB 0.641 29.377 28.738 -0.004 0.000 1.131 141 Q HN 0.670 nan 8.270 nan 0.000 0.501 142 Y N 1.135 121.388 120.300 -0.079 0.000 2.335 142 Y HA 0.313 4.863 4.550 -0.000 0.000 0.331 142 Y C -0.507 175.391 175.900 -0.003 0.000 1.094 142 Y CA -0.037 58.014 58.100 -0.080 0.000 1.253 142 Y CB 1.145 39.494 38.460 -0.186 0.000 1.203 142 Y HN -0.225 nan 8.280 nan 0.000 0.508 143 S N 4.136 119.399 115.700 -0.729 0.000 2.513 143 S HA 0.251 4.721 4.470 -0.000 0.000 0.299 143 S C 0.574 174.626 174.600 -0.913 0.000 1.087 143 S CA -0.689 57.158 58.200 -0.588 0.000 1.012 143 S CB 1.403 64.440 63.200 -0.272 0.000 1.044 143 S HN 0.954 nan 8.310 nan 0.000 0.485 144 E N 2.269 122.194 120.200 -0.458 0.000 2.160 144 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 144 E C 0.947 177.450 176.600 -0.162 0.000 0.991 144 E CA 1.157 57.442 56.400 -0.190 0.000 0.810 144 E CB 0.081 29.789 29.700 0.013 0.000 0.742 144 E HN 0.525 nan 8.360 nan 0.000 0.466 145 K N -0.119 120.184 120.400 -0.163 0.000 2.487 145 K HA 0.102 4.422 4.320 -0.000 0.000 0.192 145 K C 0.287 176.813 176.600 -0.122 0.000 1.027 145 K CA -0.133 56.089 56.287 -0.109 0.000 1.054 145 K CB 0.176 32.629 32.500 -0.079 0.000 0.824 145 K HN 0.107 nan 8.250 nan 0.000 0.510 146 M N 1.423 120.913 119.600 -0.183 0.000 2.250 146 M HA -0.036 4.444 4.480 -0.000 0.000 0.325 146 M C 0.826 177.072 176.300 -0.092 0.000 1.084 146 M CA 0.344 55.556 55.300 -0.147 0.000 1.161 146 M CB 0.649 33.132 32.600 -0.195 0.000 1.481 146 M HN 0.122 nan 8.290 nan 0.000 0.449 147 T N -0.731 113.782 114.554 -0.068 0.000 2.849 147 T HA 0.242 4.592 4.350 -0.000 0.000 0.284 147 T C 1.106 175.782 174.700 -0.040 0.000 1.004 147 T CA -1.135 60.937 62.100 -0.046 0.000 1.021 147 T CB 0.892 69.737 68.868 -0.038 0.000 1.013 147 T HN 0.430 nan 8.240 nan 0.000 0.527 148 V N 1.430 121.327 119.914 -0.029 0.000 2.324 148 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 148 V C 2.590 178.668 176.094 -0.027 0.000 1.060 148 V CA 2.259 64.545 62.300 -0.024 0.000 1.042 148 V CB -0.768 31.043 31.823 -0.020 0.000 0.650 148 V HN 0.923 nan 8.190 nan 0.000 0.450 149 D N -0.464 119.919 120.400 -0.028 0.000 2.117 149 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 149 D C 2.163 178.445 176.300 -0.031 0.000 0.987 149 D CA 1.447 55.430 54.000 -0.028 0.000 0.829 149 D CB -0.031 40.754 40.800 -0.025 0.000 0.961 149 D HN 0.609 nan 8.370 nan 0.000 0.460 150 E N 0.487 120.665 120.200 -0.037 0.000 2.077 150 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 150 E C 2.242 178.817 176.600 -0.042 0.000 0.989 150 E CA 0.852 57.226 56.400 -0.043 0.000 0.800 150 E CB -0.209 29.457 29.700 -0.057 0.000 0.746 150 E HN 0.229 nan 8.360 nan 0.000 0.452 151 G N 1.149 109.926 108.800 -0.038 0.000 2.459 151 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 151 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 151 G C 1.767 176.656 174.900 -0.019 0.000 1.183 151 G CA 0.980 46.069 45.100 -0.020 0.000 0.776 151 G HN 0.134 nan 8.290 nan 0.000 0.552 152 V N 1.394 121.294 119.914 -0.025 0.000 2.332 152 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 152 V C 2.579 178.656 176.094 -0.028 0.000 1.055 152 V CA 2.256 64.539 62.300 -0.028 0.000 1.038 152 V CB -0.464 31.340 31.823 -0.032 0.000 0.651 152 V HN 0.266 nan 8.190 nan 0.000 0.450 153 D N -0.302 120.082 120.400 -0.028 0.000 2.117 153 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 153 D C 1.937 178.220 176.300 -0.028 0.000 0.987 153 D CA 1.062 55.046 54.000 -0.027 0.000 0.829 153 D CB -0.314 40.469 40.800 -0.027 0.000 0.961 153 D HN 0.351 nan 8.370 nan 0.000 0.460 154 L N 0.883 122.088 121.223 -0.029 0.000 2.017 154 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 154 L C 2.365 179.213 176.870 -0.036 0.000 1.073 154 L CA 1.416 56.238 54.840 -0.030 0.000 0.745 154 L CB -0.643 41.402 42.059 -0.023 0.000 0.894 154 L HN 0.074 nan 8.230 nan 0.000 0.432 155 V N -2.734 117.160 119.914 -0.035 0.000 2.515 155 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 155 V C 2.410 178.483 176.094 -0.036 0.000 1.058 155 V CA 1.766 64.041 62.300 -0.042 0.000 1.064 155 V CB -0.935 30.865 31.823 -0.038 0.000 0.675 155 V HN 0.423 nan 8.190 nan 0.000 0.461 156 I N 0.082 120.633 120.570 -0.031 0.000 2.226 156 I HA -0.176 3.993 4.170 -0.000 0.000 0.245 156 I C 3.111 179.213 176.117 -0.025 0.000 1.100 156 I CA 1.834 63.117 61.300 -0.027 0.000 1.374 156 I CB -0.423 37.562 38.000 -0.026 0.000 1.057 156 I HN 0.218 nan 8.210 nan 0.000 0.413 157 R N 0.712 121.197 120.500 -0.026 0.000 2.070 157 R HA -0.144 4.196 4.340 -0.000 0.000 0.233 157 R C 2.479 178.767 176.300 -0.020 0.000 1.137 157 R CA 1.582 57.669 56.100 -0.022 0.000 0.945 157 R CB -0.675 29.612 30.300 -0.022 0.000 0.845 157 R HN 0.368 nan 8.270 nan 0.000 0.430 158 A N 1.515 124.318 122.820 -0.027 0.000 1.873 158 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 158 A C 2.206 179.787 177.584 -0.006 0.000 1.193 158 A CA 1.542 53.565 52.037 -0.024 0.000 0.629 158 A CB -0.624 18.338 19.000 -0.063 0.000 0.826 158 A HN 0.223 nan 8.150 nan 0.000 0.447 159 I N -0.306 120.255 120.570 -0.015 0.000 2.394 159 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 159 I C 2.540 178.649 176.117 -0.013 0.000 1.136 159 I CA 1.139 62.436 61.300 -0.006 0.000 1.425 159 I CB -0.154 37.839 38.000 -0.011 0.000 1.079 159 I HN 0.229 nan 8.210 nan 0.000 0.425 160 S N 0.823 116.511 115.700 -0.020 0.000 2.368 160 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 160 S C 2.302 176.876 174.600 -0.043 0.000 1.029 160 S CA 1.281 59.464 58.200 -0.029 0.000 0.988 160 S CB -0.311 62.873 63.200 -0.026 0.000 0.838 160 S HN 0.540 nan 8.310 nan 0.000 0.462 161 A N 1.798 124.598 122.820 -0.034 0.000 1.883 161 A HA 0.044 4.363 4.320 -0.000 0.000 0.217 161 A C 2.388 179.901 177.584 -0.118 0.000 1.186 161 A CA 1.832 53.839 52.037 -0.050 0.000 0.624 161 A CB -1.227 17.777 19.000 0.006 0.000 0.822 161 A HN 0.522 nan 8.150 nan 0.000 0.444 162 A N -0.283 122.510 122.820 -0.045 0.000 1.902 162 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 162 A C 2.091 179.589 177.584 -0.143 0.000 1.181 162 A CA 1.935 53.940 52.037 -0.053 0.000 0.623 162 A CB -0.474 18.597 19.000 0.118 0.000 0.818 162 A HN 0.559 nan 8.150 nan 0.000 0.443 163 K N -0.623 119.728 120.400 -0.082 0.000 2.103 163 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 163 K C 2.140 178.669 176.600 -0.117 0.000 1.048 163 K CA 1.378 57.620 56.287 -0.075 0.000 0.930 163 K CB -0.101 32.372 32.500 -0.044 0.000 0.716 163 K HN 0.409 nan 8.250 nan 0.000 0.444 164 Q N -0.023 119.685 119.800 -0.152 0.000 2.297 164 Q HA -0.047 4.293 4.340 -0.000 0.000 0.204 164 Q C 1.302 177.164 176.000 -0.230 0.000 0.962 164 Q CA 1.050 56.759 55.803 -0.157 0.000 0.879 164 Q CB 0.407 29.066 28.738 -0.132 0.000 0.947 164 Q HN 0.206 nan 8.270 nan 0.000 0.462 165 R N -0.298 119.955 120.500 -0.412 0.000 2.531 165 R HA 0.156 4.496 4.340 -0.000 0.000 0.316 165 R C -0.449 175.567 176.300 -0.474 0.000 0.955 165 R CA 0.014 55.769 56.100 -0.575 0.000 1.120 165 R CB 0.817 30.432 30.300 -1.143 0.000 1.361 165 R HN 0.036 nan 8.270 nan 0.000 0.534 166 D N 0.344 120.570 120.400 -0.289 0.000 2.505 166 D HA 0.085 4.725 4.640 -0.000 0.000 0.250 166 D C 0.843 177.137 176.300 -0.011 0.000 1.164 166 D CA -0.235 53.749 54.000 -0.027 0.000 0.870 166 D CB 1.543 42.416 40.800 0.121 0.000 1.160 166 D HN -0.056 nan 8.370 nan 0.000 0.549 167 S N 2.376 118.085 115.700 0.015 0.000 2.481 167 S HA -0.013 4.457 4.470 -0.000 0.000 0.231 167 S C 1.771 176.392 174.600 0.034 0.000 0.996 167 S CA 0.507 58.716 58.200 0.016 0.000 0.942 167 S CB 0.023 63.236 63.200 0.022 0.000 0.768 167 S HN 0.420 nan 8.310 nan 0.000 0.520 168 A N 0.803 123.653 122.820 0.051 0.000 2.208 168 A HA 0.432 4.751 4.320 -0.000 0.000 0.209 168 A C 0.986 178.601 177.584 0.051 0.000 1.161 168 A CA -0.017 52.053 52.037 0.056 0.000 0.782 168 A CB -0.165 18.875 19.000 0.067 0.000 0.816 168 A HN 0.436 nan 8.150 nan 0.000 0.477 169 S N -1.107 114.618 115.700 0.042 0.000 2.537 169 S HA 0.742 5.212 4.470 -0.000 0.000 0.301 169 S C 0.100 174.709 174.600 0.014 0.000 1.092 169 S CA 0.012 58.232 58.200 0.033 0.000 1.048 169 S CB 1.772 64.995 63.200 0.038 0.000 1.053 169 S HN 1.028 nan 8.310 nan 0.000 0.501 170 G N -0.152 108.656 108.800 0.013 0.000 2.322 170 G HA2 0.621 4.581 3.960 -0.000 0.000 0.295 170 G HA3 0.621 4.581 3.960 -0.000 0.000 0.295 170 G C -0.371 174.534 174.900 0.008 0.000 1.369 170 G CA 0.337 45.441 45.100 0.006 0.000 0.821 170 G HN 1.443 nan 8.290 nan 0.000 0.536 171 G N -1.081 107.721 108.800 0.004 0.000 2.610 171 G HA2 0.358 4.318 3.960 -0.000 0.000 0.304 171 G HA3 0.358 4.318 3.960 -0.000 0.000 0.304 171 G C -0.046 174.851 174.900 -0.004 0.000 1.309 171 G CA 0.053 45.155 45.100 0.004 0.000 0.906 171 G HN 1.540 nan 8.290 nan 0.000 0.521 172 M N 0.394 119.990 119.600 -0.006 0.000 2.239 172 M HA 0.408 4.888 4.480 -0.000 0.000 0.348 172 M C 0.945 177.235 176.300 -0.017 0.000 1.239 172 M CA -0.583 54.709 55.300 -0.012 0.000 1.114 172 M CB -0.209 32.383 32.600 -0.014 0.000 1.641 172 M HN 0.414 nan 8.290 nan 0.000 0.453 173 I N 3.238 123.796 120.570 -0.019 0.000 2.575 173 I HA 0.087 4.257 4.170 -0.000 0.000 0.285 173 I C 0.338 176.438 176.117 -0.029 0.000 1.085 173 I CA 0.024 61.310 61.300 -0.022 0.000 1.403 173 I CB 0.648 38.635 38.000 -0.022 0.000 1.409 173 I HN 0.447 nan 8.210 nan 0.000 0.557 174 D N 5.773 126.153 120.400 -0.034 0.000 2.549 174 D HA 0.458 5.098 4.640 -0.000 0.000 0.251 174 D C -1.332 174.941 176.300 -0.046 0.000 1.153 174 D CA -0.176 53.797 54.000 -0.044 0.000 0.861 174 D CB 2.101 42.868 40.800 -0.055 0.000 1.207 174 D HN 0.096 nan 8.370 nan 0.000 0.543 175 V N 1.675 121.556 119.914 -0.054 0.000 2.656 175 V HA 0.839 4.959 4.120 -0.000 0.000 0.307 175 V C -0.158 175.869 176.094 -0.111 0.000 1.051 175 V CA -0.850 61.409 62.300 -0.068 0.000 0.893 175 V CB 1.675 33.463 31.823 -0.059 0.000 0.999 175 V HN 0.691 nan 8.190 nan 0.000 0.426 176 A N 3.678 126.401 122.820 -0.162 0.000 2.371 176 A HA 0.914 5.234 4.320 -0.000 0.000 0.311 176 A C -1.049 176.368 177.584 -0.278 0.000 1.068 176 A CA -0.586 51.249 52.037 -0.337 0.000 0.744 176 A CB 1.832 20.454 19.000 -0.630 0.000 1.239 176 A HN 0.686 nan 8.150 nan 0.000 0.435 177 V N 2.963 122.713 119.914 -0.272 0.000 2.513 177 V HA 0.498 4.618 4.120 -0.000 0.000 0.299 177 V C -0.426 175.568 176.094 -0.166 0.000 1.035 177 V CA -0.264 61.940 62.300 -0.161 0.000 0.889 177 V CB 1.511 33.278 31.823 -0.092 0.000 0.988 177 V HN 0.723 nan 8.190 nan 0.000 0.440 178 I N 4.419 124.950 120.570 -0.064 0.000 2.410 178 I HA 0.542 4.712 4.170 -0.000 0.000 0.286 178 I C 0.022 176.187 176.117 0.082 0.000 1.009 178 I CA -0.183 61.140 61.300 0.038 0.000 1.111 178 I CB 2.013 40.082 38.000 0.115 0.000 1.262 178 I HN 0.770 nan 8.210 nan 0.000 0.443 179 T N 1.065 115.690 114.554 0.118 0.000 2.916 179 T HA 0.444 4.794 4.350 -0.000 0.000 0.292 179 T C 0.634 175.426 174.700 0.155 0.000 1.055 179 T CA -0.854 61.304 62.100 0.096 0.000 1.009 179 T CB 2.595 71.497 68.868 0.055 0.000 1.118 179 T HN 0.522 nan 8.240 nan 0.000 0.497 180 R N 0.967 121.485 120.500 0.029 0.000 2.091 180 R HA -0.024 4.316 4.340 -0.000 0.000 0.238 180 R C 2.288 178.636 176.300 0.080 0.000 1.136 180 R CA 1.723 57.780 56.100 -0.072 0.000 0.959 180 R CB -0.411 29.813 30.300 -0.127 0.000 0.856 180 R HN 0.714 nan 8.270 nan 0.000 0.437 181 K N -0.173 120.268 120.400 0.068 0.000 2.002 181 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 181 K C 0.443 177.109 176.600 0.110 0.000 1.048 181 K CA 1.988 58.319 56.287 0.074 0.000 0.930 181 K CB 0.015 32.540 32.500 0.042 0.000 0.714 181 K HN 0.308 nan 8.250 nan 0.000 0.438 182 D N -0.773 119.696 120.400 0.115 0.000 2.433 182 D HA 0.120 4.760 4.640 -0.000 0.000 0.211 182 D C 0.907 177.281 176.300 0.125 0.000 1.114 182 D CA 0.625 54.684 54.000 0.100 0.000 0.837 182 D CB 0.950 41.784 40.800 0.057 0.000 0.984 182 D HN 0.427 nan 8.370 nan 0.000 0.505 183 G N 1.730 110.668 108.800 0.229 0.000 2.562 183 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.250 183 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.250 183 G C -0.510 174.488 174.900 0.163 0.000 1.269 183 G CA -0.410 44.806 45.100 0.192 0.000 0.919 183 G HN 0.309 nan 8.290 nan 0.000 0.574 184 Y N 0.887 121.176 120.300 -0.018 0.000 2.539 184 Y HA 0.510 5.060 4.550 -0.000 0.000 0.352 184 Y C 0.444 176.341 175.900 -0.004 0.000 1.004 184 Y CA -0.334 57.767 58.100 0.003 0.000 1.278 184 Y CB 0.517 38.964 38.460 -0.021 0.000 1.136 184 Y HN 0.495 nan 8.280 nan 0.000 0.528 185 V N 7.147 126.982 119.914 -0.130 0.000 2.384 185 V HA 0.235 4.355 4.120 -0.000 0.000 0.287 185 V C -0.296 175.667 176.094 -0.218 0.000 1.020 185 V CA -1.021 61.233 62.300 -0.077 0.000 0.850 185 V CB 1.499 33.296 31.823 -0.043 0.000 0.987 185 V HN 0.661 nan 8.190 nan 0.000 0.436 186 Q N 4.289 124.038 119.800 -0.086 0.000 2.294 186 Q HA 0.420 4.760 4.340 -0.000 0.000 0.257 186 Q C -0.630 175.335 176.000 -0.058 0.000 0.955 186 Q CA -0.471 55.280 55.803 -0.086 0.000 0.936 186 Q CB 0.920 29.687 28.738 0.048 0.000 1.188 186 Q HN 0.655 nan 8.270 nan 0.000 0.420 187 L N 6.123 127.301 121.223 -0.075 0.000 2.485 187 L HA 0.148 4.488 4.340 -0.000 0.000 0.275 187 L C -1.911 174.939 176.870 -0.033 0.000 1.207 187 L CA -1.529 53.281 54.840 -0.049 0.000 0.855 187 L CB -0.189 41.839 42.059 -0.052 0.000 1.114 187 L HN 0.512 nan 8.230 nan 0.000 0.485 188 P HA 0.144 nan 4.420 nan 0.000 0.274 188 P C 0.539 177.828 177.300 -0.019 0.000 1.231 188 P CA -0.422 62.668 63.100 -0.017 0.000 0.790 188 P CB 0.642 32.334 31.700 -0.012 0.000 0.951 189 T N 0.121 114.665 114.554 -0.016 0.000 2.720 189 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 189 T C 0.890 175.582 174.700 -0.014 0.000 1.037 189 T CA 2.043 64.133 62.100 -0.016 0.000 1.144 189 T CB -0.933 67.927 68.868 -0.014 0.000 0.864 189 T HN 0.544 nan 8.240 nan 0.000 0.444 190 D N 1.513 121.906 120.400 -0.012 0.000 2.154 190 D HA -0.211 4.429 4.640 -0.000 0.000 0.190 190 D C 2.028 178.321 176.300 -0.013 0.000 1.003 190 D CA 1.359 55.353 54.000 -0.011 0.000 0.849 190 D CB -0.727 40.067 40.800 -0.009 0.000 0.942 190 D HN 0.449 nan 8.370 nan 0.000 0.446 191 Q N -0.127 119.664 119.800 -0.015 0.000 2.079 191 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 191 Q C 2.347 178.335 176.000 -0.019 0.000 0.974 191 Q CA 0.819 56.612 55.803 -0.017 0.000 0.840 191 Q CB -0.095 28.632 28.738 -0.019 0.000 0.898 191 Q HN 0.339 nan 8.270 nan 0.000 0.430 192 I N 0.581 121.138 120.570 -0.021 0.000 2.142 192 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 192 I C 2.225 178.331 176.117 -0.019 0.000 1.078 192 I CA 1.403 62.690 61.300 -0.022 0.000 1.343 192 I CB -0.252 37.733 38.000 -0.025 0.000 1.046 192 I HN 0.270 nan 8.210 nan 0.000 0.405 193 E N 0.257 120.447 120.200 -0.017 0.000 2.070 193 E HA -0.292 4.058 4.350 -0.000 0.000 0.197 193 E C 2.267 178.859 176.600 -0.014 0.000 1.004 193 E CA 1.871 58.263 56.400 -0.014 0.000 0.805 193 E CB -0.150 29.543 29.700 -0.012 0.000 0.744 193 E HN 0.392 nan 8.360 nan 0.000 0.451 194 S N 0.522 116.214 115.700 -0.014 0.000 2.359 194 S HA -0.235 4.234 4.470 -0.000 0.000 0.223 194 S C 1.889 176.481 174.600 -0.014 0.000 1.039 194 S CA 1.416 59.608 58.200 -0.013 0.000 1.042 194 S CB -0.158 63.035 63.200 -0.013 0.000 0.915 194 S HN 0.193 nan 8.310 nan 0.000 0.439 195 R N 0.215 120.705 120.500 -0.016 0.000 2.148 195 R HA 0.080 4.420 4.340 -0.000 0.000 0.227 195 R C 2.360 178.650 176.300 -0.017 0.000 1.103 195 R CA 1.343 57.433 56.100 -0.017 0.000 0.983 195 R CB -0.573 29.715 30.300 -0.020 0.000 0.874 195 R HN 0.502 nan 8.270 nan 0.000 0.451 196 I N 0.654 121.214 120.570 -0.017 0.000 2.179 196 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 196 I C 2.657 178.765 176.117 -0.015 0.000 1.088 196 I CA 1.432 62.722 61.300 -0.017 0.000 1.357 196 I CB -0.212 37.778 38.000 -0.016 0.000 1.051 196 I HN 0.140 nan 8.210 nan 0.000 0.409 197 R N 0.685 121.177 120.500 -0.013 0.000 2.070 197 R HA -0.209 4.131 4.340 -0.000 0.000 0.232 197 R C 2.404 178.697 176.300 -0.012 0.000 1.138 197 R CA 1.571 57.663 56.100 -0.012 0.000 0.936 197 R CB -0.354 29.940 30.300 -0.011 0.000 0.839 197 R HN 0.228 nan 8.270 nan 0.000 0.429 198 K N 0.966 121.358 120.400 -0.013 0.000 2.160 198 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 198 K C 1.801 178.393 176.600 -0.013 0.000 1.047 198 K CA 1.351 57.630 56.287 -0.013 0.000 0.930 198 K CB -0.036 32.456 32.500 -0.013 0.000 0.720 198 K HN 0.167 nan 8.250 nan 0.000 0.450 199 L N -0.209 121.006 121.223 -0.014 0.000 2.492 199 L HA 0.119 4.459 4.340 -0.000 0.000 0.223 199 L C 0.677 177.539 176.870 -0.014 0.000 1.132 199 L CA 0.390 55.221 54.840 -0.015 0.000 0.850 199 L CB 0.104 42.153 42.059 -0.017 0.000 0.966 199 L HN 0.425 nan 8.230 nan 0.000 0.454 200 G N 1.014 109.806 108.800 -0.013 0.000 2.587 200 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.274 200 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.274 200 G C -0.538 174.354 174.900 -0.014 0.000 1.046 200 G CA -0.036 45.057 45.100 -0.012 0.000 1.308 200 G HN 0.173 nan 8.290 nan 0.000 0.529 201 L N -0.114 121.100 121.223 -0.015 0.000 2.363 201 L HA 0.794 5.134 4.340 -0.000 0.000 0.239 201 L C 0.991 177.851 176.870 -0.016 0.000 1.172 201 L CA -1.464 53.366 54.840 -0.017 0.000 1.126 201 L CB 1.171 43.219 42.059 -0.018 0.000 1.616 201 L HN 0.325 nan 8.230 nan 0.000 0.457 202 I N -1.671 118.888 120.570 -0.018 0.000 3.939 202 I HA 0.278 4.448 4.170 -0.000 0.000 0.268 202 I C -0.069 176.038 176.117 -0.017 0.000 1.087 202 I CA -1.087 60.202 61.300 -0.017 0.000 1.350 202 I CB 0.725 38.714 38.000 -0.019 0.000 1.285 202 I HN 0.325 nan 8.210 nan 0.000 0.417 203 L N 0.000 121.213 121.223 -0.017 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 203 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502