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 3jse_1_H 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 0.000 174.747 174.700 0.078 0.000 1.109 1 T CA 0.000 62.141 62.100 0.069 0.000 1.349 1 T CB 0.000 68.907 68.868 0.065 0.000 0.612 2 T N 2.430 117.024 114.554 0.066 0.000 2.881 2 T HA 0.747 5.097 4.350 -0.000 0.000 0.291 2 T C -0.383 174.344 174.700 0.045 0.000 0.990 2 T CA -0.737 61.403 62.100 0.067 0.000 0.976 2 T CB 1.500 70.410 68.868 0.069 0.000 0.970 2 T HN 0.873 nan 8.240 nan 0.000 0.438 3 T N -0.220 114.360 114.554 0.043 0.000 2.906 3 T HA 0.854 5.204 4.350 -0.000 0.000 0.295 3 T C -1.097 173.606 174.700 0.005 0.000 1.061 3 T CA -0.857 61.260 62.100 0.029 0.000 1.000 3 T CB 1.977 70.873 68.868 0.046 0.000 1.103 3 T HN 0.515 nan 8.240 nan 0.000 0.486 4 V N 0.728 120.637 119.914 -0.009 0.000 2.932 4 V HA 0.894 5.014 4.120 -0.000 0.000 0.307 4 V C -0.444 175.638 176.094 -0.020 0.000 1.147 4 V CA 0.004 62.279 62.300 -0.043 0.000 0.951 4 V CB 1.961 33.736 31.823 -0.080 0.000 1.031 4 V HN 1.505 nan 8.190 nan 0.000 0.426 5 G N 6.054 114.844 108.800 -0.017 0.000 2.707 5 G HA2 0.711 4.671 3.960 -0.000 0.000 0.299 5 G HA3 0.711 4.671 3.960 -0.000 0.000 0.299 5 G C -1.123 173.786 174.900 0.014 0.000 1.442 5 G CA -0.434 44.673 45.100 0.013 0.000 1.009 5 G HN 1.277 nan 8.290 nan 0.000 0.515 6 I N -0.135 120.452 120.570 0.029 0.000 2.846 6 I HA 0.915 5.085 4.170 -0.000 0.000 0.307 6 I C -0.095 176.074 176.117 0.086 0.000 1.053 6 I CA -0.990 60.349 61.300 0.065 0.000 1.050 6 I CB 2.761 40.823 38.000 0.103 0.000 1.239 6 I HN 0.488 nan 8.210 nan 0.000 0.439 7 T N 2.194 116.821 114.554 0.122 0.000 2.912 7 T HA 0.800 5.150 4.350 -0.000 0.000 0.288 7 T C -0.494 174.308 174.700 0.170 0.000 1.030 7 T CA -0.655 61.505 62.100 0.100 0.000 1.020 7 T CB 1.995 70.886 68.868 0.039 0.000 1.056 7 T HN 0.678 nan 8.240 nan 0.000 0.480 8 L N 0.448 121.721 121.223 0.083 0.000 2.223 8 L HA 0.571 4.911 4.340 -0.000 0.000 0.243 8 L C 1.587 178.463 176.870 0.010 0.000 1.105 8 L CA -1.342 53.528 54.840 0.049 0.000 0.943 8 L CB 1.166 43.236 42.059 0.020 0.000 1.542 8 L HN 0.661 nan 8.230 nan 0.000 0.437 9 K N 0.247 120.641 120.400 -0.009 0.000 2.015 9 K HA -0.153 4.167 4.320 -0.000 0.000 0.216 9 K C 0.245 176.829 176.600 -0.027 0.000 1.052 9 K CA 2.164 58.440 56.287 -0.019 0.000 0.937 9 K CB 0.053 32.540 32.500 -0.022 0.000 0.719 9 K HN 0.540 nan 8.250 nan 0.000 0.446 10 D N -1.006 119.381 120.400 -0.022 0.000 2.819 10 D HA 0.286 4.926 4.640 -0.000 0.000 0.326 10 D C -1.234 175.057 176.300 -0.015 0.000 1.408 10 D CA 0.088 54.072 54.000 -0.026 0.000 0.811 10 D CB 1.177 41.963 40.800 -0.023 0.000 1.148 10 D HN 0.252 nan 8.370 nan 0.000 0.457 11 A N 0.056 122.870 122.820 -0.010 0.000 2.594 11 A HA 0.656 4.976 4.320 -0.000 0.000 0.295 11 A C -1.204 176.388 177.584 0.013 0.000 1.071 11 A CA -0.554 51.486 52.037 0.004 0.000 0.685 11 A CB 1.895 20.896 19.000 0.001 0.000 1.285 11 A HN -0.040 nan 8.150 nan 0.000 0.405 12 V N 1.748 121.675 119.914 0.022 0.000 2.540 12 V HA 0.565 4.685 4.120 -0.000 0.000 0.302 12 V C -0.685 175.413 176.094 0.007 0.000 1.035 12 V CA -0.232 62.087 62.300 0.031 0.000 0.873 12 V CB 1.549 33.407 31.823 0.058 0.000 0.992 12 V HN 0.709 nan 8.190 nan 0.000 0.428 13 I N 5.145 125.720 120.570 0.008 0.000 2.465 13 I HA 0.572 4.742 4.170 -0.000 0.000 0.291 13 I C -0.389 175.721 176.117 -0.012 0.000 1.014 13 I CA -0.287 61.001 61.300 -0.020 0.000 1.093 13 I CB 1.865 39.857 38.000 -0.014 0.000 1.267 13 I HN 0.420 nan 8.210 nan 0.000 0.431 14 M N 5.454 125.034 119.600 -0.034 0.000 2.395 14 M HA 0.796 5.276 4.480 -0.000 0.000 0.307 14 M C -0.821 175.463 176.300 -0.027 0.000 1.091 14 M CA -0.525 54.769 55.300 -0.011 0.000 0.919 14 M CB 2.454 35.068 32.600 0.024 0.000 1.662 14 M HN 0.660 nan 8.290 nan 0.000 0.440 15 A N 1.521 124.330 122.820 -0.018 0.000 2.539 15 A HA 0.995 5.315 4.320 -0.000 0.000 0.296 15 A C -0.588 176.989 177.584 -0.012 0.000 1.073 15 A CA -0.585 51.438 52.037 -0.024 0.000 0.700 15 A CB 1.882 20.864 19.000 -0.030 0.000 1.296 15 A HN 0.828 nan 8.150 nan 0.000 0.405 16 T N -1.456 113.088 114.554 -0.016 0.000 2.812 16 T HA 0.750 5.100 4.350 -0.000 0.000 0.294 16 T C -0.443 174.251 174.700 -0.010 0.000 1.159 16 T CA -0.410 61.686 62.100 -0.006 0.000 1.008 16 T CB 1.485 70.350 68.868 -0.005 0.000 1.289 16 T HN 0.921 nan 8.240 nan 0.000 0.514 17 E N 0.374 120.575 120.200 0.002 0.000 2.518 17 E HA 0.651 5.001 4.350 -0.000 0.000 0.248 17 E C 0.285 176.887 176.600 0.003 0.000 1.028 17 E CA -1.081 55.320 56.400 0.001 0.000 0.922 17 E CB 0.760 30.466 29.700 0.010 0.000 1.299 17 E HN 0.520 nan 8.360 nan 0.000 0.457 18 R N -0.601 119.904 120.500 0.009 0.000 2.566 18 R HA 0.241 4.581 4.340 -0.000 0.000 0.388 18 R C -0.074 176.245 176.300 0.033 0.000 0.989 18 R CA -0.320 55.786 56.100 0.011 0.000 1.164 18 R CB 0.508 30.809 30.300 0.002 0.000 1.459 18 R HN 0.474 nan 8.270 nan 0.000 0.553 19 R N 1.251 121.775 120.500 0.039 0.000 2.441 19 R HA 0.338 4.678 4.340 -0.000 0.000 0.284 19 R C -0.825 175.514 176.300 0.064 0.000 1.070 19 R CA -0.074 56.058 56.100 0.053 0.000 1.047 19 R CB 1.028 31.355 30.300 0.045 0.000 1.016 19 R HN -0.224 nan 8.270 nan 0.000 0.477 20 V N 3.732 123.695 119.914 0.081 0.000 2.483 20 V HA 0.321 4.441 4.120 -0.000 0.000 0.297 20 V C -0.474 175.648 176.094 0.046 0.000 1.027 20 V CA -0.783 61.567 62.300 0.085 0.000 0.855 20 V CB 1.699 33.611 31.823 0.149 0.000 0.995 20 V HN 1.000 nan 8.190 nan 0.000 0.424 21 T N 2.192 116.766 114.554 0.032 0.000 2.824 21 T HA 0.564 4.914 4.350 -0.000 0.000 0.282 21 T C -0.283 174.413 174.700 -0.007 0.000 0.993 21 T CA -0.612 61.496 62.100 0.015 0.000 0.967 21 T CB 1.752 70.651 68.868 0.052 0.000 0.960 21 T HN 0.494 nan 8.240 nan 0.000 0.441 22 M N 3.400 122.963 119.600 -0.062 0.000 2.664 22 M HA 0.238 4.718 4.480 -0.000 0.000 0.332 22 M C 0.239 176.573 176.300 0.057 0.000 1.354 22 M CA 0.582 55.859 55.300 -0.038 0.000 1.399 22 M CB -1.239 31.278 32.600 -0.138 0.000 1.224 22 M HN 1.176 nan 8.290 nan 0.000 0.479 23 E N 1.856 122.093 120.200 0.060 0.000 2.880 23 E HA -0.345 4.005 4.350 -0.000 0.000 0.305 23 E C 0.351 177.007 176.600 0.093 0.000 1.377 23 E CA 2.223 58.669 56.400 0.076 0.000 1.484 23 E CB -0.726 29.026 29.700 0.086 0.000 1.884 23 E HN 0.921 nan 8.360 nan 0.000 0.555 24 N N 0.211 118.974 118.700 0.105 0.000 2.461 24 N HA 0.029 4.769 4.740 -0.000 0.000 0.188 24 N C 0.226 175.826 175.510 0.150 0.000 1.134 24 N CA 0.302 53.410 53.050 0.095 0.000 0.878 24 N CB 0.108 38.629 38.487 0.056 0.000 0.972 24 N HN 0.110 nan 8.380 nan 0.000 0.456 25 F N 2.422 122.368 119.950 -0.008 0.000 2.375 25 F HA 0.406 4.933 4.527 -0.000 0.000 0.362 25 F C -0.263 175.519 175.800 -0.030 0.000 1.129 25 F CA -2.519 55.469 58.000 -0.020 0.000 1.154 25 F CB 0.079 39.064 39.000 -0.024 0.000 1.205 25 F HN -0.063 nan 8.300 nan 0.000 0.513 26 I N 8.223 129.034 120.570 0.403 0.000 2.372 26 I HA -0.059 4.110 4.170 -0.000 0.000 0.298 26 I C 1.389 177.557 176.117 0.085 0.000 1.137 26 I CA -0.017 61.389 61.300 0.175 0.000 1.314 26 I CB 0.409 38.478 38.000 0.116 0.000 1.444 26 I HN 0.607 nan 8.210 nan 0.000 0.541 27 M N 4.313 123.785 119.600 -0.214 0.000 2.193 27 M HA 0.028 4.508 4.480 -0.000 0.000 0.265 27 M C 0.549 176.430 176.300 -0.697 0.000 1.071 27 M CA 1.492 56.438 55.300 -0.590 0.000 1.140 27 M CB -0.280 31.865 32.600 -0.758 0.000 1.369 27 M HN 0.494 nan 8.290 nan 0.000 0.423 28 H N -0.218 118.834 119.070 -0.029 0.000 2.759 28 H HA 0.289 4.845 4.556 -0.000 0.000 0.354 28 H C 0.064 175.397 175.328 0.009 0.000 1.074 28 H CA -0.316 55.728 56.048 -0.007 0.000 1.226 28 H CB 1.264 31.017 29.762 -0.015 0.000 1.648 28 H HN 0.047 nan 8.280 nan 0.000 0.529 29 K N 0.922 121.398 120.400 0.127 0.000 2.314 29 K HA 0.096 4.416 4.320 -0.000 0.000 0.198 29 K C 0.091 176.728 176.600 0.061 0.000 1.045 29 K CA 0.482 56.814 56.287 0.076 0.000 0.988 29 K CB 0.561 33.094 32.500 0.055 0.000 0.783 29 K HN 0.313 nan 8.250 nan 0.000 0.484 30 N N 1.452 120.191 118.700 0.065 0.000 2.813 30 N HA 0.125 4.865 4.740 -0.000 0.000 0.282 30 N C -0.463 175.052 175.510 0.009 0.000 1.748 30 N CA -0.115 52.951 53.050 0.027 0.000 0.860 30 N CB 1.531 40.026 38.487 0.013 0.000 1.204 30 N HN 0.097 nan 8.380 nan 0.000 0.490 31 G N 0.319 109.130 108.800 0.018 0.000 2.616 31 G HA2 0.254 4.214 3.960 -0.000 0.000 0.268 31 G HA3 0.254 4.214 3.960 -0.000 0.000 0.268 31 G C -0.266 174.622 174.900 -0.021 0.000 1.213 31 G CA -0.262 44.836 45.100 -0.003 0.000 0.926 31 G HN 0.166 nan 8.290 nan 0.000 0.523 32 K N -0.234 120.152 120.400 -0.023 0.000 2.376 32 K HA 0.375 4.695 4.320 -0.000 0.000 0.257 32 K C -0.036 176.488 176.600 -0.127 0.000 0.939 32 K CA -0.582 55.620 56.287 -0.143 0.000 0.809 32 K CB 1.097 33.454 32.500 -0.239 0.000 1.121 32 K HN 0.434 nan 8.250 nan 0.000 0.425 33 K N 3.079 123.374 120.400 -0.176 0.000 2.438 33 K HA 0.149 4.469 4.320 -0.000 0.000 0.206 33 K C -0.525 176.041 176.600 -0.057 0.000 1.081 33 K CA -0.311 55.976 56.287 0.000 0.000 1.053 33 K CB 0.627 33.153 32.500 0.043 0.000 0.908 33 K HN 0.259 nan 8.250 nan 0.000 0.556 34 L N 0.832 121.832 121.223 -0.372 0.000 2.381 34 L HA 0.542 4.882 4.340 -0.000 0.000 0.274 34 L C -1.635 174.942 176.870 -0.489 0.000 0.988 34 L CA -0.513 54.204 54.840 -0.205 0.000 0.824 34 L CB 0.815 42.822 42.059 -0.086 0.000 1.263 34 L HN -0.130 nan 8.230 nan 0.000 0.410 35 F N 2.449 122.443 119.950 0.074 0.000 2.565 35 F HA 0.484 5.011 4.527 -0.000 0.000 0.313 35 F C -0.140 175.606 175.800 -0.089 0.000 1.091 35 F CA -0.566 57.433 58.000 -0.002 0.000 0.915 35 F CB 1.947 40.927 39.000 -0.034 0.000 1.208 35 F HN 0.469 nan 8.300 nan 0.000 0.453 36 Q N 3.413 123.100 119.800 -0.189 0.000 2.267 36 Q HA 0.445 4.785 4.340 -0.000 0.000 0.255 36 Q C 0.192 176.069 176.000 -0.206 0.000 0.923 36 Q CA -0.172 55.276 55.803 -0.593 0.000 0.925 36 Q CB 0.986 29.023 28.738 -1.168 0.000 1.195 36 Q HN 0.864 nan 8.270 nan 0.000 0.417 37 I N -0.674 119.815 120.570 -0.136 0.000 4.154 37 I HA 0.553 4.723 4.170 -0.000 0.000 0.334 37 I C -0.412 175.666 176.117 -0.065 0.000 1.371 37 I CA -0.325 60.933 61.300 -0.070 0.000 1.110 37 I CB 0.767 38.748 38.000 -0.032 0.000 1.085 37 I HN 0.387 nan 8.210 nan 0.000 0.398 38 D N -0.254 120.093 120.400 -0.088 0.000 2.725 38 D HA 0.199 4.839 4.640 -0.000 0.000 0.292 38 D C 0.666 176.901 176.300 -0.108 0.000 1.288 38 D CA 0.024 53.990 54.000 -0.056 0.000 0.784 38 D CB 1.659 42.465 40.800 0.009 0.000 1.308 38 D HN -0.110 nan 8.370 nan 0.000 0.429 39 T N -0.130 114.341 114.554 -0.139 0.000 2.720 39 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 39 T C 0.885 175.280 174.700 -0.510 0.000 1.037 39 T CA 1.594 63.465 62.100 -0.382 0.000 1.144 39 T CB -0.272 68.274 68.868 -0.537 0.000 0.864 39 T HN 0.395 nan 8.240 nan 0.000 0.444 40 Y N 1.075 121.429 120.300 0.091 0.000 2.713 40 Y HA 0.417 4.967 4.550 -0.000 0.000 0.269 40 Y C 0.144 176.132 175.900 0.147 0.000 1.106 40 Y CA -0.796 57.382 58.100 0.129 0.000 1.174 40 Y CB 0.212 38.734 38.460 0.103 0.000 1.186 40 Y HN -0.012 nan 8.280 nan 0.000 0.555 41 T N -0.094 114.588 114.554 0.214 0.000 2.916 41 T HA 0.723 5.073 4.350 -0.000 0.000 0.298 41 T C 0.134 174.942 174.700 0.181 0.000 1.031 41 T CA -0.830 61.384 62.100 0.191 0.000 0.993 41 T CB 1.918 70.854 68.868 0.113 0.000 1.045 41 T HN 0.371 nan 8.240 nan 0.000 0.454 42 G N 1.473 110.429 108.800 0.260 0.000 2.533 42 G HA2 0.762 4.722 3.960 -0.000 0.000 0.304 42 G HA3 0.762 4.722 3.960 -0.000 0.000 0.304 42 G C -1.468 173.555 174.900 0.205 0.000 1.263 42 G CA -0.746 44.532 45.100 0.297 0.000 0.964 42 G HN 0.701 nan 8.290 nan 0.000 0.479 43 M N 1.442 121.163 119.600 0.202 0.000 2.386 43 M HA 0.545 5.025 4.480 -0.000 0.000 0.293 43 M C -0.393 176.035 176.300 0.213 0.000 1.120 43 M CA -0.644 54.756 55.300 0.168 0.000 0.909 43 M CB 2.494 35.162 32.600 0.113 0.000 1.661 43 M HN 0.711 nan 8.290 nan 0.000 0.452 44 T N 2.911 117.561 114.554 0.161 0.000 2.885 44 T HA 0.788 5.138 4.350 -0.000 0.000 0.285 44 T C -0.476 174.306 174.700 0.138 0.000 1.019 44 T CA -0.816 61.378 62.100 0.156 0.000 1.010 44 T CB 1.171 70.100 68.868 0.102 0.000 1.022 44 T HN 0.675 nan 8.240 nan 0.000 0.466 45 I N -0.104 120.560 120.570 0.156 0.000 2.603 45 I HA 0.942 5.112 4.170 -0.000 0.000 0.300 45 I C -0.554 175.619 176.117 0.094 0.000 1.017 45 I CA -1.500 59.868 61.300 0.113 0.000 1.098 45 I CB 1.817 39.891 38.000 0.123 0.000 1.279 45 I HN 0.982 nan 8.210 nan 0.000 0.437 46 A N 3.512 126.375 122.820 0.071 0.000 2.549 46 A HA 0.991 5.311 4.320 -0.000 0.000 0.297 46 A C -0.102 177.516 177.584 0.056 0.000 1.061 46 A CA -0.056 52.021 52.037 0.066 0.000 0.690 46 A CB 1.195 20.235 19.000 0.067 0.000 1.287 46 A HN 2.023 nan 8.150 nan 0.000 0.402 47 G N -0.666 108.166 108.800 0.054 0.000 2.396 47 G HA2 0.364 4.324 3.960 -0.000 0.000 0.254 47 G HA3 0.364 4.324 3.960 -0.000 0.000 0.254 47 G C -0.708 174.218 174.900 0.044 0.000 1.248 47 G CA -0.307 44.822 45.100 0.048 0.000 1.033 47 G HN 2.011 nan 8.290 nan 0.000 0.502 48 L N 0.858 122.105 121.223 0.041 0.000 2.584 48 L HA 0.348 4.688 4.340 -0.000 0.000 0.272 48 L C 1.948 178.836 176.870 0.030 0.000 1.195 48 L CA 0.804 55.664 54.840 0.033 0.000 0.920 48 L CB 1.061 43.137 42.059 0.029 0.000 1.173 48 L HN 0.732 nan 8.230 nan 0.000 0.489 49 V N 5.353 125.283 119.914 0.027 0.000 2.332 49 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 49 V C 2.157 178.252 176.094 0.001 0.000 1.055 49 V CA 2.165 64.478 62.300 0.022 0.000 1.038 49 V CB -1.357 30.483 31.823 0.028 0.000 0.651 49 V HN 1.066 nan 8.190 nan 0.000 0.450 50 G N -0.237 108.563 108.800 -0.000 0.000 2.446 50 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 50 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 50 G C 1.241 176.133 174.900 -0.013 0.000 1.168 50 G CA 1.128 46.220 45.100 -0.014 0.000 0.771 50 G HN 0.503 nan 8.290 nan 0.000 0.551 51 D N 1.002 121.417 120.400 0.024 0.000 2.097 51 D HA -0.040 4.600 4.640 -0.000 0.000 0.195 51 D C 2.839 179.148 176.300 0.014 0.000 0.989 51 D CA 1.292 55.351 54.000 0.097 0.000 0.827 51 D CB -0.583 40.317 40.800 0.167 0.000 0.966 51 D HN 0.299 nan 8.370 nan 0.000 0.456 52 A N 0.756 123.566 122.820 -0.017 0.000 1.908 52 A HA -0.256 4.063 4.320 -0.000 0.000 0.218 52 A C 2.136 179.619 177.584 -0.167 0.000 1.181 52 A CA 1.654 53.648 52.037 -0.072 0.000 0.627 52 A CB -0.656 18.334 19.000 -0.017 0.000 0.818 52 A HN 0.241 nan 8.150 nan 0.000 0.445 53 Q N -0.687 119.023 119.800 -0.150 0.000 2.079 53 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 53 Q C 2.185 178.024 176.000 -0.268 0.000 0.974 53 Q CA 1.420 57.093 55.803 -0.218 0.000 0.840 53 Q CB -0.341 28.319 28.738 -0.130 0.000 0.898 53 Q HN 0.481 nan 8.270 nan 0.000 0.430 54 V N 1.419 121.183 119.914 -0.249 0.000 2.252 54 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 54 V C 2.236 177.959 176.094 -0.619 0.000 1.056 54 V CA 1.759 63.818 62.300 -0.401 0.000 1.022 54 V CB -0.553 31.074 31.823 -0.326 0.000 0.641 54 V HN 0.368 nan 8.190 nan 0.000 0.445 55 L N -0.591 120.327 121.223 -0.509 0.000 2.079 55 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 55 L C 2.447 179.118 176.870 -0.331 0.000 1.081 55 L CA 1.099 55.651 54.840 -0.481 0.000 0.752 55 L CB -0.649 41.151 42.059 -0.432 0.000 0.896 55 L HN 0.217 nan 8.230 nan 0.000 0.433 56 V N -0.162 119.538 119.914 -0.356 0.000 2.343 56 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 56 V C 2.625 178.556 176.094 -0.271 0.000 1.051 56 V CA 1.732 63.799 62.300 -0.388 0.000 1.036 56 V CB -0.611 30.757 31.823 -0.759 0.000 0.654 56 V HN 0.433 nan 8.190 nan 0.000 0.451 57 R N -1.240 119.112 120.500 -0.247 0.000 2.075 57 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 57 R C 2.344 178.670 176.300 0.044 0.000 1.126 57 R CA 1.781 57.815 56.100 -0.110 0.000 0.963 57 R CB -0.489 29.755 30.300 -0.093 0.000 0.858 57 R HN 0.569 nan 8.270 nan 0.000 0.435 58 Y N 0.223 120.457 120.300 -0.111 0.000 2.114 58 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 58 Y C 2.690 178.533 175.900 -0.094 0.000 1.143 58 Y CA 0.266 58.312 58.100 -0.091 0.000 1.135 58 Y CB -0.133 38.268 38.460 -0.099 0.000 0.980 58 Y HN -0.022 nan 8.280 nan 0.000 0.499 59 M N 0.623 120.256 119.600 0.054 0.000 2.108 59 M HA -0.231 4.248 4.480 -0.000 0.000 0.261 59 M C 1.870 178.159 176.300 -0.018 0.000 1.066 59 M CA 1.599 56.892 55.300 -0.012 0.000 1.107 59 M CB -1.047 31.518 32.600 -0.057 0.000 1.356 59 M HN 0.214 nan 8.290 nan 0.000 0.406 60 K N -0.073 120.309 120.400 -0.029 0.000 2.009 60 K HA -0.126 4.194 4.320 -0.000 0.000 0.210 60 K C 2.132 178.729 176.600 -0.005 0.000 1.049 60 K CA 1.691 57.962 56.287 -0.027 0.000 0.929 60 K CB -0.320 32.155 32.500 -0.040 0.000 0.714 60 K HN 0.323 nan 8.250 nan 0.000 0.440 61 A N 1.511 124.339 122.820 0.013 0.000 1.845 61 A HA -0.231 4.089 4.320 -0.000 0.000 0.215 61 A C 2.132 179.722 177.584 0.011 0.000 1.195 61 A CA 1.958 54.003 52.037 0.014 0.000 0.616 61 A CB -0.550 18.464 19.000 0.023 0.000 0.832 61 A HN 0.320 nan 8.150 nan 0.000 0.443 62 E N 0.341 120.545 120.200 0.008 0.000 2.110 62 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 62 E C 1.803 178.427 176.600 0.039 0.000 0.988 62 E CA 1.226 57.632 56.400 0.010 0.000 0.804 62 E CB -0.446 29.245 29.700 -0.015 0.000 0.745 62 E HN 0.574 nan 8.360 nan 0.000 0.458 63 L N 0.270 121.501 121.223 0.014 0.000 2.201 63 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 63 L C 2.586 179.499 176.870 0.072 0.000 1.105 63 L CA 1.484 56.339 54.840 0.025 0.000 0.775 63 L CB -0.439 41.610 42.059 -0.017 0.000 0.913 63 L HN 0.309 nan 8.230 nan 0.000 0.440 64 E N 0.709 120.935 120.200 0.044 0.000 2.046 64 E HA -0.244 4.106 4.350 -0.000 0.000 0.190 64 E C 2.227 178.858 176.600 0.052 0.000 0.982 64 E CA 0.787 57.210 56.400 0.039 0.000 0.800 64 E CB 0.051 29.759 29.700 0.013 0.000 0.756 64 E HN 0.264 nan 8.360 nan 0.000 0.449 65 L N 0.482 121.736 121.223 0.051 0.000 2.046 65 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 65 L C 2.191 179.098 176.870 0.063 0.000 1.077 65 L CA 1.826 56.691 54.840 0.040 0.000 0.747 65 L CB -0.848 41.227 42.059 0.027 0.000 0.896 65 L HN 0.279 nan 8.230 nan 0.000 0.432 66 Y N 0.393 120.682 120.300 -0.017 0.000 2.181 66 Y HA -0.281 4.269 4.550 -0.000 0.000 0.288 66 Y C 2.919 178.816 175.900 -0.005 0.000 1.146 66 Y CA 2.286 60.378 58.100 -0.014 0.000 1.164 66 Y CB -0.207 38.243 38.460 -0.015 0.000 0.982 66 Y HN 0.245 nan 8.280 nan 0.000 0.515 67 R N 0.142 120.749 120.500 0.178 0.000 2.081 67 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 67 R C 2.099 178.402 176.300 0.006 0.000 1.131 67 R CA 1.908 58.072 56.100 0.107 0.000 0.960 67 R CB -0.484 29.884 30.300 0.113 0.000 0.856 67 R HN 0.469 nan 8.270 nan 0.000 0.436 68 L N 0.287 121.508 121.223 -0.003 0.000 2.093 68 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 68 L C 2.483 179.315 176.870 -0.062 0.000 1.085 68 L CA 1.409 56.235 54.840 -0.024 0.000 0.755 68 L CB -0.315 41.735 42.059 -0.014 0.000 0.904 68 L HN 0.329 nan 8.230 nan 0.000 0.435 69 Q N -0.646 119.089 119.800 -0.108 0.000 2.187 69 Q HA -0.099 4.241 4.340 -0.000 0.000 0.199 69 Q C 2.064 177.946 176.000 -0.196 0.000 0.957 69 Q CA 0.911 56.625 55.803 -0.148 0.000 0.857 69 Q CB 0.186 28.814 28.738 -0.182 0.000 0.929 69 Q HN 0.239 nan 8.270 nan 0.000 0.453 70 R N -0.262 120.072 120.500 -0.276 0.000 2.282 70 R HA 0.195 4.535 4.340 -0.000 0.000 0.195 70 R C 0.092 176.324 176.300 -0.114 0.000 0.909 70 R CA 0.133 56.078 56.100 -0.259 0.000 1.039 70 R CB 0.418 30.444 30.300 -0.458 0.000 1.015 70 R HN 0.042 nan 8.270 nan 0.000 0.513 71 R N -1.085 119.372 120.500 -0.072 0.000 3.953 71 R HA -0.149 4.191 4.340 -0.000 0.000 0.340 71 R C -0.541 175.769 176.300 0.017 0.000 1.195 71 R CA 1.081 57.171 56.100 -0.018 0.000 0.929 71 R CB -2.326 27.964 30.300 -0.017 0.000 1.402 71 R HN 0.227 nan 8.270 nan 0.000 0.540 72 V N -3.167 116.768 119.914 0.036 0.000 3.130 72 V HA 0.556 4.676 4.120 -0.000 0.000 0.310 72 V C -0.217 175.981 176.094 0.172 0.000 1.158 72 V CA -1.228 61.129 62.300 0.096 0.000 1.029 72 V CB 2.355 34.231 31.823 0.090 0.000 1.057 72 V HN 0.174 nan 8.190 nan 0.000 0.436 73 N N 2.265 121.076 118.700 0.185 0.000 2.508 73 N HA 0.408 5.148 4.740 -0.000 0.000 0.264 73 N C -0.074 175.560 175.510 0.207 0.000 1.216 73 N CA -0.250 52.924 53.050 0.206 0.000 0.943 73 N CB 0.850 39.467 38.487 0.216 0.000 1.113 73 N HN 0.927 nan 8.380 nan 0.000 0.447 74 M N 2.785 122.457 119.600 0.120 0.000 2.284 74 M HA 0.087 4.567 4.480 -0.000 0.000 0.351 74 M C -2.176 174.083 176.300 -0.069 0.000 1.443 74 M CA -0.945 54.250 55.300 -0.175 0.000 1.031 74 M CB 0.496 32.789 32.600 -0.511 0.000 1.893 74 M HN 0.322 nan 8.290 nan 0.000 0.456 75 P HA -0.045 nan 4.420 nan 0.000 0.267 75 P C 0.575 177.819 177.300 -0.092 0.000 1.200 75 P CA -0.281 62.797 63.100 -0.036 0.000 0.772 75 P CB 0.353 32.029 31.700 -0.039 0.000 0.855 76 I N 1.920 122.470 120.570 -0.033 0.000 2.163 76 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 76 I C 2.069 178.020 176.117 -0.278 0.000 1.085 76 I CA 1.730 63.007 61.300 -0.039 0.000 1.347 76 I CB -1.390 36.715 38.000 0.174 0.000 1.044 76 I HN 0.561 nan 8.210 nan 0.000 0.408 77 E N 0.967 120.979 120.200 -0.315 0.000 2.130 77 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 77 E C 2.302 178.636 176.600 -0.444 0.000 0.998 77 E CA 1.571 57.651 56.400 -0.533 0.000 0.806 77 E CB 0.043 29.618 29.700 -0.209 0.000 0.738 77 E HN 0.471 nan 8.360 nan 0.000 0.459 78 A N 0.274 122.922 122.820 -0.287 0.000 1.883 78 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 78 A C 2.412 179.821 177.584 -0.293 0.000 1.186 78 A CA 1.602 53.484 52.037 -0.258 0.000 0.624 78 A CB -0.780 18.070 19.000 -0.250 0.000 0.822 78 A HN 0.223 nan 8.150 nan 0.000 0.444 79 V N -0.105 119.631 119.914 -0.297 0.000 2.324 79 V HA -0.300 3.819 4.120 -0.000 0.000 0.250 79 V C 3.015 178.947 176.094 -0.269 0.000 1.060 79 V CA 2.130 64.279 62.300 -0.252 0.000 1.042 79 V CB -1.297 30.418 31.823 -0.181 0.000 0.650 79 V HN 0.636 nan 8.190 nan 0.000 0.450 80 A N -0.248 122.324 122.820 -0.414 0.000 1.897 80 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 80 A C 2.390 179.796 177.584 -0.295 0.000 1.181 80 A CA 2.226 54.000 52.037 -0.438 0.000 0.620 80 A CB -0.870 17.548 19.000 -0.970 0.000 0.821 80 A HN 0.513 nan 8.150 nan 0.000 0.443 81 T N 0.236 114.617 114.554 -0.289 0.000 2.821 81 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 81 T C 1.810 176.428 174.700 -0.137 0.000 1.046 81 T CA 1.353 63.344 62.100 -0.181 0.000 1.139 81 T CB -0.338 68.434 68.868 -0.160 0.000 0.871 81 T HN 0.293 nan 8.240 nan 0.000 0.454 82 L N 1.119 122.250 121.223 -0.152 0.000 1.994 82 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 82 L C 2.184 178.996 176.870 -0.096 0.000 1.071 82 L CA 1.622 56.392 54.840 -0.116 0.000 0.745 82 L CB -0.856 41.122 42.059 -0.135 0.000 0.892 82 L HN 0.221 nan 8.230 nan 0.000 0.431 83 L N -1.296 119.858 121.223 -0.114 0.000 2.083 83 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 83 L C 2.694 179.519 176.870 -0.075 0.000 1.083 83 L CA 1.455 56.236 54.840 -0.099 0.000 0.752 83 L CB -0.634 41.360 42.059 -0.108 0.000 0.899 83 L HN 0.368 nan 8.230 nan 0.000 0.433 84 S N -0.009 115.645 115.700 -0.078 0.000 2.351 84 S HA -0.208 4.262 4.470 -0.000 0.000 0.220 84 S C 1.836 176.415 174.600 -0.036 0.000 1.035 84 S CA 1.734 59.902 58.200 -0.053 0.000 1.031 84 S CB -0.209 62.954 63.200 -0.062 0.000 0.928 84 S HN 0.455 nan 8.310 nan 0.000 0.433 85 N N 0.980 119.657 118.700 -0.040 0.000 2.069 85 N HA -0.075 4.665 4.740 -0.000 0.000 0.191 85 N C 1.846 177.356 175.510 -0.001 0.000 1.031 85 N CA 1.416 54.453 53.050 -0.022 0.000 0.852 85 N CB -0.504 37.967 38.487 -0.026 0.000 1.018 85 N HN 0.473 nan 8.380 nan 0.000 0.423 86 M N 0.017 119.616 119.600 -0.002 0.000 2.080 86 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 86 M C 1.671 178.028 176.300 0.095 0.000 1.068 86 M CA 1.379 56.703 55.300 0.039 0.000 1.109 86 M CB -0.228 32.375 32.600 0.004 0.000 1.342 86 M HN 0.050 nan 8.290 nan 0.000 0.405 87 L N 0.027 121.285 121.223 0.058 0.000 2.131 87 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 87 L C 2.149 179.057 176.870 0.064 0.000 1.087 87 L CA 1.500 56.409 54.840 0.115 0.000 0.767 87 L CB -1.189 40.902 42.059 0.053 0.000 0.917 87 L HN 0.402 nan 8.230 nan 0.000 0.441 88 N N -0.440 118.268 118.700 0.014 0.000 2.216 88 N HA -0.197 4.543 4.740 -0.000 0.000 0.183 88 N C 1.748 177.243 175.510 -0.026 0.000 1.017 88 N CA 0.869 53.902 53.050 -0.027 0.000 0.861 88 N CB 0.195 38.663 38.487 -0.031 0.000 0.986 88 N HN 0.462 nan 8.380 nan 0.000 0.428 89 Q N 0.076 119.883 119.800 0.011 0.000 2.152 89 Q HA -0.122 4.218 4.340 -0.000 0.000 0.206 89 Q C 1.371 177.384 176.000 0.020 0.000 0.985 89 Q CA 1.551 57.367 55.803 0.021 0.000 0.863 89 Q CB 0.113 28.875 28.738 0.040 0.000 0.904 89 Q HN 0.376 nan 8.270 nan 0.000 0.422 90 V N -1.471 118.461 119.914 0.030 0.000 2.933 90 V HA 0.157 4.277 4.120 -0.000 0.000 0.374 90 V C 1.075 177.144 176.094 -0.040 0.000 1.321 90 V CA -0.196 62.108 62.300 0.007 0.000 1.290 90 V CB -0.139 31.681 31.823 -0.004 0.000 1.346 90 V HN 0.247 nan 8.190 nan 0.000 0.560 91 K N -0.349 119.978 120.400 -0.121 0.000 2.209 91 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 91 K C 1.417 177.860 176.600 -0.262 0.000 1.048 91 K CA 1.834 57.980 56.287 -0.235 0.000 0.940 91 K CB -0.533 31.727 32.500 -0.399 0.000 0.729 91 K HN 0.569 nan 8.250 nan 0.000 0.451 92 Y N 0.320 120.618 120.300 -0.004 0.000 2.511 92 Y HA 0.230 4.780 4.550 -0.000 0.000 0.279 92 Y C 1.054 176.939 175.900 -0.025 0.000 1.157 92 Y CA -0.099 57.995 58.100 -0.011 0.000 1.300 92 Y CB 0.447 38.902 38.460 -0.008 0.000 1.052 92 Y HN -0.038 nan 8.280 nan 0.000 0.529 93 M N 1.621 121.258 119.600 0.062 0.000 3.287 93 M HA 0.244 4.724 4.480 -0.000 0.000 0.336 93 M C -2.741 173.500 176.300 -0.098 0.000 1.573 93 M CA -1.510 53.784 55.300 -0.010 0.000 0.609 93 M CB 1.116 33.706 32.600 -0.017 0.000 1.421 93 M HN -0.170 nan 8.290 nan 0.000 0.476 94 P HA 0.147 nan 4.420 nan 0.000 0.276 94 P C -1.239 175.976 177.300 -0.142 0.000 1.252 94 P CA -0.127 62.922 63.100 -0.085 0.000 0.802 94 P CB 0.595 32.285 31.700 -0.017 0.000 1.035 95 Y N 0.347 120.638 120.300 -0.015 0.000 2.480 95 Y HA 0.160 4.710 4.550 -0.000 0.000 0.341 95 Y C 1.398 177.287 175.900 -0.017 0.000 1.031 95 Y CA -0.093 57.993 58.100 -0.022 0.000 1.295 95 Y CB 0.183 38.623 38.460 -0.032 0.000 1.162 95 Y HN 0.026 nan 8.280 nan 0.000 0.523 96 M N 6.651 126.313 119.600 0.104 0.000 3.213 96 M HA 0.313 4.793 4.480 -0.000 0.000 0.275 96 M C -0.764 175.578 176.300 0.070 0.000 1.424 96 M CA -0.290 55.049 55.300 0.066 0.000 1.561 96 M CB -0.853 31.770 32.600 0.037 0.000 1.109 96 M HN 0.477 nan 8.290 nan 0.000 0.552 97 V N 0.038 119.996 119.914 0.074 0.000 3.188 97 V HA 0.605 4.725 4.120 -0.000 0.000 0.305 97 V C -1.392 174.730 176.094 0.046 0.000 1.232 97 V CA -0.897 61.437 62.300 0.056 0.000 1.043 97 V CB 2.610 34.460 31.823 0.045 0.000 1.068 97 V HN 0.655 nan 8.190 nan 0.000 0.439 98 Q N 1.609 121.435 119.800 0.044 0.000 2.321 98 Q HA 0.759 5.099 4.340 -0.000 0.000 0.270 98 Q C -1.586 174.442 176.000 0.046 0.000 1.032 98 Q CA -0.588 55.242 55.803 0.047 0.000 0.784 98 Q CB 2.443 31.215 28.738 0.057 0.000 1.264 98 Q HN 0.780 nan 8.270 nan 0.000 0.448 99 L N 2.952 124.201 121.223 0.043 0.000 2.342 99 L HA 0.617 4.957 4.340 -0.000 0.000 0.271 99 L C -0.817 176.095 176.870 0.070 0.000 1.008 99 L CA -0.889 53.978 54.840 0.046 0.000 0.818 99 L CB 1.592 43.659 42.059 0.014 0.000 1.296 99 L HN 0.389 nan 8.230 nan 0.000 0.427 100 L N 2.958 124.231 121.223 0.083 0.000 2.313 100 L HA 0.591 4.931 4.340 -0.000 0.000 0.283 100 L C -0.844 176.096 176.870 0.116 0.000 1.013 100 L CA -0.780 54.122 54.840 0.104 0.000 0.816 100 L CB 2.184 44.299 42.059 0.094 0.000 1.236 100 L HN 0.272 nan 8.230 nan 0.000 0.419 101 V N 2.220 122.222 119.914 0.147 0.000 2.409 101 V HA 0.756 4.876 4.120 -0.000 0.000 0.291 101 V C 0.305 176.529 176.094 0.218 0.000 1.020 101 V CA -0.405 61.986 62.300 0.152 0.000 0.848 101 V CB 1.674 33.554 31.823 0.097 0.000 0.990 101 V HN 0.886 nan 8.190 nan 0.000 0.430 102 G N 2.262 111.178 108.800 0.195 0.000 2.638 102 G HA2 0.841 4.801 3.960 -0.000 0.000 0.302 102 G HA3 0.841 4.801 3.960 -0.000 0.000 0.302 102 G C -0.471 174.556 174.900 0.211 0.000 1.365 102 G CA -0.127 45.094 45.100 0.202 0.000 0.987 102 G HN 1.162 nan 8.290 nan 0.000 0.495 103 G N -0.298 108.636 108.800 0.224 0.000 2.430 103 G HA2 0.503 4.463 3.960 -0.000 0.000 0.300 103 G HA3 0.503 4.463 3.960 -0.000 0.000 0.300 103 G C -1.791 173.234 174.900 0.208 0.000 1.330 103 G CA -0.713 44.525 45.100 0.230 0.000 0.813 103 G HN 0.640 nan 8.290 nan 0.000 0.487 104 I N 1.822 122.508 120.570 0.194 0.000 2.466 104 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 104 I C -0.427 175.728 176.117 0.064 0.000 1.026 104 I CA -0.543 60.812 61.300 0.091 0.000 1.078 104 I CB 1.505 39.502 38.000 -0.005 0.000 1.249 104 I HN 0.847 nan 8.210 nan 0.000 0.429 105 D N 3.004 123.465 120.400 0.101 0.000 3.435 105 D HA 0.051 4.691 4.640 -0.000 0.000 0.209 105 D C 1.390 177.697 176.300 0.012 0.000 1.157 105 D CA 0.485 54.518 54.000 0.056 0.000 1.322 105 D CB -0.418 40.455 40.800 0.121 0.000 0.924 105 D HN 0.445 nan 8.370 nan 0.000 0.180 106 T N -2.361 112.231 114.554 0.064 0.000 3.072 106 T HA 0.438 4.788 4.350 -0.000 0.000 0.266 106 T C 0.770 175.473 174.700 0.004 0.000 1.127 106 T CA 0.527 62.645 62.100 0.030 0.000 1.107 106 T CB -0.343 68.556 68.868 0.051 0.000 0.910 106 T HN 0.624 nan 8.240 nan 0.000 0.513 107 A N 0.911 123.725 122.820 -0.009 0.000 2.588 107 A HA 0.767 5.087 4.320 -0.000 0.000 0.290 107 A C -3.235 174.147 177.584 -0.337 0.000 1.136 107 A CA -1.976 49.959 52.037 -0.170 0.000 0.681 107 A CB 0.770 19.641 19.000 -0.215 0.000 1.282 107 A HN 0.103 nan 8.150 nan 0.000 0.421 108 P HA 0.557 nan 4.420 nan 0.000 0.282 108 P C -1.209 175.746 177.300 -0.575 0.000 1.249 108 P CA 0.173 63.101 63.100 -0.287 0.000 0.806 108 P CB 0.596 32.216 31.700 -0.134 0.000 0.984 109 H N -0.572 118.525 119.070 0.045 0.000 2.996 109 H HA 0.453 5.008 4.556 -0.000 0.000 0.368 109 H C -1.262 174.075 175.328 0.015 0.000 1.185 109 H CA -0.684 55.362 56.048 -0.002 0.000 1.160 109 H CB 1.742 31.566 29.762 0.103 0.000 1.820 109 H HN 0.058 nan 8.280 nan 0.000 0.547 110 V N 3.322 123.241 119.914 0.007 0.000 2.577 110 V HA 0.346 4.466 4.120 -0.000 0.000 0.303 110 V C -0.898 175.116 176.094 -0.134 0.000 1.042 110 V CA -0.579 61.737 62.300 0.028 0.000 0.872 110 V CB 1.488 33.318 31.823 0.012 0.000 0.998 110 V HN 0.480 nan 8.190 nan 0.000 0.423 111 F N 2.100 122.081 119.950 0.051 0.000 2.522 111 F HA 0.694 5.221 4.527 -0.000 0.000 0.324 111 F C 0.449 176.265 175.800 0.027 0.000 1.077 111 F CA -0.423 57.593 58.000 0.027 0.000 0.944 111 F CB 2.318 41.323 39.000 0.008 0.000 1.175 111 F HN 0.410 nan 8.300 nan 0.000 0.468 112 S N 3.494 119.317 115.700 0.206 0.000 2.502 112 S HA 0.838 5.308 4.470 -0.000 0.000 0.304 112 S C -1.069 173.602 174.600 0.118 0.000 1.097 112 S CA -0.384 57.896 58.200 0.133 0.000 1.045 112 S CB 0.402 63.661 63.200 0.099 0.000 1.019 112 S HN 0.490 nan 8.310 nan 0.000 0.481 113 I N 3.851 124.472 120.570 0.085 0.000 2.582 113 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 113 I C -0.856 175.283 176.117 0.038 0.000 1.066 113 I CA -0.835 60.497 61.300 0.054 0.000 1.053 113 I CB 2.331 40.348 38.000 0.028 0.000 1.241 113 I HN 0.670 nan 8.210 nan 0.000 0.421 114 D N 4.562 124.978 120.400 0.028 0.000 2.494 114 D HA 0.472 5.112 4.640 -0.000 0.000 0.259 114 D C 0.641 176.954 176.300 0.022 0.000 1.109 114 D CA -0.775 53.240 54.000 0.025 0.000 1.040 114 D CB 1.239 42.051 40.800 0.019 0.000 1.175 114 D HN 0.490 nan 8.370 nan 0.000 0.584 115 A N -0.944 121.892 122.820 0.026 0.000 2.235 115 A HA 0.389 4.709 4.320 -0.000 0.000 0.208 115 A C 1.415 179.009 177.584 0.016 0.000 1.172 115 A CA 0.874 52.934 52.037 0.038 0.000 0.786 115 A CB -0.925 18.101 19.000 0.044 0.000 0.804 115 A HN 0.628 nan 8.150 nan 0.000 0.479 116 A N -2.219 120.597 122.820 -0.007 0.000 2.470 116 A HA 0.483 4.803 4.320 -0.000 0.000 0.251 116 A C 1.532 179.098 177.584 -0.029 0.000 1.245 116 A CA 0.894 52.908 52.037 -0.039 0.000 0.932 116 A CB -0.377 18.589 19.000 -0.057 0.000 1.037 116 A HN 1.686 nan 8.150 nan 0.000 0.522 117 G N -0.929 107.865 108.800 -0.009 0.000 2.157 117 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.248 117 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.248 117 G C 0.769 175.664 174.900 -0.009 0.000 0.979 117 G CA 0.175 45.267 45.100 -0.012 0.000 0.650 117 G HN 1.503 nan 8.290 nan 0.000 0.529 118 G N 0.126 108.924 108.800 -0.003 0.000 2.299 118 G HA2 0.488 4.448 3.960 -0.000 0.000 0.256 118 G HA3 0.488 4.448 3.960 -0.000 0.000 0.256 118 G C 0.174 175.089 174.900 0.025 0.000 1.259 118 G CA 1.207 46.312 45.100 0.008 0.000 0.943 118 G HN 1.285 nan 8.290 nan 0.000 0.479 119 S N 1.182 116.905 115.700 0.038 0.000 2.532 119 S HA 0.687 5.157 4.470 -0.000 0.000 0.299 119 S C -0.652 174.027 174.600 0.132 0.000 1.105 119 S CA -0.618 57.633 58.200 0.086 0.000 1.018 119 S CB 1.564 64.798 63.200 0.057 0.000 1.021 119 S HN 0.608 nan 8.310 nan 0.000 0.483 120 V N 4.210 124.222 119.914 0.164 0.000 2.808 120 V HA 0.490 4.610 4.120 -0.000 0.000 0.308 120 V C -0.220 175.899 176.094 0.042 0.000 1.099 120 V CA -0.887 61.480 62.300 0.112 0.000 0.920 120 V CB 1.829 33.673 31.823 0.035 0.000 1.014 120 V HN 0.942 nan 8.190 nan 0.000 0.425 121 E N 2.625 122.747 120.200 -0.130 0.000 2.313 121 E HA 0.471 4.821 4.350 -0.000 0.000 0.272 121 E C -1.300 175.128 176.600 -0.287 0.000 1.038 121 E CA -0.262 55.820 56.400 -0.530 0.000 0.863 121 E CB 1.233 30.478 29.700 -0.759 0.000 1.060 121 E HN 0.754 nan 8.360 nan 0.000 0.402 122 D N 2.023 122.253 120.400 -0.283 0.000 2.599 122 D HA 0.108 4.748 4.640 -0.000 0.000 0.252 122 D C 0.878 177.048 176.300 -0.218 0.000 1.232 122 D CA -0.511 53.355 54.000 -0.222 0.000 0.819 122 D CB 1.237 41.917 40.800 -0.199 0.000 1.401 122 D HN 0.542 nan 8.370 nan 0.000 0.429 123 I N -0.743 119.675 120.570 -0.253 0.000 2.546 123 I HA 0.052 4.222 4.170 -0.000 0.000 0.255 123 I C 0.090 176.093 176.117 -0.189 0.000 1.163 123 I CA 0.803 61.989 61.300 -0.189 0.000 1.457 123 I CB -0.237 37.686 38.000 -0.128 0.000 1.092 123 I HN 0.289 nan 8.210 nan 0.000 0.434 124 Y N -0.052 120.091 120.300 -0.261 0.000 2.638 124 Y HA 0.874 5.424 4.550 -0.000 0.000 0.335 124 Y C -0.935 174.857 175.900 -0.179 0.000 1.155 124 Y CA -1.383 56.553 58.100 -0.273 0.000 1.046 124 Y CB 0.647 38.823 38.460 -0.474 0.000 1.303 124 Y HN 0.081 nan 8.280 nan 0.000 0.460 125 A N 1.005 123.859 122.820 0.056 0.000 2.610 125 A HA 0.841 5.161 4.320 -0.000 0.000 0.291 125 A C -1.390 176.123 177.584 -0.119 0.000 1.086 125 A CA -0.169 51.881 52.037 0.021 0.000 0.677 125 A CB 1.548 20.598 19.000 0.083 0.000 1.278 125 A HN 1.329 nan 8.150 nan 0.000 0.414 126 S N -0.875 114.737 115.700 -0.146 0.000 2.618 126 S HA 0.923 5.393 4.470 -0.000 0.000 0.277 126 S C -0.618 174.065 174.600 0.137 0.000 1.138 126 S CA 0.390 58.540 58.200 -0.083 0.000 0.844 126 S CB 1.797 64.829 63.200 -0.280 0.000 1.127 126 S HN 2.204 nan 8.310 nan 0.000 0.474 127 T N -0.592 114.022 114.554 0.100 0.000 2.821 127 T HA 0.854 5.204 4.350 -0.000 0.000 0.306 127 T C 0.228 174.984 174.700 0.094 0.000 1.313 127 T CA 0.000 62.169 62.100 0.115 0.000 1.012 127 T CB 0.612 69.537 68.868 0.094 0.000 1.298 127 T HN 2.200 nan 8.240 nan 0.000 0.502 128 G N 0.704 109.557 108.800 0.088 0.000 2.661 128 G HA2 0.067 4.027 3.960 -0.000 0.000 0.685 128 G HA3 0.067 4.027 3.960 -0.000 0.000 0.685 128 G C 0.690 175.643 174.900 0.089 0.000 1.298 128 G CA 0.437 45.587 45.100 0.083 0.000 0.855 128 G HN 2.020 nan 8.290 nan 0.000 0.560 129 S N -1.072 114.683 115.700 0.092 0.000 2.442 129 S HA 0.121 4.591 4.470 -0.000 0.000 0.236 129 S C 2.262 176.957 174.600 0.157 0.000 1.007 129 S CA 1.855 60.117 58.200 0.103 0.000 0.965 129 S CB -0.028 63.235 63.200 0.105 0.000 0.773 129 S HN 2.115 nan 8.310 nan 0.000 0.504 130 G N 1.405 110.318 108.800 0.189 0.000 2.985 130 G HA2 0.107 4.067 3.960 -0.000 0.000 0.209 130 G HA3 0.107 4.067 3.960 -0.000 0.000 0.209 130 G C 1.430 176.486 174.900 0.260 0.000 1.165 130 G CA 0.438 45.733 45.100 0.325 0.000 0.776 130 G HN 0.680 nan 8.290 nan 0.000 0.541 131 S N 1.511 117.298 115.700 0.145 0.000 2.382 131 S HA -0.026 4.444 4.470 -0.000 0.000 0.228 131 S C 0.074 174.791 174.600 0.194 0.000 1.027 131 S CA 0.945 59.244 58.200 0.164 0.000 0.991 131 S CB -0.923 62.403 63.200 0.210 0.000 0.823 131 S HN 0.256 nan 8.310 nan 0.000 0.469 132 P HA -0.002 nan 4.420 nan 0.000 0.216 132 P C 0.909 178.137 177.300 -0.120 0.000 1.150 132 P CA 0.936 63.957 63.100 -0.131 0.000 0.837 132 P CB -0.222 31.220 31.700 -0.430 0.000 0.786 133 F N -0.956 119.051 119.950 0.095 0.000 2.146 133 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 133 F C 2.385 178.213 175.800 0.046 0.000 1.096 133 F CA 0.945 58.981 58.000 0.059 0.000 1.275 133 F CB -1.815 37.207 39.000 0.036 0.000 1.008 133 F HN -0.272 nan 8.300 nan 0.000 0.480 134 V N -1.013 119.016 119.914 0.193 0.000 2.287 134 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 134 V C 2.102 178.182 176.094 -0.023 0.000 1.053 134 V CA 1.822 64.145 62.300 0.038 0.000 1.027 134 V CB -0.899 30.895 31.823 -0.047 0.000 0.646 134 V HN 0.275 nan 8.190 nan 0.000 0.447 135 Y N 1.295 121.603 120.300 0.013 0.000 2.315 135 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 135 Y C 2.421 178.329 175.900 0.013 0.000 1.154 135 Y CA 1.495 59.607 58.100 0.020 0.000 1.229 135 Y CB -0.941 37.540 38.460 0.034 0.000 0.980 135 Y HN 0.276 nan 8.280 nan 0.000 0.540 136 G N -0.765 108.130 108.800 0.159 0.000 2.433 136 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 136 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 136 G C 1.803 176.742 174.900 0.065 0.000 1.186 136 G CA 1.345 46.510 45.100 0.109 0.000 0.779 136 G HN 0.260 nan 8.290 nan 0.000 0.543 137 V N 1.161 121.100 119.914 0.041 0.000 2.295 137 V HA -0.149 3.970 4.120 -0.000 0.000 0.246 137 V C 2.937 179.006 176.094 -0.041 0.000 1.049 137 V CA 1.574 63.877 62.300 0.004 0.000 1.024 137 V CB -0.560 31.259 31.823 -0.007 0.000 0.648 137 V HN 0.328 nan 8.190 nan 0.000 0.447 138 L N -0.573 120.572 121.223 -0.130 0.000 2.046 138 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 138 L C 2.763 179.551 176.870 -0.137 0.000 1.077 138 L CA 1.361 56.024 54.840 -0.295 0.000 0.747 138 L CB -0.719 40.861 42.059 -0.798 0.000 0.896 138 L HN 0.329 nan 8.230 nan 0.000 0.432 139 E N -0.295 119.913 120.200 0.014 0.000 2.118 139 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 139 E C 2.368 179.028 176.600 0.100 0.000 0.992 139 E CA 1.648 58.129 56.400 0.135 0.000 0.804 139 E CB -0.064 29.727 29.700 0.153 0.000 0.741 139 E HN 0.311 nan 8.360 nan 0.000 0.458 140 S N -0.444 115.292 115.700 0.060 0.000 2.425 140 S HA -0.041 4.429 4.470 -0.000 0.000 0.225 140 S C 1.646 176.271 174.600 0.041 0.000 1.024 140 S CA 0.731 58.962 58.200 0.050 0.000 0.951 140 S CB 0.219 63.441 63.200 0.037 0.000 0.796 140 S HN 0.197 nan 8.310 nan 0.000 0.498 141 Q N -1.253 118.566 119.800 0.030 0.000 2.316 141 Q HA 0.222 4.562 4.340 -0.000 0.000 0.235 141 Q C -0.433 175.578 176.000 0.018 0.000 0.863 141 Q CA -0.286 55.524 55.803 0.013 0.000 0.939 141 Q CB 0.408 29.142 28.738 -0.007 0.000 1.108 141 Q HN 0.649 nan 8.270 nan 0.000 0.522 142 Y N 1.482 121.726 120.300 -0.094 0.000 2.511 142 Y HA 0.168 4.717 4.550 -0.000 0.000 0.332 142 Y C -0.412 175.481 175.900 -0.012 0.000 1.177 142 Y CA 0.286 58.329 58.100 -0.094 0.000 1.422 142 Y CB 0.921 39.260 38.460 -0.202 0.000 1.271 142 Y HN -0.211 nan 8.280 nan 0.000 0.550 143 S N 4.077 119.320 115.700 -0.761 0.000 2.536 143 S HA 0.252 4.722 4.470 -0.000 0.000 0.287 143 S C 0.532 174.561 174.600 -0.952 0.000 1.101 143 S CA -0.697 57.126 58.200 -0.628 0.000 0.950 143 S CB 1.487 64.517 63.200 -0.284 0.000 1.056 143 S HN 0.931 nan 8.310 nan 0.000 0.481 144 E N 2.245 122.142 120.200 -0.505 0.000 2.160 144 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 144 E C 1.068 177.565 176.600 -0.172 0.000 0.991 144 E CA 1.178 57.444 56.400 -0.224 0.000 0.810 144 E CB 0.108 29.799 29.700 -0.016 0.000 0.742 144 E HN 0.539 nan 8.360 nan 0.000 0.466 145 K N -0.100 120.202 120.400 -0.163 0.000 2.487 145 K HA 0.069 4.389 4.320 -0.000 0.000 0.192 145 K C 0.417 176.947 176.600 -0.118 0.000 1.027 145 K CA 0.004 56.226 56.287 -0.108 0.000 1.054 145 K CB 0.087 32.538 32.500 -0.080 0.000 0.824 145 K HN 0.191 nan 8.250 nan 0.000 0.510 146 M N 1.859 121.354 119.600 -0.175 0.000 2.252 146 M HA -0.058 4.422 4.480 -0.000 0.000 0.329 146 M C 0.958 177.205 176.300 -0.088 0.000 1.101 146 M CA 0.564 55.781 55.300 -0.139 0.000 1.117 146 M CB 0.280 32.773 32.600 -0.180 0.000 1.563 146 M HN 0.110 nan 8.290 nan 0.000 0.445 147 T N -0.946 113.569 114.554 -0.065 0.000 2.847 147 T HA 0.269 4.619 4.350 -0.000 0.000 0.279 147 T C 1.087 175.764 174.700 -0.038 0.000 0.984 147 T CA -1.150 60.923 62.100 -0.045 0.000 0.988 147 T CB 0.961 69.807 68.868 -0.037 0.000 1.040 147 T HN 0.424 nan 8.240 nan 0.000 0.528 148 V N 1.514 121.411 119.914 -0.028 0.000 2.392 148 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 148 V C 2.335 178.414 176.094 -0.026 0.000 1.059 148 V CA 2.350 64.636 62.300 -0.023 0.000 1.051 148 V CB -1.042 30.770 31.823 -0.019 0.000 0.658 148 V HN 0.894 nan 8.190 nan 0.000 0.455 149 D N -0.399 119.985 120.400 -0.027 0.000 2.117 149 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 149 D C 2.240 178.522 176.300 -0.030 0.000 0.982 149 D CA 1.196 55.180 54.000 -0.027 0.000 0.828 149 D CB -0.163 40.623 40.800 -0.024 0.000 0.967 149 D HN 0.531 nan 8.370 nan 0.000 0.464 150 E N 0.153 120.331 120.200 -0.036 0.000 2.077 150 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 150 E C 2.274 178.849 176.600 -0.041 0.000 0.989 150 E CA 1.006 57.381 56.400 -0.042 0.000 0.800 150 E CB -0.231 29.436 29.700 -0.055 0.000 0.746 150 E HN 0.326 nan 8.360 nan 0.000 0.452 151 G N 0.878 109.655 108.800 -0.038 0.000 2.418 151 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 151 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 151 G C 1.738 176.627 174.900 -0.018 0.000 1.158 151 G CA 0.662 45.749 45.100 -0.021 0.000 0.771 151 G HN 0.121 nan 8.290 nan 0.000 0.545 152 V N 1.244 121.144 119.914 -0.024 0.000 2.407 152 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 152 V C 2.553 178.630 176.094 -0.028 0.000 1.055 152 V CA 2.114 64.397 62.300 -0.028 0.000 1.049 152 V CB -0.348 31.457 31.823 -0.031 0.000 0.662 152 V HN 0.261 nan 8.190 nan 0.000 0.455 153 D N -0.219 120.164 120.400 -0.027 0.000 2.117 153 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 153 D C 1.988 178.271 176.300 -0.027 0.000 0.987 153 D CA 1.102 55.086 54.000 -0.027 0.000 0.829 153 D CB -0.301 40.483 40.800 -0.026 0.000 0.961 153 D HN 0.339 nan 8.370 nan 0.000 0.460 154 L N 1.110 122.316 121.223 -0.028 0.000 1.990 154 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 154 L C 2.464 179.313 176.870 -0.035 0.000 1.072 154 L CA 1.676 56.498 54.840 -0.029 0.000 0.755 154 L CB -0.746 41.300 42.059 -0.022 0.000 0.889 154 L HN 0.074 nan 8.230 nan 0.000 0.432 155 V N -2.488 117.406 119.914 -0.034 0.000 2.358 155 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 155 V C 2.441 178.515 176.094 -0.034 0.000 1.047 155 V CA 1.931 64.206 62.300 -0.041 0.000 1.035 155 V CB -1.033 30.767 31.823 -0.038 0.000 0.658 155 V HN 0.462 nan 8.190 nan 0.000 0.452 156 I N 0.232 120.785 120.570 -0.030 0.000 2.208 156 I HA -0.223 3.946 4.170 -0.000 0.000 0.245 156 I C 3.112 179.214 176.117 -0.024 0.000 1.097 156 I CA 2.066 63.351 61.300 -0.026 0.000 1.363 156 I CB -0.402 37.583 38.000 -0.025 0.000 1.051 156 I HN 0.246 nan 8.210 nan 0.000 0.413 157 R N 0.574 121.060 120.500 -0.025 0.000 2.066 157 R HA -0.122 4.217 4.340 -0.000 0.000 0.232 157 R C 2.491 178.780 176.300 -0.018 0.000 1.131 157 R CA 1.452 57.539 56.100 -0.021 0.000 0.955 157 R CB -0.558 29.730 30.300 -0.021 0.000 0.851 157 R HN 0.364 nan 8.270 nan 0.000 0.432 158 A N 1.618 124.423 122.820 -0.025 0.000 1.865 158 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 158 A C 2.190 179.773 177.584 -0.001 0.000 1.191 158 A CA 1.466 53.491 52.037 -0.020 0.000 0.623 158 A CB -0.627 18.338 19.000 -0.058 0.000 0.826 158 A HN 0.201 nan 8.150 nan 0.000 0.444 159 I N -0.105 120.459 120.570 -0.010 0.000 2.394 159 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 159 I C 2.532 178.643 176.117 -0.009 0.000 1.136 159 I CA 1.348 62.647 61.300 -0.001 0.000 1.425 159 I CB -0.289 37.707 38.000 -0.007 0.000 1.079 159 I HN 0.243 nan 8.210 nan 0.000 0.425 160 S N 0.899 116.588 115.700 -0.018 0.000 2.383 160 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 160 S C 2.284 176.858 174.600 -0.043 0.000 1.026 160 S CA 1.200 59.383 58.200 -0.028 0.000 0.981 160 S CB -0.282 62.903 63.200 -0.025 0.000 0.818 160 S HN 0.537 nan 8.310 nan 0.000 0.472 161 A N 1.959 124.759 122.820 -0.034 0.000 1.858 161 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 161 A C 2.416 179.930 177.584 -0.116 0.000 1.190 161 A CA 1.771 53.777 52.037 -0.051 0.000 0.617 161 A CB -1.309 17.695 19.000 0.006 0.000 0.827 161 A HN 0.518 nan 8.150 nan 0.000 0.443 162 A N -0.281 122.519 122.820 -0.034 0.000 1.917 162 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 162 A C 2.108 179.610 177.584 -0.135 0.000 1.182 162 A CA 2.067 54.087 52.037 -0.029 0.000 0.633 162 A CB -0.489 18.588 19.000 0.129 0.000 0.819 162 A HN 0.568 nan 8.150 nan 0.000 0.448 163 K N -0.807 119.545 120.400 -0.081 0.000 2.148 163 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 163 K C 2.128 178.659 176.600 -0.115 0.000 1.050 163 K CA 1.182 57.426 56.287 -0.072 0.000 0.942 163 K CB -0.072 32.404 32.500 -0.041 0.000 0.724 163 K HN 0.418 nan 8.250 nan 0.000 0.446 164 Q N 0.005 119.714 119.800 -0.152 0.000 2.369 164 Q HA -0.036 4.304 4.340 -0.000 0.000 0.206 164 Q C 1.224 177.089 176.000 -0.226 0.000 0.963 164 Q CA 0.994 56.704 55.803 -0.155 0.000 0.894 164 Q CB 0.456 29.115 28.738 -0.132 0.000 0.965 164 Q HN 0.199 nan 8.270 nan 0.000 0.475 165 R N -0.323 119.935 120.500 -0.403 0.000 2.531 165 R HA 0.156 4.496 4.340 -0.000 0.000 0.316 165 R C -0.471 175.566 176.300 -0.438 0.000 0.955 165 R CA -0.010 55.767 56.100 -0.538 0.000 1.120 165 R CB 0.840 30.512 30.300 -1.048 0.000 1.361 165 R HN 0.017 nan 8.270 nan 0.000 0.534 166 D N 0.560 120.799 120.400 -0.268 0.000 2.471 166 D HA 0.078 4.718 4.640 -0.000 0.000 0.245 166 D C 0.934 177.232 176.300 -0.002 0.000 1.116 166 D CA -0.203 53.792 54.000 -0.008 0.000 0.853 166 D CB 1.554 42.431 40.800 0.129 0.000 1.123 166 D HN -0.041 nan 8.370 nan 0.000 0.540 167 S N 2.429 118.141 115.700 0.021 0.000 2.481 167 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 167 S C 1.732 176.355 174.600 0.037 0.000 0.996 167 S CA 0.560 58.772 58.200 0.020 0.000 0.942 167 S CB 0.012 63.226 63.200 0.023 0.000 0.768 167 S HN 0.403 nan 8.310 nan 0.000 0.520 168 A N 0.641 123.493 122.820 0.055 0.000 2.208 168 A HA 0.449 4.769 4.320 -0.000 0.000 0.209 168 A C 0.985 178.602 177.584 0.056 0.000 1.161 168 A CA -0.031 52.042 52.037 0.060 0.000 0.782 168 A CB -0.140 18.902 19.000 0.071 0.000 0.816 168 A HN 0.434 nan 8.150 nan 0.000 0.477 169 S N -1.058 114.671 115.700 0.047 0.000 2.501 169 S HA 0.730 5.199 4.470 -0.000 0.000 0.301 169 S C 0.077 174.689 174.600 0.020 0.000 1.096 169 S CA 0.038 58.261 58.200 0.039 0.000 1.063 169 S CB 1.752 64.979 63.200 0.046 0.000 1.042 169 S HN 1.012 nan 8.310 nan 0.000 0.494 170 G N 0.133 108.944 108.800 0.020 0.000 2.322 170 G HA2 0.625 4.585 3.960 -0.000 0.000 0.295 170 G HA3 0.625 4.585 3.960 -0.000 0.000 0.295 170 G C -0.350 174.558 174.900 0.013 0.000 1.369 170 G CA 0.339 45.446 45.100 0.011 0.000 0.821 170 G HN 1.414 nan 8.290 nan 0.000 0.536 171 G N -1.150 107.655 108.800 0.008 0.000 2.660 171 G HA2 0.344 4.304 3.960 -0.000 0.000 0.247 171 G HA3 0.344 4.304 3.960 -0.000 0.000 0.247 171 G C 0.036 174.936 174.900 0.000 0.000 1.328 171 G CA 0.407 45.512 45.100 0.009 0.000 0.884 171 G HN 1.988 nan 8.290 nan 0.000 0.531 172 M N 0.276 119.874 119.600 -0.002 0.000 2.245 172 M HA 0.561 5.041 4.480 -0.000 0.000 0.344 172 M C 0.678 176.970 176.300 -0.014 0.000 1.170 172 M CA -0.154 55.141 55.300 -0.009 0.000 1.135 172 M CB 0.101 32.695 32.600 -0.011 0.000 1.574 172 M HN 0.428 nan 8.290 nan 0.000 0.452 173 I N 4.185 124.745 120.570 -0.017 0.000 2.416 173 I HA 0.147 4.316 4.170 -0.000 0.000 0.288 173 I C -0.450 175.651 176.117 -0.028 0.000 1.051 173 I CA -0.375 60.913 61.300 -0.021 0.000 1.375 173 I CB 0.602 38.590 38.000 -0.021 0.000 1.407 173 I HN 0.564 nan 8.210 nan 0.000 0.516 174 D N 5.647 126.026 120.400 -0.034 0.000 2.163 174 D HA 0.560 5.200 4.640 -0.000 0.000 0.248 174 D C -0.679 175.593 176.300 -0.046 0.000 1.035 174 D CA -0.098 53.876 54.000 -0.044 0.000 0.872 174 D CB 2.270 43.036 40.800 -0.058 0.000 1.183 174 D HN 0.045 nan 8.370 nan 0.000 0.445 175 V N 0.737 120.618 119.914 -0.055 0.000 2.760 175 V HA 0.834 4.953 4.120 -0.000 0.000 0.309 175 V C -0.435 175.591 176.094 -0.113 0.000 1.077 175 V CA -0.914 61.343 62.300 -0.071 0.000 0.910 175 V CB 1.833 33.620 31.823 -0.061 0.000 1.008 175 V HN 0.694 nan 8.190 nan 0.000 0.424 176 A N 3.459 126.176 122.820 -0.172 0.000 2.374 176 A HA 0.952 5.271 4.320 -0.000 0.000 0.317 176 A C -1.151 176.261 177.584 -0.286 0.000 1.094 176 A CA -0.648 51.179 52.037 -0.349 0.000 0.765 176 A CB 2.004 20.586 19.000 -0.696 0.000 1.268 176 A HN 0.754 nan 8.150 nan 0.000 0.438 177 V N 2.683 122.426 119.914 -0.284 0.000 2.487 177 V HA 0.448 4.568 4.120 -0.000 0.000 0.298 177 V C -0.609 175.393 176.094 -0.153 0.000 1.028 177 V CA -0.148 62.056 62.300 -0.160 0.000 0.860 177 V CB 1.348 33.116 31.823 -0.092 0.000 0.991 177 V HN 0.715 nan 8.190 nan 0.000 0.427 178 I N 4.845 125.375 120.570 -0.066 0.000 2.382 178 I HA 0.627 4.797 4.170 -0.000 0.000 0.286 178 I C 0.157 176.323 176.117 0.082 0.000 1.002 178 I CA -0.131 61.193 61.300 0.040 0.000 1.135 178 I CB 2.022 40.092 38.000 0.116 0.000 1.288 178 I HN 0.784 nan 8.210 nan 0.000 0.448 179 T N 1.305 115.934 114.554 0.124 0.000 2.896 179 T HA 0.448 4.798 4.350 -0.000 0.000 0.297 179 T C 0.541 175.331 174.700 0.149 0.000 1.108 179 T CA -0.844 61.313 62.100 0.096 0.000 1.004 179 T CB 2.484 71.385 68.868 0.055 0.000 1.159 179 T HN 0.502 nan 8.240 nan 0.000 0.499 180 R N 1.065 121.588 120.500 0.038 0.000 2.081 180 R HA 0.040 4.380 4.340 -0.000 0.000 0.235 180 R C 2.321 178.676 176.300 0.092 0.000 1.131 180 R CA 1.883 57.960 56.100 -0.038 0.000 0.960 180 R CB -0.497 29.742 30.300 -0.102 0.000 0.856 180 R HN 0.774 nan 8.270 nan 0.000 0.436 181 K N -0.176 120.268 120.400 0.073 0.000 1.978 181 K HA -0.155 4.165 4.320 -0.000 0.000 0.214 181 K C 0.427 177.096 176.600 0.115 0.000 1.049 181 K CA 2.120 58.454 56.287 0.078 0.000 0.939 181 K CB -0.089 32.439 32.500 0.046 0.000 0.721 181 K HN 0.221 nan 8.250 nan 0.000 0.441 182 D N -0.428 120.041 120.400 0.115 0.000 2.395 182 D HA 0.139 4.779 4.640 -0.000 0.000 0.213 182 D C 0.797 177.172 176.300 0.124 0.000 1.110 182 D CA 0.691 54.751 54.000 0.100 0.000 0.835 182 D CB 0.778 41.612 40.800 0.058 0.000 0.965 182 D HN 0.516 nan 8.370 nan 0.000 0.505 183 G N 1.599 110.537 108.800 0.231 0.000 2.601 183 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.261 183 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.261 183 G C -0.397 174.605 174.900 0.170 0.000 1.289 183 G CA -0.387 44.830 45.100 0.195 0.000 0.920 183 G HN 0.325 nan 8.290 nan 0.000 0.571 184 Y N 0.570 120.862 120.300 -0.013 0.000 2.480 184 Y HA 0.495 5.044 4.550 -0.000 0.000 0.341 184 Y C 0.396 176.294 175.900 -0.003 0.000 1.031 184 Y CA -0.248 57.856 58.100 0.007 0.000 1.295 184 Y CB 0.608 39.058 38.460 -0.016 0.000 1.162 184 Y HN 0.493 nan 8.280 nan 0.000 0.523 185 V N 7.215 127.066 119.914 -0.104 0.000 2.407 185 V HA 0.215 4.335 4.120 -0.000 0.000 0.291 185 V C -0.376 175.613 176.094 -0.175 0.000 1.018 185 V CA -1.041 61.230 62.300 -0.047 0.000 0.842 185 V CB 1.493 33.299 31.823 -0.029 0.000 0.996 185 V HN 0.638 nan 8.190 nan 0.000 0.426 186 Q N 4.564 124.337 119.800 -0.045 0.000 2.323 186 Q HA 0.391 4.731 4.340 -0.000 0.000 0.257 186 Q C -0.506 175.469 176.000 -0.042 0.000 1.022 186 Q CA -0.339 55.431 55.803 -0.055 0.000 0.919 186 Q CB 0.865 29.652 28.738 0.082 0.000 1.220 186 Q HN 0.646 nan 8.270 nan 0.000 0.427 187 L N 6.053 127.236 121.223 -0.066 0.000 2.514 187 L HA 0.083 4.423 4.340 -0.000 0.000 0.280 187 L C -1.906 174.947 176.870 -0.028 0.000 1.223 187 L CA -1.414 53.400 54.840 -0.043 0.000 0.864 187 L CB -0.303 41.728 42.059 -0.048 0.000 1.118 187 L HN 0.425 nan 8.230 nan 0.000 0.494 188 P HA 0.133 nan 4.420 nan 0.000 0.274 188 P C 0.514 177.804 177.300 -0.016 0.000 1.231 188 P CA -0.411 62.681 63.100 -0.014 0.000 0.790 188 P CB 0.702 32.396 31.700 -0.009 0.000 0.951 189 T N 0.911 115.457 114.554 -0.014 0.000 2.684 189 T HA -0.211 4.138 4.350 -0.000 0.000 0.267 189 T C 1.202 175.894 174.700 -0.013 0.000 1.036 189 T CA 2.319 64.410 62.100 -0.015 0.000 1.148 189 T CB -1.024 67.836 68.868 -0.012 0.000 0.863 189 T HN 0.692 nan 8.240 nan 0.000 0.436 190 D N 0.803 121.196 120.400 -0.011 0.000 2.178 190 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 190 D C 2.053 178.346 176.300 -0.011 0.000 0.980 190 D CA 1.055 55.049 54.000 -0.010 0.000 0.842 190 D CB -0.429 40.367 40.800 -0.008 0.000 0.948 190 D HN 0.438 nan 8.370 nan 0.000 0.472 191 Q N -0.022 119.770 119.800 -0.013 0.000 2.083 191 Q HA -0.093 4.247 4.340 -0.000 0.000 0.198 191 Q C 2.185 178.175 176.000 -0.017 0.000 0.969 191 Q CA 1.003 56.797 55.803 -0.015 0.000 0.838 191 Q CB -0.053 28.675 28.738 -0.016 0.000 0.900 191 Q HN 0.444 nan 8.270 nan 0.000 0.436 192 I N 0.715 121.274 120.570 -0.019 0.000 2.179 192 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 192 I C 2.159 178.266 176.117 -0.018 0.000 1.088 192 I CA 1.351 62.639 61.300 -0.021 0.000 1.357 192 I CB -0.210 37.776 38.000 -0.023 0.000 1.051 192 I HN 0.252 nan 8.210 nan 0.000 0.409 193 E N 0.215 120.406 120.200 -0.015 0.000 2.085 193 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 193 E C 2.279 178.871 176.600 -0.013 0.000 0.994 193 E CA 1.725 58.117 56.400 -0.013 0.000 0.801 193 E CB -0.150 29.544 29.700 -0.011 0.000 0.743 193 E HN 0.390 nan 8.360 nan 0.000 0.453 194 S N 0.626 116.319 115.700 -0.013 0.000 2.353 194 S HA -0.232 4.238 4.470 -0.000 0.000 0.222 194 S C 1.942 176.534 174.600 -0.013 0.000 1.035 194 S CA 1.452 59.645 58.200 -0.012 0.000 1.025 194 S CB -0.100 63.093 63.200 -0.012 0.000 0.902 194 S HN 0.156 nan 8.310 nan 0.000 0.440 195 R N 0.147 120.638 120.500 -0.015 0.000 2.096 195 R HA 0.068 4.407 4.340 -0.000 0.000 0.235 195 R C 2.376 178.666 176.300 -0.016 0.000 1.127 195 R CA 1.632 57.722 56.100 -0.017 0.000 0.968 195 R CB -0.504 29.785 30.300 -0.019 0.000 0.861 195 R HN 0.486 nan 8.270 nan 0.000 0.440 196 I N 0.312 120.873 120.570 -0.016 0.000 2.163 196 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 196 I C 2.805 178.914 176.117 -0.014 0.000 1.085 196 I CA 1.336 62.626 61.300 -0.016 0.000 1.347 196 I CB -0.247 37.744 38.000 -0.015 0.000 1.044 196 I HN 0.176 nan 8.210 nan 0.000 0.408 197 R N 1.188 121.680 120.500 -0.013 0.000 2.070 197 R HA -0.232 4.108 4.340 -0.000 0.000 0.233 197 R C 2.467 178.760 176.300 -0.012 0.000 1.137 197 R CA 1.721 57.814 56.100 -0.012 0.000 0.945 197 R CB -0.261 30.032 30.300 -0.010 0.000 0.845 197 R HN 0.152 nan 8.270 nan 0.000 0.430 198 K N 0.923 121.316 120.400 -0.012 0.000 2.152 198 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 198 K C 1.841 178.433 176.600 -0.013 0.000 1.048 198 K CA 1.420 57.700 56.287 -0.012 0.000 0.933 198 K CB -0.121 32.372 32.500 -0.013 0.000 0.721 198 K HN 0.294 nan 8.250 nan 0.000 0.447 199 L N -0.195 121.019 121.223 -0.014 0.000 2.554 199 L HA 0.084 4.424 4.340 -0.000 0.000 0.226 199 L C 1.031 177.893 176.870 -0.013 0.000 1.137 199 L CA 0.575 55.406 54.840 -0.014 0.000 0.863 199 L CB 0.010 42.059 42.059 -0.016 0.000 0.985 199 L HN 0.485 nan 8.230 nan 0.000 0.451 200 G N 0.229 109.022 108.800 -0.013 0.000 2.204 200 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 200 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 200 G C 0.031 174.923 174.900 -0.013 0.000 1.062 200 G CA 0.053 45.146 45.100 -0.012 0.000 0.798 200 G HN 0.206 nan 8.290 nan 0.000 0.496 201 L N -1.289 119.926 121.223 -0.014 0.000 2.902 201 L HA 0.835 5.175 4.340 -0.000 0.000 0.229 201 L C 1.320 178.180 176.870 -0.016 0.000 1.324 201 L CA -1.399 53.431 54.840 -0.016 0.000 1.230 201 L CB 0.683 42.731 42.059 -0.018 0.000 2.134 201 L HN 0.173 nan 8.230 nan 0.000 0.567 202 I N -1.642 118.917 120.570 -0.018 0.000 3.516 202 I HA 0.329 4.499 4.170 -0.000 0.000 0.307 202 I C -0.255 175.852 176.117 -0.017 0.000 1.157 202 I CA -1.117 60.172 61.300 -0.017 0.000 0.983 202 I CB 1.563 39.552 38.000 -0.018 0.000 1.351 202 I HN 0.387 nan 8.210 nan 0.000 0.484 203 L N 0.000 121.214 121.223 -0.014 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 203 L CB 0.000 42.051 42.059 -0.012 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502