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 3ddj_1_A DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXNIE TLXIKNPPIL SKEDRLGSAF KKINEGGIGR IIVANEKIEG DATA SEQUENCE LLTTRDLLST VESYCXXXCS QGDLYHISTT PIIDYXTPNP VTVYNTSDEF DATA SEQUENCE TAINIXVTRN FGSLPVVDIN DKPVGIVTER EFLLLYKDLD EIFPVKVFXS DATA SEQUENCE TKVQTIYKEV RLDQAVKLXL RRGFRRLPVI DDDNKVVGIV TVVNAIKQLA DATA SEQUENCE KAVDKLDPDY FYGKVVKDVX VTNLVTIDEL ASVNRAAAEX IVKRIGSLLI DATA SEQUENCE LNKDNTIRGI ITERDLLIAL HHILVXEKFK EK 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.624 175.510 0.190 0.000 1.280 -5 N CA 0.000 53.181 53.050 0.219 0.000 0.885 -5 N CB 0.000 38.579 38.487 0.153 0.000 1.341 -4 L N -0.648 120.618 121.223 0.072 0.000 2.179 -4 L HA 0.108 4.453 4.340 0.009 0.000 0.208 -4 L C 2.046 178.850 176.870 -0.110 0.000 1.096 -4 L CA 1.207 56.020 54.840 -0.044 0.000 0.779 -4 L CB -0.322 41.649 42.059 -0.147 0.000 0.922 -4 L HN 0.504 nan 8.230 nan 0.000 0.443 -3 Y N -0.807 119.444 120.300 -0.083 0.000 2.274 -3 Y HA -0.187 4.368 4.550 0.008 0.000 0.290 -3 Y C 2.092 177.854 175.900 -0.230 0.000 1.145 -3 Y CA 1.435 59.409 58.100 -0.210 0.000 1.203 -3 Y CB -0.341 37.911 38.460 -0.345 0.000 0.984 -3 Y HN 0.041 nan 8.280 nan 0.000 0.533 -2 F N -0.898 119.148 119.950 0.160 0.000 2.710 -2 F HA -0.018 4.514 4.527 0.009 0.000 0.298 -2 F C 1.787 177.629 175.800 0.072 0.000 1.137 -2 F CA 0.741 58.808 58.000 0.112 0.000 1.444 -2 F CB -0.316 38.735 39.000 0.085 0.000 1.111 -2 F HN 0.053 nan 8.300 nan 0.000 0.580 -1 Q N -0.072 119.843 119.800 0.191 0.000 2.282 -1 Q HA 0.192 4.537 4.340 0.009 0.000 0.206 -1 Q C 1.556 177.591 176.000 0.060 0.000 0.878 -1 Q CA -0.136 55.733 55.803 0.110 0.000 0.944 -1 Q CB 0.266 29.048 28.738 0.074 0.000 1.100 -1 Q HN 0.359 nan 8.270 nan 0.000 0.509 3 I N 0.559 121.176 120.570 0.080 0.000 2.700 3 I HA -0.066 4.109 4.170 0.009 0.000 0.261 3 I C 1.522 177.651 176.117 0.020 0.000 1.219 3 I CA 1.369 62.708 61.300 0.064 0.000 1.463 3 I CB -0.671 37.383 38.000 0.089 0.000 1.092 3 I HN 0.651 nan 8.210 nan 0.000 0.452 4 E N -0.608 119.607 120.200 0.025 0.000 2.209 4 E HA -0.217 4.139 4.350 0.009 0.000 0.196 4 E C 1.942 178.539 176.600 -0.005 0.000 0.993 4 E CA 1.591 57.996 56.400 0.008 0.000 0.819 4 E CB -0.200 29.509 29.700 0.014 0.000 0.745 4 E HN 0.505 nan 8.360 nan 0.000 0.477 5 T N 1.162 115.717 114.554 0.001 0.000 2.737 5 T HA -0.141 4.215 4.350 0.009 0.000 0.269 5 T C 1.049 175.742 174.700 -0.012 0.000 1.040 5 T CA 0.892 62.992 62.100 0.001 0.000 1.142 5 T CB 0.014 68.892 68.868 0.017 0.000 0.861 5 T HN 0.030 nan 8.240 nan 0.000 0.456 9 K N 4.387 124.775 120.400 -0.020 0.000 2.090 9 K HA 0.439 4.764 4.320 0.009 0.000 0.250 9 K C 0.232 176.824 176.600 -0.013 0.000 1.004 9 K CA -0.681 55.597 56.287 -0.014 0.000 0.919 9 K CB 0.342 32.836 32.500 -0.011 0.000 1.045 9 K HN 0.606 nan 8.250 nan 0.000 0.471 10 N N 0.396 119.090 118.700 -0.011 0.000 2.725 10 N HA -0.119 4.626 4.740 0.009 0.000 0.251 10 N C -2.427 173.075 175.510 -0.014 0.000 1.031 10 N CA 0.472 53.516 53.050 -0.011 0.000 0.720 10 N CB -1.659 36.822 38.487 -0.010 0.000 0.930 10 N HN 0.535 nan 8.380 nan 0.000 0.543 11 P HA 0.249 nan 4.420 nan 0.000 0.274 11 P C -2.495 174.793 177.300 -0.019 0.000 1.246 11 P CA -0.912 62.177 63.100 -0.018 0.000 0.795 11 P CB 0.040 31.728 31.700 -0.020 0.000 1.006 12 P HA 0.232 nan 4.420 nan 0.000 0.267 12 P C -0.344 176.941 177.300 -0.025 0.000 1.205 12 P CA 0.678 63.764 63.100 -0.022 0.000 0.765 12 P CB 0.371 32.056 31.700 -0.026 0.000 0.828 13 I N 3.490 124.046 120.570 -0.023 0.000 2.545 13 I HA 0.418 4.593 4.170 0.009 0.000 0.292 13 I C 0.073 176.176 176.117 -0.023 0.000 1.040 13 I CA -0.914 60.372 61.300 -0.023 0.000 1.068 13 I CB 1.996 39.985 38.000 -0.019 0.000 1.251 13 I HN 0.128 nan 8.210 nan 0.000 0.424 14 L N 3.482 124.690 121.223 -0.025 0.000 2.327 14 L HA 0.543 4.888 4.340 0.009 0.000 0.258 14 L C 0.013 176.871 176.870 -0.019 0.000 1.024 14 L CA -0.694 54.132 54.840 -0.022 0.000 0.825 14 L CB 2.445 44.488 42.059 -0.027 0.000 1.386 14 L HN 0.656 nan 8.230 nan 0.000 0.417 15 S N -0.774 114.917 115.700 -0.015 0.000 2.672 15 S HA 0.234 4.709 4.470 0.009 0.000 0.276 15 S C 0.700 175.293 174.600 -0.011 0.000 1.207 15 S CA -0.582 57.611 58.200 -0.012 0.000 1.002 15 S CB 1.406 64.601 63.200 -0.008 0.000 0.998 15 S HN 0.758 nan 8.310 nan 0.000 0.542 16 K N 0.308 120.702 120.400 -0.010 0.000 2.280 16 K HA -0.108 4.218 4.320 0.009 0.000 0.202 16 K C 0.838 177.437 176.600 -0.002 0.000 1.047 16 K CA 1.594 57.877 56.287 -0.007 0.000 0.942 16 K CB -0.392 32.104 32.500 -0.007 0.000 0.739 16 K HN 0.661 nan 8.250 nan 0.000 0.457 17 E N 1.487 121.686 120.200 -0.002 0.000 2.435 17 E HA 0.033 4.388 4.350 0.009 0.000 0.195 17 E C -0.027 176.573 176.600 -0.000 0.000 1.029 17 E CA 0.284 56.684 56.400 0.001 0.000 0.865 17 E CB -0.004 29.697 29.700 0.001 0.000 0.833 17 E HN 0.304 nan 8.360 nan 0.000 0.510 18 D N 1.200 121.598 120.400 -0.004 0.000 2.361 18 D HA 0.092 4.737 4.640 0.009 0.000 0.239 18 D C 0.346 176.643 176.300 -0.005 0.000 1.200 18 D CA 0.254 54.251 54.000 -0.006 0.000 0.915 18 D CB 0.743 41.537 40.800 -0.011 0.000 1.170 18 D HN -0.100 nan 8.370 nan 0.000 0.444 19 R N 0.934 121.430 120.500 -0.008 0.000 2.720 19 R HA 0.321 4.666 4.340 0.009 0.000 0.272 19 R C 1.416 177.714 176.300 -0.004 0.000 0.991 19 R CA -0.787 55.309 56.100 -0.007 0.000 1.010 19 R CB 0.634 30.920 30.300 -0.024 0.000 1.141 19 R HN 0.376 nan 8.270 nan 0.000 0.494 20 L N 0.963 122.190 121.223 0.007 0.000 2.131 20 L HA -0.135 4.210 4.340 0.009 0.000 0.210 20 L C 2.290 179.245 176.870 0.142 0.000 1.092 20 L CA 1.744 56.594 54.840 0.017 0.000 0.759 20 L CB -0.674 41.406 42.059 0.035 0.000 0.903 20 L HN 0.898 nan 8.230 nan 0.000 0.435 21 G N -0.275 108.596 108.800 0.118 0.000 2.513 21 G HA2 -0.305 3.660 3.960 0.009 0.000 0.219 21 G HA3 -0.305 3.660 3.960 0.009 0.000 0.219 21 G C 1.715 176.675 174.900 0.101 0.000 1.160 21 G CA 1.180 46.350 45.100 0.116 0.000 0.767 21 G HN 0.400 nan 8.290 nan 0.000 0.571 22 S N 1.034 116.758 115.700 0.041 0.000 2.382 22 S HA 0.014 4.489 4.470 0.009 0.000 0.228 22 S C 2.762 177.365 174.600 0.004 0.000 1.027 22 S CA 1.205 59.415 58.200 0.017 0.000 0.991 22 S CB -0.365 62.834 63.200 -0.002 0.000 0.823 22 S HN 0.635 nan 8.310 nan 0.000 0.469 23 A N 0.974 123.776 122.820 -0.031 0.000 1.898 23 A HA 0.001 4.326 4.320 0.009 0.000 0.216 23 A C 1.813 179.309 177.584 -0.146 0.000 1.181 23 A CA 1.179 53.143 52.037 -0.121 0.000 0.620 23 A CB -0.897 17.972 19.000 -0.219 0.000 0.819 23 A HN 0.440 nan 8.150 nan 0.000 0.442 24 F N 0.396 120.308 119.950 -0.062 0.000 2.202 24 F HA -0.150 4.377 4.527 -0.000 0.000 0.301 24 F C 2.296 178.063 175.800 -0.054 0.000 1.082 24 F CA 1.895 59.855 58.000 -0.066 0.000 1.313 24 F CB -0.126 38.823 39.000 -0.084 0.000 1.024 24 F HN 0.163 nan 8.300 nan 0.000 0.495 25 K N -0.115 120.355 120.400 0.116 0.000 2.103 25 K HA -0.101 4.224 4.320 0.009 0.000 0.204 25 K C 1.737 178.348 176.600 0.019 0.000 1.052 25 K CA 1.108 57.425 56.287 0.051 0.000 0.945 25 K CB -0.104 32.414 32.500 0.031 0.000 0.722 25 K HN 0.183 nan 8.250 nan 0.000 0.443 26 K N 0.268 120.667 120.400 -0.001 0.000 2.393 26 K HA 0.056 4.382 4.320 0.009 0.000 0.193 26 K C 1.694 178.278 176.600 -0.028 0.000 1.026 26 K CA -0.013 56.264 56.287 -0.016 0.000 1.064 26 K CB 0.217 32.703 32.500 -0.025 0.000 0.833 26 K HN 0.000 nan 8.250 nan 0.000 0.521 27 I N 2.030 122.576 120.570 -0.041 0.000 2.361 27 I HA -0.256 3.920 4.170 0.009 0.000 0.251 27 I C 0.682 176.781 176.117 -0.029 0.000 1.133 27 I CA 1.746 63.011 61.300 -0.059 0.000 1.413 27 I CB -0.076 37.862 38.000 -0.103 0.000 1.073 27 I HN 0.125 nan 8.210 nan 0.000 0.424 28 N N 0.058 118.751 118.700 -0.010 0.000 2.235 28 N HA 0.023 4.768 4.740 0.009 0.000 0.209 28 N C 0.049 175.557 175.510 -0.004 0.000 1.122 28 N CA -0.158 52.891 53.050 -0.002 0.000 0.845 28 N CB 0.096 38.589 38.487 0.010 0.000 1.004 28 N HN 0.371 nan 8.380 nan 0.000 0.499 29 E N 0.469 120.664 120.200 -0.008 0.000 2.480 29 E HA -0.025 4.330 4.350 0.009 0.000 0.258 29 E C 0.974 177.568 176.600 -0.009 0.000 0.984 29 E CA 0.543 56.938 56.400 -0.008 0.000 0.930 29 E CB 0.198 29.891 29.700 -0.012 0.000 0.936 29 E HN 0.382 nan 8.360 nan 0.000 0.466 30 G N 3.273 112.069 108.800 -0.007 0.000 2.175 30 G HA2 -0.350 3.615 3.960 0.009 0.000 0.265 30 G HA3 -0.350 3.615 3.960 0.009 0.000 0.265 30 G C 0.888 175.784 174.900 -0.007 0.000 0.979 30 G CA 0.471 45.566 45.100 -0.008 0.000 0.663 30 G HN 1.570 nan 8.290 nan 0.000 0.533 31 G N -1.070 107.728 108.800 -0.004 0.000 2.225 31 G HA2 -0.280 3.685 3.960 0.009 0.000 0.267 31 G HA3 -0.280 3.685 3.960 0.009 0.000 0.267 31 G C 1.079 175.979 174.900 -0.000 0.000 1.024 31 G CA 1.041 46.141 45.100 -0.001 0.000 0.784 31 G HN 1.142 nan 8.290 nan 0.000 0.507 32 I N -0.229 120.338 120.570 -0.004 0.000 2.277 32 I HA 0.264 4.439 4.170 0.009 0.000 0.243 32 I C 2.504 178.620 176.117 -0.001 0.000 1.094 32 I CA 1.576 62.873 61.300 -0.004 0.000 1.393 32 I CB -0.174 37.820 38.000 -0.011 0.000 1.078 32 I HN 0.880 nan 8.210 nan 0.000 0.417 33 G N 0.957 109.753 108.800 -0.007 0.000 2.159 33 G HA2 -0.266 3.699 3.960 0.009 0.000 0.256 33 G HA3 -0.266 3.699 3.960 0.009 0.000 0.256 33 G C 0.162 175.051 174.900 -0.019 0.000 0.977 33 G CA 0.060 45.155 45.100 -0.008 0.000 0.652 33 G HN 0.342 nan 8.290 nan 0.000 0.531 34 R N -1.006 119.479 120.500 -0.024 0.000 2.698 34 R HA 0.787 5.132 4.340 0.009 0.000 0.275 34 R C -0.511 175.764 176.300 -0.041 0.000 1.001 34 R CA -0.654 55.425 56.100 -0.034 0.000 0.896 34 R CB 1.543 31.828 30.300 -0.025 0.000 1.218 34 R HN 0.175 nan 8.270 nan 0.000 0.462 35 I N 2.835 123.374 120.570 -0.052 0.000 2.418 35 I HA 0.407 4.582 4.170 0.009 0.000 0.287 35 I C -0.253 175.835 176.117 -0.047 0.000 1.008 35 I CA -0.701 60.569 61.300 -0.051 0.000 1.104 35 I CB 1.633 39.595 38.000 -0.063 0.000 1.264 35 I HN 0.396 nan 8.210 nan 0.000 0.438 36 I N 6.451 126.996 120.570 -0.042 0.000 2.496 36 I HA 0.112 4.287 4.170 0.009 0.000 0.285 36 I C -0.185 175.910 176.117 -0.038 0.000 1.080 36 I CA -0.247 61.028 61.300 -0.042 0.000 1.404 36 I CB 0.953 38.929 38.000 -0.039 0.000 1.403 36 I HN 0.221 nan 8.210 nan 0.000 0.539 37 V N 6.630 126.521 119.914 -0.038 0.000 2.370 37 V HA 0.788 4.913 4.120 0.009 0.000 0.279 37 V C 0.199 176.276 176.094 -0.028 0.000 1.029 37 V CA -0.284 61.997 62.300 -0.031 0.000 0.870 37 V CB 0.934 32.739 31.823 -0.029 0.000 0.984 37 V HN 0.883 nan 8.190 nan 0.000 0.451 38 A N 4.175 126.982 122.820 -0.022 0.000 2.612 38 A HA 0.814 5.139 4.320 0.009 0.000 0.293 38 A C -0.554 177.023 177.584 -0.013 0.000 1.075 38 A CA -0.608 51.418 52.037 -0.018 0.000 0.680 38 A CB 1.830 20.819 19.000 -0.018 0.000 1.279 38 A HN 0.646 nan 8.150 nan 0.000 0.411 39 N N -0.244 118.450 118.700 -0.010 0.000 2.690 39 N HA 0.413 5.159 4.740 0.009 0.000 0.187 39 N C 1.838 177.345 175.510 -0.004 0.000 1.295 39 N CA 0.926 53.972 53.050 -0.007 0.000 1.100 39 N CB -0.306 38.177 38.487 -0.005 0.000 1.336 39 N HN 0.769 nan 8.380 nan 0.000 0.458 40 E N 1.454 121.653 120.200 -0.002 0.000 2.033 40 E HA 0.087 4.442 4.350 0.009 0.000 0.189 40 E C 0.293 176.895 176.600 0.002 0.000 0.979 40 E CA 1.103 57.504 56.400 0.001 0.000 0.802 40 E CB -0.432 29.270 29.700 0.003 0.000 0.763 40 E HN 0.292 nan 8.360 nan 0.000 0.449 41 K N -0.622 119.778 120.400 0.000 0.000 2.118 41 K HA 0.571 4.896 4.320 0.009 0.000 0.254 41 K C -0.186 176.407 176.600 -0.010 0.000 0.961 41 K CA -0.750 55.537 56.287 -0.000 0.000 0.876 41 K CB 2.504 35.005 32.500 0.003 0.000 1.077 41 K HN 0.347 nan 8.250 nan 0.000 0.440 42 I N 1.871 122.431 120.570 -0.017 0.000 2.710 42 I HA -0.152 4.024 4.170 0.009 0.000 0.286 42 I C 0.273 176.371 176.117 -0.032 0.000 1.181 42 I CA 0.881 62.163 61.300 -0.030 0.000 1.430 42 I CB 0.430 38.403 38.000 -0.046 0.000 1.367 42 I HN 0.743 nan 8.210 nan 0.000 0.577 43 E N 4.660 124.840 120.200 -0.033 0.000 2.453 43 E HA 0.318 4.673 4.350 0.009 0.000 0.211 43 E C 0.236 176.812 176.600 -0.039 0.000 0.897 43 E CA -0.064 56.317 56.400 -0.032 0.000 1.063 43 E CB 1.022 30.708 29.700 -0.023 0.000 1.080 43 E HN 0.813 nan 8.360 nan 0.000 0.512 44 G N 0.551 109.324 108.800 -0.044 0.000 2.559 44 G HA2 0.510 4.475 3.960 0.009 0.000 0.291 44 G HA3 0.510 4.475 3.960 0.009 0.000 0.291 44 G C -2.308 172.559 174.900 -0.055 0.000 1.424 44 G CA -0.788 44.283 45.100 -0.048 0.000 0.786 44 G HN -0.025 nan 8.290 nan 0.000 0.485 45 L N 0.060 121.248 121.223 -0.057 0.000 2.438 45 L HA 0.813 5.158 4.340 0.009 0.000 0.270 45 L C -1.503 175.340 176.870 -0.044 0.000 0.972 45 L CA -0.863 53.941 54.840 -0.059 0.000 0.831 45 L CB 1.871 43.881 42.059 -0.081 0.000 1.273 45 L HN 0.572 nan 8.230 nan 0.000 0.405 46 L N 5.210 126.406 121.223 -0.046 0.000 2.277 46 L HA 0.655 5.000 4.340 0.009 0.000 0.284 46 L C 0.162 176.998 176.870 -0.055 0.000 1.028 46 L CA 0.215 55.027 54.840 -0.047 0.000 0.835 46 L CB 1.252 43.272 42.059 -0.065 0.000 1.215 46 L HN 0.848 nan 8.230 nan 0.000 0.425 47 T N -0.222 114.309 114.554 -0.038 0.000 2.881 47 T HA 0.276 4.632 4.350 0.009 0.000 0.278 47 T C 1.162 175.833 174.700 -0.047 0.000 0.982 47 T CA -0.058 62.025 62.100 -0.029 0.000 0.989 47 T CB 1.095 69.964 68.868 0.001 0.000 1.058 47 T HN 0.540 nan 8.240 nan 0.000 0.529 48 T N 0.556 115.091 114.554 -0.032 0.000 2.720 48 T HA -0.098 4.257 4.350 0.009 0.000 0.268 48 T C 2.159 176.850 174.700 -0.014 0.000 1.037 48 T CA 1.284 63.365 62.100 -0.032 0.000 1.144 48 T CB -0.290 68.577 68.868 -0.002 0.000 0.864 48 T HN 0.541 nan 8.240 nan 0.000 0.444 49 R N 0.794 121.301 120.500 0.011 0.000 2.083 49 R HA -0.125 4.221 4.340 0.009 0.000 0.237 49 R C 2.261 178.579 176.300 0.030 0.000 1.137 49 R CA 1.705 57.821 56.100 0.027 0.000 0.951 49 R CB -0.392 29.928 30.300 0.033 0.000 0.851 49 R HN 0.384 nan 8.270 nan 0.000 0.434 50 D N 0.650 121.065 120.400 0.024 0.000 2.116 50 D HA -0.180 4.465 4.640 0.009 0.000 0.193 50 D C 1.973 178.285 176.300 0.021 0.000 0.998 50 D CA 1.190 55.228 54.000 0.063 0.000 0.836 50 D CB -0.211 40.617 40.800 0.046 0.000 0.951 50 D HN 0.205 nan 8.370 nan 0.000 0.449 51 L N 0.059 121.218 121.223 -0.107 0.000 2.109 51 L HA -0.074 4.272 4.340 0.009 0.000 0.207 51 L C 2.523 179.334 176.870 -0.099 0.000 1.086 51 L CA 0.433 55.120 54.840 -0.256 0.000 0.760 51 L CB -0.239 41.512 42.059 -0.514 0.000 0.910 51 L HN 0.034 nan 8.230 nan 0.000 0.437 52 L N -0.370 120.840 121.223 -0.021 0.000 2.201 52 L HA -0.172 4.173 4.340 0.009 0.000 0.212 52 L C 2.779 179.666 176.870 0.028 0.000 1.105 52 L CA 1.284 56.141 54.840 0.027 0.000 0.775 52 L CB -0.534 41.566 42.059 0.067 0.000 0.913 52 L HN 0.374 nan 8.230 nan 0.000 0.440 53 S N -1.014 114.715 115.700 0.049 0.000 2.469 53 S HA -0.177 4.298 4.470 0.009 0.000 0.238 53 S C 2.036 176.693 174.600 0.096 0.000 0.998 53 S CA 1.276 59.534 58.200 0.097 0.000 0.957 53 S CB -0.858 62.439 63.200 0.160 0.000 0.764 53 S HN 0.599 nan 8.310 nan 0.000 0.514 54 T N 0.756 115.268 114.554 -0.069 0.000 2.803 54 T HA -0.093 4.262 4.350 0.009 0.000 0.269 54 T C 1.574 176.221 174.700 -0.089 0.000 1.052 54 T CA 1.330 63.299 62.100 -0.219 0.000 1.136 54 T CB -1.066 67.606 68.868 -0.325 0.000 0.864 54 T HN 0.843 nan 8.240 nan 0.000 0.467 55 V N -1.766 118.125 119.914 -0.038 0.000 3.342 55 V HA 0.666 4.792 4.120 0.009 0.000 0.322 55 V C 2.206 178.314 176.094 0.024 0.000 1.370 55 V CA 0.325 62.643 62.300 0.030 0.000 1.170 55 V CB -1.103 30.782 31.823 0.103 0.000 1.101 55 V HN 0.531 nan 8.190 nan 0.000 0.442 56 E N 1.247 121.435 120.200 -0.020 0.000 2.110 56 E HA -0.071 4.284 4.350 0.009 0.000 0.193 56 E C 1.919 178.513 176.600 -0.010 0.000 0.988 56 E CA 1.694 58.108 56.400 0.023 0.000 0.804 56 E CB -0.727 28.990 29.700 0.029 0.000 0.745 56 E HN 1.093 nan 8.360 nan 0.000 0.458 57 S N -0.682 114.931 115.700 -0.146 0.000 2.526 57 S HA 0.548 5.023 4.470 0.009 0.000 0.247 57 S C -0.289 174.233 174.600 -0.131 0.000 1.076 57 S CA -0.561 57.557 58.200 -0.136 0.000 1.105 57 S CB -0.195 62.913 63.200 -0.153 0.000 0.793 57 S HN 0.283 nan 8.310 nan 0.000 0.458 58 Y N -1.299 119.073 120.300 0.119 0.000 2.602 58 Y HA 0.727 5.280 4.550 0.005 0.000 0.342 58 Y C 0.559 176.528 175.900 0.115 0.000 1.029 58 Y CA -1.965 56.192 58.100 0.095 0.000 1.080 58 Y CB 0.595 39.121 38.460 0.110 0.000 1.284 58 Y HN 0.377 nan 8.280 nan 0.000 0.485 64 S N 4.087 119.626 115.700 -0.270 0.000 2.681 64 S HA 0.422 4.897 4.470 0.009 0.000 0.270 64 S C 0.998 175.555 174.600 -0.073 0.000 1.209 64 S CA -0.319 57.800 58.200 -0.135 0.000 0.988 64 S CB 1.028 64.162 63.200 -0.109 0.000 1.006 64 S HN 0.834 nan 8.310 nan 0.000 0.558 65 Q N 0.556 120.339 119.800 -0.029 0.000 2.077 65 Q HA -0.063 4.282 4.340 0.009 0.000 0.206 65 Q C 2.290 178.308 176.000 0.030 0.000 0.989 65 Q CA 1.708 57.513 55.803 0.002 0.000 0.853 65 Q CB -0.968 27.766 28.738 -0.006 0.000 0.907 65 Q HN 0.962 nan 8.270 nan 0.000 0.418 66 G N 1.009 109.829 108.800 0.032 0.000 2.418 66 G HA2 -0.274 3.691 3.960 0.009 0.000 0.217 66 G HA3 -0.274 3.691 3.960 0.009 0.000 0.217 66 G C 0.926 175.950 174.900 0.208 0.000 1.158 66 G CA 1.076 46.249 45.100 0.120 0.000 0.771 66 G HN 0.229 nan 8.290 nan 0.000 0.545 67 D N 0.554 120.991 120.400 0.061 0.000 2.097 67 D HA -0.069 4.576 4.640 0.009 0.000 0.195 67 D C 2.662 179.008 176.300 0.076 0.000 0.989 67 D CA 0.551 54.554 54.000 0.005 0.000 0.827 67 D CB -0.281 40.261 40.800 -0.429 0.000 0.966 67 D HN 0.291 nan 8.370 nan 0.000 0.456 68 L N -0.270 120.967 121.223 0.023 0.000 2.083 68 L HA -0.198 4.147 4.340 0.009 0.000 0.209 68 L C 2.473 179.356 176.870 0.021 0.000 1.083 68 L CA 0.873 55.719 54.840 0.010 0.000 0.752 68 L CB -0.451 41.601 42.059 -0.012 0.000 0.899 68 L HN 0.060 nan 8.230 nan 0.000 0.433 69 Y N 0.031 120.294 120.300 -0.061 0.000 2.181 69 Y HA -0.289 4.265 4.550 0.008 0.000 0.288 69 Y C 2.842 178.658 175.900 -0.141 0.000 1.146 69 Y CA 1.677 59.704 58.100 -0.122 0.000 1.164 69 Y CB -0.291 38.061 38.460 -0.180 0.000 0.982 69 Y HN 0.184 nan 8.280 nan 0.000 0.515 70 H N -0.218 118.859 119.070 0.012 0.000 2.387 70 H HA -0.139 4.424 4.556 0.011 0.000 0.299 70 H C 2.430 177.727 175.328 -0.051 0.000 1.090 70 H CA 1.961 57.988 56.048 -0.035 0.000 1.332 70 H CB -0.291 29.522 29.762 0.085 0.000 1.386 70 H HN 0.415 nan 8.280 nan 0.000 0.516 71 I N 0.722 121.344 120.570 0.087 0.000 2.163 71 I HA -0.302 3.873 4.170 0.009 0.000 0.243 71 I C 2.804 178.908 176.117 -0.023 0.000 1.085 71 I CA 1.553 62.876 61.300 0.037 0.000 1.347 71 I CB -0.328 37.688 38.000 0.027 0.000 1.044 71 I HN 0.243 nan 8.210 nan 0.000 0.408 72 S N 0.271 115.900 115.700 -0.119 0.000 2.383 72 S HA -0.215 4.260 4.470 0.009 0.000 0.229 72 S C 1.886 176.382 174.600 -0.173 0.000 1.030 72 S CA 1.839 59.955 58.200 -0.140 0.000 1.002 72 S CB -1.059 62.017 63.200 -0.207 0.000 0.829 72 S HN 0.603 nan 8.310 nan 0.000 0.467 73 T N -1.730 112.646 114.554 -0.296 0.000 3.086 73 T HA 0.238 4.593 4.350 0.009 0.000 0.250 73 T C 0.459 175.112 174.700 -0.079 0.000 1.074 73 T CA -0.106 61.846 62.100 -0.247 0.000 0.988 73 T CB -0.435 68.171 68.868 -0.436 0.000 0.988 73 T HN 0.249 nan 8.240 nan 0.000 0.530 74 T N 5.078 119.621 114.554 -0.019 0.000 2.870 74 T HA 0.289 4.644 4.350 0.009 0.000 0.300 74 T C -2.572 172.158 174.700 0.050 0.000 0.989 74 T CA -0.824 61.310 62.100 0.057 0.000 1.139 74 T CB 0.789 69.722 68.868 0.108 0.000 0.920 74 T HN 0.173 nan 8.240 nan 0.000 0.537 75 P HA 0.132 nan 4.420 nan 0.000 0.265 75 P C 1.014 178.352 177.300 0.063 0.000 1.193 75 P CA -0.120 63.007 63.100 0.045 0.000 0.765 75 P CB 0.421 32.145 31.700 0.039 0.000 0.823 76 I N 4.218 124.809 120.570 0.035 0.000 2.335 76 I HA -0.242 3.933 4.170 0.009 0.000 0.251 76 I C 1.784 177.930 176.117 0.048 0.000 1.129 76 I CA 1.210 62.530 61.300 0.034 0.000 1.402 76 I CB -0.136 37.863 38.000 -0.002 0.000 1.069 76 I HN 0.339 nan 8.210 nan 0.000 0.424 77 I N -1.811 118.777 120.570 0.030 0.000 2.530 77 I HA -0.251 3.924 4.170 0.009 0.000 0.257 77 I C 1.405 177.528 176.117 0.009 0.000 1.179 77 I CA 1.472 62.780 61.300 0.013 0.000 1.440 77 I CB -0.765 37.237 38.000 0.002 0.000 1.087 77 I HN 0.108 nan 8.210 nan 0.000 0.440 78 D N -0.144 120.283 120.400 0.045 0.000 2.269 78 D HA 0.018 4.664 4.640 0.009 0.000 0.208 78 D C 0.237 176.446 176.300 -0.152 0.000 0.963 78 D CA 1.176 55.168 54.000 -0.013 0.000 0.864 78 D CB 0.018 40.867 40.800 0.081 0.000 0.936 78 D HN 0.447 nan 8.370 nan 0.000 0.505 82 P HA 0.337 nan 4.420 nan 0.000 0.276 82 P C 0.232 177.503 177.300 -0.049 0.000 1.252 82 P CA -0.273 62.803 63.100 -0.041 0.000 0.802 82 P CB 0.392 32.072 31.700 -0.035 0.000 1.035 83 N N -0.735 117.935 118.700 -0.051 0.000 2.705 83 N HA -0.110 4.636 4.740 0.009 0.000 0.255 83 N C -2.031 173.426 175.510 -0.088 0.000 1.008 83 N CA 0.214 53.228 53.050 -0.059 0.000 0.742 83 N CB -1.309 37.153 38.487 -0.042 0.000 0.906 83 N HN 0.327 nan 8.380 nan 0.000 0.541 84 P HA 0.139 nan 4.420 nan 0.000 0.274 84 P C -0.138 177.028 177.300 -0.224 0.000 1.237 84 P CA -0.434 62.556 63.100 -0.184 0.000 0.793 84 P CB 0.729 32.320 31.700 -0.181 0.000 0.977 85 V N 1.925 121.627 119.914 -0.353 0.000 2.614 85 V HA 0.320 4.445 4.120 0.009 0.000 0.291 85 V C 1.106 177.023 176.094 -0.295 0.000 1.049 85 V CA 0.407 62.511 62.300 -0.327 0.000 1.038 85 V CB 0.429 31.979 31.823 -0.454 0.000 0.980 85 V HN 0.922 nan 8.190 nan 0.000 0.481 86 T N 1.717 116.135 114.554 -0.227 0.000 2.865 86 T HA 0.839 5.194 4.350 0.009 0.000 0.294 86 T C -0.671 173.902 174.700 -0.212 0.000 1.119 86 T CA -0.636 61.339 62.100 -0.209 0.000 1.007 86 T CB 1.927 70.664 68.868 -0.219 0.000 1.225 86 T HN 0.820 nan 8.240 nan 0.000 0.515 87 V N -1.085 118.723 119.914 -0.176 0.000 2.914 87 V HA 0.717 4.842 4.120 0.009 0.000 0.314 87 V C -1.142 174.852 176.094 -0.167 0.000 1.084 87 V CA -1.445 60.761 62.300 -0.157 0.000 0.963 87 V CB 0.911 32.722 31.823 -0.020 0.000 1.025 87 V HN 0.900 nan 8.190 nan 0.000 0.432 88 Y N 3.073 123.383 120.300 0.017 0.000 2.379 88 Y HA 0.237 4.792 4.550 0.009 0.000 0.337 88 Y C 1.980 177.892 175.900 0.020 0.000 1.238 88 Y CA 0.104 58.213 58.100 0.014 0.000 1.405 88 Y CB 0.617 39.086 38.460 0.015 0.000 1.310 88 Y HN 0.876 nan 8.280 nan 0.000 0.569 89 N N -0.680 118.145 118.700 0.209 0.000 2.364 89 N HA -0.160 4.586 4.740 0.009 0.000 0.183 89 N C 0.986 176.555 175.510 0.099 0.000 1.022 89 N CA 1.645 54.763 53.050 0.114 0.000 0.883 89 N CB -1.028 37.508 38.487 0.081 0.000 0.965 89 N HN 0.713 nan 8.380 nan 0.000 0.438 90 T N -2.889 111.732 114.554 0.113 0.000 3.129 90 T HA 0.112 4.467 4.350 0.009 0.000 0.251 90 T C 0.906 175.663 174.700 0.095 0.000 1.117 90 T CA -0.110 62.034 62.100 0.074 0.000 1.034 90 T CB -0.410 68.476 68.868 0.029 0.000 0.968 90 T HN 0.348 nan 8.240 nan 0.000 0.526 91 S N 2.247 118.028 115.700 0.136 0.000 2.645 91 S HA 0.356 4.832 4.470 0.009 0.000 0.266 91 S C -0.220 174.456 174.600 0.126 0.000 1.258 91 S CA -0.965 57.318 58.200 0.138 0.000 0.990 91 S CB 0.782 64.079 63.200 0.161 0.000 0.967 91 S HN 0.566 nan 8.310 nan 0.000 0.556 92 D N -0.310 120.174 120.400 0.140 0.000 2.277 92 D HA 0.218 4.863 4.640 0.009 0.000 0.250 92 D C 0.362 176.781 176.300 0.199 0.000 1.032 92 D CA -0.613 53.483 54.000 0.160 0.000 0.947 92 D CB 1.004 41.904 40.800 0.166 0.000 1.159 92 D HN 0.715 nan 8.370 nan 0.000 0.460 93 E N -0.085 120.253 120.200 0.230 0.000 2.106 93 E HA -0.134 4.221 4.350 0.009 0.000 0.192 93 E C 1.578 178.347 176.600 0.281 0.000 0.984 93 E CA 0.748 57.325 56.400 0.294 0.000 0.806 93 E CB -0.223 29.666 29.700 0.315 0.000 0.750 93 E HN 0.520 nan 8.360 nan 0.000 0.458 94 F N 1.778 121.822 119.950 0.158 0.000 2.186 94 F HA -0.176 4.357 4.527 0.009 0.000 0.299 94 F C 2.207 178.059 175.800 0.087 0.000 1.090 94 F CA 1.526 59.593 58.000 0.112 0.000 1.307 94 F CB -0.324 38.719 39.000 0.072 0.000 1.019 94 F HN -0.141 nan 8.300 nan 0.000 0.489 95 T N 0.678 115.364 114.554 0.220 0.000 2.746 95 T HA -0.155 4.200 4.350 0.009 0.000 0.267 95 T C 2.246 176.922 174.700 -0.041 0.000 1.039 95 T CA 1.332 63.494 62.100 0.103 0.000 1.142 95 T CB -0.820 68.152 68.868 0.173 0.000 0.866 95 T HN 0.378 nan 8.240 nan 0.000 0.444 96 A N 1.266 124.090 122.820 0.007 0.000 1.877 96 A HA -0.042 4.284 4.320 0.009 0.000 0.216 96 A C 2.285 179.745 177.584 -0.207 0.000 1.186 96 A CA 1.283 53.316 52.037 -0.008 0.000 0.620 96 A CB -0.842 18.265 19.000 0.178 0.000 0.822 96 A HN 0.512 nan 8.150 nan 0.000 0.443 97 I N 0.112 120.459 120.570 -0.371 0.000 2.163 97 I HA -0.316 3.859 4.170 0.009 0.000 0.243 97 I C 2.567 178.395 176.117 -0.481 0.000 1.085 97 I CA 1.696 62.656 61.300 -0.566 0.000 1.347 97 I CB -0.465 37.228 38.000 -0.510 0.000 1.044 97 I HN 0.526 nan 8.210 nan 0.000 0.408 98 N N 1.365 119.758 118.700 -0.511 0.000 2.120 98 N HA -0.124 4.621 4.740 0.009 0.000 0.188 98 N C 1.172 176.497 175.510 -0.308 0.000 1.024 98 N CA 0.731 53.502 53.050 -0.466 0.000 0.852 98 N CB 0.037 38.328 38.487 -0.327 0.000 1.003 98 N HN 0.143 nan 8.380 nan 0.000 0.424 102 T N -0.689 113.664 114.554 -0.335 0.000 2.867 102 T HA -0.117 4.238 4.350 0.009 0.000 0.268 102 T C 1.520 176.081 174.700 -0.232 0.000 1.057 102 T CA 1.881 63.834 62.100 -0.244 0.000 1.136 102 T CB -0.084 68.672 68.868 -0.185 0.000 0.874 102 T HN 0.432 nan 8.240 nan 0.000 0.466 103 R N 0.482 120.802 120.500 -0.301 0.000 2.437 103 R HA 0.317 4.662 4.340 0.009 0.000 0.257 103 R C 0.118 175.921 176.300 -0.828 0.000 0.927 103 R CA 0.047 55.862 56.100 -0.474 0.000 1.078 103 R CB 0.149 30.240 30.300 -0.349 0.000 1.161 103 R HN 0.347 nan 8.270 nan 0.000 0.529 104 N N 0.676 119.044 118.700 -0.553 0.000 2.726 104 N HA -0.195 4.550 4.740 0.009 0.000 0.253 104 N C -1.769 173.444 175.510 -0.496 0.000 1.059 104 N CA 0.538 53.329 53.050 -0.432 0.000 0.701 104 N CB -1.001 37.298 38.487 -0.313 0.000 0.899 104 N HN 0.051 nan 8.380 nan 0.000 0.548 105 F N -1.084 118.828 119.950 -0.063 0.000 2.482 105 F HA 0.561 5.094 4.527 0.010 0.000 0.331 105 F C 1.774 177.551 175.800 -0.039 0.000 1.115 105 F CA -0.547 57.425 58.000 -0.046 0.000 0.955 105 F CB 1.601 40.571 39.000 -0.049 0.000 1.136 105 F HN 0.076 nan 8.300 nan 0.000 0.452 106 G N 0.656 109.563 108.800 0.178 0.000 2.813 106 G HA2 0.257 4.222 3.960 0.009 0.000 0.209 106 G HA3 0.257 4.222 3.960 0.009 0.000 0.209 106 G C -0.027 174.938 174.900 0.109 0.000 1.150 106 G CA 0.627 45.792 45.100 0.109 0.000 0.785 106 G HN 0.628 nan 8.290 nan 0.000 0.535 107 S N -1.143 114.624 115.700 0.113 0.000 2.547 107 S HA 0.707 5.183 4.470 0.009 0.000 0.270 107 S C -1.422 173.193 174.600 0.025 0.000 1.150 107 S CA -0.896 57.349 58.200 0.075 0.000 0.850 107 S CB 1.830 65.052 63.200 0.036 0.000 1.118 107 S HN 0.041 nan 8.310 nan 0.000 0.461 108 L N 1.573 122.809 121.223 0.022 0.000 2.406 108 L HA 0.549 4.894 4.340 0.009 0.000 0.272 108 L C -2.729 174.115 176.870 -0.042 0.000 0.980 108 L CA -2.302 52.510 54.840 -0.045 0.000 0.831 108 L CB 2.394 44.445 42.059 -0.014 0.000 1.253 108 L HN 0.460 nan 8.230 nan 0.000 0.406 109 P HA 0.038 nan 4.420 nan 0.000 0.267 109 P C -0.839 176.423 177.300 -0.064 0.000 1.200 109 P CA -0.115 62.945 63.100 -0.067 0.000 0.772 109 P CB 0.747 32.395 31.700 -0.086 0.000 0.855 110 V N 3.947 123.837 119.914 -0.039 0.000 2.417 110 V HA 0.463 4.589 4.120 0.009 0.000 0.291 110 V C 0.425 176.511 176.094 -0.014 0.000 1.024 110 V CA -0.545 61.741 62.300 -0.023 0.000 0.861 110 V CB 1.619 33.444 31.823 0.003 0.000 0.985 110 V HN 0.429 nan 8.190 nan 0.000 0.436 111 V N 1.039 120.948 119.914 -0.007 0.000 3.001 111 V HA 0.822 4.948 4.120 0.009 0.000 0.314 111 V C -0.472 175.714 176.094 0.154 0.000 1.099 111 V CA -0.901 61.419 62.300 0.034 0.000 0.989 111 V CB 2.065 33.879 31.823 -0.015 0.000 1.040 111 V HN 0.819 nan 8.190 nan 0.000 0.434 112 D N 1.469 121.957 120.400 0.145 0.000 2.447 112 D HA 0.212 4.857 4.640 0.009 0.000 0.265 112 D C 0.896 177.336 176.300 0.234 0.000 1.250 112 D CA -0.572 53.523 54.000 0.159 0.000 1.046 112 D CB 0.692 41.534 40.800 0.071 0.000 1.095 112 D HN 0.434 nan 8.370 nan 0.000 0.555 113 I N -0.310 120.295 120.570 0.057 0.000 2.567 113 I HA -0.147 4.028 4.170 0.009 0.000 0.257 113 I C 0.860 177.006 176.117 0.048 0.000 1.184 113 I CA 1.125 62.378 61.300 -0.078 0.000 1.451 113 I CB -0.800 37.097 38.000 -0.171 0.000 1.089 113 I HN 0.360 nan 8.210 nan 0.000 0.441 114 N N 0.177 118.916 118.700 0.066 0.000 2.314 114 N HA -0.013 4.732 4.740 0.009 0.000 0.200 114 N C 0.116 175.675 175.510 0.082 0.000 1.135 114 N CA 0.393 53.479 53.050 0.060 0.000 0.835 114 N CB 0.169 38.675 38.487 0.031 0.000 0.989 114 N HN 0.138 nan 8.380 nan 0.000 0.478 115 D N 0.510 120.991 120.400 0.136 0.000 3.068 115 D HA -0.197 4.449 4.640 0.009 0.000 0.218 115 D C -0.280 176.044 176.300 0.040 0.000 1.145 115 D CA 0.876 54.929 54.000 0.089 0.000 0.896 115 D CB -0.728 40.107 40.800 0.059 0.000 1.105 115 D HN 0.307 nan 8.370 nan 0.000 0.423 116 K N 0.776 121.204 120.400 0.046 0.000 2.234 116 K HA 0.360 4.685 4.320 0.009 0.000 0.282 116 K C -2.493 174.118 176.600 0.018 0.000 1.039 116 K CA -1.616 54.685 56.287 0.024 0.000 0.928 116 K CB 1.046 33.560 32.500 0.023 0.000 1.039 116 K HN -0.058 nan 8.250 nan 0.000 0.470 117 P HA -0.039 nan 4.420 nan 0.000 0.271 117 P C 0.239 177.540 177.300 0.002 0.000 1.216 117 P CA -0.137 62.960 63.100 -0.006 0.000 0.771 117 P CB 0.973 32.662 31.700 -0.017 0.000 0.864 118 V N 0.093 120.009 119.914 0.004 0.000 3.502 118 V HA 0.642 4.767 4.120 0.009 0.000 0.288 118 V C 0.520 176.613 176.094 -0.001 0.000 1.461 118 V CA 0.716 63.019 62.300 0.006 0.000 1.029 118 V CB 0.089 31.922 31.823 0.017 0.000 0.843 118 V HN 0.713 nan 8.190 nan 0.000 0.438 119 G N -0.373 108.423 108.800 -0.007 0.000 2.340 119 G HA2 0.590 4.555 3.960 0.009 0.000 0.299 119 G HA3 0.590 4.555 3.960 0.009 0.000 0.299 119 G C -2.140 172.749 174.900 -0.018 0.000 1.291 119 G CA -0.042 45.050 45.100 -0.013 0.000 0.841 119 G HN 0.407 nan 8.290 nan 0.000 0.500 120 I N -0.074 120.484 120.570 -0.021 0.000 2.775 120 I HA 0.597 4.772 4.170 0.009 0.000 0.295 120 I C -0.873 175.232 176.117 -0.021 0.000 1.287 120 I CA -1.202 60.087 61.300 -0.019 0.000 1.029 120 I CB 2.277 40.266 38.000 -0.019 0.000 1.282 120 I HN 0.735 nan 8.210 nan 0.000 0.426 121 V N 2.816 122.731 119.914 0.003 0.000 2.513 121 V HA 0.853 4.979 4.120 0.009 0.000 0.299 121 V C -0.116 176.033 176.094 0.091 0.000 1.035 121 V CA -0.102 62.200 62.300 0.004 0.000 0.889 121 V CB 1.132 32.962 31.823 0.012 0.000 0.988 121 V HN 0.825 nan 8.190 nan 0.000 0.440 122 T N -0.071 114.532 114.554 0.082 0.000 2.910 122 T HA 0.520 4.876 4.350 0.009 0.000 0.287 122 T C 0.724 175.568 174.700 0.240 0.000 1.050 122 T CA -0.108 62.071 62.100 0.131 0.000 1.011 122 T CB 1.913 70.819 68.868 0.064 0.000 1.195 122 T HN 0.677 nan 8.240 nan 0.000 0.540 123 E N -0.084 120.240 120.200 0.207 0.000 2.097 123 E HA -0.217 4.138 4.350 0.009 0.000 0.196 123 E C 2.233 178.963 176.600 0.217 0.000 1.000 123 E CA 1.283 57.821 56.400 0.230 0.000 0.804 123 E CB -0.142 29.628 29.700 0.116 0.000 0.740 123 E HN 0.587 nan 8.360 nan 0.000 0.454 124 R N 0.913 121.478 120.500 0.108 0.000 2.105 124 R HA -0.209 4.137 4.340 0.009 0.000 0.239 124 R C 1.640 177.940 176.300 0.000 0.000 1.135 124 R CA 1.538 57.667 56.100 0.048 0.000 0.967 124 R CB 0.084 30.393 30.300 0.015 0.000 0.861 124 R HN 0.031 nan 8.270 nan 0.000 0.442 125 E N -0.581 119.578 120.200 -0.068 0.000 2.268 125 E HA -0.118 4.237 4.350 0.009 0.000 0.195 125 E C 1.197 177.576 176.600 -0.369 0.000 0.995 125 E CA 0.962 57.207 56.400 -0.258 0.000 0.836 125 E CB -0.057 29.405 29.700 -0.396 0.000 0.763 125 E HN 0.382 nan 8.360 nan 0.000 0.491 126 F N -0.360 119.567 119.950 -0.039 0.000 2.789 126 F HA 0.133 4.665 4.527 0.008 0.000 0.300 126 F C 1.568 177.351 175.800 -0.028 0.000 1.132 126 F CA 0.157 58.127 58.000 -0.049 0.000 1.404 126 F CB -0.118 38.872 39.000 -0.017 0.000 1.114 126 F HN -0.032 nan 8.300 nan 0.000 0.584 127 L N -0.435 120.870 121.223 0.136 0.000 2.127 127 L HA -0.235 4.110 4.340 0.009 0.000 0.211 127 L C 2.277 179.179 176.870 0.053 0.000 1.089 127 L CA 1.088 56.022 54.840 0.156 0.000 0.757 127 L CB -0.639 41.459 42.059 0.064 0.000 0.899 127 L HN 0.229 nan 8.230 nan 0.000 0.434 128 L N -0.750 120.371 121.223 -0.168 0.000 2.191 128 L HA -0.225 4.120 4.340 0.009 0.000 0.212 128 L C 2.305 178.874 176.870 -0.501 0.000 1.103 128 L CA 0.602 55.180 54.840 -0.437 0.000 0.769 128 L CB -0.201 41.380 42.059 -0.797 0.000 0.908 128 L HN 0.261 nan 8.230 nan 0.000 0.438 129 L N -1.606 119.392 121.223 -0.375 0.000 2.265 129 L HA -0.220 4.125 4.340 0.009 0.000 0.215 129 L C 2.007 178.725 176.870 -0.254 0.000 1.117 129 L CA 1.602 56.127 54.840 -0.525 0.000 0.782 129 L CB -0.918 40.826 42.059 -0.524 0.000 0.914 129 L HN 0.179 nan 8.230 nan 0.000 0.441 130 Y N -0.289 119.981 120.300 -0.049 0.000 2.497 130 Y HA -0.166 4.389 4.550 0.008 0.000 0.292 130 Y C 2.295 178.227 175.900 0.053 0.000 1.137 130 Y CA 0.869 59.003 58.100 0.057 0.000 1.285 130 Y CB -0.355 38.128 38.460 0.039 0.000 0.991 130 Y HN 0.151 nan 8.280 nan 0.000 0.556 131 K N -0.185 120.284 120.400 0.116 0.000 2.103 131 K HA -0.176 4.149 4.320 0.009 0.000 0.207 131 K C 0.813 177.508 176.600 0.158 0.000 1.048 131 K CA 1.627 57.981 56.287 0.111 0.000 0.930 131 K CB -0.115 32.428 32.500 0.071 0.000 0.716 131 K HN 0.223 nan 8.250 nan 0.000 0.444 132 D N 0.212 120.727 120.400 0.190 0.000 2.340 132 D HA 0.090 4.736 4.640 0.009 0.000 0.220 132 D C 0.068 176.552 176.300 0.306 0.000 1.039 132 D CA 0.442 54.604 54.000 0.270 0.000 0.866 132 D CB 0.181 41.202 40.800 0.369 0.000 0.913 132 D HN 0.077 nan 8.370 nan 0.000 0.523 133 L N 0.588 121.974 121.223 0.272 0.000 2.334 133 L HA 0.262 4.607 4.340 0.009 0.000 0.272 133 L C 0.380 177.341 176.870 0.151 0.000 1.020 133 L CA -1.070 53.897 54.840 0.212 0.000 0.812 133 L CB 1.587 43.775 42.059 0.214 0.000 1.264 133 L HN -0.277 nan 8.230 nan 0.000 0.439 134 D N 1.419 121.876 120.400 0.095 0.000 2.419 134 D HA -0.005 4.640 4.640 0.009 0.000 0.236 134 D C -0.097 176.252 176.300 0.082 0.000 1.165 134 D CA 0.309 54.347 54.000 0.064 0.000 0.882 134 D CB 0.699 41.509 40.800 0.017 0.000 1.201 134 D HN 0.402 nan 8.370 nan 0.000 0.443 135 E N 1.580 121.817 120.200 0.062 0.000 1.865 135 E HA 0.101 4.456 4.350 0.009 0.000 0.269 135 E C 0.707 177.306 176.600 -0.003 0.000 1.177 135 E CA -0.047 56.390 56.400 0.061 0.000 0.932 135 E CB 0.466 30.198 29.700 0.054 0.000 1.066 135 E HN 0.397 nan 8.360 nan 0.000 0.405 136 I N 1.572 122.114 120.570 -0.047 0.000 2.729 136 I HA 0.029 4.204 4.170 0.009 0.000 0.256 136 I C 0.255 176.145 176.117 -0.379 0.000 1.115 136 I CA 0.480 61.600 61.300 -0.300 0.000 1.446 136 I CB 0.395 38.095 38.000 -0.499 0.000 1.176 136 I HN 0.247 nan 8.210 nan 0.000 0.446 137 F N 2.193 122.247 119.950 0.173 0.000 2.495 137 F HA 0.461 4.993 4.527 0.009 0.000 0.327 137 F C -2.363 173.540 175.800 0.171 0.000 1.103 137 F CA -3.133 54.992 58.000 0.209 0.000 0.949 137 F CB 0.847 40.089 39.000 0.403 0.000 1.142 137 F HN -0.238 nan 8.300 nan 0.000 0.457 138 P HA 0.156 nan 4.420 nan 0.000 0.279 138 P C 0.776 178.210 177.300 0.224 0.000 1.252 138 P CA -0.270 62.955 63.100 0.207 0.000 0.811 138 P CB 1.739 33.519 31.700 0.133 0.000 1.035 139 V N 1.968 121.970 119.914 0.146 0.000 2.324 139 V HA -0.278 3.848 4.120 0.009 0.000 0.250 139 V C 2.676 178.834 176.094 0.107 0.000 1.060 139 V CA 2.264 64.639 62.300 0.125 0.000 1.042 139 V CB -1.151 30.709 31.823 0.061 0.000 0.650 139 V HN 0.749 nan 8.190 nan 0.000 0.450 140 K N -0.280 120.160 120.400 0.067 0.000 2.127 140 K HA -0.211 4.114 4.320 0.009 0.000 0.208 140 K C 1.943 178.524 176.600 -0.033 0.000 1.047 140 K CA 1.879 58.177 56.287 0.020 0.000 0.927 140 K CB -0.184 32.324 32.500 0.013 0.000 0.716 140 K HN 0.408 nan 8.250 nan 0.000 0.450 141 V N 0.774 120.650 119.914 -0.063 0.000 2.548 141 V HA -0.108 4.018 4.120 0.009 0.000 0.249 141 V C 1.109 176.868 176.094 -0.560 0.000 1.055 141 V CA 1.199 63.300 62.300 -0.332 0.000 1.065 141 V CB -0.403 31.156 31.823 -0.440 0.000 0.681 141 V HN 0.099 nan 8.190 nan 0.000 0.462 145 T N -1.556 112.982 114.554 -0.026 0.000 3.001 145 T HA 0.304 4.659 4.350 0.009 0.000 0.251 145 T C 0.254 174.941 174.700 -0.021 0.000 1.040 145 T CA 0.019 62.104 62.100 -0.025 0.000 0.985 145 T CB -0.120 68.737 68.868 -0.019 0.000 1.011 145 T HN 0.359 nan 8.240 nan 0.000 0.509 146 K N 2.423 122.815 120.400 -0.014 0.000 2.319 146 K HA 0.473 4.798 4.320 0.009 0.000 0.237 146 K C -0.987 175.607 176.600 -0.010 0.000 1.113 146 K CA -0.318 55.969 56.287 0.000 0.000 1.072 146 K CB 0.847 33.360 32.500 0.021 0.000 1.734 146 K HN 0.162 nan 8.250 nan 0.000 0.429 147 V N 2.601 122.494 119.914 -0.035 0.000 2.488 147 V HA 0.030 4.155 4.120 0.009 0.000 0.277 147 V C 0.320 176.387 176.094 -0.044 0.000 1.046 147 V CA -0.546 61.705 62.300 -0.082 0.000 0.986 147 V CB 1.125 32.895 31.823 -0.088 0.000 0.989 147 V HN 0.529 nan 8.190 nan 0.000 0.475 148 Q N 4.508 124.277 119.800 -0.052 0.000 2.293 148 Q HA 0.378 4.723 4.340 0.009 0.000 0.263 148 Q C 0.139 176.147 176.000 0.012 0.000 1.002 148 Q CA 0.073 55.902 55.803 0.044 0.000 0.910 148 Q CB 0.954 29.816 28.738 0.207 0.000 1.185 148 Q HN 1.008 nan 8.270 nan 0.000 0.401 149 T N 1.450 116.024 114.554 0.033 0.000 2.905 149 T HA 0.772 5.127 4.350 0.009 0.000 0.283 149 T C -0.447 174.288 174.700 0.058 0.000 1.031 149 T CA -0.911 61.208 62.100 0.031 0.000 1.002 149 T CB 0.996 69.880 68.868 0.027 0.000 1.200 149 T HN 0.656 nan 8.240 nan 0.000 0.560 150 I N 0.025 120.631 120.570 0.060 0.000 2.827 150 I HA 0.521 4.696 4.170 0.009 0.000 0.298 150 I C -1.690 174.492 176.117 0.109 0.000 1.235 150 I CA -1.446 59.904 61.300 0.082 0.000 1.021 150 I CB 2.189 40.225 38.000 0.060 0.000 1.259 150 I HN 0.858 nan 8.210 nan 0.000 0.427 151 Y N 5.767 126.070 120.300 0.004 0.000 2.346 151 Y HA 0.188 4.743 4.550 0.009 0.000 0.330 151 Y C 1.303 177.201 175.900 -0.003 0.000 1.178 151 Y CA -0.201 57.899 58.100 0.000 0.000 1.331 151 Y CB 1.182 39.643 38.460 0.001 0.000 1.253 151 Y HN 0.625 nan 8.280 nan 0.000 0.529 152 K N 1.644 121.614 120.400 -0.717 0.000 2.280 152 K HA -0.114 4.212 4.320 0.009 0.000 0.202 152 K C 0.371 176.739 176.600 -0.386 0.000 1.047 152 K CA 1.859 57.855 56.287 -0.485 0.000 0.942 152 K CB 0.060 32.288 32.500 -0.452 0.000 0.739 152 K HN 0.594 nan 8.250 nan 0.000 0.457 153 E N 1.360 121.281 120.200 -0.465 0.000 2.479 153 E HA 0.071 4.426 4.350 0.009 0.000 0.193 153 E C 0.050 176.658 176.600 0.014 0.000 1.049 153 E CA -0.039 56.289 56.400 -0.120 0.000 0.870 153 E CB 0.372 30.094 29.700 0.036 0.000 0.944 153 E HN 0.083 nan 8.360 nan 0.000 0.492 154 V N 2.222 122.159 119.914 0.038 0.000 2.740 154 V HA -0.001 4.124 4.120 0.009 0.000 0.303 154 V C 0.940 177.031 176.094 -0.006 0.000 1.054 154 V CA -0.001 62.331 62.300 0.054 0.000 1.106 154 V CB 0.389 32.260 31.823 0.081 0.000 0.957 154 V HN 0.051 nan 8.190 nan 0.000 0.486 155 R N 2.469 122.966 120.500 -0.006 0.000 2.570 155 R HA 0.059 4.404 4.340 0.009 0.000 0.277 155 R C 1.121 177.355 176.300 -0.109 0.000 1.039 155 R CA -0.497 55.573 56.100 -0.050 0.000 1.065 155 R CB 0.190 30.478 30.300 -0.019 0.000 0.964 155 R HN 0.631 nan 8.270 nan 0.000 0.428 156 L N 3.737 124.837 121.223 -0.205 0.000 2.042 156 L HA -0.245 4.101 4.340 0.009 0.000 0.210 156 L C 1.781 178.400 176.870 -0.418 0.000 1.076 156 L CA 2.101 56.753 54.840 -0.314 0.000 0.749 156 L CB -0.554 41.241 42.059 -0.439 0.000 0.893 156 L HN 0.815 nan 8.230 nan 0.000 0.432 157 D N -1.416 118.669 120.400 -0.525 0.000 2.144 157 D HA -0.285 4.360 4.640 0.009 0.000 0.199 157 D C 1.823 178.109 176.300 -0.023 0.000 0.984 157 D CA 1.601 55.409 54.000 -0.319 0.000 0.834 157 D CB -0.452 40.298 40.800 -0.084 0.000 0.955 157 D HN 0.588 nan 8.370 nan 0.000 0.465 158 Q N 0.466 120.257 119.800 -0.016 0.000 2.119 158 Q HA 0.020 4.365 4.340 0.009 0.000 0.201 158 Q C 2.515 178.531 176.000 0.027 0.000 0.972 158 Q CA 1.412 57.233 55.803 0.031 0.000 0.847 158 Q CB -0.194 28.565 28.738 0.036 0.000 0.903 158 Q HN 0.419 nan 8.270 nan 0.000 0.433 159 A N 0.444 123.262 122.820 -0.004 0.000 1.908 159 A HA -0.185 4.141 4.320 0.009 0.000 0.218 159 A C 2.329 179.938 177.584 0.042 0.000 1.181 159 A CA 1.605 53.651 52.037 0.014 0.000 0.627 159 A CB -0.849 18.142 19.000 -0.015 0.000 0.818 159 A HN 0.223 nan 8.150 nan 0.000 0.445 160 V N 0.052 119.992 119.914 0.043 0.000 2.295 160 V HA -0.289 3.836 4.120 0.009 0.000 0.246 160 V C 2.457 178.610 176.094 0.099 0.000 1.049 160 V CA 2.381 64.743 62.300 0.102 0.000 1.024 160 V CB -0.718 31.227 31.823 0.202 0.000 0.648 160 V HN 0.557 nan 8.190 nan 0.000 0.447 161 K N -0.529 119.929 120.400 0.096 0.000 2.044 161 K HA -0.168 4.157 4.320 0.009 0.000 0.210 161 K C 1.096 177.729 176.600 0.054 0.000 1.049 161 K CA 1.048 57.383 56.287 0.081 0.000 0.927 161 K CB -0.349 32.201 32.500 0.083 0.000 0.713 161 K HN 0.252 nan 8.250 nan 0.000 0.443 165 R N 1.288 121.761 120.500 -0.044 0.000 2.073 165 R HA -0.008 4.337 4.340 0.009 0.000 0.234 165 R C 1.887 178.097 176.300 -0.150 0.000 1.134 165 R CA 1.669 57.728 56.100 -0.068 0.000 0.952 165 R CB 0.102 30.379 30.300 -0.039 0.000 0.850 165 R HN 0.231 nan 8.270 nan 0.000 0.433 166 R N -0.782 119.569 120.500 -0.249 0.000 2.317 166 R HA 0.121 4.466 4.340 0.009 0.000 0.208 166 R C 0.553 176.396 176.300 -0.762 0.000 0.914 166 R CA 0.639 56.426 56.100 -0.522 0.000 1.060 166 R CB 0.687 30.596 30.300 -0.651 0.000 1.015 166 R HN 0.511 nan 8.270 nan 0.000 0.498 167 G N 1.773 110.315 108.800 -0.430 0.000 2.246 167 G HA2 -0.257 3.708 3.960 0.009 0.000 0.273 167 G HA3 -0.257 3.708 3.960 0.009 0.000 0.273 167 G C -0.369 174.419 174.900 -0.187 0.000 1.055 167 G CA -0.059 44.877 45.100 -0.273 0.000 0.851 167 G HN 0.149 nan 8.290 nan 0.000 0.500 168 F N -1.093 118.867 119.950 0.017 0.000 2.480 168 F HA 0.610 5.142 4.527 0.008 0.000 0.329 168 F C 1.547 177.360 175.800 0.021 0.000 1.091 168 F CA -1.780 56.230 58.000 0.017 0.000 0.972 168 F CB 1.309 40.319 39.000 0.017 0.000 1.150 168 F HN -0.053 nan 8.300 nan 0.000 0.467 169 R N 0.757 121.396 120.500 0.232 0.000 2.240 169 R HA 0.191 4.536 4.340 0.009 0.000 0.203 169 R C -0.223 176.142 176.300 0.108 0.000 1.011 169 R CA 0.541 56.721 56.100 0.133 0.000 1.007 169 R CB 0.274 30.630 30.300 0.093 0.000 0.911 169 R HN 0.569 nan 8.270 nan 0.000 0.468 170 R N 0.113 120.678 120.500 0.110 0.000 2.604 170 R HA 0.427 4.772 4.340 0.009 0.000 0.270 170 R C -1.475 174.838 176.300 0.021 0.000 1.052 170 R CA -0.633 55.496 56.100 0.048 0.000 0.902 170 R CB 1.955 32.260 30.300 0.009 0.000 1.233 170 R HN -0.096 nan 8.270 nan 0.000 0.455 171 L N 2.652 123.887 121.223 0.019 0.000 2.376 171 L HA 0.505 4.850 4.340 0.009 0.000 0.275 171 L C -2.465 174.397 176.870 -0.013 0.000 0.987 171 L CA -2.409 52.434 54.840 0.004 0.000 0.828 171 L CB 2.268 44.355 42.059 0.048 0.000 1.249 171 L HN 0.255 nan 8.230 nan 0.000 0.409 172 P HA 0.057 nan 4.420 nan 0.000 0.268 172 P C -0.698 176.596 177.300 -0.010 0.000 1.205 172 P CA -0.132 62.953 63.100 -0.025 0.000 0.771 172 P CB 0.852 32.532 31.700 -0.034 0.000 0.858 173 V N 4.462 124.367 119.914 -0.016 0.000 2.472 173 V HA 0.447 4.572 4.120 0.009 0.000 0.290 173 V C 0.555 176.639 176.094 -0.017 0.000 1.037 173 V CA -0.414 61.873 62.300 -0.021 0.000 0.908 173 V CB 0.955 32.750 31.823 -0.046 0.000 0.985 173 V HN 0.399 nan 8.190 nan 0.000 0.454 174 I N 1.221 121.794 120.570 0.004 0.000 2.910 174 I HA 0.854 5.029 4.170 0.009 0.000 0.310 174 I C -0.324 175.813 176.117 0.034 0.000 1.043 174 I CA -0.747 60.574 61.300 0.035 0.000 1.053 174 I CB 2.028 40.075 38.000 0.078 0.000 1.242 174 I HN 0.628 nan 8.210 nan 0.000 0.452 175 D N 1.115 121.554 120.400 0.066 0.000 2.567 175 D HA 0.217 4.862 4.640 0.009 0.000 0.275 175 D C 0.374 176.845 176.300 0.285 0.000 1.195 175 D CA -0.267 53.795 54.000 0.103 0.000 1.087 175 D CB 0.154 40.974 40.800 0.035 0.000 1.165 175 D HN 0.555 nan 8.370 nan 0.000 0.609 176 D N -0.967 119.599 120.400 0.277 0.000 2.221 176 D HA -0.091 4.554 4.640 0.009 0.000 0.204 176 D C 0.209 176.562 176.300 0.088 0.000 0.982 176 D CA 1.014 55.126 54.000 0.186 0.000 0.857 176 D CB -0.055 40.825 40.800 0.133 0.000 0.934 176 D HN 0.368 nan 8.370 nan 0.000 0.475 177 D N 0.234 120.679 120.400 0.075 0.000 2.463 177 D HA 0.035 4.681 4.640 0.009 0.000 0.224 177 D C 0.108 176.433 176.300 0.042 0.000 1.174 177 D CA -0.198 53.828 54.000 0.044 0.000 0.829 177 D CB 0.127 40.946 40.800 0.032 0.000 0.993 177 D HN 0.009 nan 8.370 nan 0.000 0.497 178 N N 1.047 119.783 118.700 0.061 0.000 2.708 178 N HA -0.159 4.586 4.740 0.009 0.000 0.251 178 N C -0.301 175.231 175.510 0.037 0.000 1.123 178 N CA 0.876 53.957 53.050 0.053 0.000 0.739 178 N CB -0.588 37.920 38.487 0.034 0.000 1.113 178 N HN 0.250 nan 8.380 nan 0.000 0.561 179 K N 0.541 120.961 120.400 0.034 0.000 2.185 179 K HA 0.409 4.734 4.320 0.009 0.000 0.271 179 K C 0.561 177.169 176.600 0.013 0.000 1.013 179 K CA -0.586 55.712 56.287 0.019 0.000 0.943 179 K CB 1.112 33.621 32.500 0.014 0.000 0.998 179 K HN -0.119 nan 8.250 nan 0.000 0.468 180 V N 2.909 122.825 119.914 0.003 0.000 2.508 180 V HA 0.031 4.157 4.120 0.009 0.000 0.281 180 V C 1.257 177.344 176.094 -0.012 0.000 1.041 180 V CA -0.212 62.084 62.300 -0.005 0.000 1.016 180 V CB 0.796 32.614 31.823 -0.009 0.000 0.984 180 V HN 0.649 nan 8.190 nan 0.000 0.478 181 V N 1.523 121.424 119.914 -0.021 0.000 3.432 181 V HA 0.829 4.954 4.120 0.009 0.000 0.298 181 V C 0.585 176.661 176.094 -0.032 0.000 1.464 181 V CA 0.660 62.943 62.300 -0.029 0.000 1.046 181 V CB 0.024 31.821 31.823 -0.043 0.000 0.887 181 V HN 1.082 nan 8.190 nan 0.000 0.441 182 G N 0.027 108.810 108.800 -0.029 0.000 2.320 182 G HA2 0.560 4.525 3.960 0.009 0.000 0.296 182 G HA3 0.560 4.525 3.960 0.009 0.000 0.296 182 G C -2.015 172.871 174.900 -0.024 0.000 1.306 182 G CA -0.530 44.554 45.100 -0.027 0.000 0.836 182 G HN 0.240 nan 8.290 nan 0.000 0.517 183 I N 0.187 120.746 120.570 -0.020 0.000 2.571 183 I HA 0.488 4.664 4.170 0.009 0.000 0.289 183 I C -0.530 175.582 176.117 -0.009 0.000 1.115 183 I CA -1.091 60.200 61.300 -0.015 0.000 1.045 183 I CB 2.122 40.113 38.000 -0.015 0.000 1.238 183 I HN 0.422 nan 8.210 nan 0.000 0.424 184 V N 6.038 125.949 119.914 -0.004 0.000 2.472 184 V HA 0.731 4.856 4.120 0.009 0.000 0.290 184 V C 0.054 176.160 176.094 0.020 0.000 1.037 184 V CA 0.177 62.479 62.300 0.003 0.000 0.908 184 V CB 1.991 33.811 31.823 -0.005 0.000 0.985 184 V HN 0.922 nan 8.190 nan 0.000 0.454 185 T N 2.318 116.888 114.554 0.027 0.000 2.901 185 T HA 0.419 4.774 4.350 0.009 0.000 0.293 185 T C 0.980 175.713 174.700 0.055 0.000 1.084 185 T CA 0.031 62.155 62.100 0.041 0.000 1.008 185 T CB 1.423 70.310 68.868 0.032 0.000 1.170 185 T HN 1.069 nan 8.240 nan 0.000 0.509 186 V N 0.143 120.096 119.914 0.064 0.000 2.626 186 V HA -0.036 4.089 4.120 0.009 0.000 0.252 186 V C 2.186 178.321 176.094 0.068 0.000 1.067 186 V CA 1.315 63.659 62.300 0.073 0.000 1.081 186 V CB -1.460 30.406 31.823 0.071 0.000 0.686 186 V HN 0.705 nan 8.190 nan 0.000 0.468 187 V N 2.044 121.990 119.914 0.053 0.000 2.307 187 V HA -0.251 3.874 4.120 0.009 0.000 0.245 187 V C 2.490 178.617 176.094 0.055 0.000 1.045 187 V CA 2.636 64.964 62.300 0.047 0.000 1.024 187 V CB -1.328 30.515 31.823 0.034 0.000 0.651 187 V HN 0.631 nan 8.190 nan 0.000 0.449 188 N N 0.930 119.659 118.700 0.049 0.000 2.036 188 N HA -0.234 4.511 4.740 0.009 0.000 0.195 188 N C 1.929 177.486 175.510 0.078 0.000 1.037 188 N CA 1.498 54.578 53.050 0.049 0.000 0.855 188 N CB -0.396 38.109 38.487 0.031 0.000 1.033 188 N HN 0.499 nan 8.380 nan 0.000 0.423 189 A N 0.881 123.760 122.820 0.098 0.000 1.902 189 A HA -0.093 4.232 4.320 0.009 0.000 0.217 189 A C 2.200 179.920 177.584 0.226 0.000 1.181 189 A CA 1.045 53.185 52.037 0.172 0.000 0.623 189 A CB -0.549 18.562 19.000 0.185 0.000 0.818 189 A HN 0.253 nan 8.150 nan 0.000 0.443 190 I N -0.473 120.191 120.570 0.156 0.000 2.546 190 I HA -0.135 4.040 4.170 0.009 0.000 0.255 190 I C 2.134 178.336 176.117 0.141 0.000 1.163 190 I CA 1.347 62.739 61.300 0.152 0.000 1.457 190 I CB -0.145 37.918 38.000 0.104 0.000 1.092 190 I HN 0.226 nan 8.210 nan 0.000 0.434 191 K N -0.245 120.218 120.400 0.106 0.000 2.057 191 K HA -0.192 4.133 4.320 0.009 0.000 0.207 191 K C 2.079 178.724 176.600 0.076 0.000 1.049 191 K CA 1.191 57.524 56.287 0.077 0.000 0.931 191 K CB -0.115 32.419 32.500 0.057 0.000 0.714 191 K HN 0.302 nan 8.250 nan 0.000 0.440 192 Q N 0.488 120.364 119.800 0.127 0.000 2.083 192 Q HA -0.113 4.232 4.340 0.009 0.000 0.198 192 Q C 2.184 178.278 176.000 0.157 0.000 0.969 192 Q CA 0.965 56.873 55.803 0.176 0.000 0.838 192 Q CB -0.353 28.524 28.738 0.231 0.000 0.900 192 Q HN 0.205 nan 8.270 nan 0.000 0.436 193 L N 0.772 122.072 121.223 0.127 0.000 2.093 193 L HA -0.024 4.321 4.340 0.009 0.000 0.208 193 L C 2.084 178.774 176.870 -0.301 0.000 1.085 193 L CA 1.896 56.621 54.840 -0.191 0.000 0.755 193 L CB -0.906 40.947 42.059 -0.343 0.000 0.904 193 L HN 0.124 nan 8.230 nan 0.000 0.435 194 A N -0.476 122.277 122.820 -0.112 0.000 1.908 194 A HA -0.260 4.066 4.320 0.009 0.000 0.218 194 A C 2.325 179.771 177.584 -0.230 0.000 1.181 194 A CA 2.094 54.047 52.037 -0.141 0.000 0.627 194 A CB -0.506 18.557 19.000 0.104 0.000 0.818 194 A HN 0.520 nan 8.150 nan 0.000 0.445 195 K N -0.373 119.900 120.400 -0.212 0.000 2.026 195 K HA -0.045 4.280 4.320 0.009 0.000 0.208 195 K C 2.355 178.697 176.600 -0.430 0.000 1.048 195 K CA 1.115 57.160 56.287 -0.404 0.000 0.929 195 K CB -0.371 31.794 32.500 -0.558 0.000 0.713 195 K HN 0.433 nan 8.250 nan 0.000 0.439 196 A N 1.145 123.838 122.820 -0.211 0.000 1.908 196 A HA -0.153 4.172 4.320 0.009 0.000 0.218 196 A C 2.404 179.901 177.584 -0.145 0.000 1.181 196 A CA 1.653 53.663 52.037 -0.044 0.000 0.627 196 A CB -0.760 18.262 19.000 0.038 0.000 0.818 196 A HN 0.084 nan 8.150 nan 0.000 0.445 197 V N 0.338 120.062 119.914 -0.317 0.000 2.358 197 V HA -0.234 3.891 4.120 0.009 0.000 0.246 197 V C 2.352 178.316 176.094 -0.216 0.000 1.047 197 V CA 2.412 64.500 62.300 -0.353 0.000 1.035 197 V CB -0.808 30.574 31.823 -0.735 0.000 0.658 197 V HN 0.701 nan 8.190 nan 0.000 0.452 198 D N 0.059 120.330 120.400 -0.216 0.000 2.117 198 D HA -0.159 4.487 4.640 0.009 0.000 0.197 198 D C 1.963 178.204 176.300 -0.098 0.000 0.987 198 D CA 1.158 55.075 54.000 -0.139 0.000 0.829 198 D CB 0.032 40.741 40.800 -0.151 0.000 0.961 198 D HN 0.198 nan 8.370 nan 0.000 0.460 199 K N -0.030 120.300 120.400 -0.116 0.000 2.358 199 K HA 0.188 4.513 4.320 0.009 0.000 0.197 199 K C 0.414 177.030 176.600 0.026 0.000 1.025 199 K CA -0.208 56.056 56.287 -0.038 0.000 1.104 199 K CB 0.221 32.702 32.500 -0.033 0.000 0.855 199 K HN 0.278 nan 8.250 nan 0.000 0.531 200 L N 2.273 123.500 121.223 0.008 0.000 3.739 200 L HA -0.239 4.107 4.340 0.009 0.000 0.442 200 L C -0.477 176.434 176.870 0.069 0.000 1.241 200 L CA 0.491 55.351 54.840 0.033 0.000 0.819 200 L CB -1.432 40.650 42.059 0.038 0.000 1.679 200 L HN 0.142 nan 8.230 nan 0.000 0.889 201 D N -0.226 120.249 120.400 0.124 0.000 2.402 201 D HA 0.353 4.998 4.640 0.009 0.000 0.252 201 D C -1.529 174.916 176.300 0.241 0.000 1.294 201 D CA -1.874 52.241 54.000 0.192 0.000 0.948 201 D CB 1.660 42.650 40.800 0.317 0.000 1.202 201 D HN -0.164 nan 8.370 nan 0.000 0.561 202 P HA -0.041 nan 4.420 nan 0.000 0.222 202 P C 0.706 178.210 177.300 0.341 0.000 1.147 202 P CA 0.565 63.854 63.100 0.315 0.000 0.790 202 P CB 0.520 32.379 31.700 0.265 0.000 0.780 203 D N -1.307 119.200 120.400 0.178 0.000 2.182 203 D HA -0.176 4.469 4.640 0.009 0.000 0.201 203 D C 1.626 177.947 176.300 0.034 0.000 0.986 203 D CA 1.143 55.184 54.000 0.068 0.000 0.847 203 D CB -0.880 39.870 40.800 -0.083 0.000 0.942 203 D HN 0.275 nan 8.370 nan 0.000 0.467 204 Y N -1.152 119.205 120.300 0.095 0.000 2.403 204 Y HA -0.127 4.430 4.550 0.011 0.000 0.291 204 Y C 1.952 177.913 175.900 0.102 0.000 1.143 204 Y CA 0.688 58.833 58.100 0.074 0.000 1.257 204 Y CB -0.133 38.359 38.460 0.055 0.000 0.984 204 Y HN -0.000 nan 8.280 nan 0.000 0.550 205 F N -2.448 117.535 119.950 0.054 0.000 2.536 205 F HA 0.046 4.581 4.527 0.013 0.000 0.278 205 F C 1.504 177.173 175.800 -0.218 0.000 0.945 205 F CA 0.310 58.225 58.000 -0.142 0.000 1.244 205 F CB -0.701 38.110 39.000 -0.314 0.000 1.118 205 F HN -0.164 nan 8.300 nan 0.000 0.725 206 Y N 0.308 120.709 120.300 0.169 0.000 2.439 206 Y HA 0.129 4.683 4.550 0.007 0.000 0.292 206 Y C 2.439 178.324 175.900 -0.025 0.000 1.130 206 Y CA 1.134 59.259 58.100 0.040 0.000 1.254 206 Y CB -0.873 37.662 38.460 0.125 0.000 1.000 206 Y HN 0.182 nan 8.280 nan 0.000 0.554 207 G N -0.647 108.207 108.800 0.090 0.000 3.141 207 G HA2 0.027 3.992 3.960 0.009 0.000 0.218 207 G HA3 0.027 3.992 3.960 0.009 0.000 0.218 207 G C 0.469 175.352 174.900 -0.028 0.000 1.170 207 G CA -0.129 44.986 45.100 0.024 0.000 0.769 207 G HN -0.098 nan 8.290 nan 0.000 0.546 208 K N 0.839 121.198 120.400 -0.068 0.000 2.164 208 K HA 0.504 4.830 4.320 0.009 0.000 0.258 208 K C -0.009 176.532 176.600 -0.099 0.000 0.951 208 K CA -0.624 55.614 56.287 -0.082 0.000 0.844 208 K CB 2.379 34.827 32.500 -0.086 0.000 1.099 208 K HN 0.036 nan 8.250 nan 0.000 0.435 209 V N -1.039 118.831 119.914 -0.073 0.000 2.966 209 V HA 0.297 4.422 4.120 0.009 0.000 0.317 209 V C 1.455 177.501 176.094 -0.080 0.000 1.070 209 V CA -0.825 61.431 62.300 -0.073 0.000 1.008 209 V CB 1.284 33.075 31.823 -0.054 0.000 1.070 209 V HN 0.456 nan 8.190 nan 0.000 0.457 210 V N 2.391 122.256 119.914 -0.081 0.000 2.282 210 V HA -0.273 3.852 4.120 0.009 0.000 0.249 210 V C 2.769 178.820 176.094 -0.072 0.000 1.057 210 V CA 2.979 65.234 62.300 -0.075 0.000 1.032 210 V CB -1.081 30.701 31.823 -0.068 0.000 0.645 210 V HN 1.159 nan 8.190 nan 0.000 0.447 211 K N -0.164 120.183 120.400 -0.090 0.000 2.209 211 K HA -0.216 4.109 4.320 0.009 0.000 0.204 211 K C 1.490 178.056 176.600 -0.057 0.000 1.048 211 K CA 1.916 58.153 56.287 -0.083 0.000 0.940 211 K CB -0.460 31.976 32.500 -0.107 0.000 0.729 211 K HN 0.386 nan 8.250 nan 0.000 0.451 212 D N 1.502 121.871 120.400 -0.052 0.000 2.219 212 D HA -0.072 4.573 4.640 0.009 0.000 0.205 212 D C 1.264 177.551 176.300 -0.022 0.000 0.970 212 D CA 1.300 55.279 54.000 -0.035 0.000 0.851 212 D CB 0.078 40.857 40.800 -0.035 0.000 0.943 212 D HN 0.323 nan 8.370 nan 0.000 0.488 216 T N -1.565 112.982 114.554 -0.012 0.000 3.054 216 T HA 0.200 4.555 4.350 0.009 0.000 0.255 216 T C 0.418 175.111 174.700 -0.012 0.000 1.035 216 T CA -0.155 61.936 62.100 -0.015 0.000 0.941 216 T CB -0.081 68.778 68.868 -0.016 0.000 1.026 216 T HN 0.478 nan 8.240 nan 0.000 0.533 217 N N 2.689 121.383 118.700 -0.010 0.000 2.406 217 N HA 0.309 5.054 4.740 0.009 0.000 0.251 217 N C -0.790 174.714 175.510 -0.010 0.000 1.069 217 N CA -0.118 52.927 53.050 -0.009 0.000 0.947 217 N CB 1.203 39.686 38.487 -0.007 0.000 1.111 217 N HN 0.442 nan 8.380 nan 0.000 0.497 218 L N 2.522 123.739 121.223 -0.010 0.000 2.255 218 L HA 0.351 4.696 4.340 0.009 0.000 0.289 218 L C -0.178 176.686 176.870 -0.010 0.000 1.046 218 L CA -0.791 54.042 54.840 -0.011 0.000 0.816 218 L CB 0.874 42.926 42.059 -0.011 0.000 1.197 218 L HN 0.064 nan 8.230 nan 0.000 0.427 219 V N 2.430 122.337 119.914 -0.011 0.000 2.328 219 V HA 0.374 4.500 4.120 0.009 0.000 0.278 219 V C 0.499 176.586 176.094 -0.012 0.000 1.021 219 V CA -0.476 61.818 62.300 -0.011 0.000 0.838 219 V CB 1.415 33.232 31.823 -0.011 0.000 0.999 219 V HN 0.856 nan 8.190 nan 0.000 0.447 220 T N 3.064 117.612 114.554 -0.010 0.000 2.950 220 T HA 0.865 5.220 4.350 0.009 0.000 0.288 220 T C -0.598 174.097 174.700 -0.008 0.000 1.035 220 T CA -0.728 61.366 62.100 -0.010 0.000 1.028 220 T CB 2.442 71.306 68.868 -0.008 0.000 1.109 220 T HN 0.490 nan 8.240 nan 0.000 0.514 221 I N 0.135 120.701 120.570 -0.007 0.000 2.913 221 I HA 0.338 4.513 4.170 0.009 0.000 0.302 221 I C -1.215 174.902 176.117 0.000 0.000 1.246 221 I CA -0.893 60.404 61.300 -0.005 0.000 1.010 221 I CB 2.250 40.246 38.000 -0.008 0.000 1.259 221 I HN 0.799 nan 8.210 nan 0.000 0.434 222 D N 4.999 125.401 120.400 0.003 0.000 2.390 222 D HA 0.007 4.653 4.640 0.009 0.000 0.249 222 D C 0.913 177.220 176.300 0.013 0.000 1.144 222 D CA 0.152 54.156 54.000 0.007 0.000 0.880 222 D CB 1.313 42.119 40.800 0.009 0.000 1.182 222 D HN 0.707 nan 8.370 nan 0.000 0.451 223 E N 3.160 123.368 120.200 0.013 0.000 2.333 223 E HA -0.157 4.198 4.350 0.009 0.000 0.198 223 E C 1.313 177.932 176.600 0.032 0.000 1.007 223 E CA 0.809 57.221 56.400 0.020 0.000 0.845 223 E CB -0.057 29.651 29.700 0.013 0.000 0.766 223 E HN 0.528 nan 8.360 nan 0.000 0.507 224 L N 0.682 121.922 121.223 0.028 0.000 2.567 224 L HA 0.277 4.622 4.340 0.009 0.000 0.225 224 L C 1.224 178.118 176.870 0.040 0.000 1.119 224 L CA -0.228 54.633 54.840 0.035 0.000 0.871 224 L CB -0.079 41.995 42.059 0.025 0.000 1.036 224 L HN 0.111 nan 8.230 nan 0.000 0.459 225 A N 0.693 123.533 122.820 0.033 0.000 2.425 225 A HA 0.292 4.617 4.320 0.009 0.000 0.242 225 A C 0.801 178.412 177.584 0.046 0.000 1.077 225 A CA -0.095 51.960 52.037 0.031 0.000 0.781 225 A CB 0.228 19.238 19.000 0.016 0.000 1.020 225 A HN 0.346 nan 8.150 nan 0.000 0.494 226 S N 0.729 116.455 115.700 0.044 0.000 2.579 226 S HA 0.214 4.690 4.470 0.009 0.000 0.275 226 S C 1.209 175.825 174.600 0.026 0.000 1.345 226 S CA -0.217 58.021 58.200 0.063 0.000 1.031 226 S CB 0.753 63.989 63.200 0.060 0.000 0.892 226 S HN 1.775 nan 8.310 nan 0.000 0.529 227 V N 0.262 120.207 119.914 0.051 0.000 2.594 227 V HA -0.191 3.934 4.120 0.009 0.000 0.253 227 V C 1.708 177.580 176.094 -0.369 0.000 1.069 227 V CA 1.883 64.120 62.300 -0.104 0.000 1.082 227 V CB -1.628 30.175 31.823 -0.033 0.000 0.680 227 V HN 0.788 nan 8.190 nan 0.000 0.469 228 N N 1.052 119.642 118.700 -0.182 0.000 2.106 228 N HA -0.077 4.668 4.740 0.009 0.000 0.188 228 N C 1.955 177.391 175.510 -0.124 0.000 1.029 228 N CA 1.728 54.689 53.050 -0.148 0.000 0.848 228 N CB -0.478 38.076 38.487 0.112 0.000 1.007 228 N HN 0.464 nan 8.380 nan 0.000 0.423 229 R N 0.503 120.965 120.500 -0.063 0.000 2.081 229 R HA 0.002 4.347 4.340 0.009 0.000 0.235 229 R C 2.130 178.385 176.300 -0.074 0.000 1.131 229 R CA 1.224 57.297 56.100 -0.045 0.000 0.960 229 R CB -0.522 29.768 30.300 -0.016 0.000 0.856 229 R HN 0.272 nan 8.270 nan 0.000 0.436 230 A N 1.401 124.157 122.820 -0.107 0.000 1.865 230 A HA -0.181 4.144 4.320 0.009 0.000 0.217 230 A C 2.421 179.922 177.584 -0.138 0.000 1.191 230 A CA 1.944 53.915 52.037 -0.110 0.000 0.623 230 A CB -0.739 18.193 19.000 -0.113 0.000 0.826 230 A HN 0.408 nan 8.150 nan 0.000 0.444 231 A N -0.214 122.458 122.820 -0.246 0.000 1.883 231 A HA 0.080 4.405 4.320 0.009 0.000 0.217 231 A C 2.545 180.076 177.584 -0.088 0.000 1.186 231 A CA 2.511 54.426 52.037 -0.203 0.000 0.624 231 A CB -1.154 17.635 19.000 -0.351 0.000 0.822 231 A HN 1.184 nan 8.150 nan 0.000 0.444 232 A N -0.320 122.456 122.820 -0.074 0.000 1.902 232 A HA -0.066 4.259 4.320 0.009 0.000 0.217 232 A C 1.426 178.991 177.584 -0.031 0.000 1.181 232 A CA 1.477 53.493 52.037 -0.035 0.000 0.623 232 A CB -0.447 18.542 19.000 -0.019 0.000 0.818 232 A HN 0.720 nan 8.150 nan 0.000 0.443 236 V N -0.313 119.591 119.914 -0.016 0.000 2.358 236 V HA -0.070 4.055 4.120 0.009 0.000 0.246 236 V C 1.907 177.995 176.094 -0.009 0.000 1.047 236 V CA 1.519 63.813 62.300 -0.011 0.000 1.035 236 V CB -0.803 31.015 31.823 -0.008 0.000 0.658 236 V HN 0.277 nan 8.190 nan 0.000 0.452 237 K N 0.072 120.466 120.400 -0.010 0.000 2.444 237 K HA 0.184 4.509 4.320 0.009 0.000 0.193 237 K C 0.532 177.128 176.600 -0.007 0.000 1.024 237 K CA 0.055 56.337 56.287 -0.008 0.000 1.077 237 K CB -0.099 32.396 32.500 -0.010 0.000 0.833 237 K HN 0.536 nan 8.250 nan 0.000 0.517 238 R N 1.132 121.627 120.500 -0.008 0.000 3.264 238 R HA -0.165 4.181 4.340 0.009 0.000 0.251 238 R C -0.130 176.168 176.300 -0.004 0.000 0.971 238 R CA 0.627 56.723 56.100 -0.006 0.000 0.658 238 R CB -2.118 28.179 30.300 -0.005 0.000 1.095 238 R HN 0.396 nan 8.270 nan 0.000 0.443 239 I N -5.428 115.139 120.570 -0.005 0.000 3.074 239 I HA 0.694 4.869 4.170 0.009 0.000 0.310 239 I C 0.904 177.020 176.117 -0.002 0.000 1.153 239 I CA -0.889 60.410 61.300 -0.003 0.000 0.993 239 I CB 2.250 40.246 38.000 -0.006 0.000 1.237 239 I HN 0.020 nan 8.210 nan 0.000 0.443 240 G N 1.134 109.935 108.800 0.002 0.000 3.324 240 G HA2 0.448 4.414 3.960 0.009 0.000 0.251 240 G HA3 0.448 4.414 3.960 0.009 0.000 0.251 240 G C 0.041 174.941 174.900 0.001 0.000 1.072 240 G CA 0.453 45.556 45.100 0.007 0.000 0.787 240 G HN 0.887 nan 8.290 nan 0.000 0.537 241 S N -0.672 115.024 115.700 -0.007 0.000 2.570 241 S HA 0.777 5.253 4.470 0.009 0.000 0.270 241 S C -1.395 173.195 174.600 -0.018 0.000 1.149 241 S CA -0.792 57.399 58.200 -0.014 0.000 0.837 241 S CB 2.006 65.195 63.200 -0.019 0.000 1.124 241 S HN 0.064 nan 8.310 nan 0.000 0.465 242 L N 1.468 122.679 121.223 -0.021 0.000 2.401 242 L HA 0.587 4.932 4.340 0.009 0.000 0.266 242 L C -0.964 175.893 176.870 -0.021 0.000 0.991 242 L CA -0.890 53.938 54.840 -0.020 0.000 0.818 242 L CB 1.855 43.903 42.059 -0.020 0.000 1.321 242 L HN 0.614 nan 8.230 nan 0.000 0.413 243 L N 3.165 124.376 121.223 -0.020 0.000 2.334 243 L HA 0.472 4.817 4.340 0.009 0.000 0.277 243 L C -0.778 176.083 176.870 -0.016 0.000 1.075 243 L CA -0.608 54.219 54.840 -0.022 0.000 0.804 243 L CB 1.535 43.582 42.059 -0.021 0.000 1.174 243 L HN 0.385 nan 8.230 nan 0.000 0.438 244 I N 3.837 124.398 120.570 -0.016 0.000 2.362 244 I HA 0.375 4.550 4.170 0.009 0.000 0.289 244 I C -0.183 175.927 176.117 -0.011 0.000 0.994 244 I CA 0.078 61.372 61.300 -0.010 0.000 1.158 244 I CB 1.274 39.270 38.000 -0.007 0.000 1.315 244 I HN 0.315 nan 8.210 nan 0.000 0.451 245 L N 5.563 126.781 121.223 -0.008 0.000 2.331 245 L HA 0.546 4.891 4.340 0.009 0.000 0.275 245 L C 0.225 177.092 176.870 -0.004 0.000 1.022 245 L CA -0.970 53.866 54.840 -0.007 0.000 0.812 245 L CB 1.194 43.249 42.059 -0.006 0.000 1.257 245 L HN 0.531 nan 8.230 nan 0.000 0.435 246 N N 0.935 119.633 118.700 -0.004 0.000 2.354 246 N HA 0.073 4.819 4.740 0.009 0.000 0.246 246 N C 0.988 176.497 175.510 -0.001 0.000 1.285 246 N CA 0.255 53.304 53.050 -0.002 0.000 0.925 246 N CB 0.797 39.284 38.487 -0.001 0.000 1.174 246 N HN 0.621 nan 8.380 nan 0.000 0.478 247 K N 0.417 120.817 120.400 -0.000 0.000 2.152 247 K HA -0.172 4.153 4.320 0.009 0.000 0.206 247 K C 0.940 177.541 176.600 0.001 0.000 1.048 247 K CA 2.116 58.404 56.287 0.000 0.000 0.933 247 K CB -0.827 31.674 32.500 0.001 0.000 0.721 247 K HN 0.799 nan 8.250 nan 0.000 0.447 248 D N -0.576 119.824 120.400 0.001 0.000 2.319 248 D HA -0.032 4.613 4.640 0.009 0.000 0.230 248 D C -0.083 176.219 176.300 0.003 0.000 1.094 248 D CA 0.120 54.122 54.000 0.003 0.000 0.856 248 D CB -0.242 40.560 40.800 0.003 0.000 0.915 248 D HN 0.446 nan 8.370 nan 0.000 0.517 249 N N -0.308 118.393 118.700 0.002 0.000 2.850 249 N HA -0.152 4.594 4.740 0.009 0.000 0.249 249 N C -0.270 175.242 175.510 0.002 0.000 1.060 249 N CA 1.300 54.351 53.050 0.001 0.000 0.825 249 N CB -2.316 36.172 38.487 0.001 0.000 1.132 249 N HN 0.628 nan 8.380 nan 0.000 0.564 250 T N -1.519 113.037 114.554 0.003 0.000 2.849 250 T HA 0.554 4.909 4.350 0.009 0.000 0.284 250 T C 0.705 175.404 174.700 -0.002 0.000 1.004 250 T CA -0.797 61.305 62.100 0.003 0.000 1.021 250 T CB 1.807 70.678 68.868 0.005 0.000 1.013 250 T HN 0.172 nan 8.240 nan 0.000 0.527 251 I N 1.093 121.661 120.570 -0.004 0.000 2.529 251 I HA 0.354 4.530 4.170 0.009 0.000 0.284 251 I C 1.280 177.390 176.117 -0.011 0.000 1.082 251 I CA -0.464 60.830 61.300 -0.011 0.000 1.406 251 I CB 0.864 38.854 38.000 -0.017 0.000 1.405 251 I HN 0.821 nan 8.210 nan 0.000 0.548 252 R N 4.461 124.952 120.500 -0.014 0.000 2.140 252 R HA 0.425 4.770 4.340 0.009 0.000 0.200 252 R C 0.421 176.709 176.300 -0.019 0.000 1.069 252 R CA 0.457 56.550 56.100 -0.013 0.000 1.088 252 R CB 0.302 30.596 30.300 -0.009 0.000 1.012 252 R HN 0.789 nan 8.270 nan 0.000 0.500 253 G N 0.093 108.879 108.800 -0.023 0.000 2.600 253 G HA2 0.470 4.435 3.960 0.009 0.000 0.293 253 G HA3 0.470 4.435 3.960 0.009 0.000 0.293 253 G C -1.971 172.907 174.900 -0.038 0.000 1.408 253 G CA -0.626 44.456 45.100 -0.031 0.000 0.782 253 G HN 0.115 nan 8.290 nan 0.000 0.482 254 I N 0.095 120.635 120.570 -0.049 0.000 2.619 254 I HA 0.717 4.892 4.170 0.009 0.000 0.292 254 I C -1.461 174.635 176.117 -0.034 0.000 1.100 254 I CA -1.235 60.032 61.300 -0.055 0.000 1.043 254 I CB 1.924 39.865 38.000 -0.098 0.000 1.239 254 I HN 0.528 nan 8.210 nan 0.000 0.420 255 I N 6.954 127.512 120.570 -0.019 0.000 2.465 255 I HA 0.522 4.697 4.170 0.009 0.000 0.291 255 I C -0.376 175.736 176.117 -0.007 0.000 1.014 255 I CA 0.009 61.310 61.300 0.002 0.000 1.093 255 I CB 1.944 39.956 38.000 0.021 0.000 1.267 255 I HN 0.722 nan 8.210 nan 0.000 0.431 256 T N 1.608 116.163 114.554 0.002 0.000 2.926 256 T HA 0.351 4.707 4.350 0.009 0.000 0.289 256 T C 0.848 175.554 174.700 0.010 0.000 1.054 256 T CA -0.423 61.679 62.100 0.003 0.000 1.015 256 T CB 1.537 70.409 68.868 0.008 0.000 1.167 256 T HN 0.735 nan 8.240 nan 0.000 0.526 257 E N 0.370 120.580 120.200 0.016 0.000 2.265 257 E HA -0.220 4.135 4.350 0.009 0.000 0.196 257 E C 1.975 178.597 176.600 0.037 0.000 0.996 257 E CA 0.683 57.101 56.400 0.031 0.000 0.832 257 E CB -0.174 29.553 29.700 0.044 0.000 0.756 257 E HN 0.536 nan 8.360 nan 0.000 0.491 258 R N 1.762 122.281 120.500 0.032 0.000 2.066 258 R HA -0.135 4.210 4.340 0.009 0.000 0.232 258 R C 1.678 177.987 176.300 0.015 0.000 1.131 258 R CA 2.155 58.268 56.100 0.022 0.000 0.955 258 R CB -0.483 29.837 30.300 0.033 0.000 0.851 258 R HN 0.176 nan 8.270 nan 0.000 0.432 259 D N 0.358 120.776 120.400 0.031 0.000 2.123 259 D HA -0.161 4.485 4.640 0.009 0.000 0.196 259 D C 1.932 178.211 176.300 -0.035 0.000 0.992 259 D CA 1.487 55.514 54.000 0.046 0.000 0.833 259 D CB -0.108 40.743 40.800 0.086 0.000 0.954 259 D HN 0.294 nan 8.370 nan 0.000 0.455 260 L N 0.172 121.382 121.223 -0.021 0.000 2.141 260 L HA -0.144 4.202 4.340 0.009 0.000 0.209 260 L C 2.462 179.384 176.870 0.087 0.000 1.094 260 L CA 0.269 55.110 54.840 0.001 0.000 0.763 260 L CB -0.258 41.798 42.059 -0.005 0.000 0.908 260 L HN 0.049 nan 8.230 nan 0.000 0.437 261 L N 0.091 121.333 121.223 0.031 0.000 2.056 261 L HA -0.173 4.173 4.340 0.009 0.000 0.207 261 L C 2.315 179.134 176.870 -0.085 0.000 1.078 261 L CA 1.643 56.462 54.840 -0.036 0.000 0.749 261 L CB -0.257 41.743 42.059 -0.098 0.000 0.901 261 L HN 0.066 nan 8.230 nan 0.000 0.433 262 I N -0.771 119.747 120.570 -0.086 0.000 2.163 262 I HA -0.339 3.836 4.170 0.009 0.000 0.243 262 I C 2.560 178.621 176.117 -0.093 0.000 1.085 262 I CA 1.300 62.556 61.300 -0.073 0.000 1.347 262 I CB -0.596 37.426 38.000 0.037 0.000 1.044 262 I HN 0.330 nan 8.210 nan 0.000 0.408 263 A N 0.507 123.090 122.820 -0.395 0.000 1.902 263 A HA -0.231 4.094 4.320 0.009 0.000 0.217 263 A C 2.249 179.771 177.584 -0.104 0.000 1.181 263 A CA 1.611 53.202 52.037 -0.743 0.000 0.623 263 A CB -0.835 17.372 19.000 -1.321 0.000 0.818 263 A HN 0.391 nan 8.150 nan 0.000 0.443 264 L N -0.662 120.553 121.223 -0.013 0.000 2.046 264 L HA -0.196 4.149 4.340 0.009 0.000 0.208 264 L C 2.396 179.279 176.870 0.021 0.000 1.077 264 L CA 2.611 57.428 54.840 -0.038 0.000 0.747 264 L CB -0.798 41.194 42.059 -0.110 0.000 0.896 264 L HN 0.650 nan 8.230 nan 0.000 0.432 265 H N -1.510 117.494 119.070 -0.110 0.000 2.319 265 H HA -0.202 4.359 4.556 0.009 0.000 0.299 265 H C 2.107 177.429 175.328 -0.011 0.000 1.092 265 H CA 2.171 58.136 56.048 -0.139 0.000 1.302 265 H CB 0.038 29.626 29.762 -0.291 0.000 1.373 265 H HN 0.493 nan 8.280 nan 0.000 0.497 266 H N 0.361 119.483 119.070 0.087 0.000 2.353 266 H HA -0.104 4.457 4.556 0.009 0.000 0.300 266 H C 2.762 178.195 175.328 0.176 0.000 1.090 266 H CA 1.396 57.520 56.048 0.127 0.000 1.327 266 H CB -0.185 29.688 29.762 0.185 0.000 1.383 266 H HN 0.398 nan 8.280 nan 0.000 0.508 267 I N 0.524 121.290 120.570 0.327 0.000 2.163 267 I HA -0.281 3.894 4.170 0.009 0.000 0.243 267 I C 2.515 178.694 176.117 0.103 0.000 1.085 267 I CA 0.976 62.431 61.300 0.259 0.000 1.347 267 I CB -0.260 37.863 38.000 0.205 0.000 1.044 267 I HN 0.102 nan 8.210 nan 0.000 0.408 268 L N -0.170 121.081 121.223 0.047 0.000 2.027 268 L HA -0.106 4.239 4.340 0.009 0.000 0.206 268 L C 1.428 178.294 176.870 -0.007 0.000 1.074 268 L CA 0.603 55.441 54.840 -0.002 0.000 0.745 268 L CB -0.584 41.548 42.059 0.122 0.000 0.898 268 L HN 0.006 nan 8.230 nan 0.000 0.433 272 K N 0.682 121.011 120.400 -0.118 0.000 2.026 272 K HA -0.100 4.225 4.320 0.009 0.000 0.208 272 K C 1.509 177.970 176.600 -0.232 0.000 1.048 272 K CA 1.768 57.907 56.287 -0.247 0.000 0.929 272 K CB -0.922 31.330 32.500 -0.414 0.000 0.713 272 K HN 0.045 nan 8.250 nan 0.000 0.439 273 F N 0.809 120.737 119.950 -0.037 0.000 2.163 273 F HA 0.098 4.630 4.527 0.009 0.000 0.297 273 F C 2.500 178.288 175.800 -0.020 0.000 1.094 273 F CA 1.575 59.563 58.000 -0.020 0.000 1.290 273 F CB -0.034 38.966 39.000 -0.000 0.000 1.017 273 F HN 0.146 nan 8.300 nan 0.000 0.483 274 K N 0.911 121.403 120.400 0.153 0.000 2.209 274 K HA -0.193 4.133 4.320 0.009 0.000 0.204 274 K C 1.798 178.419 176.600 0.035 0.000 1.048 274 K CA 1.520 57.854 56.287 0.078 0.000 0.940 274 K CB -0.143 32.385 32.500 0.046 0.000 0.729 274 K HN 0.465 nan 8.250 nan 0.000 0.451 275 E N -0.206 119.998 120.200 0.006 0.000 2.418 275 E HA -0.050 4.305 4.350 0.009 0.000 0.197 275 E C 0.693 177.289 176.600 -0.007 0.000 1.026 275 E CA 0.371 56.762 56.400 -0.016 0.000 0.862 275 E CB -0.241 29.431 29.700 -0.047 0.000 0.799 275 E HN 0.128 nan 8.360 nan 0.000 0.518 276 K N 0.000 120.409 120.400 0.015 0.000 2.780 276 K HA 0.000 4.325 4.320 0.009 0.000 0.191 276 K CA 0.000 56.303 56.287 0.026 0.000 0.838 276 K CB 0.000 32.545 32.500 0.074 0.000 1.064 276 K HN 0.000 nan 8.250 nan 0.000 0.543