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 1ucf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MASKRALVIL AKGAEEMETV IPVDVMRRAG IKVTVAGLAG KDPVQCSRDV DATA SEQUENCE VICPDASLED AKKEGPYDVV VLPGGNLGAQ NLSESAAVKE ILKEQENRKG DATA SEQUENCE LIAAICAGPT ALLAHEIGFG SKVTTHPLAK DKMMNGGHYT YSENRVEKDG DATA SEQUENCE LILTSRGPGT SFEFALAIVE ALNGKEVAAQ VKAPLVLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 A N 1.516 124.330 122.820 -0.009 0.000 2.327 2 A HA 0.706 5.026 4.320 0.001 0.000 0.255 2 A C 0.199 177.778 177.584 -0.008 0.000 1.099 2 A CA -0.198 51.833 52.037 -0.010 0.000 0.801 2 A CB 0.301 19.291 19.000 -0.015 0.000 1.062 2 A HN 0.749 nan 8.150 nan 0.000 0.496 3 S N 1.176 116.872 115.700 -0.006 0.000 2.564 3 S HA 0.225 4.695 4.470 0.001 0.000 0.278 3 S C 0.271 174.870 174.600 -0.001 0.000 1.333 3 S CA -0.546 57.653 58.200 -0.002 0.000 1.048 3 S CB 0.373 63.574 63.200 0.002 0.000 0.900 3 S HN 0.531 nan 8.310 nan 0.000 0.505 4 K N 2.504 122.906 120.400 0.003 0.000 2.219 4 K HA 0.318 4.639 4.320 0.001 0.000 0.258 4 K C 0.160 176.776 176.600 0.027 0.000 1.008 4 K CA -0.005 56.288 56.287 0.009 0.000 0.928 4 K CB 0.413 32.918 32.500 0.008 0.000 0.983 4 K HN 0.572 nan 8.250 nan 0.000 0.484 5 R N 0.045 120.574 120.500 0.049 0.000 2.670 5 R HA 0.652 4.993 4.340 0.001 0.000 0.289 5 R C -0.852 175.574 176.300 0.211 0.000 0.965 5 R CA -0.874 55.298 56.100 0.120 0.000 0.899 5 R CB 2.044 32.389 30.300 0.076 0.000 1.173 5 R HN 0.631 nan 8.270 nan 0.000 0.456 6 A N 2.547 125.491 122.820 0.206 0.000 2.371 6 A HA 0.587 4.907 4.320 0.001 0.000 0.311 6 A C -1.517 176.025 177.584 -0.069 0.000 1.068 6 A CA -0.667 51.426 52.037 0.093 0.000 0.744 6 A CB 1.380 20.387 19.000 0.013 0.000 1.239 6 A HN 0.543 nan 8.150 nan 0.000 0.435 7 L N 3.293 124.325 121.223 -0.319 0.000 2.298 7 L HA 0.660 5.000 4.340 0.001 0.000 0.284 7 L C -1.141 175.570 176.870 -0.264 0.000 1.013 7 L CA -0.231 54.258 54.840 -0.585 0.000 0.824 7 L CB 1.592 42.994 42.059 -1.096 0.000 1.221 7 L HN 0.385 nan 8.230 nan 0.000 0.418 8 V N 7.018 126.825 119.914 -0.178 0.000 2.328 8 V HA 0.391 4.512 4.120 0.001 0.000 0.278 8 V C 0.297 176.341 176.094 -0.084 0.000 1.021 8 V CA -0.440 61.806 62.300 -0.090 0.000 0.838 8 V CB 1.248 33.040 31.823 -0.050 0.000 0.999 8 V HN 0.589 nan 8.190 nan 0.000 0.447 9 I N 6.105 126.637 120.570 -0.064 0.000 2.337 9 I HA 0.240 4.410 4.170 0.001 0.000 0.291 9 I C -0.342 175.760 176.117 -0.026 0.000 1.046 9 I CA -0.288 60.983 61.300 -0.049 0.000 1.324 9 I CB 1.066 39.043 38.000 -0.038 0.000 1.409 9 I HN 0.390 nan 8.210 nan 0.000 0.494 10 L N 8.020 129.228 121.223 -0.026 0.000 2.265 10 L HA 0.732 5.073 4.340 0.001 0.000 0.289 10 L C -0.098 176.765 176.870 -0.013 0.000 1.033 10 L CA 0.003 54.833 54.840 -0.018 0.000 0.814 10 L CB 0.893 42.941 42.059 -0.018 0.000 1.203 10 L HN 0.662 nan 8.230 nan 0.000 0.423 11 A N 4.717 127.531 122.820 -0.010 0.000 2.354 11 A HA 0.563 4.883 4.320 0.001 0.000 0.321 11 A C -0.595 176.984 177.584 -0.008 0.000 1.125 11 A CA -0.875 51.158 52.037 -0.006 0.000 0.799 11 A CB 0.831 19.830 19.000 -0.001 0.000 1.293 11 A HN 0.700 nan 8.150 nan 0.000 0.452 12 K N 0.124 120.520 120.400 -0.007 0.000 2.485 12 K HA 0.317 4.638 4.320 0.001 0.000 0.277 12 K C 1.132 177.725 176.600 -0.011 0.000 0.990 12 K CA 1.471 57.753 56.287 -0.009 0.000 0.994 12 K CB -0.027 32.469 32.500 -0.007 0.000 0.906 12 K HN 1.864 nan 8.250 nan 0.000 0.488 13 G N 1.593 110.384 108.800 -0.014 0.000 2.179 13 G HA2 -0.300 3.661 3.960 0.001 0.000 0.260 13 G HA3 -0.300 3.661 3.960 0.001 0.000 0.260 13 G C 0.152 175.038 174.900 -0.024 0.000 0.977 13 G CA 0.158 45.247 45.100 -0.019 0.000 0.641 13 G HN 0.948 nan 8.290 nan 0.000 0.533 14 A N 0.016 122.823 122.820 -0.021 0.000 2.445 14 A HA 0.531 4.851 4.320 0.001 0.000 0.242 14 A C 0.695 178.261 177.584 -0.030 0.000 1.075 14 A CA 0.149 52.171 52.037 -0.025 0.000 0.777 14 A CB 0.376 19.364 19.000 -0.020 0.000 1.013 14 A HN 0.299 nan 8.150 nan 0.000 0.493 15 E N 1.522 121.699 120.200 -0.038 0.000 2.220 15 E HA -0.004 4.347 4.350 0.001 0.000 0.272 15 E C 1.155 177.734 176.600 -0.034 0.000 1.099 15 E CA -0.066 56.310 56.400 -0.040 0.000 0.907 15 E CB 0.480 30.150 29.700 -0.051 0.000 1.022 15 E HN 0.727 nan 8.360 nan 0.000 0.428 16 E N 5.020 125.203 120.200 -0.028 0.000 2.118 16 E HA -0.240 4.111 4.350 0.001 0.000 0.195 16 E C 1.452 178.034 176.600 -0.031 0.000 0.992 16 E CA 1.185 57.571 56.400 -0.024 0.000 0.804 16 E CB -0.279 29.411 29.700 -0.017 0.000 0.741 16 E HN 0.559 nan 8.360 nan 0.000 0.458 17 M N 0.677 120.256 119.600 -0.035 0.000 2.175 17 M HA -0.087 4.393 4.480 0.001 0.000 0.264 17 M C 1.942 178.198 176.300 -0.073 0.000 1.063 17 M CA 1.539 56.808 55.300 -0.050 0.000 1.119 17 M CB -0.264 32.314 32.600 -0.038 0.000 1.377 17 M HN 0.052 nan 8.290 nan 0.000 0.415 18 E N -0.563 119.600 120.200 -0.061 0.000 2.478 18 E HA -0.068 4.282 4.350 0.001 0.000 0.198 18 E C 1.542 178.127 176.600 -0.025 0.000 1.046 18 E CA 0.837 57.199 56.400 -0.063 0.000 0.870 18 E CB 0.060 29.708 29.700 -0.086 0.000 0.818 18 E HN 0.466 nan 8.360 nan 0.000 0.527 19 T N -0.227 114.310 114.554 -0.028 0.000 2.988 19 T HA -0.021 4.330 4.350 0.001 0.000 0.240 19 T C 2.067 176.754 174.700 -0.022 0.000 1.014 19 T CA 0.295 62.387 62.100 -0.013 0.000 1.155 19 T CB 0.011 68.869 68.868 -0.017 0.000 0.872 19 T HN -0.051 nan 8.240 nan 0.000 0.440 20 V N 1.910 121.803 119.914 -0.036 0.000 2.343 20 V HA -0.101 4.020 4.120 0.001 0.000 0.247 20 V C 2.399 178.450 176.094 -0.071 0.000 1.051 20 V CA 1.423 63.699 62.300 -0.042 0.000 1.036 20 V CB -0.679 31.124 31.823 -0.034 0.000 0.654 20 V HN 0.438 nan 8.190 nan 0.000 0.451 21 I N 0.007 120.497 120.570 -0.132 0.000 2.179 21 I HA -0.170 4.000 4.170 0.001 0.000 0.242 21 I C -0.148 175.876 176.117 -0.154 0.000 1.088 21 I CA 1.816 62.964 61.300 -0.254 0.000 1.357 21 I CB -1.410 36.283 38.000 -0.512 0.000 1.051 21 I HN 0.361 nan 8.210 nan 0.000 0.409 22 P HA -0.095 nan 4.420 nan 0.000 0.216 22 P C 1.989 179.268 177.300 -0.035 0.000 1.153 22 P CA 1.076 64.159 63.100 -0.028 0.000 0.844 22 P CB 0.090 31.828 31.700 0.063 0.000 0.787 23 V N 0.472 120.370 119.914 -0.026 0.000 2.295 23 V HA -0.251 3.869 4.120 0.001 0.000 0.246 23 V C 2.277 178.362 176.094 -0.014 0.000 1.049 23 V CA 2.225 64.514 62.300 -0.019 0.000 1.024 23 V CB -1.128 30.686 31.823 -0.015 0.000 0.648 23 V HN 0.190 nan 8.190 nan 0.000 0.447 24 D N 0.184 120.575 120.400 -0.016 0.000 2.078 24 D HA -0.145 4.495 4.640 0.001 0.000 0.193 24 D C 2.137 178.446 176.300 0.015 0.000 0.990 24 D CA 1.760 55.762 54.000 0.003 0.000 0.827 24 D CB -0.082 40.722 40.800 0.006 0.000 0.975 24 D HN 0.253 nan 8.370 nan 0.000 0.451 25 V N 1.064 120.984 119.914 0.011 0.000 2.332 25 V HA -0.253 3.868 4.120 0.001 0.000 0.248 25 V C 2.761 178.862 176.094 0.012 0.000 1.055 25 V CA 1.542 63.862 62.300 0.034 0.000 1.038 25 V CB -0.440 31.409 31.823 0.044 0.000 0.651 25 V HN 0.281 nan 8.190 nan 0.000 0.450 26 M N -0.957 118.637 119.600 -0.011 0.000 2.117 26 M HA -0.167 4.314 4.480 0.001 0.000 0.262 26 M C 2.444 178.744 176.300 -0.001 0.000 1.065 26 M CA 1.756 57.047 55.300 -0.016 0.000 1.114 26 M CB -0.444 32.139 32.600 -0.029 0.000 1.361 26 M HN 0.200 nan 8.290 nan 0.000 0.408 27 R N -0.270 120.232 120.500 0.004 0.000 2.115 27 R HA -0.074 4.267 4.340 0.001 0.000 0.230 27 R C 2.177 178.485 176.300 0.013 0.000 1.111 27 R CA 1.083 57.188 56.100 0.009 0.000 0.976 27 R CB -0.187 30.119 30.300 0.010 0.000 0.870 27 R HN 0.366 nan 8.270 nan 0.000 0.445 28 R N 0.013 120.524 120.500 0.018 0.000 2.148 28 R HA -0.031 4.310 4.340 0.001 0.000 0.227 28 R C 1.831 178.141 176.300 0.017 0.000 1.103 28 R CA 1.185 57.298 56.100 0.022 0.000 0.983 28 R CB -0.067 30.254 30.300 0.035 0.000 0.874 28 R HN 0.145 nan 8.270 nan 0.000 0.451 29 A N -0.031 122.797 122.820 0.012 0.000 2.238 29 A HA 0.218 4.538 4.320 0.001 0.000 0.208 29 A C 1.351 178.938 177.584 0.005 0.000 1.177 29 A CA 0.694 52.736 52.037 0.007 0.000 0.804 29 A CB -0.117 18.883 19.000 0.001 0.000 0.823 29 A HN 0.431 nan 8.150 nan 0.000 0.482 30 G N -0.835 107.969 108.800 0.007 0.000 2.143 30 G HA2 -0.231 3.729 3.960 0.001 0.000 0.249 30 G HA3 -0.231 3.729 3.960 0.001 0.000 0.249 30 G C 0.127 175.032 174.900 0.008 0.000 0.981 30 G CA 0.297 45.401 45.100 0.007 0.000 0.665 30 G HN 0.479 nan 8.290 nan 0.000 0.528 31 I N 0.686 121.261 120.570 0.008 0.000 2.474 31 I HA 0.224 4.395 4.170 0.001 0.000 0.287 31 I C 0.751 176.880 176.117 0.020 0.000 1.048 31 I CA -0.245 61.062 61.300 0.012 0.000 1.383 31 I CB 0.926 38.930 38.000 0.006 0.000 1.412 31 I HN -0.041 nan 8.210 nan 0.000 0.531 32 K N 5.605 126.024 120.400 0.031 0.000 2.273 32 K HA 0.374 4.695 4.320 0.001 0.000 0.287 32 K C -0.970 175.668 176.600 0.064 0.000 1.089 32 K CA -0.340 55.972 56.287 0.042 0.000 0.909 32 K CB 0.894 33.418 32.500 0.041 0.000 1.123 32 K HN 0.316 nan 8.250 nan 0.000 0.473 33 V N 2.827 122.768 119.914 0.045 0.000 2.427 33 V HA 0.231 4.351 4.120 0.001 0.000 0.286 33 V C 0.071 176.185 176.094 0.033 0.000 1.034 33 V CA -0.663 61.657 62.300 0.035 0.000 0.893 33 V CB 1.779 33.607 31.823 0.008 0.000 0.982 33 V HN 0.677 nan 8.190 nan 0.000 0.452 34 T N 4.002 118.566 114.554 0.016 0.000 2.809 34 T HA 0.379 4.730 4.350 0.001 0.000 0.296 34 T C -0.265 174.403 174.700 -0.053 0.000 1.015 34 T CA -0.309 61.792 62.100 0.002 0.000 0.954 34 T CB 1.313 70.206 68.868 0.042 0.000 0.950 34 T HN 0.343 nan 8.240 nan 0.000 0.450 35 V N 3.644 123.540 119.914 -0.030 0.000 2.356 35 V HA 0.529 4.650 4.120 0.001 0.000 0.258 35 V C 0.561 176.632 176.094 -0.037 0.000 1.065 35 V CA -0.669 61.609 62.300 -0.037 0.000 0.935 35 V CB 0.144 31.955 31.823 -0.021 0.000 1.061 35 V HN 1.022 nan 8.190 nan 0.000 0.484 36 A N 4.343 127.129 122.820 -0.058 0.000 2.260 36 A HA 0.721 5.042 4.320 0.001 0.000 0.314 36 A C 0.678 178.241 177.584 -0.034 0.000 1.257 36 A CA -0.156 51.853 52.037 -0.047 0.000 0.871 36 A CB 0.792 19.749 19.000 -0.072 0.000 1.166 36 A HN 0.901 nan 8.150 nan 0.000 0.522 37 G N 1.553 110.341 108.800 -0.020 0.000 2.358 37 G HA2 0.392 4.353 3.960 0.001 0.000 0.273 37 G HA3 0.392 4.353 3.960 0.001 0.000 0.273 37 G C 0.735 175.627 174.900 -0.013 0.000 1.215 37 G CA -0.283 44.808 45.100 -0.015 0.000 0.910 37 G HN 0.878 nan 8.290 nan 0.000 0.467 38 L N 3.709 124.925 121.223 -0.012 0.000 1.990 38 L HA -0.103 4.237 4.340 0.001 0.000 0.213 38 L C 2.695 179.562 176.870 -0.004 0.000 1.072 38 L CA 2.864 57.699 54.840 -0.008 0.000 0.755 38 L CB -0.347 41.711 42.059 -0.003 0.000 0.889 38 L HN 0.522 nan 8.230 nan 0.000 0.432 39 A N -1.703 121.115 122.820 -0.003 0.000 2.206 39 A HA 0.515 4.835 4.320 0.001 0.000 0.211 39 A C 1.156 178.740 177.584 -0.001 0.000 1.158 39 A CA 0.780 52.817 52.037 -0.001 0.000 0.761 39 A CB -0.762 18.238 19.000 -0.001 0.000 0.801 39 A HN 0.746 nan 8.150 nan 0.000 0.473 40 G N -2.763 106.035 108.800 -0.002 0.000 2.302 40 G HA2 0.422 4.383 3.960 0.001 0.000 0.264 40 G HA3 0.422 4.383 3.960 0.001 0.000 0.264 40 G C 0.351 175.250 174.900 -0.002 0.000 1.335 40 G CA 0.301 45.400 45.100 -0.001 0.000 0.982 40 G HN 0.751 nan 8.290 nan 0.000 0.473 41 K N -0.407 119.993 120.400 -0.000 0.000 2.374 41 K HA 0.432 4.752 4.320 0.001 0.000 0.196 41 K C 0.602 177.201 176.600 -0.000 0.000 1.023 41 K CA 1.254 57.541 56.287 0.000 0.000 1.103 41 K CB -0.169 32.332 32.500 0.002 0.000 0.848 41 K HN 0.556 nan 8.250 nan 0.000 0.528 42 D N 1.267 121.666 120.400 -0.001 0.000 2.357 42 D HA 0.235 4.875 4.640 0.001 0.000 0.242 42 D C -2.377 173.922 176.300 -0.002 0.000 1.153 42 D CA -1.950 52.050 54.000 -0.001 0.000 0.918 42 D CB 0.967 41.766 40.800 -0.001 0.000 1.181 42 D HN 0.064 nan 8.370 nan 0.000 0.435 43 P HA 0.006 nan 4.420 nan 0.000 0.266 43 P C -0.708 176.589 177.300 -0.004 0.000 1.193 43 P CA 0.004 63.103 63.100 -0.003 0.000 0.770 43 P CB 0.561 32.260 31.700 -0.002 0.000 0.836 44 V N 3.607 123.518 119.914 -0.005 0.000 2.417 44 V HA 0.238 4.358 4.120 0.001 0.000 0.291 44 V C 0.250 176.340 176.094 -0.007 0.000 1.024 44 V CA -0.438 61.858 62.300 -0.006 0.000 0.861 44 V CB 1.305 33.123 31.823 -0.008 0.000 0.985 44 V HN 0.477 nan 8.190 nan 0.000 0.436 45 Q N 3.690 123.486 119.800 -0.007 0.000 2.337 45 Q HA 0.280 4.620 4.340 0.001 0.000 0.255 45 Q C -0.424 175.570 176.000 -0.010 0.000 0.997 45 Q CA -0.423 55.376 55.803 -0.008 0.000 0.925 45 Q CB 0.720 29.454 28.738 -0.007 0.000 1.212 45 Q HN 0.875 nan 8.270 nan 0.000 0.436 46 C N 1.775 121.068 119.300 -0.011 0.000 2.553 46 C HA 0.096 4.557 4.460 0.001 0.000 0.345 46 C C 2.283 177.264 174.990 -0.016 0.000 1.369 46 C CA 0.102 59.111 59.018 -0.014 0.000 2.447 46 C CB 0.791 28.522 27.740 -0.015 0.000 2.358 46 C HN 1.098 nan 8.230 nan 0.000 0.676 47 S N 0.831 116.518 115.700 -0.021 0.000 2.387 47 S HA -0.202 4.269 4.470 0.001 0.000 0.230 47 S C 1.185 175.773 174.600 -0.020 0.000 1.035 47 S CA 1.549 59.735 58.200 -0.024 0.000 1.014 47 S CB -0.291 62.889 63.200 -0.032 0.000 0.836 47 S HN 0.745 nan 8.310 nan 0.000 0.466 48 R N 0.966 121.456 120.500 -0.017 0.000 2.694 48 R HA 0.327 4.667 4.340 0.001 0.000 0.334 48 R C -0.402 175.893 176.300 -0.009 0.000 1.143 48 R CA 0.230 56.322 56.100 -0.013 0.000 1.073 48 R CB -0.475 29.818 30.300 -0.011 0.000 1.366 48 R HN 0.244 nan 8.270 nan 0.000 0.577 49 D N -1.638 118.756 120.400 -0.010 0.000 3.079 49 D HA -0.160 4.480 4.640 0.001 0.000 0.214 49 D C -0.576 175.720 176.300 -0.006 0.000 1.145 49 D CA 0.842 54.838 54.000 -0.007 0.000 0.958 49 D CB -1.162 39.634 40.800 -0.006 0.000 1.117 49 D HN 0.061 nan 8.370 nan 0.000 0.416 50 V N 0.970 120.880 119.914 -0.007 0.000 2.572 50 V HA 0.171 4.291 4.120 0.001 0.000 0.291 50 V C 0.911 177.001 176.094 -0.006 0.000 1.039 50 V CA -0.259 62.038 62.300 -0.005 0.000 1.055 50 V CB 1.745 33.565 31.823 -0.006 0.000 0.969 50 V HN -0.058 nan 8.190 nan 0.000 0.482 51 V N 7.434 127.345 119.914 -0.004 0.000 2.350 51 V HA 0.449 4.569 4.120 0.001 0.000 0.276 51 V C 0.006 176.097 176.094 -0.004 0.000 1.028 51 V CA -0.260 62.037 62.300 -0.004 0.000 0.860 51 V CB 1.226 33.047 31.823 -0.003 0.000 0.990 51 V HN 0.621 nan 8.190 nan 0.000 0.453 52 I N 3.929 124.495 120.570 -0.005 0.000 2.441 52 I HA 0.406 4.577 4.170 0.001 0.000 0.295 52 I C -0.291 175.823 176.117 -0.005 0.000 0.994 52 I CA -0.333 60.964 61.300 -0.005 0.000 1.144 52 I CB 1.801 39.796 38.000 -0.007 0.000 1.314 52 I HN 0.497 nan 8.210 nan 0.000 0.445 53 C N 7.330 126.628 119.300 -0.003 0.000 2.246 53 C HA 0.366 4.826 4.460 0.001 0.000 0.329 53 C C -1.658 173.330 174.990 -0.003 0.000 1.221 53 C CA -1.251 57.765 59.018 -0.002 0.000 1.697 53 C CB -0.397 27.343 27.740 -0.001 0.000 2.312 53 C HN 0.508 nan 8.230 nan 0.000 0.509 54 P HA 0.127 nan 4.420 nan 0.000 0.272 54 P C 0.187 177.486 177.300 -0.002 0.000 1.230 54 P CA 0.211 63.307 63.100 -0.006 0.000 0.788 54 P CB 0.998 32.692 31.700 -0.009 0.000 0.949 55 D N -0.049 120.349 120.400 -0.002 0.000 2.219 55 D HA 0.093 4.733 4.640 0.001 0.000 0.205 55 D C 0.871 177.175 176.300 0.008 0.000 0.970 55 D CA 1.318 55.321 54.000 0.005 0.000 0.851 55 D CB 0.205 41.010 40.800 0.009 0.000 0.943 55 D HN 0.552 nan 8.370 nan 0.000 0.488 56 A N -0.303 122.520 122.820 0.005 0.000 2.540 56 A HA 0.485 4.805 4.320 0.001 0.000 0.291 56 A C -0.705 176.881 177.584 0.002 0.000 1.083 56 A CA -0.470 51.572 52.037 0.008 0.000 0.650 56 A CB 0.739 19.751 19.000 0.019 0.000 1.292 56 A HN 0.022 nan 8.150 nan 0.000 0.435 57 S N -0.341 115.361 115.700 0.005 0.000 2.601 57 S HA 0.420 4.890 4.470 0.001 0.000 0.271 57 S C 0.956 175.556 174.600 0.000 0.000 1.305 57 S CA 0.051 58.252 58.200 0.001 0.000 1.022 57 S CB 0.966 64.168 63.200 0.003 0.000 0.940 57 S HN 1.729 nan 8.310 nan 0.000 0.525 58 L N 1.256 122.475 121.223 -0.007 0.000 2.083 58 L HA -0.016 4.325 4.340 0.001 0.000 0.209 58 L C 2.472 179.344 176.870 0.003 0.000 1.083 58 L CA 1.971 56.804 54.840 -0.012 0.000 0.752 58 L CB -1.099 40.948 42.059 -0.019 0.000 0.899 58 L HN 1.016 nan 8.230 nan 0.000 0.433 59 E N -0.630 119.573 120.200 0.004 0.000 2.049 59 E HA -0.271 4.079 4.350 0.001 0.000 0.198 59 E C 1.681 178.292 176.600 0.018 0.000 1.007 59 E CA 1.833 58.238 56.400 0.009 0.000 0.809 59 E CB -0.008 29.696 29.700 0.006 0.000 0.749 59 E HN 0.591 nan 8.360 nan 0.000 0.450 60 D N -0.376 120.036 120.400 0.020 0.000 2.103 60 D HA -0.096 4.545 4.640 0.001 0.000 0.199 60 D C 1.855 178.186 176.300 0.052 0.000 0.978 60 D CA 1.211 55.229 54.000 0.029 0.000 0.829 60 D CB -0.368 40.446 40.800 0.024 0.000 0.981 60 D HN 0.247 nan 8.370 nan 0.000 0.464 61 A N 1.346 124.202 122.820 0.060 0.000 1.940 61 A HA -0.230 4.090 4.320 0.001 0.000 0.219 61 A C 2.062 179.755 177.584 0.183 0.000 1.176 61 A CA 1.662 53.770 52.037 0.119 0.000 0.631 61 A CB -0.568 18.466 19.000 0.057 0.000 0.814 61 A HN 0.144 nan 8.150 nan 0.000 0.446 62 K N 0.069 120.534 120.400 0.108 0.000 2.152 62 K HA -0.170 4.151 4.320 0.001 0.000 0.206 62 K C 1.471 178.134 176.600 0.104 0.000 1.048 62 K CA 1.717 58.072 56.287 0.114 0.000 0.933 62 K CB -0.153 32.377 32.500 0.049 0.000 0.721 62 K HN 0.492 nan 8.250 nan 0.000 0.447 63 K N 0.144 120.586 120.400 0.070 0.000 2.487 63 K HA -0.005 4.316 4.320 0.001 0.000 0.192 63 K C 0.498 177.110 176.600 0.020 0.000 1.027 63 K CA 0.394 56.703 56.287 0.036 0.000 1.054 63 K CB 0.415 32.929 32.500 0.023 0.000 0.824 63 K HN 0.087 nan 8.250 nan 0.000 0.510 64 E N 0.525 120.750 120.200 0.042 0.000 2.499 64 E HA 0.088 4.439 4.350 0.001 0.000 0.199 64 E C 0.689 177.157 176.600 -0.220 0.000 1.016 64 E CA -0.087 56.292 56.400 -0.034 0.000 0.933 64 E CB 0.582 30.296 29.700 0.023 0.000 1.050 64 E HN 0.269 nan 8.360 nan 0.000 0.462 65 G N 2.884 111.578 108.800 -0.177 0.000 2.631 65 G HA2 0.251 4.211 3.960 0.001 0.000 0.271 65 G HA3 0.251 4.211 3.960 0.001 0.000 0.271 65 G C -1.849 172.875 174.900 -0.294 0.000 1.302 65 G CA -0.572 44.307 45.100 -0.369 0.000 1.002 65 G HN 0.030 nan 8.290 nan 0.000 0.519 66 P HA 0.394 nan 4.420 nan 0.000 0.281 66 P C -1.644 175.438 177.300 -0.363 0.000 1.264 66 P CA -0.459 62.521 63.100 -0.199 0.000 0.824 66 P CB 1.110 32.765 31.700 -0.075 0.000 1.092 67 Y N -0.772 119.523 120.300 -0.009 0.000 2.446 67 Y HA 0.186 4.736 4.550 0.001 0.000 0.338 67 Y C 1.658 177.552 175.900 -0.010 0.000 1.055 67 Y CA -0.269 57.825 58.100 -0.009 0.000 1.101 67 Y CB 1.248 39.703 38.460 -0.008 0.000 1.221 67 Y HN 0.304 nan 8.280 nan 0.000 0.460 68 D N 0.970 121.446 120.400 0.128 0.000 2.348 68 D HA -0.024 4.616 4.640 0.001 0.000 0.216 68 D C -0.371 175.967 176.300 0.063 0.000 0.970 68 D CA 1.115 55.155 54.000 0.066 0.000 0.889 68 D CB 0.751 41.573 40.800 0.037 0.000 0.912 68 D HN 0.187 nan 8.370 nan 0.000 0.524 69 V N 0.541 120.509 119.914 0.090 0.000 2.924 69 V HA 0.209 4.330 4.120 0.001 0.000 0.300 69 V C -1.596 174.514 176.094 0.027 0.000 1.227 69 V CA -0.708 61.616 62.300 0.040 0.000 0.954 69 V CB 2.489 34.307 31.823 -0.007 0.000 1.055 69 V HN -0.274 nan 8.190 nan 0.000 0.429 70 V N 6.820 126.740 119.914 0.011 0.000 2.384 70 V HA 0.561 4.682 4.120 0.001 0.000 0.287 70 V C -0.226 175.867 176.094 -0.002 0.000 1.020 70 V CA -0.527 61.757 62.300 -0.026 0.000 0.850 70 V CB 1.767 33.584 31.823 -0.010 0.000 0.987 70 V HN 0.674 nan 8.190 nan 0.000 0.436 71 V N 6.703 126.609 119.914 -0.013 0.000 2.398 71 V HA 0.468 4.588 4.120 0.001 0.000 0.286 71 V C -0.160 175.971 176.094 0.063 0.000 1.026 71 V CA -0.489 61.842 62.300 0.052 0.000 0.868 71 V CB 1.656 33.503 31.823 0.040 0.000 0.982 71 V HN 0.639 nan 8.190 nan 0.000 0.443 72 L N 7.884 129.173 121.223 0.109 0.000 2.301 72 L HA 0.442 4.782 4.340 0.001 0.000 0.278 72 L C -2.224 174.671 176.870 0.041 0.000 1.022 72 L CA -1.611 53.266 54.840 0.062 0.000 0.854 72 L CB 1.777 43.869 42.059 0.055 0.000 1.226 72 L HN 0.420 nan 8.230 nan 0.000 0.429 73 P HA 0.120 nan 4.420 nan 0.000 0.273 73 P C 0.123 177.390 177.300 -0.054 0.000 1.250 73 P CA -0.095 62.992 63.100 -0.022 0.000 0.793 73 P CB 1.281 32.975 31.700 -0.010 0.000 1.011 74 G N -1.270 107.479 108.800 -0.085 0.000 2.714 74 G HA2 0.545 4.505 3.960 0.001 0.000 0.197 74 G HA3 0.545 4.505 3.960 0.001 0.000 0.197 74 G C -0.011 174.853 174.900 -0.061 0.000 1.449 74 G CA -0.438 44.616 45.100 -0.078 0.000 1.065 74 G HN 0.847 nan 8.290 nan 0.000 0.575 75 G N -1.016 107.742 108.800 -0.071 0.000 3.421 75 G HA2 -0.147 3.814 3.960 0.001 0.000 0.686 75 G HA3 -0.147 3.814 3.960 0.001 0.000 0.686 75 G C 0.463 175.326 174.900 -0.061 0.000 1.056 75 G CA 0.275 45.335 45.100 -0.068 0.000 0.891 75 G HN 0.568 nan 8.290 nan 0.000 0.514 76 N N 0.618 119.275 118.700 -0.072 0.000 2.037 76 N HA -0.153 4.588 4.740 0.001 0.000 0.196 76 N C 2.488 177.974 175.510 -0.040 0.000 1.034 76 N CA 1.837 54.852 53.050 -0.059 0.000 0.861 76 N CB -0.197 38.251 38.487 -0.065 0.000 1.039 76 N HN 0.508 nan 8.380 nan 0.000 0.427 77 L N 0.503 121.704 121.223 -0.036 0.000 2.093 77 L HA 0.023 4.364 4.340 0.001 0.000 0.208 77 L C 2.435 179.294 176.870 -0.020 0.000 1.085 77 L CA 1.423 56.248 54.840 -0.025 0.000 0.755 77 L CB -1.257 40.788 42.059 -0.023 0.000 0.904 77 L HN 0.187 nan 8.230 nan 0.000 0.435 78 G N -0.955 107.831 108.800 -0.023 0.000 2.421 78 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 78 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 78 G C 1.726 176.619 174.900 -0.012 0.000 1.171 78 G CA 0.819 45.909 45.100 -0.017 0.000 0.775 78 G HN 0.475 nan 8.290 nan 0.000 0.543 79 A N -0.004 122.805 122.820 -0.019 0.000 1.933 79 A HA 0.074 4.394 4.320 0.001 0.000 0.218 79 A C 2.643 180.221 177.584 -0.010 0.000 1.175 79 A CA 2.746 54.775 52.037 -0.015 0.000 0.628 79 A CB -0.968 18.017 19.000 -0.026 0.000 0.814 79 A HN 0.626 nan 8.150 nan 0.000 0.444 80 Q N 0.059 119.850 119.800 -0.014 0.000 2.084 80 Q HA -0.238 4.102 4.340 0.001 0.000 0.202 80 Q C 1.940 177.939 176.000 -0.000 0.000 0.978 80 Q CA 1.890 57.686 55.803 -0.012 0.000 0.844 80 Q CB -1.103 27.627 28.738 -0.014 0.000 0.898 80 Q HN 0.779 nan 8.270 nan 0.000 0.426 81 N N 0.308 119.011 118.700 0.005 0.000 2.166 81 N HA -0.045 4.695 4.740 0.001 0.000 0.186 81 N C 1.872 177.405 175.510 0.038 0.000 1.019 81 N CA 1.488 54.547 53.050 0.016 0.000 0.856 81 N CB -0.124 38.369 38.487 0.009 0.000 0.993 81 N HN 0.548 nan 8.380 nan 0.000 0.426 82 L N 0.468 121.717 121.223 0.043 0.000 2.093 82 L HA -0.059 4.282 4.340 0.001 0.000 0.208 82 L C 2.177 179.148 176.870 0.169 0.000 1.085 82 L CA 0.743 55.636 54.840 0.088 0.000 0.755 82 L CB -0.324 41.777 42.059 0.070 0.000 0.904 82 L HN 0.048 nan 8.230 nan 0.000 0.435 83 S N -0.393 115.338 115.700 0.051 0.000 2.423 83 S HA -0.143 4.327 4.470 0.001 0.000 0.231 83 S C 1.636 176.215 174.600 -0.035 0.000 1.014 83 S CA 1.074 59.215 58.200 -0.098 0.000 0.965 83 S CB -0.130 63.001 63.200 -0.114 0.000 0.785 83 S HN 0.474 nan 8.310 nan 0.000 0.495 84 E N 0.881 121.111 120.200 0.050 0.000 2.474 84 E HA 0.124 4.475 4.350 0.001 0.000 0.194 84 E C 0.325 176.991 176.600 0.109 0.000 1.041 84 E CA -0.164 56.276 56.400 0.066 0.000 0.874 84 E CB 0.304 30.023 29.700 0.033 0.000 0.914 84 E HN 0.171 nan 8.360 nan 0.000 0.498 85 S N 0.225 116.015 115.700 0.149 0.000 2.465 85 S HA 0.337 4.808 4.470 0.001 0.000 0.279 85 S C 0.983 175.621 174.600 0.064 0.000 1.201 85 S CA -0.161 58.094 58.200 0.093 0.000 1.053 85 S CB 1.261 64.496 63.200 0.059 0.000 0.953 85 S HN 0.238 nan 8.310 nan 0.000 0.488 86 A N 5.388 128.223 122.820 0.025 0.000 1.930 86 A HA 0.166 4.486 4.320 0.001 0.000 0.217 86 A C 2.327 179.867 177.584 -0.073 0.000 1.175 86 A CA 1.548 53.575 52.037 -0.017 0.000 0.627 86 A CB -1.184 17.815 19.000 -0.002 0.000 0.815 86 A HN 1.163 nan 8.150 nan 0.000 0.443 87 A N -0.467 122.323 122.820 -0.051 0.000 1.902 87 A HA -0.016 4.305 4.320 0.001 0.000 0.217 87 A C 2.208 179.732 177.584 -0.099 0.000 1.181 87 A CA 1.816 53.819 52.037 -0.057 0.000 0.623 87 A CB -0.871 18.111 19.000 -0.030 0.000 0.818 87 A HN 0.375 nan 8.150 nan 0.000 0.443 88 V N 0.232 120.071 119.914 -0.124 0.000 2.358 88 V HA -0.252 3.869 4.120 0.001 0.000 0.246 88 V C 2.515 178.368 176.094 -0.402 0.000 1.047 88 V CA 2.289 64.484 62.300 -0.174 0.000 1.035 88 V CB -0.644 31.142 31.823 -0.062 0.000 0.658 88 V HN 0.689 nan 8.190 nan 0.000 0.452 89 K N 0.428 120.405 120.400 -0.706 0.000 2.032 89 K HA -0.258 4.063 4.320 0.001 0.000 0.209 89 K C 2.278 178.694 176.600 -0.307 0.000 1.048 89 K CA 2.195 57.995 56.287 -0.812 0.000 0.927 89 K CB -0.196 32.001 32.500 -0.504 0.000 0.712 89 K HN 0.585 nan 8.250 nan 0.000 0.441 90 E N 1.226 121.311 120.200 -0.191 0.000 2.072 90 E HA -0.144 4.206 4.350 0.001 0.000 0.191 90 E C 1.894 178.448 176.600 -0.077 0.000 0.985 90 E CA 1.501 57.840 56.400 -0.101 0.000 0.801 90 E CB -0.734 28.926 29.700 -0.067 0.000 0.750 90 E HN 0.468 nan 8.360 nan 0.000 0.452 91 I N 0.199 120.722 120.570 -0.079 0.000 2.163 91 I HA -0.250 3.920 4.170 0.001 0.000 0.243 91 I C 2.804 178.902 176.117 -0.032 0.000 1.085 91 I CA 1.360 62.637 61.300 -0.038 0.000 1.347 91 I CB -0.230 37.747 38.000 -0.038 0.000 1.044 91 I HN 0.241 nan 8.210 nan 0.000 0.408 92 L N 0.297 121.484 121.223 -0.061 0.000 2.046 92 L HA -0.211 4.130 4.340 0.001 0.000 0.208 92 L C 2.596 179.455 176.870 -0.017 0.000 1.077 92 L CA 1.447 56.273 54.840 -0.025 0.000 0.747 92 L CB -0.613 41.438 42.059 -0.013 0.000 0.896 92 L HN 0.191 nan 8.230 nan 0.000 0.432 93 K N 0.131 120.505 120.400 -0.043 0.000 2.057 93 K HA -0.184 4.137 4.320 0.001 0.000 0.207 93 K C 1.988 178.577 176.600 -0.019 0.000 1.049 93 K CA 1.452 57.719 56.287 -0.034 0.000 0.931 93 K CB -0.131 32.340 32.500 -0.048 0.000 0.714 93 K HN 0.400 nan 8.250 nan 0.000 0.440 94 E N 0.766 120.957 120.200 -0.016 0.000 2.058 94 E HA -0.265 4.085 4.350 0.001 0.000 0.194 94 E C 2.202 178.807 176.600 0.009 0.000 0.997 94 E CA 1.206 57.604 56.400 -0.003 0.000 0.801 94 E CB -0.042 29.660 29.700 0.003 0.000 0.746 94 E HN 0.197 nan 8.360 nan 0.000 0.450 95 Q N 1.317 121.127 119.800 0.018 0.000 2.061 95 Q HA -0.235 4.106 4.340 0.001 0.000 0.204 95 Q C 1.910 177.925 176.000 0.024 0.000 0.984 95 Q CA 1.983 57.804 55.803 0.030 0.000 0.846 95 Q CB -0.094 28.667 28.738 0.039 0.000 0.902 95 Q HN 0.296 nan 8.270 nan 0.000 0.421 96 E N -0.561 119.650 120.200 0.019 0.000 2.077 96 E HA -0.210 4.140 4.350 0.001 0.000 0.193 96 E C 1.600 178.207 176.600 0.012 0.000 0.989 96 E CA 1.364 57.776 56.400 0.019 0.000 0.800 96 E CB -0.157 29.552 29.700 0.015 0.000 0.746 96 E HN 0.573 nan 8.360 nan 0.000 0.452 97 N N -0.114 118.588 118.700 0.004 0.000 2.120 97 N HA -0.122 4.619 4.740 0.001 0.000 0.188 97 N C 1.762 177.275 175.510 0.004 0.000 1.024 97 N CA 0.728 53.779 53.050 0.000 0.000 0.852 97 N CB -0.044 38.440 38.487 -0.005 0.000 1.003 97 N HN 0.072 nan 8.380 nan 0.000 0.424 98 R N 0.836 121.341 120.500 0.007 0.000 2.316 98 R HA 0.002 4.342 4.340 0.001 0.000 0.202 98 R C 0.591 176.897 176.300 0.010 0.000 1.029 98 R CA 0.783 56.888 56.100 0.008 0.000 1.018 98 R CB -0.113 30.194 30.300 0.011 0.000 0.888 98 R HN 0.191 nan 8.270 nan 0.000 0.471 99 K N 0.049 120.457 120.400 0.014 0.000 3.161 99 K HA -0.127 4.193 4.320 0.001 0.000 0.270 99 K C -0.025 176.586 176.600 0.019 0.000 1.115 99 K CA 0.923 57.220 56.287 0.017 0.000 0.789 99 K CB -2.676 29.832 32.500 0.013 0.000 1.256 99 K HN 0.576 nan 8.250 nan 0.000 0.492 100 G N -0.419 108.395 108.800 0.024 0.000 2.410 100 G HA2 0.704 4.665 3.960 0.001 0.000 0.330 100 G HA3 0.704 4.665 3.960 0.001 0.000 0.330 100 G C 0.005 174.924 174.900 0.032 0.000 1.142 100 G CA -0.322 44.796 45.100 0.029 0.000 0.902 100 G HN 1.181 nan 8.290 nan 0.000 0.491 101 L N 0.901 122.141 121.223 0.028 0.000 2.453 101 L HA 0.474 4.815 4.340 0.001 0.000 0.272 101 L C -0.207 176.682 176.870 0.031 0.000 1.182 101 L CA 0.185 55.039 54.840 0.024 0.000 0.858 101 L CB 0.344 42.407 42.059 0.007 0.000 1.120 101 L HN 0.337 nan 8.230 nan 0.000 0.474 102 I N 5.162 125.757 120.570 0.041 0.000 2.447 102 I HA 0.571 4.741 4.170 0.001 0.000 0.287 102 I C -0.531 175.630 176.117 0.073 0.000 1.023 102 I CA -0.575 60.758 61.300 0.055 0.000 1.083 102 I CB 1.710 39.750 38.000 0.067 0.000 1.245 102 I HN 0.761 nan 8.210 nan 0.000 0.434 103 A N 5.298 128.174 122.820 0.093 0.000 2.330 103 A HA 0.947 5.268 4.320 0.001 0.000 0.313 103 A C -0.793 176.994 177.584 0.339 0.000 1.124 103 A CA -0.462 51.693 52.037 0.196 0.000 0.774 103 A CB 1.484 20.488 19.000 0.006 0.000 1.198 103 A HN 0.785 nan 8.150 nan 0.000 0.465 104 A N 2.259 125.275 122.820 0.328 0.000 2.449 104 A HA 0.802 5.122 4.320 0.001 0.000 0.302 104 A C -0.943 176.532 177.584 -0.182 0.000 1.048 104 A CA -0.380 51.721 52.037 0.107 0.000 0.708 104 A CB 1.012 20.035 19.000 0.040 0.000 1.274 104 A HN 1.370 nan 8.150 nan 0.000 0.410 105 I N 1.431 121.760 120.570 -0.401 0.000 2.785 105 I HA 0.543 4.714 4.170 0.001 0.000 0.302 105 I C 0.788 176.739 176.117 -0.277 0.000 1.069 105 I CA -0.081 60.864 61.300 -0.592 0.000 1.045 105 I CB 1.652 38.954 38.000 -1.164 0.000 1.236 105 I HN 1.322 nan 8.210 nan 0.000 0.429 106 C N 3.908 123.095 119.300 -0.188 0.000 5.145 106 C HA -0.339 4.121 4.460 0.001 0.000 0.287 106 C C 2.102 177.084 174.990 -0.012 0.000 2.128 106 C CA 1.229 60.222 59.018 -0.042 0.000 1.936 106 C CB -1.700 26.008 27.740 -0.053 0.000 3.230 106 C HN 1.054 nan 8.230 nan 0.000 0.589 107 A N 0.659 123.457 122.820 -0.038 0.000 2.195 107 A HA 0.444 4.764 4.320 0.001 0.000 0.210 107 A C 2.105 179.665 177.584 -0.039 0.000 1.165 107 A CA 1.905 53.923 52.037 -0.031 0.000 0.806 107 A CB -0.914 18.057 19.000 -0.049 0.000 0.847 107 A HN 1.992 nan 8.150 nan 0.000 0.482 108 G N 1.694 110.459 108.800 -0.057 0.000 2.505 108 G HA2 -0.232 3.729 3.960 0.001 0.000 0.220 108 G HA3 -0.232 3.729 3.960 0.001 0.000 0.220 108 G C -0.058 174.824 174.900 -0.030 0.000 1.145 108 G CA 1.391 46.465 45.100 -0.043 0.000 0.761 108 G HN 0.533 nan 8.290 nan 0.000 0.571 109 P HA -0.097 nan 4.420 nan 0.000 0.225 109 P C 1.906 179.168 177.300 -0.063 0.000 1.148 109 P CA 1.852 64.913 63.100 -0.064 0.000 0.779 109 P CB -0.439 31.196 31.700 -0.108 0.000 0.780 110 T N -3.046 111.486 114.554 -0.037 0.000 3.007 110 T HA 0.058 4.408 4.350 0.001 0.000 0.270 110 T C 1.895 176.589 174.700 -0.011 0.000 1.107 110 T CA 0.938 63.028 62.100 -0.016 0.000 1.118 110 T CB -0.762 68.100 68.868 -0.010 0.000 0.889 110 T HN 0.029 nan 8.240 nan 0.000 0.506 111 A N 1.281 124.094 122.820 -0.011 0.000 2.016 111 A HA 0.328 4.648 4.320 0.001 0.000 0.217 111 A C 2.313 179.910 177.584 0.022 0.000 1.162 111 A CA 0.562 52.583 52.037 -0.028 0.000 0.662 111 A CB -0.620 18.409 19.000 0.047 0.000 0.812 111 A HN 0.552 nan 8.150 nan 0.000 0.450 112 L N -0.990 120.284 121.223 0.086 0.000 2.093 112 L HA -0.127 4.213 4.340 0.001 0.000 0.208 112 L C 2.508 179.554 176.870 0.292 0.000 1.085 112 L CA 0.942 55.890 54.840 0.181 0.000 0.755 112 L CB -0.563 41.586 42.059 0.150 0.000 0.904 112 L HN 0.459 nan 8.230 nan 0.000 0.435 113 L N 0.631 122.030 121.223 0.293 0.000 2.017 113 L HA -0.114 4.226 4.340 0.001 0.000 0.208 113 L C 2.666 179.670 176.870 0.225 0.000 1.073 113 L CA 2.032 57.147 54.840 0.458 0.000 0.745 113 L CB -0.788 41.476 42.059 0.342 0.000 0.894 113 L HN 0.126 nan 8.230 nan 0.000 0.432 114 A N -1.448 121.372 122.820 -0.000 0.000 1.978 114 A HA -0.222 4.098 4.320 0.001 0.000 0.220 114 A C 1.745 179.185 177.584 -0.240 0.000 1.170 114 A CA 1.832 53.758 52.037 -0.185 0.000 0.636 114 A CB -0.858 17.905 19.000 -0.394 0.000 0.810 114 A HN 0.727 nan 8.150 nan 0.000 0.448 115 H N -0.629 118.471 119.070 0.050 0.000 2.520 115 H HA 0.221 4.777 4.556 0.001 0.000 0.284 115 H C -0.345 174.920 175.328 -0.105 0.000 1.037 115 H CA 0.326 56.366 56.048 -0.014 0.000 1.168 115 H CB -0.184 29.576 29.762 -0.003 0.000 1.497 115 H HN 0.665 nan 8.280 nan 0.000 0.547 116 E N 0.937 121.084 120.200 -0.089 0.000 2.252 116 E HA -0.163 4.187 4.350 0.001 0.000 0.218 116 E C -0.482 175.781 176.600 -0.562 0.000 1.253 116 E CA 0.154 56.160 56.400 -0.657 0.000 0.705 116 E CB -1.127 28.149 29.700 -0.707 0.000 1.172 116 E HN 0.319 nan 8.360 nan 0.000 0.369 117 I N 0.314 120.826 120.570 -0.098 0.000 2.359 117 I HA 0.250 4.421 4.170 0.001 0.000 0.294 117 I C 1.661 177.923 176.117 0.242 0.000 0.987 117 I CA 0.754 62.080 61.300 0.042 0.000 1.225 117 I CB 0.944 39.022 38.000 0.130 0.000 1.366 117 I HN 0.398 nan 8.210 nan 0.000 0.466 118 G N 5.639 114.540 108.800 0.169 0.000 2.225 118 G HA2 -0.297 3.664 3.960 0.001 0.000 0.267 118 G HA3 -0.297 3.664 3.960 0.001 0.000 0.267 118 G C 0.352 175.483 174.900 0.385 0.000 1.024 118 G CA -0.196 45.069 45.100 0.275 0.000 0.784 118 G HN 0.566 nan 8.290 nan 0.000 0.507 119 F N -0.170 119.748 119.950 -0.054 0.000 2.629 119 F HA 0.271 4.799 4.527 0.001 0.000 0.377 119 F C 1.818 177.547 175.800 -0.119 0.000 1.101 119 F CA 1.157 58.978 58.000 -0.297 0.000 1.301 119 F CB 0.702 39.551 39.000 -0.251 0.000 1.062 119 F HN 0.593 nan 8.300 nan 0.000 0.583 120 G N 1.932 110.730 108.800 -0.004 0.000 2.194 120 G HA2 -0.259 3.701 3.960 0.001 0.000 0.236 120 G HA3 -0.259 3.701 3.960 0.001 0.000 0.236 120 G C -0.004 174.965 174.900 0.115 0.000 0.987 120 G CA -0.047 45.085 45.100 0.055 0.000 0.635 120 G HN 0.611 nan 8.290 nan 0.000 0.520 121 S N 0.226 116.054 115.700 0.212 0.000 2.617 121 S HA 0.515 4.985 4.470 0.001 0.000 0.269 121 S C 0.294 175.026 174.600 0.220 0.000 1.292 121 S CA -0.201 58.132 58.200 0.221 0.000 1.010 121 S CB 1.776 65.135 63.200 0.265 0.000 0.944 121 S HN 0.533 nan 8.310 nan 0.000 0.536 122 K N 1.831 122.307 120.400 0.126 0.000 2.258 122 K HA 0.487 4.807 4.320 0.001 0.000 0.284 122 K C -0.566 176.053 176.600 0.032 0.000 1.051 122 K CA -0.449 55.884 56.287 0.075 0.000 0.923 122 K CB 0.305 32.826 32.500 0.035 0.000 1.046 122 K HN 0.500 nan 8.250 nan 0.000 0.474 123 V N -0.397 119.499 119.914 -0.028 0.000 3.160 123 V HA 0.691 4.812 4.120 0.001 0.000 0.310 123 V C -0.768 175.124 176.094 -0.337 0.000 1.181 123 V CA -0.756 61.467 62.300 -0.129 0.000 1.047 123 V CB 1.723 33.447 31.823 -0.165 0.000 1.068 123 V HN 0.781 nan 8.190 nan 0.000 0.441 124 T N 0.682 115.038 114.554 -0.331 0.000 2.901 124 T HA 0.912 5.262 4.350 0.001 0.000 0.293 124 T C -0.423 174.145 174.700 -0.220 0.000 1.084 124 T CA 0.499 62.291 62.100 -0.512 0.000 1.008 124 T CB 1.822 70.477 68.868 -0.356 0.000 1.170 124 T HN 1.881 nan 8.240 nan 0.000 0.509 125 T N -0.590 113.921 114.554 -0.072 0.000 2.671 125 T HA 0.423 4.773 4.350 0.001 0.000 0.300 125 T C -0.869 173.893 174.700 0.104 0.000 1.238 125 T CA -0.808 61.331 62.100 0.066 0.000 1.020 125 T CB 0.744 69.719 68.868 0.178 0.000 1.503 125 T HN 0.739 nan 8.240 nan 0.000 0.497 126 H N 1.295 120.377 119.070 0.021 0.000 2.815 126 H HA 0.234 4.790 4.556 0.001 0.000 0.350 126 H C -1.917 173.448 175.328 0.062 0.000 1.080 126 H CA -1.149 54.909 56.048 0.017 0.000 1.433 126 H CB 1.386 31.139 29.762 -0.016 0.000 1.432 126 H HN 0.290 nan 8.280 nan 0.000 0.592 127 P HA -0.170 nan 4.420 nan 0.000 0.217 127 P C 1.621 178.996 177.300 0.124 0.000 1.151 127 P CA 1.354 64.459 63.100 0.008 0.000 0.849 127 P CB 0.152 31.792 31.700 -0.100 0.000 0.787 128 L N -2.174 119.268 121.223 0.365 0.000 2.551 128 L HA 0.000 4.341 4.340 0.001 0.000 0.228 128 L C 1.939 178.859 176.870 0.084 0.000 1.153 128 L CA 0.790 55.740 54.840 0.184 0.000 0.851 128 L CB -0.610 41.527 42.059 0.130 0.000 0.959 128 L HN -0.029 nan 8.230 nan 0.000 0.451 129 A N -0.766 122.121 122.820 0.112 0.000 2.390 129 A HA 0.014 4.334 4.320 0.001 0.000 0.232 129 A C 2.161 179.753 177.584 0.014 0.000 1.233 129 A CA -0.108 51.957 52.037 0.047 0.000 0.907 129 A CB 0.002 19.036 19.000 0.058 0.000 0.967 129 A HN 0.207 nan 8.150 nan 0.000 0.512 130 K N 0.724 121.099 120.400 -0.041 0.000 2.009 130 K HA -0.239 4.081 4.320 0.001 0.000 0.210 130 K C 1.054 177.529 176.600 -0.208 0.000 1.049 130 K CA 2.095 58.228 56.287 -0.256 0.000 0.929 130 K CB -0.210 31.937 32.500 -0.589 0.000 0.714 130 K HN 0.304 nan 8.250 nan 0.000 0.440 131 D N 0.561 120.873 120.400 -0.147 0.000 2.133 131 D HA -0.189 4.451 4.640 0.001 0.000 0.195 131 D C 1.811 178.081 176.300 -0.051 0.000 0.997 131 D CA 1.233 55.173 54.000 -0.100 0.000 0.840 131 D CB -0.106 40.652 40.800 -0.071 0.000 0.947 131 D HN 0.313 nan 8.370 nan 0.000 0.452 132 K N -0.245 120.137 120.400 -0.030 0.000 2.026 132 K HA -0.147 4.174 4.320 0.001 0.000 0.208 132 K C 2.042 178.656 176.600 0.023 0.000 1.048 132 K CA 1.006 57.292 56.287 -0.002 0.000 0.929 132 K CB -0.115 32.384 32.500 -0.002 0.000 0.713 132 K HN -0.029 nan 8.250 nan 0.000 0.439 133 M N 0.283 119.895 119.600 0.020 0.000 2.159 133 M HA -0.063 4.418 4.480 0.001 0.000 0.263 133 M C 1.438 177.808 176.300 0.118 0.000 1.063 133 M CA 1.448 56.779 55.300 0.051 0.000 1.110 133 M CB 0.091 32.716 32.600 0.041 0.000 1.374 133 M HN 0.125 nan 8.290 nan 0.000 0.411 134 M N -0.283 119.348 119.600 0.051 0.000 2.561 134 M HA 0.115 4.595 4.480 0.001 0.000 0.238 134 M C 0.215 176.521 176.300 0.010 0.000 1.131 134 M CA 0.069 55.396 55.300 0.046 0.000 1.046 134 M CB -1.945 30.628 32.600 -0.044 0.000 1.532 134 M HN 0.352 nan 8.290 nan 0.000 0.497 135 N N 1.020 119.737 118.700 0.029 0.000 2.417 135 N HA 0.166 4.906 4.740 0.001 0.000 0.272 135 N C 1.113 176.625 175.510 0.002 0.000 1.304 135 N CA 0.858 53.916 53.050 0.014 0.000 0.906 135 N CB 0.268 38.779 38.487 0.039 0.000 1.135 135 N HN 0.493 nan 8.380 nan 0.000 0.483 136 G N 2.336 111.076 108.800 -0.100 0.000 2.213 136 G HA2 -0.237 3.723 3.960 0.001 0.000 0.236 136 G HA3 -0.237 3.723 3.960 0.001 0.000 0.236 136 G C 0.717 175.288 174.900 -0.548 0.000 0.991 136 G CA -0.047 44.881 45.100 -0.287 0.000 0.629 136 G HN 1.350 nan 8.290 nan 0.000 0.517 137 G N -0.324 108.277 108.800 -0.332 0.000 2.249 137 G HA2 -0.313 3.647 3.960 0.001 0.000 0.273 137 G HA3 -0.313 3.647 3.960 0.001 0.000 0.273 137 G C 0.691 175.346 174.900 -0.408 0.000 1.036 137 G CA 1.299 46.230 45.100 -0.282 0.000 0.824 137 G HN 0.978 nan 8.290 nan 0.000 0.504 138 H N -1.758 117.076 119.070 -0.393 0.000 2.547 138 H HA 0.162 4.718 4.556 0.001 0.000 0.272 138 H C 0.667 175.499 175.328 -0.826 0.000 0.989 138 H CA 1.230 56.771 56.048 -0.845 0.000 1.214 138 H CB 0.272 28.947 29.762 -1.810 0.000 1.389 138 H HN 0.638 nan 8.280 nan 0.000 0.577 139 Y N -0.759 119.479 120.300 -0.103 0.000 2.605 139 Y HA 0.321 4.872 4.550 0.001 0.000 0.343 139 Y C 0.330 176.240 175.900 0.018 0.000 1.036 139 Y CA -0.992 57.104 58.100 -0.007 0.000 1.065 139 Y CB 1.418 39.904 38.460 0.042 0.000 1.288 139 Y HN -0.324 nan 8.280 nan 0.000 0.481 140 T N 1.246 115.930 114.554 0.216 0.000 2.771 140 T HA 0.254 4.604 4.350 0.001 0.000 0.281 140 T C -1.228 173.575 174.700 0.171 0.000 0.982 140 T CA -0.500 61.688 62.100 0.148 0.000 0.978 140 T CB 0.065 68.987 68.868 0.090 0.000 0.930 140 T HN 0.422 nan 8.240 nan 0.000 0.447 141 Y N 2.366 122.691 120.300 0.042 0.000 2.304 141 Y HA 0.454 5.005 4.550 0.001 0.000 0.327 141 Y C 0.660 176.568 175.900 0.013 0.000 1.209 141 Y CA 0.378 58.491 58.100 0.022 0.000 1.299 141 Y CB 0.848 39.313 38.460 0.008 0.000 1.249 141 Y HN 0.597 nan 8.280 nan 0.000 0.519 142 S N 2.948 118.310 115.700 -0.564 0.000 2.548 142 S HA 0.347 4.818 4.470 0.001 0.000 0.286 142 S C -0.456 173.886 174.600 -0.430 0.000 1.098 142 S CA -0.702 57.298 58.200 -0.333 0.000 0.930 142 S CB 1.449 64.509 63.200 -0.232 0.000 1.070 142 S HN 0.830 nan 8.310 nan 0.000 0.480 143 E N 1.681 121.793 120.200 -0.147 0.000 2.501 143 E HA 0.161 4.512 4.350 0.001 0.000 0.201 143 E C -0.357 176.198 176.600 -0.075 0.000 1.016 143 E CA -0.173 56.182 56.400 -0.076 0.000 0.920 143 E CB 0.197 29.909 29.700 0.020 0.000 1.023 143 E HN 0.623 nan 8.360 nan 0.000 0.474 144 N N 1.079 119.724 118.700 -0.091 0.000 2.492 144 N HA 0.047 4.787 4.740 0.001 0.000 0.260 144 N C 0.872 176.349 175.510 -0.056 0.000 1.215 144 N CA -0.143 52.873 53.050 -0.056 0.000 0.923 144 N CB 0.787 39.245 38.487 -0.047 0.000 1.092 144 N HN 0.029 nan 8.380 nan 0.000 0.448 145 R N 0.742 121.226 120.500 -0.027 0.000 2.105 145 R HA -0.058 4.283 4.340 0.001 0.000 0.239 145 R C -0.086 176.215 176.300 0.001 0.000 1.135 145 R CA 0.843 56.934 56.100 -0.015 0.000 0.967 145 R CB 0.030 30.335 30.300 0.009 0.000 0.861 145 R HN 0.303 nan 8.270 nan 0.000 0.442 146 V N 0.739 120.663 119.914 0.017 0.000 2.577 146 V HA 0.215 4.336 4.120 0.001 0.000 0.303 146 V C -1.125 174.981 176.094 0.020 0.000 1.042 146 V CA -0.893 61.439 62.300 0.053 0.000 0.872 146 V CB 2.062 33.941 31.823 0.092 0.000 0.998 146 V HN 0.003 nan 8.190 nan 0.000 0.423 147 E N 3.683 123.892 120.200 0.016 0.000 2.199 147 E HA 0.550 4.900 4.350 0.001 0.000 0.265 147 E C -0.966 175.647 176.600 0.022 0.000 0.882 147 E CA -0.588 55.808 56.400 -0.007 0.000 0.759 147 E CB 1.747 31.410 29.700 -0.061 0.000 1.148 147 E HN 0.587 nan 8.360 nan 0.000 0.412 148 K N 3.706 124.118 120.400 0.021 0.000 2.579 148 K HA 0.314 4.635 4.320 0.001 0.000 0.250 148 K C -1.552 175.065 176.600 0.028 0.000 0.952 148 K CA -0.650 55.654 56.287 0.029 0.000 0.857 148 K CB 0.967 33.482 32.500 0.024 0.000 1.123 148 K HN 0.405 nan 8.250 nan 0.000 0.433 149 D N 3.860 124.283 120.400 0.039 0.000 2.446 149 D HA 0.346 4.987 4.640 0.001 0.000 0.251 149 D C 0.639 176.969 176.300 0.050 0.000 1.137 149 D CA 0.842 54.869 54.000 0.045 0.000 0.890 149 D CB 0.975 41.811 40.800 0.060 0.000 1.071 149 D HN 0.849 nan 8.370 nan 0.000 0.528 150 G N 3.139 111.962 108.800 0.039 0.000 2.565 150 G HA2 -0.309 3.652 3.960 0.001 0.000 0.295 150 G HA3 -0.309 3.652 3.960 0.001 0.000 0.295 150 G C 0.785 175.707 174.900 0.036 0.000 1.165 150 G CA 0.334 45.456 45.100 0.037 0.000 0.977 150 G HN 0.523 nan 8.290 nan 0.000 0.546 151 L N 1.038 122.287 121.223 0.043 0.000 2.629 151 L HA 0.366 4.707 4.340 0.001 0.000 0.230 151 L C 0.288 177.190 176.870 0.053 0.000 1.151 151 L CA -0.139 54.725 54.840 0.040 0.000 0.924 151 L CB 0.025 42.106 42.059 0.038 0.000 1.137 151 L HN 0.239 nan 8.230 nan 0.000 0.457 152 I N 1.513 122.123 120.570 0.065 0.000 2.359 152 I HA 0.264 4.435 4.170 0.001 0.000 0.284 152 I C -0.465 175.695 176.117 0.071 0.000 1.018 152 I CA -0.201 61.147 61.300 0.080 0.000 1.173 152 I CB 1.754 39.819 38.000 0.110 0.000 1.326 152 I HN -0.005 nan 8.210 nan 0.000 0.462 153 L N 7.914 129.186 121.223 0.082 0.000 2.313 153 L HA 0.617 4.957 4.340 0.001 0.000 0.283 153 L C -0.047 176.937 176.870 0.189 0.000 1.013 153 L CA -0.057 54.844 54.840 0.102 0.000 0.816 153 L CB 1.573 43.667 42.059 0.058 0.000 1.236 153 L HN 0.745 nan 8.230 nan 0.000 0.419 154 T N 0.426 115.070 114.554 0.149 0.000 2.906 154 T HA 0.707 5.057 4.350 0.001 0.000 0.295 154 T C -0.591 174.150 174.700 0.068 0.000 1.075 154 T CA -0.717 61.445 62.100 0.103 0.000 1.005 154 T CB 1.985 70.839 68.868 -0.024 0.000 1.136 154 T HN 0.490 nan 8.240 nan 0.000 0.498 155 S N -1.325 114.309 115.700 -0.109 0.000 2.638 155 S HA 0.487 4.958 4.470 0.001 0.000 0.274 155 S C 0.625 175.114 174.600 -0.183 0.000 1.157 155 S CA -0.929 57.186 58.200 -0.141 0.000 0.826 155 S CB 1.753 64.831 63.200 -0.203 0.000 1.139 155 S HN 0.778 nan 8.310 nan 0.000 0.474 156 R N 0.627 121.051 120.500 -0.126 0.000 2.090 156 R HA 0.336 4.676 4.340 0.001 0.000 0.219 156 R C 1.076 177.343 176.300 -0.055 0.000 1.100 156 R CA 0.650 56.693 56.100 -0.096 0.000 0.991 156 R CB -0.136 30.103 30.300 -0.102 0.000 0.893 156 R HN 0.631 nan 8.270 nan 0.000 0.443 157 G N -0.616 108.150 108.800 -0.056 0.000 2.490 157 G HA2 0.179 4.139 3.960 0.001 0.000 0.308 157 G HA3 0.179 4.139 3.960 0.001 0.000 0.308 157 G C -2.530 172.363 174.900 -0.013 0.000 1.286 157 G CA -0.856 44.256 45.100 0.021 0.000 0.825 157 G HN -0.302 nan 8.290 nan 0.000 0.479 158 P HA -0.048 nan 4.420 nan 0.000 0.215 158 P C 1.948 179.266 177.300 0.031 0.000 1.157 158 P CA 2.181 65.283 63.100 0.004 0.000 0.874 158 P CB 0.065 31.778 31.700 0.021 0.000 0.790 159 G N -1.537 107.294 108.800 0.052 0.000 2.625 159 G HA2 -0.143 3.817 3.960 0.001 0.000 0.214 159 G HA3 -0.143 3.817 3.960 0.001 0.000 0.214 159 G C 1.065 176.023 174.900 0.097 0.000 1.132 159 G CA 1.308 46.458 45.100 0.083 0.000 0.782 159 G HN 0.398 nan 8.290 nan 0.000 0.538 160 T N -3.658 110.933 114.554 0.062 0.000 3.044 160 T HA 0.228 4.578 4.350 0.001 0.000 0.260 160 T C 2.137 176.903 174.700 0.111 0.000 1.019 160 T CA 0.702 62.848 62.100 0.078 0.000 0.921 160 T CB 0.386 69.269 68.868 0.025 0.000 1.053 160 T HN 0.006 nan 8.240 nan 0.000 0.533 161 S N 1.448 117.184 115.700 0.060 0.000 2.370 161 S HA -0.015 4.455 4.470 0.001 0.000 0.226 161 S C 1.282 175.917 174.600 0.059 0.000 1.033 161 S CA 1.305 59.525 58.200 0.033 0.000 1.011 161 S CB -0.574 62.548 63.200 -0.129 0.000 0.852 161 S HN 0.564 nan 8.310 nan 0.000 0.457 162 F N 1.612 121.624 119.950 0.103 0.000 2.134 162 F HA -0.088 4.439 4.527 0.001 0.000 0.299 162 F C 2.510 178.357 175.800 0.079 0.000 1.097 162 F CA 1.191 59.237 58.000 0.077 0.000 1.264 162 F CB -0.398 38.630 39.000 0.047 0.000 1.001 162 F HN 0.202 nan 8.300 nan 0.000 0.479 163 E N -0.387 119.977 120.200 0.273 0.000 2.077 163 E HA -0.239 4.112 4.350 0.001 0.000 0.193 163 E C 1.956 178.661 176.600 0.176 0.000 0.989 163 E CA 1.414 57.922 56.400 0.180 0.000 0.800 163 E CB -0.404 29.382 29.700 0.143 0.000 0.746 163 E HN 0.379 nan 8.360 nan 0.000 0.452 164 F N 1.513 121.482 119.950 0.032 0.000 2.069 164 F HA -0.209 4.318 4.527 0.001 0.000 0.298 164 F C 2.156 177.957 175.800 0.002 0.000 1.113 164 F CA 1.601 59.604 58.000 0.004 0.000 1.214 164 F CB -0.542 38.449 39.000 -0.015 0.000 0.978 164 F HN -0.031 nan 8.300 nan 0.000 0.474 165 A N 0.613 123.412 122.820 -0.035 0.000 1.902 165 A HA -0.119 4.201 4.320 0.001 0.000 0.217 165 A C 2.317 179.838 177.584 -0.104 0.000 1.181 165 A CA 1.764 53.707 52.037 -0.158 0.000 0.623 165 A CB -1.242 17.731 19.000 -0.045 0.000 0.818 165 A HN 0.503 nan 8.150 nan 0.000 0.443 166 L N -0.871 120.352 121.223 -0.001 0.000 2.201 166 L HA -0.153 4.187 4.340 0.001 0.000 0.212 166 L C 2.980 179.833 176.870 -0.028 0.000 1.105 166 L CA 0.788 55.633 54.840 0.009 0.000 0.775 166 L CB -0.417 41.677 42.059 0.059 0.000 0.913 166 L HN 0.455 nan 8.230 nan 0.000 0.440 167 A N 0.248 123.037 122.820 -0.052 0.000 1.929 167 A HA -0.116 4.205 4.320 0.001 0.000 0.216 167 A C 2.193 179.712 177.584 -0.109 0.000 1.176 167 A CA 1.122 53.123 52.037 -0.060 0.000 0.628 167 A CB -0.450 18.527 19.000 -0.039 0.000 0.816 167 A HN 0.319 nan 8.150 nan 0.000 0.444 168 I N -0.443 120.006 120.570 -0.202 0.000 2.179 168 I HA -0.208 3.962 4.170 0.001 0.000 0.242 168 I C 2.342 178.393 176.117 -0.111 0.000 1.088 168 I CA 1.077 62.255 61.300 -0.202 0.000 1.357 168 I CB -0.350 37.462 38.000 -0.313 0.000 1.051 168 I HN 0.141 nan 8.210 nan 0.000 0.409 169 V N 0.923 120.783 119.914 -0.090 0.000 2.287 169 V HA -0.330 3.791 4.120 0.001 0.000 0.248 169 V C 2.514 178.589 176.094 -0.033 0.000 1.053 169 V CA 2.336 64.607 62.300 -0.048 0.000 1.027 169 V CB -0.696 31.110 31.823 -0.028 0.000 0.646 169 V HN 0.525 nan 8.190 nan 0.000 0.447 170 E N 0.330 120.511 120.200 -0.031 0.000 2.077 170 E HA -0.224 4.127 4.350 0.001 0.000 0.193 170 E C 2.171 178.759 176.600 -0.020 0.000 0.989 170 E CA 1.408 57.796 56.400 -0.020 0.000 0.800 170 E CB -0.263 29.429 29.700 -0.014 0.000 0.746 170 E HN 0.564 nan 8.360 nan 0.000 0.452 171 A N 0.702 123.504 122.820 -0.030 0.000 1.969 171 A HA -0.088 4.233 4.320 0.001 0.000 0.218 171 A C 2.117 179.690 177.584 -0.020 0.000 1.169 171 A CA 1.063 53.085 52.037 -0.024 0.000 0.635 171 A CB -0.335 18.645 19.000 -0.033 0.000 0.810 171 A HN 0.320 nan 8.150 nan 0.000 0.445 172 L N -1.858 119.350 121.223 -0.024 0.000 2.221 172 L HA 0.051 4.392 4.340 0.001 0.000 0.202 172 L C 1.588 178.451 176.870 -0.011 0.000 1.074 172 L CA 1.128 55.958 54.840 -0.016 0.000 0.795 172 L CB -0.304 41.744 42.059 -0.018 0.000 0.960 172 L HN 0.410 nan 8.230 nan 0.000 0.458 173 N N -0.751 117.942 118.700 -0.012 0.000 2.184 173 N HA 0.251 4.992 4.740 0.001 0.000 0.206 173 N C 0.285 175.791 175.510 -0.006 0.000 1.151 173 N CA 0.328 53.374 53.050 -0.008 0.000 0.878 173 N CB 1.240 39.723 38.487 -0.006 0.000 1.014 173 N HN 0.300 nan 8.380 nan 0.000 0.512 174 G N 1.447 110.243 108.800 -0.007 0.000 2.662 174 G HA2 -0.217 3.744 3.960 0.001 0.000 0.686 174 G HA3 -0.217 3.744 3.960 0.001 0.000 0.686 174 G C 0.045 174.943 174.900 -0.004 0.000 1.271 174 G CA -0.679 44.418 45.100 -0.005 0.000 0.816 174 G HN 0.067 nan 8.290 nan 0.000 0.608 175 K N 0.532 120.931 120.400 -0.002 0.000 2.097 175 K HA 0.068 4.388 4.320 0.001 0.000 0.205 175 K C 2.904 179.505 176.600 0.000 0.000 1.050 175 K CA 2.245 58.532 56.287 -0.001 0.000 0.938 175 K CB -0.221 32.279 32.500 0.000 0.000 0.718 175 K HN 0.829 nan 8.250 nan 0.000 0.442 176 E N 1.243 121.443 120.200 0.000 0.000 2.051 176 E HA -0.136 4.215 4.350 0.001 0.000 0.192 176 E C 2.126 178.726 176.600 0.001 0.000 0.991 176 E CA 1.762 58.162 56.400 0.001 0.000 0.799 176 E CB -1.071 28.629 29.700 0.000 0.000 0.748 176 E HN 0.105 nan 8.360 nan 0.000 0.449 177 V N 0.969 120.884 119.914 0.001 0.000 2.343 177 V HA -0.122 3.998 4.120 0.001 0.000 0.247 177 V C 2.961 179.057 176.094 0.004 0.000 1.051 177 V CA 1.814 64.115 62.300 0.002 0.000 1.036 177 V CB -0.804 31.020 31.823 0.000 0.000 0.654 177 V HN 0.686 nan 8.190 nan 0.000 0.451 178 A N 0.062 122.884 122.820 0.003 0.000 1.908 178 A HA -0.170 4.150 4.320 0.001 0.000 0.218 178 A C 2.413 180.003 177.584 0.010 0.000 1.181 178 A CA 2.262 54.303 52.037 0.006 0.000 0.627 178 A CB -0.773 18.229 19.000 0.003 0.000 0.818 178 A HN 0.582 nan 8.150 nan 0.000 0.445 179 A N -0.808 122.016 122.820 0.006 0.000 1.930 179 A HA -0.174 4.146 4.320 0.001 0.000 0.217 179 A C 2.114 179.701 177.584 0.005 0.000 1.175 179 A CA 1.564 53.604 52.037 0.005 0.000 0.627 179 A CB -0.528 18.474 19.000 0.002 0.000 0.815 179 A HN 0.664 nan 8.150 nan 0.000 0.443 180 Q N -0.518 119.285 119.800 0.005 0.000 2.084 180 Q HA -0.102 4.238 4.340 0.001 0.000 0.202 180 Q C 2.090 178.095 176.000 0.008 0.000 0.978 180 Q CA 1.616 57.422 55.803 0.005 0.000 0.844 180 Q CB -0.337 28.404 28.738 0.005 0.000 0.898 180 Q HN 0.476 nan 8.270 nan 0.000 0.426 181 V N 1.321 121.242 119.914 0.013 0.000 2.427 181 V HA -0.245 3.876 4.120 0.001 0.000 0.248 181 V C 2.264 178.373 176.094 0.026 0.000 1.051 181 V CA 1.741 64.054 62.300 0.022 0.000 1.048 181 V CB -0.465 31.374 31.823 0.027 0.000 0.666 181 V HN 0.314 nan 8.190 nan 0.000 0.456 182 K N 0.456 120.868 120.400 0.021 0.000 2.026 182 K HA -0.182 4.138 4.320 0.001 0.000 0.208 182 K C 2.247 178.842 176.600 -0.009 0.000 1.048 182 K CA 1.519 57.814 56.287 0.013 0.000 0.929 182 K CB -0.381 32.125 32.500 0.010 0.000 0.713 182 K HN 0.390 nan 8.250 nan 0.000 0.439 183 A N 1.736 124.551 122.820 -0.008 0.000 1.884 183 A HA -0.153 4.167 4.320 0.001 0.000 0.219 183 A C -0.461 177.111 177.584 -0.020 0.000 1.197 183 A CA 1.800 53.828 52.037 -0.015 0.000 0.637 183 A CB -1.752 17.243 19.000 -0.009 0.000 0.827 183 A HN 0.415 nan 8.150 nan 0.000 0.450 184 P HA 0.017 nan 4.420 nan 0.000 0.234 184 P C 0.986 178.274 177.300 -0.019 0.000 1.167 184 P CA 0.485 63.580 63.100 -0.010 0.000 0.763 184 P CB -0.059 31.642 31.700 0.003 0.000 0.835 185 L N -1.597 119.606 121.223 -0.034 0.000 2.395 185 L HA -0.018 4.323 4.340 0.001 0.000 0.218 185 L C 0.431 177.221 176.870 -0.134 0.000 1.130 185 L CA 0.124 54.919 54.840 -0.075 0.000 0.826 185 L CB -0.525 41.473 42.059 -0.103 0.000 0.941 185 L HN -0.258 nan 8.230 nan 0.000 0.451 186 V N 0.354 120.206 119.914 -0.103 0.000 6.110 186 V HA -0.264 3.856 4.120 0.001 0.000 0.322 186 V C 0.245 176.248 176.094 -0.151 0.000 0.518 186 V CA 0.399 62.639 62.300 -0.100 0.000 0.655 186 V CB -2.328 29.449 31.823 -0.077 0.000 0.283 186 V HN 0.236 nan 8.190 nan 0.000 0.990 187 L N 0.355 121.475 121.223 -0.172 0.000 2.399 187 L HA 0.641 4.982 4.340 0.001 0.000 0.266 187 L C 1.075 177.877 176.870 -0.114 0.000 1.114 187 L CA 0.619 55.338 54.840 -0.202 0.000 0.804 187 L CB 0.745 42.677 42.059 -0.213 0.000 1.146 187 L HN 0.537 nan 8.230 nan 0.000 0.451 188 K N 0.000 120.343 120.400 -0.096 0.000 2.780 188 K HA 0.000 4.320 4.320 0.001 0.000 0.191 188 K CA 0.000 56.253 56.287 -0.056 0.000 0.838 188 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543