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 1g7y_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADIQSFSFKN FNSSSFILQG DATVSSSKLR LTKVKGNGLP TLSSLGRAFY DATA SEQUENCE SSPIQIYDKS TGAVASWATS FTANIFAPNK SSSADGIAFA LVPVGSEPKS DATA SEQUENCE NSGFLGVFDS DVYDNSAQTV AVEFDTFSNT DWDPTSRHIG IDVNSIKSIR DATA SEQUENCE TASWGLANGQ NAEILITYNA ATSLLVASLV HPSRRTSYIV SERVDITNEL DATA SEQUENCE PEYVSIGFSA TTGLSEGYTE THDVLSWSFA SKLPXXXXXX XLDIASYLVR DATA SEQUENCE NVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 D N 1.875 122.297 120.400 0.036 0.000 2.277 2 D HA 0.607 5.247 4.640 0.001 0.000 0.249 2 D C -0.025 176.302 176.300 0.045 0.000 1.134 2 D CA 0.562 54.587 54.000 0.042 0.000 0.863 2 D CB 1.102 41.932 40.800 0.049 0.000 1.143 2 D HN 0.486 nan 8.370 nan 0.000 0.458 3 I N 1.682 122.277 120.570 0.041 0.000 2.646 3 I HA 0.346 4.516 4.170 0.001 0.000 0.299 3 I C -0.130 176.016 176.117 0.048 0.000 1.036 3 I CA -0.761 60.561 61.300 0.036 0.000 1.074 3 I CB 1.736 39.748 38.000 0.019 0.000 1.258 3 I HN 0.050 nan 8.210 nan 0.000 0.430 4 Q N 3.629 123.460 119.800 0.051 0.000 2.391 4 Q HA 0.648 4.988 4.340 0.001 0.000 0.279 4 Q C -1.502 174.518 176.000 0.033 0.000 1.028 4 Q CA -0.952 54.895 55.803 0.074 0.000 0.836 4 Q CB 2.865 31.688 28.738 0.141 0.000 1.414 4 Q HN 0.779 nan 8.270 nan 0.000 0.397 5 S N 0.511 116.221 115.700 0.017 0.000 2.542 5 S HA 0.806 5.276 4.470 0.001 0.000 0.276 5 S C -1.293 173.256 174.600 -0.085 0.000 1.148 5 S CA -0.889 57.257 58.200 -0.091 0.000 0.886 5 S CB 0.897 64.041 63.200 -0.092 0.000 1.109 5 S HN 0.591 nan 8.310 nan 0.000 0.458 6 F N -0.772 119.046 119.950 -0.221 0.000 2.603 6 F HA 0.935 5.463 4.527 0.001 0.000 0.317 6 F C -0.396 175.098 175.800 -0.509 0.000 1.066 6 F CA -1.066 56.665 58.000 -0.449 0.000 0.941 6 F CB 1.664 40.262 39.000 -0.671 0.000 1.291 6 F HN 0.752 nan 8.300 nan 0.000 0.472 7 S N 1.623 117.108 115.700 -0.359 0.000 2.668 7 S HA 0.694 5.165 4.470 0.001 0.000 0.277 7 S C -2.086 172.259 174.600 -0.425 0.000 1.170 7 S CA -0.385 57.642 58.200 -0.288 0.000 0.994 7 S CB 0.222 63.308 63.200 -0.191 0.000 1.051 7 S HN 0.512 nan 8.310 nan 0.000 0.484 8 F N 3.452 123.470 119.950 0.114 0.000 2.403 8 F HA 0.501 5.029 4.527 0.002 0.000 0.355 8 F C 1.233 177.019 175.800 -0.023 0.000 1.119 8 F CA -0.742 57.248 58.000 -0.017 0.000 1.007 8 F CB 1.411 40.302 39.000 -0.181 0.000 1.194 8 F HN 0.701 nan 8.300 nan 0.000 0.443 9 K N 2.183 122.678 120.400 0.160 0.000 2.288 9 K HA 0.052 4.373 4.320 0.001 0.000 0.201 9 K C 0.335 177.024 176.600 0.149 0.000 1.048 9 K CA 1.785 58.152 56.287 0.133 0.000 0.956 9 K CB -0.926 31.631 32.500 0.095 0.000 0.746 9 K HN 0.857 nan 8.250 nan 0.000 0.461 10 N N -3.091 115.681 118.700 0.119 0.000 2.927 10 N HA 0.568 5.308 4.740 0.001 0.000 0.248 10 N C -0.689 174.823 175.510 0.003 0.000 1.443 10 N CA -0.929 52.217 53.050 0.159 0.000 0.870 10 N CB 0.570 39.156 38.487 0.164 0.000 1.444 10 N HN -0.072 nan 8.380 nan 0.000 0.519 11 F N -1.093 118.916 119.950 0.099 0.000 2.616 11 F HA 0.662 5.190 4.527 0.002 0.000 0.278 11 F C 1.519 177.362 175.800 0.072 0.000 1.125 11 F CA 0.402 58.431 58.000 0.048 0.000 1.056 11 F CB -0.648 38.271 39.000 -0.135 0.000 1.992 11 F HN 0.907 nan 8.300 nan 0.000 0.571 12 N N -0.762 118.123 118.700 0.309 0.000 2.858 12 N HA 0.265 5.005 4.740 0.001 0.000 0.247 12 N C -0.617 174.991 175.510 0.164 0.000 1.092 12 N CA 0.519 53.683 53.050 0.190 0.000 0.675 12 N CB -2.330 36.236 38.487 0.131 0.000 0.959 12 N HN 1.238 nan 8.380 nan 0.000 0.558 13 S N -0.988 114.846 115.700 0.223 0.000 2.548 13 S HA 0.832 5.302 4.470 0.001 0.000 0.286 13 S C 1.091 175.695 174.600 0.006 0.000 1.098 13 S CA 0.355 58.586 58.200 0.051 0.000 0.930 13 S CB 1.091 64.211 63.200 -0.134 0.000 1.070 13 S HN 1.156 nan 8.310 nan 0.000 0.480 14 S N 1.510 117.175 115.700 -0.058 0.000 2.723 14 S HA 0.030 4.501 4.470 0.001 0.000 0.231 14 S C 0.991 175.465 174.600 -0.209 0.000 0.967 14 S CA 0.472 58.627 58.200 -0.074 0.000 0.958 14 S CB -0.257 62.908 63.200 -0.058 0.000 0.778 14 S HN 0.636 nan 8.310 nan 0.000 0.537 15 S N 1.244 116.670 115.700 -0.456 0.000 2.671 15 S HA 0.301 4.772 4.470 0.001 0.000 0.220 15 S C -0.200 173.791 174.600 -1.016 0.000 0.951 15 S CA -0.035 57.697 58.200 -0.779 0.000 0.932 15 S CB -0.144 62.516 63.200 -0.900 0.000 0.777 15 S HN 0.395 nan 8.310 nan 0.000 0.508 16 F N 0.343 120.265 119.950 -0.047 0.000 2.565 16 F HA 0.534 5.061 4.527 0.001 0.000 0.313 16 F C -0.191 175.630 175.800 0.034 0.000 1.091 16 F CA -1.338 56.686 58.000 0.040 0.000 0.915 16 F CB 0.996 40.051 39.000 0.092 0.000 1.208 16 F HN -0.143 nan 8.300 nan 0.000 0.453 17 I N 4.345 125.080 120.570 0.274 0.000 2.297 17 I HA 0.276 4.447 4.170 0.001 0.000 0.291 17 I C -0.811 175.419 176.117 0.189 0.000 1.033 17 I CA -0.272 61.145 61.300 0.195 0.000 1.253 17 I CB 0.613 38.740 38.000 0.212 0.000 1.396 17 I HN 0.343 nan 8.210 nan 0.000 0.476 18 L N 7.410 128.703 121.223 0.115 0.000 2.275 18 L HA 0.467 4.807 4.340 0.001 0.000 0.288 18 L C -0.228 176.666 176.870 0.041 0.000 1.046 18 L CA -0.472 54.398 54.840 0.050 0.000 0.805 18 L CB 1.001 43.076 42.059 0.026 0.000 1.193 18 L HN 0.580 nan 8.230 nan 0.000 0.426 19 Q N 1.488 121.300 119.800 0.020 0.000 2.433 19 Q HA 0.641 4.982 4.340 0.001 0.000 0.279 19 Q C 0.465 176.462 176.000 -0.006 0.000 1.105 19 Q CA -0.331 55.487 55.803 0.026 0.000 0.815 19 Q CB 2.554 31.335 28.738 0.071 0.000 1.403 19 Q HN 0.790 nan 8.270 nan 0.000 0.435 20 G N 1.721 110.521 108.800 -0.002 0.000 2.583 20 G HA2 -0.322 3.639 3.960 0.001 0.000 0.292 20 G HA3 -0.322 3.639 3.960 0.001 0.000 0.292 20 G C -0.041 174.848 174.900 -0.017 0.000 1.203 20 G CA 0.429 45.523 45.100 -0.010 0.000 0.987 20 G HN 0.776 nan 8.290 nan 0.000 0.554 21 D N 1.967 122.353 120.400 -0.023 0.000 2.340 21 D HA 0.385 5.025 4.640 0.001 0.000 0.220 21 D C 1.516 177.790 176.300 -0.044 0.000 1.039 21 D CA 0.868 54.853 54.000 -0.025 0.000 0.866 21 D CB -0.295 40.495 40.800 -0.016 0.000 0.913 21 D HN 0.887 nan 8.370 nan 0.000 0.523 22 A N 0.720 123.503 122.820 -0.061 0.000 2.567 22 A HA 0.272 4.592 4.320 0.001 0.000 0.240 22 A C 0.624 178.157 177.584 -0.085 0.000 1.053 22 A CA 0.626 52.605 52.037 -0.097 0.000 0.755 22 A CB 0.285 19.212 19.000 -0.121 0.000 0.978 22 A HN 0.075 nan 8.150 nan 0.000 0.507 23 T N 1.130 115.618 114.554 -0.110 0.000 2.868 23 T HA 0.522 4.873 4.350 0.001 0.000 0.306 23 T C -1.312 173.313 174.700 -0.126 0.000 1.224 23 T CA -0.370 61.677 62.100 -0.089 0.000 1.012 23 T CB 1.236 70.069 68.868 -0.059 0.000 1.221 23 T HN 0.735 nan 8.240 nan 0.000 0.499 24 V N 3.617 123.480 119.914 -0.085 0.000 2.448 24 V HA 0.841 4.961 4.120 0.001 0.000 0.295 24 V C -0.315 175.755 176.094 -0.040 0.000 1.025 24 V CA -0.511 61.738 62.300 -0.085 0.000 0.859 24 V CB 1.257 33.064 31.823 -0.026 0.000 0.988 24 V HN 1.054 nan 8.190 nan 0.000 0.431 25 S N 2.115 117.789 115.700 -0.043 0.000 2.537 25 S HA 0.562 5.032 4.470 0.001 0.000 0.271 25 S C -0.136 174.458 174.600 -0.009 0.000 1.148 25 S CA 0.004 58.193 58.200 -0.018 0.000 0.868 25 S CB 1.896 65.081 63.200 -0.025 0.000 1.115 25 S HN 1.124 nan 8.310 nan 0.000 0.461 26 S N 1.423 117.128 115.700 0.008 0.000 3.587 26 S HA -0.204 4.266 4.470 0.001 0.000 0.337 26 S C 0.738 175.362 174.600 0.039 0.000 1.119 26 S CA 1.693 59.904 58.200 0.017 0.000 0.976 26 S CB -2.513 60.689 63.200 0.002 0.000 0.922 26 S HN 2.543 nan 8.310 nan 0.000 0.503 27 S N -1.966 113.769 115.700 0.058 0.000 3.587 27 S HA -0.311 4.159 4.470 0.001 0.000 0.337 27 S C -0.192 174.503 174.600 0.159 0.000 1.119 27 S CA 1.807 60.076 58.200 0.115 0.000 0.976 27 S CB -1.877 61.395 63.200 0.119 0.000 0.922 27 S HN 1.337 nan 8.310 nan 0.000 0.503 28 K N -0.614 119.812 120.400 0.043 0.000 2.395 28 K HA 0.797 5.117 4.320 0.001 0.000 0.247 28 K C -0.719 175.687 176.600 -0.324 0.000 0.973 28 K CA -1.514 54.732 56.287 -0.068 0.000 0.828 28 K CB 1.344 33.808 32.500 -0.060 0.000 1.272 28 K HN 0.210 nan 8.250 nan 0.000 0.439 29 L N 2.484 123.263 121.223 -0.739 0.000 2.261 29 L HA 0.313 4.654 4.340 0.001 0.000 0.289 29 L C -0.735 175.842 176.870 -0.489 0.000 1.059 29 L CA -0.106 54.254 54.840 -0.800 0.000 0.816 29 L CB 0.336 41.552 42.059 -1.405 0.000 1.191 29 L HN 0.574 nan 8.230 nan 0.000 0.431 30 R N 6.260 126.572 120.500 -0.312 0.000 2.239 30 R HA 0.271 4.611 4.340 0.001 0.000 0.332 30 R C 0.637 176.834 176.300 -0.172 0.000 0.988 30 R CA -0.479 55.503 56.100 -0.197 0.000 0.859 30 R CB 0.901 31.128 30.300 -0.121 0.000 1.148 30 R HN 0.771 nan 8.270 nan 0.000 0.482 31 L N 1.016 122.143 121.223 -0.161 0.000 2.093 31 L HA -0.073 4.268 4.340 0.001 0.000 0.208 31 L C 1.256 178.092 176.870 -0.058 0.000 1.085 31 L CA 1.233 55.992 54.840 -0.135 0.000 0.755 31 L CB -0.276 41.691 42.059 -0.154 0.000 0.904 31 L HN 0.616 nan 8.230 nan 0.000 0.435 32 T N -3.167 111.399 114.554 0.019 0.000 2.940 32 T HA 0.614 4.964 4.350 0.001 0.000 0.288 32 T C -0.126 174.588 174.700 0.024 0.000 1.033 32 T CA -0.838 61.292 62.100 0.050 0.000 1.033 32 T CB 1.655 70.626 68.868 0.172 0.000 1.079 32 T HN 0.052 nan 8.240 nan 0.000 0.496 33 K N 0.590 121.000 120.400 0.017 0.000 2.355 33 K HA 0.601 4.922 4.320 0.001 0.000 0.270 33 K C -0.268 176.338 176.600 0.009 0.000 1.003 33 K CA -0.565 55.726 56.287 0.006 0.000 0.957 33 K CB 0.134 32.636 32.500 0.004 0.000 0.939 33 K HN 0.759 nan 8.250 nan 0.000 0.482 34 V N 1.746 121.662 119.914 0.003 0.000 2.482 34 V HA 0.613 4.733 4.120 0.001 0.000 0.295 34 V C 0.652 176.749 176.094 0.005 0.000 1.026 34 V CA -1.005 61.300 62.300 0.008 0.000 0.856 34 V CB 0.734 32.561 31.823 0.006 0.000 1.001 34 V HN 1.236 nan 8.190 nan 0.000 0.424 35 K N 2.248 122.653 120.400 0.008 0.000 2.185 35 K HA 0.444 4.764 4.320 0.001 0.000 0.245 35 K C 1.655 178.258 176.600 0.004 0.000 1.035 35 K CA 0.477 56.767 56.287 0.005 0.000 0.847 35 K CB -0.407 32.097 32.500 0.007 0.000 1.056 35 K HN 1.117 nan 8.250 nan 0.000 0.518 36 G N 0.753 109.554 108.800 0.002 0.000 2.469 36 G HA2 -0.308 3.652 3.960 0.001 0.000 0.219 36 G HA3 -0.308 3.652 3.960 0.001 0.000 0.219 36 G C 1.218 176.119 174.900 0.001 0.000 1.150 36 G CA 1.290 46.390 45.100 0.001 0.000 0.763 36 G HN 0.922 nan 8.290 nan 0.000 0.561 37 N N 0.934 119.637 118.700 0.005 0.000 2.571 37 N HA 0.095 4.835 4.740 0.001 0.000 0.189 37 N C 1.515 177.031 175.510 0.011 0.000 1.154 37 N CA 1.262 54.316 53.050 0.006 0.000 0.907 37 N CB -0.449 38.043 38.487 0.009 0.000 0.977 37 N HN 0.677 nan 8.380 nan 0.000 0.449 38 G N -0.118 108.690 108.800 0.012 0.000 2.132 38 G HA2 -0.231 3.730 3.960 0.001 0.000 0.234 38 G HA3 -0.231 3.730 3.960 0.001 0.000 0.234 38 G C -0.390 174.542 174.900 0.052 0.000 0.989 38 G CA 0.114 45.226 45.100 0.020 0.000 0.676 38 G HN 0.344 nan 8.290 nan 0.000 0.522 39 L N 0.439 121.689 121.223 0.046 0.000 2.334 39 L HA 0.478 4.819 4.340 0.001 0.000 0.275 39 L C -1.857 175.030 176.870 0.028 0.000 1.036 39 L CA -2.400 52.473 54.840 0.055 0.000 0.807 39 L CB 1.613 43.694 42.059 0.037 0.000 1.231 39 L HN -0.134 nan 8.230 nan 0.000 0.438 40 P HA 0.084 nan 4.420 nan 0.000 0.269 40 P C -0.557 176.742 177.300 -0.002 0.000 1.215 40 P CA -0.017 63.081 63.100 -0.003 0.000 0.780 40 P CB 0.632 32.307 31.700 -0.042 0.000 0.898 41 T N 1.466 116.025 114.554 0.009 0.000 2.952 41 T HA 0.524 4.875 4.350 0.001 0.000 0.286 41 T C -0.010 174.700 174.700 0.017 0.000 1.024 41 T CA -0.560 61.547 62.100 0.011 0.000 1.029 41 T CB 0.327 69.202 68.868 0.013 0.000 1.094 41 T HN 0.132 nan 8.240 nan 0.000 0.515 42 L N 0.991 122.224 121.223 0.015 0.000 2.375 42 L HA 0.391 4.732 4.340 0.001 0.000 0.268 42 L C 0.864 177.746 176.870 0.019 0.000 1.058 42 L CA -0.687 54.165 54.840 0.019 0.000 0.803 42 L CB 1.244 43.313 42.059 0.017 0.000 1.212 42 L HN 0.787 nan 8.230 nan 0.000 0.451 43 S N 0.140 115.852 115.700 0.020 0.000 3.641 43 S HA -0.178 4.293 4.470 0.001 0.000 0.346 43 S C 0.171 174.784 174.600 0.021 0.000 1.074 43 S CA 0.924 59.135 58.200 0.020 0.000 1.026 43 S CB -1.053 62.157 63.200 0.015 0.000 0.908 43 S HN 0.718 nan 8.310 nan 0.000 0.479 44 S N 0.169 115.885 115.700 0.028 0.000 2.585 44 S HA 0.812 5.282 4.470 0.001 0.000 0.277 44 S C -0.434 174.176 174.600 0.016 0.000 1.241 44 S CA -0.606 57.609 58.200 0.024 0.000 1.041 44 S CB 1.132 64.353 63.200 0.036 0.000 0.987 44 S HN 0.542 nan 8.310 nan 0.000 0.512 45 L N 3.484 124.708 121.223 0.002 0.000 2.505 45 L HA 0.778 5.119 4.340 0.001 0.000 0.266 45 L C -0.526 176.326 176.870 -0.029 0.000 0.954 45 L CA -0.148 54.685 54.840 -0.013 0.000 0.852 45 L CB 1.513 43.573 42.059 0.001 0.000 1.282 45 L HN 0.827 nan 8.230 nan 0.000 0.403 46 G N 4.243 113.009 108.800 -0.057 0.000 2.667 46 G HA2 0.730 4.691 3.960 0.001 0.000 0.298 46 G HA3 0.730 4.691 3.960 0.001 0.000 0.298 46 G C -1.790 173.036 174.900 -0.123 0.000 1.377 46 G CA -0.687 44.367 45.100 -0.078 0.000 0.964 46 G HN 0.556 nan 8.290 nan 0.000 0.493 47 R N -0.246 120.168 120.500 -0.145 0.000 2.771 47 R HA 0.810 5.150 4.340 0.001 0.000 0.274 47 R C -1.205 174.885 176.300 -0.351 0.000 0.987 47 R CA -0.980 54.951 56.100 -0.282 0.000 0.908 47 R CB 2.697 32.883 30.300 -0.190 0.000 1.213 47 R HN 0.842 nan 8.270 nan 0.000 0.468 48 A N 2.249 124.699 122.820 -0.617 0.000 2.437 48 A HA 0.751 5.071 4.320 0.001 0.000 0.293 48 A C -1.588 175.651 177.584 -0.575 0.000 1.038 48 A CA -0.569 51.234 52.037 -0.390 0.000 0.708 48 A CB 0.932 19.784 19.000 -0.247 0.000 1.251 48 A HN 0.502 nan 8.150 nan 0.000 0.409 49 F N 0.418 120.492 119.950 0.207 0.000 2.577 49 F HA 0.517 5.044 4.527 0.000 0.000 0.318 49 F C -0.194 175.881 175.800 0.458 0.000 1.065 49 F CA -0.786 57.373 58.000 0.265 0.000 0.929 49 F CB 1.406 40.463 39.000 0.095 0.000 1.237 49 F HN 0.624 nan 8.300 nan 0.000 0.468 50 Y N 1.507 122.148 120.300 0.568 0.000 2.511 50 Y HA 0.114 4.665 4.550 0.000 0.000 0.332 50 Y C 1.619 177.581 175.900 0.104 0.000 1.177 50 Y CA -0.235 58.009 58.100 0.240 0.000 1.422 50 Y CB 1.151 39.649 38.460 0.063 0.000 1.271 50 Y HN 0.670 nan 8.280 nan 0.000 0.550 51 S N 1.301 116.718 115.700 -0.473 0.000 2.469 51 S HA -0.045 4.426 4.470 0.001 0.000 0.238 51 S C 0.538 174.919 174.600 -0.365 0.000 0.998 51 S CA 0.784 58.762 58.200 -0.370 0.000 0.957 51 S CB -0.293 62.670 63.200 -0.395 0.000 0.764 51 S HN 0.429 nan 8.310 nan 0.000 0.514 52 S N 3.020 118.400 115.700 -0.534 0.000 2.472 52 S HA 0.601 5.072 4.470 0.001 0.000 0.303 52 S C -2.714 171.892 174.600 0.010 0.000 1.099 52 S CA -1.271 56.796 58.200 -0.223 0.000 1.077 52 S CB 1.580 64.668 63.200 -0.188 0.000 1.031 52 S HN 0.175 nan 8.310 nan 0.000 0.487 53 P HA 0.300 nan 4.420 nan 0.000 0.271 53 P C -0.994 176.401 177.300 0.158 0.000 1.218 53 P CA -0.333 62.815 63.100 0.080 0.000 0.780 53 P CB 0.384 32.125 31.700 0.069 0.000 0.901 54 I N 1.598 122.230 120.570 0.104 0.000 2.441 54 I HA 0.246 4.417 4.170 0.001 0.000 0.295 54 I C 0.343 176.439 176.117 -0.035 0.000 0.994 54 I CA -0.430 60.910 61.300 0.067 0.000 1.144 54 I CB 1.571 39.552 38.000 -0.031 0.000 1.314 54 I HN 0.268 nan 8.210 nan 0.000 0.445 55 Q N 5.445 125.171 119.800 -0.124 0.000 2.337 55 Q HA 0.268 4.608 4.340 0.001 0.000 0.255 55 Q C 0.237 176.085 176.000 -0.252 0.000 0.997 55 Q CA -0.310 55.197 55.803 -0.492 0.000 0.925 55 Q CB 0.752 29.138 28.738 -0.587 0.000 1.212 55 Q HN 0.551 nan 8.270 nan 0.000 0.436 56 I N 4.386 124.792 120.570 -0.274 0.000 2.500 56 I HA -0.042 4.128 4.170 0.001 0.000 0.252 56 I C 0.396 176.602 176.117 0.149 0.000 1.142 56 I CA 1.087 62.379 61.300 -0.014 0.000 1.451 56 I CB -1.006 37.025 38.000 0.051 0.000 1.093 56 I HN 0.620 nan 8.210 nan 0.000 0.430 57 Y N -2.027 118.235 120.300 -0.064 0.000 2.713 57 Y HA 0.610 5.160 4.550 0.001 0.000 0.335 57 Y C -1.115 174.742 175.900 -0.072 0.000 1.222 57 Y CA -1.783 56.304 58.100 -0.020 0.000 1.061 57 Y CB 0.746 39.221 38.460 0.024 0.000 1.314 57 Y HN -0.167 nan 8.280 nan 0.000 0.453 58 D N 1.093 121.590 120.400 0.162 0.000 2.440 58 D HA 0.279 4.919 4.640 0.001 0.000 0.239 58 D C 0.649 177.063 176.300 0.190 0.000 1.084 58 D CA 0.283 54.325 54.000 0.071 0.000 0.843 58 D CB 2.083 42.913 40.800 0.051 0.000 1.097 58 D HN 0.977 nan 8.370 nan 0.000 0.531 59 K N 1.789 122.303 120.400 0.190 0.000 2.063 59 K HA -0.174 4.146 4.320 0.001 0.000 0.208 59 K C 1.883 178.556 176.600 0.122 0.000 1.048 59 K CA 2.185 58.597 56.287 0.208 0.000 0.928 59 K CB -0.998 31.611 32.500 0.182 0.000 0.713 59 K HN 0.562 nan 8.250 nan 0.000 0.442 60 S N 0.138 115.893 115.700 0.091 0.000 2.461 60 S HA -0.108 4.363 4.470 0.001 0.000 0.228 60 S C 2.062 176.697 174.600 0.060 0.000 1.005 60 S CA 1.654 59.894 58.200 0.067 0.000 0.942 60 S CB -0.382 62.851 63.200 0.056 0.000 0.776 60 S HN 0.775 nan 8.310 nan 0.000 0.514 61 T N -3.736 110.858 114.554 0.067 0.000 3.023 61 T HA 0.529 4.880 4.350 0.001 0.000 0.253 61 T C 1.593 176.329 174.700 0.060 0.000 1.038 61 T CA 0.594 62.727 62.100 0.056 0.000 0.962 61 T CB -0.014 68.885 68.868 0.051 0.000 1.018 61 T HN 1.085 nan 8.240 nan 0.000 0.521 62 G N 1.644 110.491 108.800 0.078 0.000 2.189 62 G HA2 -0.129 3.831 3.960 0.001 0.000 0.267 62 G HA3 -0.129 3.831 3.960 0.001 0.000 0.267 62 G C 0.376 175.323 174.900 0.078 0.000 0.975 62 G CA 0.034 45.176 45.100 0.070 0.000 0.644 62 G HN 1.273 nan 8.290 nan 0.000 0.537 63 A N -0.468 122.408 122.820 0.094 0.000 2.440 63 A HA 0.652 4.973 4.320 0.001 0.000 0.251 63 A C 0.288 177.963 177.584 0.151 0.000 1.089 63 A CA 0.501 52.597 52.037 0.097 0.000 0.779 63 A CB 1.040 20.088 19.000 0.081 0.000 1.022 63 A HN 1.181 nan 8.150 nan 0.000 0.492 64 V N 2.098 122.099 119.914 0.146 0.000 2.487 64 V HA 0.587 4.707 4.120 0.001 0.000 0.298 64 V C 0.664 176.889 176.094 0.217 0.000 1.028 64 V CA -0.382 62.047 62.300 0.214 0.000 0.860 64 V CB 1.251 33.189 31.823 0.191 0.000 0.991 64 V HN 1.227 nan 8.190 nan 0.000 0.427 65 A N 3.646 126.634 122.820 0.279 0.000 2.351 65 A HA 0.700 5.020 4.320 0.001 0.000 0.257 65 A C 0.367 178.169 177.584 0.364 0.000 1.087 65 A CA -0.090 52.118 52.037 0.285 0.000 0.798 65 A CB 0.490 19.672 19.000 0.304 0.000 1.033 65 A HN 0.744 nan 8.150 nan 0.000 0.488 66 S N 1.557 117.391 115.700 0.223 0.000 2.472 66 S HA 0.759 5.229 4.470 0.001 0.000 0.303 66 S C -0.758 173.911 174.600 0.114 0.000 1.099 66 S CA -0.443 57.794 58.200 0.062 0.000 1.077 66 S CB 0.609 63.765 63.200 -0.074 0.000 1.031 66 S HN 0.730 nan 8.310 nan 0.000 0.487 67 W N 0.451 121.751 121.300 -0.000 0.000 3.018 67 W HA 0.847 5.507 4.660 0.001 0.000 0.352 67 W C -1.390 174.974 176.519 -0.258 0.000 1.230 67 W CA -1.351 55.870 57.345 -0.208 0.000 1.162 67 W CB 1.065 30.434 29.460 -0.151 0.000 1.483 67 W HN 0.757 nan 8.180 nan 0.000 0.584 68 A N 0.980 123.703 122.820 -0.161 0.000 2.574 68 A HA 0.695 5.016 4.320 0.001 0.000 0.297 68 A C -1.524 175.967 177.584 -0.155 0.000 1.062 68 A CA -0.467 51.426 52.037 -0.239 0.000 0.686 68 A CB 1.919 20.525 19.000 -0.657 0.000 1.285 68 A HN 0.670 nan 8.150 nan 0.000 0.403 69 T N 0.368 114.991 114.554 0.115 0.000 2.916 69 T HA 0.768 5.118 4.350 0.001 0.000 0.305 69 T C -0.877 174.028 174.700 0.341 0.000 1.119 69 T CA 0.301 62.584 62.100 0.305 0.000 1.008 69 T CB 1.224 70.343 68.868 0.418 0.000 1.129 69 T HN 1.961 nan 8.240 nan 0.000 0.480 70 S N 2.910 118.909 115.700 0.499 0.000 2.540 70 S HA 0.930 5.401 4.470 0.001 0.000 0.275 70 S C -1.169 173.807 174.600 0.627 0.000 1.123 70 S CA -0.834 57.594 58.200 0.380 0.000 0.907 70 S CB 1.400 64.764 63.200 0.273 0.000 1.081 70 S HN 0.922 nan 8.310 nan 0.000 0.476 71 F N -1.787 118.342 119.950 0.299 0.000 2.693 71 F HA 0.800 5.328 4.527 0.001 0.000 0.309 71 F C -1.108 174.767 175.800 0.124 0.000 1.129 71 F CA -0.896 57.291 58.000 0.312 0.000 0.948 71 F CB 1.111 40.335 39.000 0.372 0.000 1.315 71 F HN 0.478 nan 8.300 nan 0.000 0.447 72 T N 1.947 116.663 114.554 0.270 0.000 2.779 72 T HA 0.811 5.161 4.350 0.001 0.000 0.280 72 T C -0.470 174.312 174.700 0.137 0.000 0.987 72 T CA -0.369 61.789 62.100 0.096 0.000 0.966 72 T CB 1.249 70.184 68.868 0.110 0.000 0.933 72 T HN 0.969 nan 8.240 nan 0.000 0.442 73 A N 3.369 126.221 122.820 0.054 0.000 2.380 73 A HA 0.836 5.157 4.320 0.001 0.000 0.315 73 A C -0.497 177.123 177.584 0.059 0.000 1.101 73 A CA -0.851 51.217 52.037 0.051 0.000 0.771 73 A CB 1.192 20.233 19.000 0.067 0.000 1.287 73 A HN 0.682 nan 8.150 nan 0.000 0.436 74 N N 1.404 120.138 118.700 0.056 0.000 2.430 74 N HA 0.451 5.191 4.740 0.001 0.000 0.290 74 N C -1.886 173.678 175.510 0.091 0.000 1.063 74 N CA -0.189 52.914 53.050 0.089 0.000 0.883 74 N CB 1.124 39.644 38.487 0.055 0.000 1.465 74 N HN 0.561 nan 8.380 nan 0.000 0.493 75 I N 3.561 124.216 120.570 0.143 0.000 2.382 75 I HA 0.344 4.514 4.170 0.001 0.000 0.286 75 I C -1.007 175.186 176.117 0.127 0.000 1.002 75 I CA -0.845 60.512 61.300 0.095 0.000 1.135 75 I CB 1.218 39.325 38.000 0.178 0.000 1.288 75 I HN 0.380 nan 8.210 nan 0.000 0.448 76 F N 7.240 127.136 119.950 -0.090 0.000 2.445 76 F HA 0.728 5.255 4.527 -0.000 0.000 0.348 76 F C -0.350 175.390 175.800 -0.100 0.000 1.125 76 F CA -0.872 57.081 58.000 -0.079 0.000 0.983 76 F CB 1.222 40.183 39.000 -0.066 0.000 1.198 76 F HN 0.420 nan 8.300 nan 0.000 0.436 77 A N 8.239 130.599 122.820 -0.766 0.000 2.256 77 A HA 0.562 4.883 4.320 0.001 0.000 0.317 77 A C -2.110 174.887 177.584 -0.978 0.000 1.318 77 A CA -1.645 49.979 52.037 -0.688 0.000 0.894 77 A CB 0.528 19.310 19.000 -0.362 0.000 1.165 77 A HN 0.627 nan 8.150 nan 0.000 0.525 78 P HA -0.160 nan 4.420 nan 0.000 0.216 78 P C 0.302 177.399 177.300 -0.338 0.000 1.154 78 P CA 1.375 64.125 63.100 -0.582 0.000 0.865 78 P CB 0.215 31.750 31.700 -0.275 0.000 0.789 79 N N -1.695 116.821 118.700 -0.307 0.000 2.626 79 N HA 0.193 4.933 4.740 0.001 0.000 0.242 79 N C 1.075 176.444 175.510 -0.235 0.000 1.005 79 N CA -0.011 52.903 53.050 -0.226 0.000 0.905 79 N CB 0.602 38.960 38.487 -0.215 0.000 1.128 79 N HN -0.206 nan 8.380 nan 0.000 0.512 80 K N 1.455 121.737 120.400 -0.198 0.000 2.052 80 K HA -0.210 4.111 4.320 0.001 0.000 0.215 80 K C 1.788 178.300 176.600 -0.146 0.000 1.053 80 K CA 2.499 58.683 56.287 -0.171 0.000 0.934 80 K CB -1.419 31.005 32.500 -0.127 0.000 0.717 80 K HN 0.740 nan 8.250 nan 0.000 0.450 81 S N -0.602 115.021 115.700 -0.128 0.000 2.595 81 S HA 0.031 4.501 4.470 0.001 0.000 0.235 81 S C 1.785 176.313 174.600 -0.121 0.000 0.974 81 S CA 1.142 59.283 58.200 -0.097 0.000 0.942 81 S CB -0.072 63.084 63.200 -0.074 0.000 0.766 81 S HN 0.517 nan 8.310 nan 0.000 0.536 82 S N 1.719 117.279 115.700 -0.233 0.000 2.578 82 S HA 0.256 4.727 4.470 0.001 0.000 0.231 82 S C 0.570 174.986 174.600 -0.307 0.000 0.994 82 S CA -0.129 57.774 58.200 -0.494 0.000 0.956 82 S CB -0.499 62.315 63.200 -0.644 0.000 0.870 82 S HN 0.690 nan 8.310 nan 0.000 0.494 83 S N 1.736 117.368 115.700 -0.113 0.000 2.563 83 S HA 0.586 5.056 4.470 0.001 0.000 0.294 83 S C -0.022 174.672 174.600 0.156 0.000 1.279 83 S CA 0.073 58.257 58.200 -0.027 0.000 1.069 83 S CB 0.720 63.894 63.200 -0.043 0.000 0.828 83 S HN 0.856 nan 8.310 nan 0.000 0.497 84 A N 2.151 125.052 122.820 0.136 0.000 2.594 84 A HA 0.590 4.910 4.320 0.001 0.000 0.296 84 A C -0.098 177.614 177.584 0.213 0.000 1.056 84 A CA -0.711 51.440 52.037 0.190 0.000 0.693 84 A CB 1.003 20.025 19.000 0.036 0.000 1.278 84 A HN 0.720 nan 8.150 nan 0.000 0.408 85 D N 0.039 120.585 120.400 0.244 0.000 2.455 85 D HA 0.415 5.056 4.640 0.001 0.000 0.228 85 D C 0.847 177.311 176.300 0.273 0.000 1.070 85 D CA 1.722 55.855 54.000 0.222 0.000 0.881 85 D CB 1.358 42.238 40.800 0.133 0.000 1.087 85 D HN 1.428 nan 8.370 nan 0.000 0.498 86 G N 0.838 109.807 108.800 0.281 0.000 2.361 86 G HA2 0.105 4.066 3.960 0.001 0.000 0.331 86 G HA3 0.105 4.066 3.960 0.001 0.000 0.331 86 G C -1.820 173.094 174.900 0.023 0.000 1.324 86 G CA -0.607 44.675 45.100 0.303 0.000 0.984 86 G HN 0.112 nan 8.290 nan 0.000 0.586 87 I N -0.103 120.594 120.570 0.212 0.000 2.730 87 I HA 0.841 5.011 4.170 0.001 0.000 0.298 87 I C -0.224 176.092 176.117 0.333 0.000 1.089 87 I CA -0.933 60.459 61.300 0.154 0.000 1.041 87 I CB 1.933 40.059 38.000 0.211 0.000 1.235 87 I HN 1.616 nan 8.210 nan 0.000 0.423 88 A N 5.624 128.600 122.820 0.261 0.000 2.449 88 A HA 0.617 4.938 4.320 0.001 0.000 0.302 88 A C -1.675 176.081 177.584 0.287 0.000 1.048 88 A CA -0.431 51.795 52.037 0.316 0.000 0.708 88 A CB 1.231 20.332 19.000 0.168 0.000 1.274 88 A HN 0.633 nan 8.150 nan 0.000 0.410 89 F N 2.364 122.461 119.950 0.246 0.000 2.411 89 F HA 0.693 5.220 4.527 0.001 0.000 0.350 89 F C 0.189 176.006 175.800 0.028 0.000 1.114 89 F CA -0.200 57.804 58.000 0.007 0.000 1.135 89 F CB 0.965 40.093 39.000 0.213 0.000 1.120 89 F HN 0.851 nan 8.300 nan 0.000 0.495 90 A N 5.930 128.239 122.820 -0.851 0.000 2.498 90 A HA 0.805 5.125 4.320 0.001 0.000 0.298 90 A C -2.059 175.183 177.584 -0.570 0.000 1.075 90 A CA -0.750 50.976 52.037 -0.518 0.000 0.714 90 A CB 1.393 20.258 19.000 -0.225 0.000 1.299 90 A HN 0.689 nan 8.150 nan 0.000 0.407 91 L N 1.683 122.708 121.223 -0.331 0.000 2.316 91 L HA 0.627 4.968 4.340 0.001 0.000 0.280 91 L C 0.040 176.795 176.870 -0.192 0.000 1.006 91 L CA -0.389 54.290 54.840 -0.268 0.000 0.836 91 L CB 1.440 43.375 42.059 -0.206 0.000 1.221 91 L HN 0.734 nan 8.230 nan 0.000 0.418 92 V N 1.387 121.158 119.914 -0.238 0.000 3.126 92 V HA 0.808 4.928 4.120 0.001 0.000 0.314 92 V C -2.717 173.230 176.094 -0.244 0.000 1.138 92 V CA -2.865 59.286 62.300 -0.247 0.000 1.034 92 V CB 2.117 33.743 31.823 -0.328 0.000 1.075 92 V HN 0.410 nan 8.190 nan 0.000 0.442 93 P HA 0.183 nan 4.420 nan 0.000 0.265 93 P C 1.139 178.314 177.300 -0.209 0.000 1.193 93 P CA 0.203 63.211 63.100 -0.154 0.000 0.765 93 P CB 0.903 32.531 31.700 -0.119 0.000 0.823 94 V N 3.889 123.705 119.914 -0.163 0.000 2.233 94 V HA -0.282 3.839 4.120 0.001 0.000 0.252 94 V C 2.232 178.203 176.094 -0.204 0.000 1.063 94 V CA 2.810 65.001 62.300 -0.181 0.000 1.032 94 V CB -1.605 30.142 31.823 -0.125 0.000 0.645 94 V HN 0.871 nan 8.190 nan 0.000 0.446 95 G N -1.160 107.545 108.800 -0.158 0.000 2.985 95 G HA2 -0.009 3.952 3.960 0.001 0.000 0.209 95 G HA3 -0.009 3.952 3.960 0.001 0.000 0.209 95 G C 0.698 175.508 174.900 -0.149 0.000 1.165 95 G CA 0.648 45.664 45.100 -0.140 0.000 0.776 95 G HN 0.483 nan 8.290 nan 0.000 0.541 96 S N 0.005 115.588 115.700 -0.196 0.000 2.817 96 S HA -0.055 4.416 4.470 0.001 0.000 0.333 96 S C 0.212 174.731 174.600 -0.135 0.000 1.227 96 S CA 0.252 58.341 58.200 -0.186 0.000 1.027 96 S CB 0.544 63.585 63.200 -0.265 0.000 0.732 96 S HN 0.452 nan 8.310 nan 0.000 0.499 97 E N 4.004 124.153 120.200 -0.085 0.000 2.222 97 E HA 0.582 4.933 4.350 0.001 0.000 0.267 97 E C -2.481 174.101 176.600 -0.029 0.000 0.963 97 E CA -2.189 54.187 56.400 -0.041 0.000 0.837 97 E CB 0.987 30.663 29.700 -0.040 0.000 1.183 97 E HN 0.394 nan 8.360 nan 0.000 0.403 98 P HA 0.019 nan 4.420 nan 0.000 0.266 98 P C -0.852 176.430 177.300 -0.030 0.000 1.193 98 P CA 0.061 63.160 63.100 -0.002 0.000 0.770 98 P CB 0.607 32.311 31.700 0.007 0.000 0.836 99 K N 0.451 120.827 120.400 -0.040 0.000 2.415 99 K HA 0.471 4.792 4.320 0.001 0.000 0.275 99 K C 0.178 176.754 176.600 -0.040 0.000 1.019 99 K CA -0.474 55.778 56.287 -0.058 0.000 1.173 99 K CB -0.215 32.236 32.500 -0.081 0.000 1.602 99 K HN 0.266 nan 8.250 nan 0.000 0.717 100 S N 0.841 116.496 115.700 -0.074 0.000 2.568 100 S HA 0.047 4.518 4.470 0.001 0.000 0.282 100 S C 0.287 174.955 174.600 0.113 0.000 1.338 100 S CA -0.356 57.810 58.200 -0.056 0.000 1.045 100 S CB -0.329 62.657 63.200 -0.356 0.000 0.873 100 S HN 0.609 nan 8.310 nan 0.000 0.516 101 N N 0.372 119.155 118.700 0.138 0.000 2.514 101 N HA 0.453 5.193 4.740 0.001 0.000 0.299 101 N C 0.686 176.337 175.510 0.236 0.000 1.292 101 N CA -0.305 52.836 53.050 0.152 0.000 0.963 101 N CB 0.247 38.786 38.487 0.086 0.000 1.124 101 N HN 0.514 nan 8.380 nan 0.000 0.580 102 S N -1.146 114.641 115.700 0.145 0.000 4.110 102 S HA -0.303 4.168 4.470 0.001 0.000 0.573 102 S C 1.470 176.168 174.600 0.163 0.000 1.936 102 S CA 1.620 59.890 58.200 0.117 0.000 4.227 102 S CB -2.074 61.181 63.200 0.092 0.000 0.327 102 S HN 1.047 nan 8.310 nan 0.000 0.532 103 G N -0.313 108.588 108.800 0.169 0.000 2.501 103 G HA2 -0.062 3.898 3.960 0.001 0.000 0.220 103 G HA3 -0.062 3.898 3.960 0.001 0.000 0.220 103 G C 0.968 175.930 174.900 0.103 0.000 1.114 103 G CA 1.287 46.505 45.100 0.195 0.000 0.757 103 G HN 0.542 nan 8.290 nan 0.000 0.559 104 F N -0.191 119.913 119.950 0.256 0.000 2.797 104 F HA 0.356 4.883 4.527 -0.000 0.000 0.302 104 F C 1.418 177.307 175.800 0.149 0.000 1.130 104 F CA -0.244 57.863 58.000 0.178 0.000 1.387 104 F CB 0.093 39.161 39.000 0.113 0.000 1.107 104 F HN -0.092 nan 8.300 nan 0.000 0.577 105 L N 0.009 121.377 121.223 0.240 0.000 4.312 105 L HA -0.354 3.987 4.340 0.001 0.000 0.427 105 L C 1.506 178.418 176.870 0.071 0.000 1.149 105 L CA 0.627 55.547 54.840 0.133 0.000 0.978 105 L CB -2.319 39.824 42.059 0.139 0.000 1.963 105 L HN 0.498 nan 8.230 nan 0.000 0.970 106 G N -1.118 107.740 108.800 0.097 0.000 2.162 106 G HA2 -0.302 3.658 3.960 0.001 0.000 0.260 106 G HA3 -0.302 3.658 3.960 0.001 0.000 0.260 106 G C 0.538 175.410 174.900 -0.047 0.000 0.976 106 G CA 0.812 45.927 45.100 0.026 0.000 0.655 106 G HN 0.943 nan 8.290 nan 0.000 0.533 107 V N -4.683 115.161 119.914 -0.117 0.000 3.562 107 V HA 0.736 4.856 4.120 0.001 0.000 0.270 107 V C 0.667 176.363 176.094 -0.662 0.000 1.418 107 V CA 0.162 62.216 62.300 -0.410 0.000 1.033 107 V CB -0.218 31.248 31.823 -0.595 0.000 0.820 107 V HN 0.260 nan 8.190 nan 0.000 0.441 108 F N 0.350 120.336 119.950 0.061 0.000 2.640 108 F HA 0.722 5.249 4.527 0.001 0.000 0.324 108 F C 0.755 176.508 175.800 -0.078 0.000 1.077 108 F CA -1.061 56.954 58.000 0.026 0.000 0.965 108 F CB 1.575 40.622 39.000 0.079 0.000 1.351 108 F HN -0.245 nan 8.300 nan 0.000 0.487 109 D N -0.799 119.612 120.400 0.019 0.000 2.473 109 D HA 0.114 4.754 4.640 0.001 0.000 0.230 109 D C 0.106 176.096 176.300 -0.516 0.000 1.097 109 D CA 0.739 54.508 54.000 -0.385 0.000 0.861 109 D CB 0.839 41.507 40.800 -0.221 0.000 1.114 109 D HN 0.419 nan 8.370 nan 0.000 0.500 110 S N 0.073 115.720 115.700 -0.089 0.000 2.705 110 S HA 0.320 4.790 4.470 0.001 0.000 0.280 110 S C -0.549 174.059 174.600 0.013 0.000 1.174 110 S CA -0.724 57.506 58.200 0.050 0.000 0.823 110 S CB 2.011 65.198 63.200 -0.022 0.000 1.162 110 S HN -0.087 nan 8.310 nan 0.000 0.487 111 D N -0.124 120.236 120.400 -0.067 0.000 2.388 111 D HA 0.207 4.848 4.640 0.001 0.000 0.221 111 D C -0.188 176.055 176.300 -0.095 0.000 1.133 111 D CA -0.113 53.748 54.000 -0.231 0.000 0.831 111 D CB 0.039 40.677 40.800 -0.270 0.000 0.962 111 D HN 0.263 nan 8.370 nan 0.000 0.502 112 V N 1.752 121.637 119.914 -0.049 0.000 2.398 112 V HA 0.139 4.259 4.120 0.001 0.000 0.286 112 V C -0.546 175.549 176.094 0.002 0.000 1.026 112 V CA -1.252 61.051 62.300 0.004 0.000 0.868 112 V CB 1.064 32.900 31.823 0.022 0.000 0.982 112 V HN 0.138 nan 8.190 nan 0.000 0.443 113 Y N 4.367 124.625 120.300 -0.069 0.000 2.865 113 Y HA 0.063 4.614 4.550 0.001 0.000 0.338 113 Y C 0.214 176.094 175.900 -0.033 0.000 1.269 113 Y CA 0.692 58.754 58.100 -0.063 0.000 1.585 113 Y CB 0.265 38.698 38.460 -0.045 0.000 1.224 113 Y HN 0.754 nan 8.280 nan 0.000 0.554 114 D N 5.272 125.309 120.400 -0.604 0.000 2.346 114 D HA 0.091 4.732 4.640 0.001 0.000 0.255 114 D C 0.416 176.394 176.300 -0.537 0.000 1.276 114 D CA -0.455 53.300 54.000 -0.408 0.000 0.941 114 D CB 0.234 40.926 40.800 -0.180 0.000 1.199 114 D HN 0.699 nan 8.370 nan 0.000 0.537 115 N N 1.482 119.833 118.700 -0.582 0.000 2.258 115 N HA -0.236 4.504 4.740 0.001 0.000 0.187 115 N C 1.545 176.972 175.510 -0.138 0.000 1.012 115 N CA 1.991 54.849 53.050 -0.319 0.000 0.870 115 N CB 0.264 38.739 38.487 -0.020 0.000 0.977 115 N HN 0.335 nan 8.380 nan 0.000 0.434 116 S N -1.064 114.572 115.700 -0.108 0.000 2.469 116 S HA -0.013 4.457 4.470 0.001 0.000 0.238 116 S C 1.981 176.548 174.600 -0.057 0.000 0.998 116 S CA 0.713 58.878 58.200 -0.058 0.000 0.957 116 S CB -0.473 62.700 63.200 -0.046 0.000 0.764 116 S HN 0.418 nan 8.310 nan 0.000 0.514 117 A N 0.857 123.634 122.820 -0.071 0.000 2.015 117 A HA 0.007 4.328 4.320 0.001 0.000 0.219 117 A C 1.233 178.803 177.584 -0.024 0.000 1.163 117 A CA 1.019 53.038 52.037 -0.030 0.000 0.646 117 A CB -0.559 18.466 19.000 0.041 0.000 0.806 117 A HN 0.449 nan 8.150 nan 0.000 0.448 118 Q N -0.188 119.600 119.800 -0.021 0.000 2.435 118 Q HA -0.149 4.191 4.340 0.001 0.000 0.312 118 Q C -0.752 175.249 176.000 0.002 0.000 1.333 118 Q CA 1.503 57.306 55.803 0.001 0.000 0.883 118 Q CB -2.515 26.218 28.738 -0.008 0.000 1.170 118 Q HN 0.598 nan 8.270 nan 0.000 0.443 119 T N -0.805 113.779 114.554 0.050 0.000 2.916 119 T HA 0.661 5.011 4.350 0.001 0.000 0.298 119 T C -0.304 174.509 174.700 0.187 0.000 1.031 119 T CA -0.503 61.620 62.100 0.038 0.000 0.993 119 T CB 2.505 71.304 68.868 -0.116 0.000 1.045 119 T HN 0.009 nan 8.240 nan 0.000 0.454 120 V N 1.928 121.918 119.914 0.128 0.000 2.735 120 V HA 0.970 5.090 4.120 0.001 0.000 0.310 120 V C -0.416 175.786 176.094 0.179 0.000 1.061 120 V CA -0.659 61.769 62.300 0.213 0.000 0.913 120 V CB 1.758 33.685 31.823 0.173 0.000 1.005 120 V HN 1.156 nan 8.190 nan 0.000 0.428 121 A N 3.401 126.385 122.820 0.273 0.000 2.594 121 A HA 0.867 5.187 4.320 0.001 0.000 0.295 121 A C -1.557 176.181 177.584 0.257 0.000 1.071 121 A CA -0.531 51.639 52.037 0.223 0.000 0.685 121 A CB 2.104 21.210 19.000 0.177 0.000 1.285 121 A HN 0.644 nan 8.150 nan 0.000 0.405 122 V N 2.429 122.514 119.914 0.285 0.000 2.357 122 V HA 0.439 4.560 4.120 0.001 0.000 0.284 122 V C -0.004 176.094 176.094 0.007 0.000 1.018 122 V CA -0.311 62.090 62.300 0.168 0.000 0.841 122 V CB 1.109 33.111 31.823 0.299 0.000 0.991 122 V HN 1.004 nan 8.190 nan 0.000 0.437 123 E N 4.111 124.198 120.200 -0.188 0.000 2.222 123 E HA 0.669 5.020 4.350 0.001 0.000 0.272 123 E C -1.582 174.587 176.600 -0.719 0.000 0.982 123 E CA -0.741 55.530 56.400 -0.216 0.000 0.842 123 E CB 1.783 31.495 29.700 0.020 0.000 1.144 123 E HN 0.413 nan 8.360 nan 0.000 0.397 124 F N 1.258 121.245 119.950 0.061 0.000 2.564 124 F HA 0.212 4.739 4.527 0.000 0.000 0.368 124 F C -0.365 175.555 175.800 0.201 0.000 1.127 124 F CA -0.949 57.023 58.000 -0.047 0.000 1.170 124 F CB 1.173 40.039 39.000 -0.224 0.000 1.397 124 F HN 0.423 nan 8.300 nan 0.000 0.493 125 D N 1.712 122.184 120.400 0.119 0.000 2.336 125 D HA 0.094 4.734 4.640 0.001 0.000 0.249 125 D C 1.180 177.575 176.300 0.158 0.000 1.213 125 D CA 0.268 54.288 54.000 0.032 0.000 0.870 125 D CB 1.382 41.894 40.800 -0.479 0.000 1.076 125 D HN 0.570 nan 8.370 nan 0.000 0.483 126 T N 0.928 115.644 114.554 0.270 0.000 3.060 126 T HA 0.137 4.488 4.350 0.001 0.000 0.249 126 T C 0.490 175.317 174.700 0.212 0.000 1.079 126 T CA -0.321 61.887 62.100 0.180 0.000 1.013 126 T CB -0.011 68.972 68.868 0.193 0.000 0.975 126 T HN 0.248 nan 8.240 nan 0.000 0.518 127 F N 1.805 121.814 119.950 0.099 0.000 2.518 127 F HA 0.630 5.158 4.527 0.003 0.000 0.323 127 F C -0.297 175.551 175.800 0.079 0.000 1.129 127 F CA -1.187 56.868 58.000 0.092 0.000 0.920 127 F CB 2.167 41.234 39.000 0.111 0.000 1.160 127 F HN -0.073 nan 8.300 nan 0.000 0.440 128 S N 5.037 120.323 115.700 -0.691 0.000 2.416 128 S HA 0.255 4.725 4.470 0.001 0.000 0.302 128 S C -0.528 173.571 174.600 -0.836 0.000 1.120 128 S CA -0.483 57.388 58.200 -0.548 0.000 1.067 128 S CB -0.778 62.196 63.200 -0.376 0.000 1.057 128 S HN 0.684 nan 8.310 nan 0.000 0.518 129 N N 3.123 121.473 118.700 -0.583 0.000 2.402 129 N HA 0.107 4.848 4.740 0.001 0.000 0.252 129 N C 1.478 176.511 175.510 -0.795 0.000 1.118 129 N CA -0.093 52.521 53.050 -0.727 0.000 0.945 129 N CB 1.216 39.041 38.487 -1.105 0.000 1.147 129 N HN 0.672 nan 8.380 nan 0.000 0.495 130 T N -1.294 112.942 114.554 -0.530 0.000 2.849 130 T HA -0.189 4.161 4.350 0.001 0.000 0.270 130 T C 1.025 175.533 174.700 -0.320 0.000 1.066 130 T CA 1.097 62.978 62.100 -0.364 0.000 1.130 130 T CB -0.058 68.669 68.868 -0.236 0.000 0.864 130 T HN 0.270 nan 8.240 nan 0.000 0.481 131 D N 0.612 120.766 120.400 -0.409 0.000 2.264 131 D HA 0.010 4.651 4.640 0.001 0.000 0.208 131 D C 1.241 177.578 176.300 0.062 0.000 0.966 131 D CA 1.171 55.090 54.000 -0.135 0.000 0.864 131 D CB -0.120 40.694 40.800 0.024 0.000 0.933 131 D HN 0.951 nan 8.370 nan 0.000 0.499 132 W N -1.307 119.965 121.300 -0.046 0.000 2.166 132 W HA 0.316 4.976 4.660 -0.000 0.000 0.196 132 W C -0.366 176.109 176.519 -0.073 0.000 0.895 132 W CA -0.428 56.887 57.345 -0.050 0.000 1.069 132 W CB 0.048 29.482 29.460 -0.044 0.000 0.798 132 W HN -0.400 nan 8.180 nan 0.000 0.647 133 D N 2.554 122.864 120.400 -0.149 0.000 2.354 133 D HA 0.331 4.972 4.640 0.001 0.000 0.247 133 D C -1.963 174.219 176.300 -0.196 0.000 1.138 133 D CA -1.160 52.777 54.000 -0.106 0.000 0.958 133 D CB 0.727 41.446 40.800 -0.135 0.000 1.144 133 D HN -0.193 nan 8.370 nan 0.000 0.458 134 P HA 0.198 nan 4.420 nan 0.000 0.277 134 P C 0.717 177.909 177.300 -0.180 0.000 1.271 134 P CA -0.319 62.635 63.100 -0.243 0.000 0.795 134 P CB 0.528 32.032 31.700 -0.325 0.000 1.101 135 T N -1.360 113.125 114.554 -0.116 0.000 2.746 135 T HA -0.048 4.302 4.350 0.001 0.000 0.267 135 T C 1.035 175.696 174.700 -0.066 0.000 1.039 135 T CA 1.579 63.623 62.100 -0.094 0.000 1.142 135 T CB -0.370 68.459 68.868 -0.066 0.000 0.866 135 T HN 0.631 nan 8.240 nan 0.000 0.444 136 S N 0.203 115.894 115.700 -0.014 0.000 2.767 136 S HA 0.578 5.048 4.470 0.001 0.000 0.300 136 S C -0.222 174.476 174.600 0.163 0.000 1.123 136 S CA -1.193 57.023 58.200 0.027 0.000 0.992 136 S CB 1.335 64.545 63.200 0.017 0.000 1.138 136 S HN 0.215 nan 8.310 nan 0.000 0.550 137 R N 1.602 122.151 120.500 0.082 0.000 2.679 137 R HA 0.297 4.638 4.340 0.001 0.000 0.268 137 R C 0.076 176.549 176.300 0.288 0.000 1.044 137 R CA 0.143 56.303 56.100 0.100 0.000 1.105 137 R CB -0.048 30.124 30.300 -0.214 0.000 0.989 137 R HN 0.890 nan 8.270 nan 0.000 0.447 138 H N -0.149 119.107 119.070 0.310 0.000 2.981 138 H HA 0.394 4.950 4.556 0.001 0.000 0.327 138 H C -0.923 174.557 175.328 0.253 0.000 1.342 138 H CA -0.957 55.258 56.048 0.280 0.000 1.123 138 H CB 0.967 30.813 29.762 0.140 0.000 1.851 138 H HN 0.358 nan 8.280 nan 0.000 0.531 139 I N 0.735 121.391 120.570 0.144 0.000 2.412 139 I HA 0.590 4.760 4.170 0.001 0.000 0.296 139 I C 0.446 176.562 176.117 -0.003 0.000 0.987 139 I CA -0.412 60.798 61.300 -0.150 0.000 1.180 139 I CB 1.924 39.833 38.000 -0.151 0.000 1.340 139 I HN 0.795 nan 8.210 nan 0.000 0.455 140 G N 5.879 114.625 108.800 -0.089 0.000 2.696 140 G HA2 0.691 4.651 3.960 0.001 0.000 0.295 140 G HA3 0.691 4.651 3.960 0.001 0.000 0.295 140 G C -1.263 173.648 174.900 0.019 0.000 1.398 140 G CA -0.526 44.606 45.100 0.053 0.000 0.920 140 G HN 0.442 nan 8.290 nan 0.000 0.492 141 I N 1.740 122.348 120.570 0.064 0.000 2.328 141 I HA 0.246 4.417 4.170 0.001 0.000 0.287 141 I C -0.990 175.183 176.117 0.093 0.000 1.012 141 I CA -0.716 60.640 61.300 0.093 0.000 1.195 141 I CB 1.634 39.694 38.000 0.101 0.000 1.350 141 I HN 0.204 nan 8.210 nan 0.000 0.464 142 D N 6.750 127.225 120.400 0.126 0.000 2.280 142 D HA 0.333 4.974 4.640 0.001 0.000 0.236 142 D C -0.448 175.926 176.300 0.124 0.000 1.082 142 D CA -0.165 53.878 54.000 0.071 0.000 0.834 142 D CB 2.457 43.338 40.800 0.135 0.000 1.100 142 D HN 0.051 nan 8.370 nan 0.000 0.486 143 V N 3.846 123.781 119.914 0.036 0.000 2.284 143 V HA 0.209 4.329 4.120 0.001 0.000 0.274 143 V C 0.341 176.462 176.094 0.044 0.000 1.023 143 V CA -0.906 61.466 62.300 0.119 0.000 0.808 143 V CB 0.371 32.293 31.823 0.164 0.000 1.035 143 V HN 0.563 nan 8.190 nan 0.000 0.445 144 N N 2.148 120.880 118.700 0.053 0.000 2.721 144 N HA -0.186 4.554 4.740 0.001 0.000 0.249 144 N C -0.033 175.244 175.510 -0.389 0.000 1.072 144 N CA 1.545 54.552 53.050 -0.072 0.000 0.710 144 N CB -0.487 37.804 38.487 -0.328 0.000 0.993 144 N HN 0.893 nan 8.380 nan 0.000 0.547 145 S N -0.996 114.130 115.700 -0.958 0.000 2.614 145 S HA 0.346 4.817 4.470 0.001 0.000 0.280 145 S C 0.199 174.049 174.600 -1.250 0.000 1.111 145 S CA -0.709 56.968 58.200 -0.871 0.000 0.847 145 S CB 0.692 63.684 63.200 -0.348 0.000 1.079 145 S HN 0.016 nan 8.310 nan 0.000 0.452 146 I N 2.941 123.012 120.570 -0.832 0.000 3.111 146 I HA 0.327 4.498 4.170 0.001 0.000 0.272 146 I C 1.171 176.976 176.117 -0.519 0.000 1.268 146 I CA 1.226 62.158 61.300 -0.614 0.000 1.467 146 I CB -0.866 36.775 38.000 -0.598 0.000 1.087 146 I HN 0.738 nan 8.210 nan 0.000 0.467 147 K N 1.044 121.177 120.400 -0.446 0.000 2.250 147 K HA 0.531 4.851 4.320 0.001 0.000 0.285 147 K C 0.461 177.002 176.600 -0.099 0.000 1.097 147 K CA -0.142 56.027 56.287 -0.198 0.000 0.913 147 K CB -0.846 nan 32.500 nan 0.000 1.179 147 K HN 0.349 nan 8.250 nan 0.000 0.462 148 S N 1.401 117.094 115.700 -0.012 0.000 2.558 148 S HA 0.068 4.538 4.470 0.001 0.000 0.288 148 S C 1.510 176.119 174.600 0.014 0.000 1.318 148 S CA 0.131 58.342 58.200 0.017 0.000 1.056 148 S CB 0.136 63.384 63.200 0.080 0.000 0.853 148 S HN 0.747 nan 8.310 nan 0.000 0.505 149 I N -1.368 119.215 120.570 0.021 0.000 3.428 149 I HA 0.388 4.558 4.170 0.001 0.000 0.286 149 I C 0.594 176.727 176.117 0.027 0.000 1.287 149 I CA 0.315 61.627 61.300 0.020 0.000 1.396 149 I CB 0.028 38.044 38.000 0.027 0.000 1.062 149 I HN 0.336 nan 8.210 nan 0.000 0.471 150 R N 1.324 121.847 120.500 0.038 0.000 2.633 150 R HA 0.424 4.765 4.340 0.001 0.000 0.256 150 R C -1.056 175.278 176.300 0.057 0.000 1.131 150 R CA 0.192 56.317 56.100 0.041 0.000 0.994 150 R CB 1.142 31.468 30.300 0.044 0.000 1.261 150 R HN 0.364 nan 8.270 nan 0.000 0.446 151 T N 0.274 114.862 114.554 0.056 0.000 2.865 151 T HA 0.956 5.306 4.350 0.001 0.000 0.294 151 T C -1.050 173.707 174.700 0.095 0.000 1.119 151 T CA -0.417 61.736 62.100 0.089 0.000 1.007 151 T CB 1.992 70.898 68.868 0.064 0.000 1.225 151 T HN 0.793 nan 8.240 nan 0.000 0.515 152 A N 0.804 123.708 122.820 0.141 0.000 2.520 152 A HA 0.736 5.056 4.320 0.001 0.000 0.298 152 A C -0.133 177.573 177.584 0.203 0.000 1.051 152 A CA -0.846 51.284 52.037 0.155 0.000 0.690 152 A CB 1.547 20.642 19.000 0.159 0.000 1.281 152 A HN 0.859 nan 8.150 nan 0.000 0.402 153 S N 0.887 116.702 115.700 0.191 0.000 2.560 153 S HA 0.340 4.811 4.470 0.001 0.000 0.284 153 S C -0.746 173.928 174.600 0.124 0.000 1.327 153 S CA 0.521 58.830 58.200 0.181 0.000 1.055 153 S CB 0.121 63.414 63.200 0.153 0.000 0.868 153 S HN 0.846 nan 8.310 nan 0.000 0.506 154 W N 2.506 123.671 121.300 -0.225 0.000 2.781 154 W HA 0.616 5.276 4.660 -0.000 0.000 0.333 154 W C -0.315 175.958 176.519 -0.410 0.000 1.047 154 W CA -1.495 55.451 57.345 -0.665 0.000 1.236 154 W CB 0.727 29.968 29.460 -0.365 0.000 1.394 154 W HN 0.630 nan 8.180 nan 0.000 0.466 155 G N 6.248 114.743 108.800 -0.509 0.000 2.475 155 G HA2 0.389 4.349 3.960 0.001 0.000 0.322 155 G HA3 0.389 4.349 3.960 0.001 0.000 0.322 155 G C -1.300 173.397 174.900 -0.338 0.000 1.044 155 G CA -0.795 44.169 45.100 -0.228 0.000 1.047 155 G HN 0.642 nan 8.290 nan 0.000 0.436 156 L N 3.464 124.223 121.223 -0.772 0.000 2.562 156 L HA 0.480 4.821 4.340 0.001 0.000 0.271 156 L C 0.789 177.492 176.870 -0.279 0.000 1.167 156 L CA -0.315 54.156 54.840 -0.615 0.000 0.917 156 L CB 0.383 41.971 42.059 -0.784 0.000 1.187 156 L HN 0.470 nan 8.230 nan 0.000 0.482 157 A N 4.804 127.388 122.820 -0.394 0.000 2.798 157 A HA 0.250 4.570 4.320 0.001 0.000 0.316 157 A C 0.301 177.746 177.584 -0.231 0.000 1.506 157 A CA -0.567 51.211 52.037 -0.432 0.000 1.162 157 A CB -0.889 17.632 19.000 -0.798 0.000 1.138 157 A HN 0.831 nan 8.150 nan 0.000 0.532 158 N N 1.883 120.518 118.700 -0.109 0.000 2.301 158 N HA 0.199 4.939 4.740 0.001 0.000 0.267 158 N C 1.402 176.977 175.510 0.109 0.000 1.304 158 N CA 1.942 54.993 53.050 0.002 0.000 0.851 158 N CB 0.207 38.687 38.487 -0.011 0.000 1.070 158 N HN 1.137 nan 8.380 nan 0.000 0.483 159 G N 1.854 110.779 108.800 0.209 0.000 2.168 159 G HA2 -0.253 3.708 3.960 0.001 0.000 0.263 159 G HA3 -0.253 3.708 3.960 0.001 0.000 0.263 159 G C -0.324 174.615 174.900 0.065 0.000 0.977 159 G CA 0.268 45.485 45.100 0.196 0.000 0.659 159 G HN 0.645 nan 8.290 nan 0.000 0.533 160 Q N 0.236 120.067 119.800 0.053 0.000 2.274 160 Q HA 0.314 4.654 4.340 0.001 0.000 0.260 160 Q C 0.308 176.399 176.000 0.152 0.000 0.974 160 Q CA -0.706 55.125 55.803 0.046 0.000 0.876 160 Q CB 0.999 29.710 28.738 -0.044 0.000 1.297 160 Q HN 0.541 nan 8.270 nan 0.000 0.446 161 N N 0.410 119.199 118.700 0.149 0.000 2.407 161 N HA 0.186 4.927 4.740 0.001 0.000 0.250 161 N C -0.752 174.926 175.510 0.280 0.000 1.236 161 N CA 0.058 53.208 53.050 0.166 0.000 0.879 161 N CB 0.505 39.055 38.487 0.105 0.000 1.088 161 N HN 0.523 nan 8.380 nan 0.000 0.450 162 A N 2.349 125.258 122.820 0.148 0.000 2.304 162 A HA 0.259 4.579 4.320 0.001 0.000 0.314 162 A C -0.551 176.932 177.584 -0.169 0.000 1.187 162 A CA -0.641 51.362 52.037 -0.057 0.000 0.810 162 A CB 0.691 19.603 19.000 -0.147 0.000 1.183 162 A HN 0.661 nan 8.150 nan 0.000 0.487 163 E N 2.355 122.450 120.200 -0.174 0.000 2.081 163 E HA 0.425 4.776 4.350 0.001 0.000 0.281 163 E C -0.938 175.487 176.600 -0.291 0.000 0.986 163 E CA 0.001 56.292 56.400 -0.182 0.000 0.796 163 E CB 1.176 30.830 29.700 -0.076 0.000 1.085 163 E HN 0.637 nan 8.360 nan 0.000 0.398 164 I N 3.652 123.925 120.570 -0.495 0.000 2.460 164 I HA 0.329 4.500 4.170 0.001 0.000 0.298 164 I C -0.782 175.122 176.117 -0.354 0.000 0.989 164 I CA -1.002 59.955 61.300 -0.572 0.000 1.173 164 I CB 1.188 38.491 38.000 -1.160 0.000 1.338 164 I HN 0.295 nan 8.210 nan 0.000 0.456 165 L N 7.890 129.022 121.223 -0.152 0.000 2.406 165 L HA 0.629 4.969 4.340 0.001 0.000 0.272 165 L C -1.221 175.662 176.870 0.023 0.000 0.980 165 L CA -0.072 54.753 54.840 -0.026 0.000 0.831 165 L CB 1.364 43.424 42.059 0.001 0.000 1.253 165 L HN 0.404 nan 8.230 nan 0.000 0.406 166 I N 4.168 124.775 120.570 0.062 0.000 2.466 166 I HA 0.597 4.767 4.170 0.001 0.000 0.289 166 I C -0.417 175.713 176.117 0.022 0.000 1.026 166 I CA -0.425 60.934 61.300 0.100 0.000 1.078 166 I CB 2.290 40.417 38.000 0.212 0.000 1.249 166 I HN 0.703 nan 8.210 nan 0.000 0.429 167 T N 1.864 116.361 114.554 -0.095 0.000 2.900 167 T HA 0.556 4.907 4.350 0.001 0.000 0.295 167 T C -1.303 173.137 174.700 -0.432 0.000 1.044 167 T CA -0.813 61.118 62.100 -0.283 0.000 0.995 167 T CB 2.132 70.854 68.868 -0.244 0.000 1.072 167 T HN 0.398 nan 8.240 nan 0.000 0.473 168 Y N 2.411 122.170 120.300 -0.901 0.000 2.338 168 Y HA 0.572 5.123 4.550 0.001 0.000 0.333 168 Y C -0.815 174.750 175.900 -0.558 0.000 0.968 168 Y CA -1.278 56.300 58.100 -0.871 0.000 1.123 168 Y CB 1.626 39.164 38.460 -1.537 0.000 1.165 168 Y HN 0.821 nan 8.280 nan 0.000 0.452 169 N N 4.601 122.743 118.700 -0.930 0.000 2.527 169 N HA 0.299 5.040 4.740 0.001 0.000 0.236 169 N C 0.493 175.563 175.510 -0.734 0.000 0.999 169 N CA 0.517 53.190 53.050 -0.628 0.000 0.935 169 N CB 1.583 39.828 38.487 -0.404 0.000 1.132 169 N HN 0.904 nan 8.380 nan 0.000 0.511 170 A N 3.672 126.205 122.820 -0.479 0.000 1.978 170 A HA -0.127 4.193 4.320 0.001 0.000 0.220 170 A C 2.053 179.534 177.584 -0.173 0.000 1.170 170 A CA 1.945 53.842 52.037 -0.233 0.000 0.636 170 A CB -0.585 18.423 19.000 0.013 0.000 0.810 170 A HN 0.708 nan 8.150 nan 0.000 0.448 171 A N -0.541 122.177 122.820 -0.170 0.000 1.902 171 A HA -0.083 4.238 4.320 0.001 0.000 0.217 171 A C 2.286 179.795 177.584 -0.125 0.000 1.181 171 A CA 2.405 54.371 52.037 -0.117 0.000 0.623 171 A CB -0.952 17.985 19.000 -0.104 0.000 0.818 171 A HN 0.835 nan 8.150 nan 0.000 0.443 172 T N -5.452 108.993 114.554 -0.181 0.000 3.023 172 T HA 0.281 4.631 4.350 0.001 0.000 0.253 172 T C 0.667 175.267 174.700 -0.167 0.000 1.038 172 T CA 0.879 62.888 62.100 -0.152 0.000 0.962 172 T CB 0.036 68.815 68.868 -0.149 0.000 1.018 172 T HN 0.584 nan 8.240 nan 0.000 0.521 173 S N 0.080 115.623 115.700 -0.262 0.000 3.476 173 S HA -0.133 4.338 4.470 0.001 0.000 0.309 173 S C -0.179 174.313 174.600 -0.180 0.000 1.222 173 S CA 0.351 58.430 58.200 -0.201 0.000 0.922 173 S CB -1.898 61.304 63.200 0.003 0.000 1.023 173 S HN 0.660 nan 8.310 nan 0.000 0.591 174 L N 1.452 122.480 121.223 -0.325 0.000 2.289 174 L HA 0.711 5.051 4.340 0.001 0.000 0.285 174 L C -0.208 176.555 176.870 -0.178 0.000 1.049 174 L CA -0.130 54.605 54.840 -0.176 0.000 0.804 174 L CB 1.242 43.209 42.059 -0.152 0.000 1.195 174 L HN 0.397 nan 8.230 nan 0.000 0.428 175 L N 5.995 127.240 121.223 0.037 0.000 2.287 175 L HA 0.676 5.016 4.340 0.001 0.000 0.287 175 L C -1.259 175.634 176.870 0.038 0.000 1.022 175 L CA -0.521 54.381 54.840 0.104 0.000 0.814 175 L CB 1.461 43.669 42.059 0.247 0.000 1.217 175 L HN 0.425 nan 8.230 nan 0.000 0.420 176 V N 4.155 124.065 119.914 -0.007 0.000 2.604 176 V HA 0.832 4.952 4.120 0.001 0.000 0.305 176 V C -0.186 175.929 176.094 0.037 0.000 1.043 176 V CA -0.514 61.788 62.300 0.005 0.000 0.888 176 V CB 1.597 33.400 31.823 -0.034 0.000 0.995 176 V HN 0.848 nan 8.190 nan 0.000 0.429 177 A N 3.204 126.062 122.820 0.063 0.000 2.381 177 A HA 0.902 5.222 4.320 0.001 0.000 0.299 177 A C -0.295 177.342 177.584 0.089 0.000 1.049 177 A CA -0.370 51.727 52.037 0.100 0.000 0.715 177 A CB 1.807 20.889 19.000 0.138 0.000 1.222 177 A HN 1.105 nan 8.150 nan 0.000 0.428 178 S N 1.721 117.465 115.700 0.073 0.000 2.568 178 S HA 0.853 5.324 4.470 0.001 0.000 0.293 178 S C -0.898 173.716 174.600 0.023 0.000 1.089 178 S CA -0.689 57.546 58.200 0.059 0.000 0.945 178 S CB 1.600 64.814 63.200 0.024 0.000 1.077 178 S HN 1.394 nan 8.310 nan 0.000 0.485 179 L N 2.040 123.282 121.223 0.031 0.000 2.436 179 L HA 0.841 5.182 4.340 0.001 0.000 0.268 179 L C -1.872 174.984 176.870 -0.023 0.000 0.974 179 L CA -0.703 54.086 54.840 -0.085 0.000 0.826 179 L CB 1.849 43.789 42.059 -0.197 0.000 1.291 179 L HN 0.706 nan 8.230 nan 0.000 0.406 180 V N 3.233 123.080 119.914 -0.111 0.000 2.588 180 V HA 0.378 4.499 4.120 0.001 0.000 0.304 180 V C -1.013 175.047 176.094 -0.056 0.000 1.042 180 V CA -0.466 61.807 62.300 -0.044 0.000 0.877 180 V CB 1.893 33.700 31.823 -0.028 0.000 0.996 180 V HN 0.722 nan 8.190 nan 0.000 0.425 181 H N 6.285 125.439 119.070 0.140 0.000 2.683 181 H HA 0.272 4.829 4.556 0.000 0.000 0.270 181 H C -1.553 173.827 175.328 0.087 0.000 1.201 181 H CA -1.798 54.334 56.048 0.140 0.000 1.277 181 H CB 1.672 31.566 29.762 0.220 0.000 1.400 181 H HN 0.473 nan 8.280 nan 0.000 0.504 182 P HA -0.233 nan 4.420 nan 0.000 0.217 182 P C 1.584 178.939 177.300 0.092 0.000 1.148 182 P CA 1.326 64.486 63.100 0.100 0.000 0.828 182 P CB 0.410 32.151 31.700 0.069 0.000 0.783 183 S N -0.604 115.159 115.700 0.105 0.000 2.406 183 S HA -0.091 4.379 4.470 0.001 0.000 0.228 183 S C 2.191 176.827 174.600 0.060 0.000 1.020 183 S CA 1.272 59.512 58.200 0.066 0.000 0.965 183 S CB -1.116 62.113 63.200 0.049 0.000 0.798 183 S HN 0.214 nan 8.310 nan 0.000 0.488 184 R N 0.676 121.230 120.500 0.089 0.000 2.397 184 R HA 0.467 4.807 4.340 0.001 0.000 0.241 184 R C 1.229 177.579 176.300 0.083 0.000 0.914 184 R CA 0.403 56.549 56.100 0.077 0.000 1.071 184 R CB -0.916 29.433 30.300 0.082 0.000 1.116 184 R HN 0.555 nan 8.270 nan 0.000 0.524 185 R N 0.005 120.559 120.500 0.089 0.000 3.951 185 R HA -0.134 4.207 4.340 0.001 0.000 0.352 185 R C -0.020 176.304 176.300 0.040 0.000 1.178 185 R CA 1.100 57.234 56.100 0.057 0.000 0.949 185 R CB -2.926 27.394 30.300 0.033 0.000 1.452 185 R HN 0.680 nan 8.270 nan 0.000 0.540 186 T N -1.594 113.012 114.554 0.086 0.000 2.918 186 T HA 0.665 5.015 4.350 0.001 0.000 0.283 186 T C 0.260 174.904 174.700 -0.094 0.000 1.001 186 T CA -0.050 62.049 62.100 -0.001 0.000 1.041 186 T CB 2.175 71.132 68.868 0.147 0.000 1.028 186 T HN 0.257 nan 8.240 nan 0.000 0.511 187 S N 0.464 115.901 115.700 -0.438 0.000 2.541 187 S HA 0.709 5.180 4.470 0.001 0.000 0.271 187 S C -1.869 172.272 174.600 -0.765 0.000 1.133 187 S CA -1.016 56.956 58.200 -0.379 0.000 0.876 187 S CB 0.873 63.972 63.200 -0.169 0.000 1.105 187 S HN 0.797 nan 8.310 nan 0.000 0.470 188 Y N 0.478 120.815 120.300 0.061 0.000 2.588 188 Y HA 0.818 5.369 4.550 0.001 0.000 0.343 188 Y C -0.390 175.535 175.900 0.042 0.000 1.065 188 Y CA -1.107 57.038 58.100 0.076 0.000 1.038 188 Y CB 1.857 40.392 38.460 0.125 0.000 1.297 188 Y HN 0.937 nan 8.280 nan 0.000 0.467 189 I N 1.552 122.244 120.570 0.204 0.000 2.842 189 I HA 0.710 4.881 4.170 0.001 0.000 0.297 189 I C -1.912 174.270 176.117 0.109 0.000 1.380 189 I CA -0.942 60.430 61.300 0.119 0.000 1.018 189 I CB 2.021 40.060 38.000 0.064 0.000 1.311 189 I HN 0.459 nan 8.210 nan 0.000 0.439 190 V N 3.013 122.976 119.914 0.081 0.000 2.808 190 V HA 0.811 4.931 4.120 0.001 0.000 0.308 190 V C -0.683 175.442 176.094 0.052 0.000 1.099 190 V CA -0.576 61.765 62.300 0.069 0.000 0.920 190 V CB 1.415 33.278 31.823 0.066 0.000 1.014 190 V HN 0.772 nan 8.190 nan 0.000 0.425 191 S N 1.429 117.154 115.700 0.043 0.000 2.548 191 S HA 0.938 5.409 4.470 0.001 0.000 0.276 191 S C -1.009 173.610 174.600 0.033 0.000 1.129 191 S CA -0.584 57.635 58.200 0.031 0.000 0.931 191 S CB 2.653 65.859 63.200 0.010 0.000 1.068 191 S HN 1.107 nan 8.310 nan 0.000 0.480 192 E N 0.734 120.958 120.200 0.040 0.000 2.437 192 E HA 0.473 4.824 4.350 0.001 0.000 0.280 192 E C -1.471 175.160 176.600 0.052 0.000 1.044 192 E CA -0.691 55.734 56.400 0.042 0.000 0.826 192 E CB 1.691 31.424 29.700 0.054 0.000 1.358 192 E HN 0.711 nan 8.360 nan 0.000 0.459 193 R N 1.183 121.712 120.500 0.048 0.000 2.404 193 R HA 0.691 5.031 4.340 0.001 0.000 0.291 193 R C -1.228 175.136 176.300 0.107 0.000 1.025 193 R CA -0.542 55.595 56.100 0.062 0.000 0.991 193 R CB 0.939 31.257 30.300 0.031 0.000 1.053 193 R HN 0.305 nan 8.270 nan 0.000 0.479 194 V N 3.468 123.489 119.914 0.178 0.000 2.612 194 V HA 0.083 4.204 4.120 0.001 0.000 0.301 194 V C -0.923 175.286 176.094 0.191 0.000 1.059 194 V CA -0.870 61.538 62.300 0.180 0.000 0.886 194 V CB 1.732 33.677 31.823 0.204 0.000 1.007 194 V HN 0.768 nan 8.190 nan 0.000 0.426 195 D N 3.715 124.183 120.400 0.113 0.000 2.508 195 D HA 0.172 4.812 4.640 0.001 0.000 0.224 195 D C 0.989 177.319 176.300 0.051 0.000 1.171 195 D CA -0.122 53.926 54.000 0.081 0.000 1.006 195 D CB 0.646 41.469 40.800 0.038 0.000 1.073 195 D HN 0.427 nan 8.370 nan 0.000 0.513 196 I N 2.244 122.848 120.570 0.057 0.000 2.151 196 I HA -0.312 3.859 4.170 0.001 0.000 0.243 196 I C 2.442 178.507 176.117 -0.087 0.000 1.080 196 I CA 1.922 63.212 61.300 -0.016 0.000 1.339 196 I CB -0.390 37.545 38.000 -0.108 0.000 1.039 196 I HN 0.528 nan 8.210 nan 0.000 0.409 197 T N -2.091 112.295 114.554 -0.280 0.000 2.977 197 T HA -0.189 4.161 4.350 0.001 0.000 0.271 197 T C 1.761 176.261 174.700 -0.334 0.000 1.105 197 T CA 1.557 63.211 62.100 -0.743 0.000 1.116 197 T CB -0.660 67.751 68.868 -0.761 0.000 0.878 197 T HN 0.503 nan 8.240 nan 0.000 0.509 198 N N 0.438 119.066 118.700 -0.119 0.000 2.356 198 N HA -0.026 4.714 4.740 0.001 0.000 0.178 198 N C 1.188 176.733 175.510 0.059 0.000 1.075 198 N CA 0.374 53.414 53.050 -0.016 0.000 0.889 198 N CB 0.356 38.846 38.487 0.004 0.000 0.999 198 N HN 0.420 nan 8.380 nan 0.000 0.464 199 E N 0.096 120.338 120.200 0.071 0.000 2.431 199 E HA 0.248 4.599 4.350 0.001 0.000 0.200 199 E C 0.242 176.901 176.600 0.098 0.000 0.995 199 E CA 0.103 56.568 56.400 0.109 0.000 0.915 199 E CB 1.315 31.093 29.700 0.130 0.000 0.930 199 E HN 0.338 nan 8.360 nan 0.000 0.496 200 L N 1.319 122.617 121.223 0.124 0.000 2.359 200 L HA 0.440 4.781 4.340 0.001 0.000 0.256 200 L C -2.467 174.543 176.870 0.233 0.000 1.026 200 L CA -2.302 52.625 54.840 0.144 0.000 0.828 200 L CB 2.551 44.691 42.059 0.134 0.000 1.406 200 L HN -0.205 nan 8.230 nan 0.000 0.413 201 P HA 0.093 nan 4.420 nan 0.000 0.276 201 P C -0.001 177.250 177.300 -0.082 0.000 1.261 201 P CA -0.305 62.853 63.100 0.097 0.000 0.800 201 P CB 1.141 32.860 31.700 0.031 0.000 1.066 202 E N -0.235 119.783 120.200 -0.304 0.000 2.085 202 E HA -0.165 4.186 4.350 0.001 0.000 0.194 202 E C -0.198 176.014 176.600 -0.647 0.000 0.994 202 E CA 1.299 57.182 56.400 -0.861 0.000 0.801 202 E CB -0.128 29.292 29.700 -0.466 0.000 0.743 202 E HN 0.418 nan 8.360 nan 0.000 0.453 203 Y N -0.481 119.671 120.300 -0.248 0.000 2.393 203 Y HA 0.386 4.936 4.550 0.001 0.000 0.341 203 Y C -0.110 175.701 175.900 -0.148 0.000 0.988 203 Y CA -1.033 56.964 58.100 -0.171 0.000 1.078 203 Y CB 1.938 40.320 38.460 -0.130 0.000 1.203 203 Y HN -0.160 nan 8.280 nan 0.000 0.453 204 V N -1.381 118.524 119.914 -0.015 0.000 3.160 204 V HA 0.758 4.879 4.120 0.001 0.000 0.310 204 V C -0.599 175.430 176.094 -0.107 0.000 1.181 204 V CA -0.994 61.252 62.300 -0.090 0.000 1.047 204 V CB 1.999 33.742 31.823 -0.134 0.000 1.068 204 V HN 0.611 nan 8.190 nan 0.000 0.441 205 S N 2.170 117.754 115.700 -0.192 0.000 2.451 205 S HA 0.774 5.244 4.470 0.001 0.000 0.301 205 S C -0.238 174.282 174.600 -0.134 0.000 1.116 205 S CA -0.544 57.546 58.200 -0.182 0.000 1.093 205 S CB 0.974 63.921 63.200 -0.422 0.000 1.017 205 S HN 0.953 nan 8.310 nan 0.000 0.482 206 I N 0.207 120.801 120.570 0.039 0.000 2.525 206 I HA 1.029 5.199 4.170 0.001 0.000 0.301 206 I C 0.403 176.707 176.117 0.311 0.000 0.992 206 I CA -0.548 60.746 61.300 -0.010 0.000 1.162 206 I CB 1.528 39.454 38.000 -0.123 0.000 1.332 206 I HN 0.731 nan 8.210 nan 0.000 0.458 207 G N 3.844 112.534 108.800 -0.184 0.000 2.356 207 G HA2 0.431 4.391 3.960 0.001 0.000 0.281 207 G HA3 0.431 4.391 3.960 0.001 0.000 0.281 207 G C -1.857 172.358 174.900 -1.141 0.000 1.246 207 G CA -0.816 43.928 45.100 -0.592 0.000 0.889 207 G HN 0.566 nan 8.290 nan 0.000 0.486 208 F N 0.030 119.552 119.950 -0.714 0.000 2.561 208 F HA 0.849 5.377 4.527 0.000 0.000 0.321 208 F C 0.484 175.971 175.800 -0.521 0.000 1.065 208 F CA -0.844 56.824 58.000 -0.553 0.000 0.934 208 F CB 2.665 41.319 39.000 -0.577 0.000 1.215 208 F HN 0.500 nan 8.300 nan 0.000 0.471 209 S N 0.948 116.577 115.700 -0.119 0.000 2.548 209 S HA 0.905 5.376 4.470 0.001 0.000 0.276 209 S C -1.420 173.119 174.600 -0.102 0.000 1.129 209 S CA -0.314 57.806 58.200 -0.134 0.000 0.931 209 S CB 1.309 64.449 63.200 -0.099 0.000 1.068 209 S HN 1.037 nan 8.310 nan 0.000 0.480 210 A N 2.393 125.120 122.820 -0.155 0.000 2.572 210 A HA 0.935 5.256 4.320 0.001 0.000 0.295 210 A C -0.450 176.992 177.584 -0.236 0.000 1.072 210 A CA -0.533 51.330 52.037 -0.291 0.000 0.691 210 A CB 1.595 20.302 19.000 -0.488 0.000 1.291 210 A HN 1.204 nan 8.150 nan 0.000 0.404 211 T N -1.562 112.834 114.554 -0.264 0.000 2.843 211 T HA 0.849 5.199 4.350 0.001 0.000 0.302 211 T C -0.249 174.465 174.700 0.022 0.000 1.232 211 T CA -0.025 62.032 62.100 -0.072 0.000 1.009 211 T CB 1.415 70.289 68.868 0.009 0.000 1.254 211 T HN 1.759 nan 8.240 nan 0.000 0.504 212 T N -1.393 113.207 114.554 0.077 0.000 2.930 212 T HA 0.791 5.141 4.350 0.001 0.000 0.290 212 T C 0.824 175.545 174.700 0.036 0.000 1.052 212 T CA -0.422 61.744 62.100 0.109 0.000 1.017 212 T CB 1.218 70.150 68.868 0.108 0.000 1.137 212 T HN 1.130 nan 8.240 nan 0.000 0.511 213 G N -0.200 108.604 108.800 0.008 0.000 2.716 213 G HA2 0.421 4.381 3.960 0.001 0.000 0.251 213 G HA3 0.421 4.381 3.960 0.001 0.000 0.251 213 G C 0.495 175.375 174.900 -0.034 0.000 1.224 213 G CA -0.733 44.324 45.100 -0.072 0.000 0.891 213 G HN 0.807 nan 8.290 nan 0.000 0.561 214 L N -0.322 120.856 121.223 -0.076 0.000 2.575 214 L HA 0.175 4.516 4.340 0.001 0.000 0.228 214 L C 1.189 178.046 176.870 -0.022 0.000 1.075 214 L CA 0.123 54.941 54.840 -0.036 0.000 0.867 214 L CB 0.004 42.040 42.059 -0.037 0.000 1.097 214 L HN 0.277 nan 8.230 nan 0.000 0.485 215 S N -0.025 115.652 115.700 -0.039 0.000 2.617 215 S HA 0.103 4.573 4.470 0.001 0.000 0.269 215 S C 0.775 175.447 174.600 0.120 0.000 1.292 215 S CA -0.775 57.436 58.200 0.019 0.000 1.010 215 S CB 1.447 64.620 63.200 -0.045 0.000 0.944 215 S HN 0.126 nan 8.310 nan 0.000 0.536 216 E N 2.156 122.413 120.200 0.095 0.000 2.351 216 E HA -0.266 4.084 4.350 0.001 0.000 0.249 216 E C 1.716 178.351 176.600 0.059 0.000 1.062 216 E CA 2.220 58.663 56.400 0.072 0.000 1.066 216 E CB -1.032 28.704 29.700 0.059 0.000 0.955 216 E HN 0.867 nan 8.360 nan 0.000 0.504 217 G N -0.856 107.974 108.800 0.051 0.000 3.337 217 G HA2 0.078 4.038 3.960 0.001 0.000 0.246 217 G HA3 0.078 4.038 3.960 0.001 0.000 0.246 217 G C -0.258 174.508 174.900 -0.223 0.000 1.131 217 G CA -0.407 44.633 45.100 -0.100 0.000 0.773 217 G HN 0.096 nan 8.290 nan 0.000 0.544 218 Y N 1.699 121.952 120.300 -0.078 0.000 2.568 218 Y HA 0.492 5.041 4.550 -0.001 0.000 0.338 218 Y C 0.863 176.707 175.900 -0.094 0.000 1.245 218 Y CA -0.010 58.026 58.100 -0.106 0.000 1.667 218 Y CB 0.341 38.681 38.460 -0.200 0.000 1.568 218 Y HN 0.016 nan 8.280 nan 0.000 0.471 219 T N 1.932 116.460 114.554 -0.043 0.000 2.769 219 T HA 0.640 4.990 4.350 0.001 0.000 0.306 219 T C -1.616 173.023 174.700 -0.103 0.000 1.400 219 T CA -0.704 61.381 62.100 -0.026 0.000 1.007 219 T CB 1.703 70.557 68.868 -0.023 0.000 1.392 219 T HN 0.634 nan 8.240 nan 0.000 0.500 220 E N -0.216 119.915 120.200 -0.115 0.000 2.417 220 E HA 0.445 4.795 4.350 0.001 0.000 0.280 220 E C -1.225 175.189 176.600 -0.311 0.000 1.112 220 E CA -1.072 55.180 56.400 -0.247 0.000 0.863 220 E CB 0.569 30.104 29.700 -0.275 0.000 1.346 220 E HN 0.734 nan 8.360 nan 0.000 0.443 221 T N -1.087 113.304 114.554 -0.271 0.000 2.874 221 T HA 0.398 4.748 4.350 0.001 0.000 0.281 221 T C -0.212 174.200 174.700 -0.481 0.000 0.994 221 T CA -0.509 61.464 62.100 -0.212 0.000 1.015 221 T CB 0.658 69.519 68.868 -0.012 0.000 1.028 221 T HN 0.512 nan 8.240 nan 0.000 0.523 222 H N 1.373 120.443 119.070 0.000 0.000 2.651 222 H HA 0.319 4.875 4.556 -0.000 0.000 0.252 222 H C -1.122 174.139 175.328 -0.111 0.000 1.365 222 H CA -0.655 55.377 56.048 -0.026 0.000 1.539 222 H CB 0.488 30.233 29.762 -0.028 0.000 1.621 222 H HN 0.659 nan 8.280 nan 0.000 0.526 223 D N 1.950 122.326 120.400 -0.041 0.000 2.185 223 D HA 0.299 4.939 4.640 0.001 0.000 0.247 223 D C 0.249 176.431 176.300 -0.197 0.000 1.027 223 D CA -0.603 53.314 54.000 -0.139 0.000 0.861 223 D CB 3.336 44.078 40.800 -0.096 0.000 1.202 223 D HN 0.080 nan 8.370 nan 0.000 0.453 224 V N 2.873 122.563 119.914 -0.375 0.000 2.417 224 V HA 0.206 4.327 4.120 0.001 0.000 0.291 224 V C 1.243 177.198 176.094 -0.232 0.000 1.024 224 V CA -0.525 61.534 62.300 -0.401 0.000 0.861 224 V CB 1.690 32.972 31.823 -0.902 0.000 0.985 224 V HN 0.459 nan 8.190 nan 0.000 0.436 225 L N 2.915 124.174 121.223 0.060 0.000 2.408 225 L HA 0.282 4.622 4.340 0.001 0.000 0.215 225 L C 0.822 177.982 176.870 0.483 0.000 1.081 225 L CA 0.479 55.447 54.840 0.214 0.000 0.840 225 L CB 0.292 42.436 42.059 0.141 0.000 1.002 225 L HN 0.802 nan 8.230 nan 0.000 0.468 226 S N -2.220 113.808 115.700 0.546 0.000 2.565 226 S HA 0.562 5.032 4.470 0.001 0.000 0.269 226 S C -2.115 172.931 174.600 0.743 0.000 1.153 226 S CA -0.698 57.830 58.200 0.546 0.000 0.835 226 S CB 2.504 65.903 63.200 0.332 0.000 1.122 226 S HN 0.164 nan 8.310 nan 0.000 0.462 227 W N 1.217 122.794 121.300 0.462 0.000 3.615 227 W HA 0.712 5.373 4.660 0.001 0.000 0.319 227 W C -1.707 175.122 176.519 0.516 0.000 1.172 227 W CA -0.315 57.403 57.345 0.622 0.000 1.240 227 W CB 1.510 31.503 29.460 0.889 0.000 1.313 227 W HN 0.857 nan 8.180 nan 0.000 0.487 228 S N 4.757 120.704 115.700 0.412 0.000 2.568 228 S HA 0.851 5.321 4.470 0.001 0.000 0.293 228 S C -1.853 172.637 174.600 -0.183 0.000 1.089 228 S CA -0.496 57.684 58.200 -0.033 0.000 0.945 228 S CB 2.001 65.197 63.200 -0.005 0.000 1.077 228 S HN 0.344 nan 8.310 nan 0.000 0.485 229 F N 1.134 120.602 119.950 -0.803 0.000 2.628 229 F HA 0.697 5.225 4.527 0.001 0.000 0.309 229 F C -1.389 174.117 175.800 -0.491 0.000 1.108 229 F CA -0.286 57.292 58.000 -0.703 0.000 0.971 229 F CB 1.099 39.339 39.000 -1.267 0.000 1.279 229 F HN 0.716 nan 8.300 nan 0.000 0.441 230 A N 3.422 125.616 122.820 -1.044 0.000 2.455 230 A HA 0.766 5.086 4.320 0.001 0.000 0.300 230 A C -1.529 175.610 177.584 -0.743 0.000 1.040 230 A CA -0.498 51.175 52.037 -0.607 0.000 0.697 230 A CB 1.860 20.725 19.000 -0.226 0.000 1.265 230 A HN 0.828 nan 8.150 nan 0.000 0.407 231 S N 0.669 116.185 115.700 -0.306 0.000 2.549 231 S HA 0.743 5.214 4.470 0.001 0.000 0.280 231 S C -1.114 173.500 174.600 0.023 0.000 1.109 231 S CA -0.557 57.608 58.200 -0.058 0.000 0.905 231 S CB 1.374 64.684 63.200 0.182 0.000 1.081 231 S HN 0.753 nan 8.310 nan 0.000 0.477 232 K N 3.559 124.000 120.400 0.067 0.000 2.613 232 K HA 0.504 4.824 4.320 0.001 0.000 0.248 232 K C -2.008 174.641 176.600 0.082 0.000 0.959 232 K CA -0.644 55.674 56.287 0.051 0.000 0.855 232 K CB 1.170 33.677 32.500 0.011 0.000 1.143 232 K HN 0.504 nan 8.250 nan 0.000 0.437 233 L N 6.688 127.955 121.223 0.074 0.000 2.294 233 L HA 0.516 4.857 4.340 0.001 0.000 0.283 233 L C -2.509 174.394 176.870 0.055 0.000 1.015 233 L CA -1.842 53.043 54.840 0.076 0.000 0.831 233 L CB 1.130 43.227 42.059 0.063 0.000 1.217 233 L HN 0.525 nan 8.230 nan 0.000 0.420 243 D N 5.075 125.434 120.400 -0.069 0.000 2.385 243 D HA 0.174 4.814 4.640 0.001 0.000 0.260 243 D C 1.340 177.632 176.300 -0.013 0.000 1.326 243 D CA -0.087 53.890 54.000 -0.039 0.000 1.023 243 D CB 0.458 41.247 40.800 -0.018 0.000 1.083 243 D HN 0.430 nan 8.370 nan 0.000 0.517 244 I N 3.078 123.629 120.570 -0.031 0.000 2.315 244 I HA -0.189 3.981 4.170 0.001 0.000 0.248 244 I C 2.346 178.523 176.117 0.099 0.000 1.117 244 I CA 0.781 62.097 61.300 0.027 0.000 1.404 244 I CB -1.699 36.285 38.000 -0.028 0.000 1.071 244 I HN 0.473 nan 8.210 nan 0.000 0.419 245 A N 0.350 123.194 122.820 0.040 0.000 1.927 245 A HA -0.276 4.045 4.320 0.001 0.000 0.220 245 A C 2.633 180.238 177.584 0.035 0.000 1.185 245 A CA 2.603 54.659 52.037 0.031 0.000 0.639 245 A CB -0.813 18.192 19.000 0.009 0.000 0.820 245 A HN 0.437 nan 8.150 nan 0.000 0.451 246 S N -2.836 112.889 115.700 0.043 0.000 2.486 246 S HA 0.010 4.480 4.470 0.001 0.000 0.220 246 S C 1.650 176.273 174.600 0.039 0.000 1.011 246 S CA 0.705 58.921 58.200 0.027 0.000 0.921 246 S CB -0.463 62.748 63.200 0.018 0.000 0.785 246 S HN 0.643 nan 8.310 nan 0.000 0.517 247 Y N 2.683 122.954 120.300 -0.050 0.000 2.036 247 Y HA -0.143 4.407 4.550 0.000 0.000 0.273 247 Y C 1.791 177.661 175.900 -0.051 0.000 1.135 247 Y CA 1.983 60.046 58.100 -0.062 0.000 1.106 247 Y CB -0.836 37.579 38.460 -0.075 0.000 0.976 247 Y HN 0.197 nan 8.280 nan 0.000 0.483 248 L N -0.540 120.614 121.223 -0.114 0.000 1.991 248 L HA -0.343 3.997 4.340 0.001 0.000 0.221 248 L C 2.418 179.175 176.870 -0.188 0.000 1.079 248 L CA 1.924 56.642 54.840 -0.203 0.000 0.778 248 L CB -1.263 40.805 42.059 0.015 0.000 0.893 248 L HN 0.235 nan 8.230 nan 0.000 0.437 249 V N 0.027 119.884 119.914 -0.096 0.000 2.231 249 V HA -0.348 3.773 4.120 0.001 0.000 0.248 249 V C 2.855 178.889 176.094 -0.100 0.000 1.054 249 V CA 2.681 64.936 62.300 -0.075 0.000 1.015 249 V CB -1.090 30.709 31.823 -0.041 0.000 0.638 249 V HN 0.620 nan 8.190 nan 0.000 0.444 250 R N -0.163 120.268 120.500 -0.115 0.000 2.363 250 R HA 0.134 4.474 4.340 0.001 0.000 0.236 250 R C 1.179 177.376 176.300 -0.172 0.000 0.966 250 R CA 1.006 57.038 56.100 -0.112 0.000 1.100 250 R CB -0.959 29.294 30.300 -0.079 0.000 1.125 250 R HN 0.743 nan 8.270 nan 0.000 0.514 251 N N -2.532 116.011 118.700 -0.260 0.000 2.121 251 N HA 0.001 4.742 4.740 0.001 0.000 0.254 251 N C 0.975 176.326 175.510 -0.266 0.000 1.140 251 N CA 1.068 53.924 53.050 -0.324 0.000 0.785 251 N CB 0.726 38.867 38.487 -0.577 0.000 1.564 251 N HN 0.132 nan 8.380 nan 0.000 0.536 252 V N 1.042 120.795 119.914 -0.269 0.000 3.151 252 V HA 0.391 4.511 4.120 0.001 0.000 0.241 252 V C 0.743 176.799 176.094 -0.064 0.000 1.173 252 V CA 0.233 62.455 62.300 -0.131 0.000 1.154 252 V CB 0.490 32.246 31.823 -0.111 0.000 0.898 252 V HN -0.032 nan 8.190 nan 0.000 0.473 253 L N 0.000 121.177 121.223 -0.076 0.000 2.949 253 L HA 0.000 4.340 4.340 0.001 0.000 0.249 253 L CA 0.000 54.816 54.840 -0.039 0.000 0.813 253 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502