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 1o73_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSGLAKYLPG ATNLLSKSGE VSLGSLVGKT VFLYFSASWC PPCRGFTPVL DATA SEQUENCE AEFYEKHHVA KNFEVVLISW DENESDFHDY YGKMPWLALP FDQRSTVSEL DATA SEQUENCE GKTFGVESIP TLITINADTG AIIGTQARTR VIEDPDGANF PWPN 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 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N -0.011 115.700 115.700 0.018 0.000 2.565 2 S HA 0.522 4.980 4.470 -0.020 0.000 0.276 2 S C 1.128 175.743 174.600 0.024 0.000 1.326 2 S CA 0.380 58.599 58.200 0.030 0.000 1.045 2 S CB 0.969 64.195 63.200 0.043 0.000 0.918 2 S HN 0.937 nan 8.310 nan 0.000 0.505 3 G N 3.844 112.668 108.800 0.039 0.000 2.408 3 G HA2 -0.090 3.858 3.960 -0.020 0.000 0.217 3 G HA3 -0.090 3.858 3.960 -0.020 0.000 0.217 3 G C 1.215 176.151 174.900 0.059 0.000 1.150 3 G CA 0.487 45.609 45.100 0.037 0.000 0.776 3 G HN 0.727 nan 8.290 nan 0.000 0.542 4 L N 0.761 122.057 121.223 0.122 0.000 2.265 4 L HA -0.057 4.271 4.340 -0.020 0.000 0.215 4 L C 3.191 180.137 176.870 0.127 0.000 1.117 4 L CA 0.649 55.609 54.840 0.201 0.000 0.782 4 L CB -0.258 41.903 42.059 0.169 0.000 0.914 4 L HN 0.308 nan 8.230 nan 0.000 0.441 5 A N -0.690 122.154 122.820 0.040 0.000 2.172 5 A HA -0.156 4.152 4.320 -0.020 0.000 0.216 5 A C 2.271 179.812 177.584 -0.073 0.000 1.154 5 A CA 0.992 53.032 52.037 0.005 0.000 0.701 5 A CB -0.272 18.726 19.000 -0.002 0.000 0.789 5 A HN 0.128 nan 8.150 nan 0.000 0.465 6 K N -1.469 118.805 120.400 -0.211 0.000 2.525 6 K HA -0.010 4.299 4.320 -0.020 0.000 0.192 6 K C 0.175 176.408 176.600 -0.612 0.000 1.029 6 K CA 0.783 56.798 56.287 -0.453 0.000 1.029 6 K CB -0.064 32.054 32.500 -0.638 0.000 0.814 6 K HN 0.639 nan 8.250 nan 0.000 0.503 7 Y N -1.330 119.011 120.300 0.068 0.000 2.820 7 Y HA 0.242 4.782 4.550 -0.017 0.000 0.261 7 Y C 0.770 176.715 175.900 0.076 0.000 1.123 7 Y CA -0.432 57.720 58.100 0.087 0.000 1.217 7 Y CB 0.398 38.968 38.460 0.183 0.000 1.432 7 Y HN -0.258 nan 8.280 nan 0.000 0.461 8 L N 1.843 123.201 121.223 0.225 0.000 2.352 8 L HA 0.490 4.818 4.340 -0.020 0.000 0.269 8 L C -2.415 174.502 176.870 0.079 0.000 1.034 8 L CA -2.149 52.773 54.840 0.137 0.000 0.806 8 L CB 0.701 42.837 42.059 0.128 0.000 1.244 8 L HN -0.234 nan 8.230 nan 0.000 0.447 9 P HA -0.008 nan 4.420 nan 0.000 0.264 9 P C 0.616 177.938 177.300 0.036 0.000 1.193 9 P CA 0.187 63.308 63.100 0.035 0.000 0.763 9 P CB 0.839 32.555 31.700 0.026 0.000 0.810 10 G N 3.413 112.229 108.800 0.026 0.000 2.514 10 G HA2 -0.264 3.684 3.960 -0.020 0.000 0.217 10 G HA3 -0.264 3.684 3.960 -0.020 0.000 0.217 10 G C 1.052 175.970 174.900 0.029 0.000 1.198 10 G CA 0.779 45.894 45.100 0.025 0.000 0.780 10 G HN 0.605 nan 8.290 nan 0.000 0.565 11 A N -0.173 122.662 122.820 0.026 0.000 2.412 11 A HA 0.513 4.821 4.320 -0.020 0.000 0.253 11 A C 0.780 178.384 177.584 0.033 0.000 1.334 11 A CA 0.125 52.179 52.037 0.028 0.000 0.929 11 A CB -0.267 18.747 19.000 0.023 0.000 0.983 11 A HN 0.178 nan 8.150 nan 0.000 0.508 12 T N 1.853 116.430 114.554 0.038 0.000 2.744 12 T HA 0.250 4.588 4.350 -0.020 0.000 0.291 12 T C -0.193 174.539 174.700 0.052 0.000 0.957 12 T CA -0.445 61.681 62.100 0.042 0.000 1.002 12 T CB 0.016 68.908 68.868 0.040 0.000 0.919 12 T HN 0.410 nan 8.240 nan 0.000 0.468 13 N N 4.297 123.031 118.700 0.057 0.000 2.455 13 N HA 0.340 5.068 4.740 -0.020 0.000 0.280 13 N C -0.174 175.381 175.510 0.076 0.000 1.055 13 N CA -0.356 52.734 53.050 0.067 0.000 0.961 13 N CB 1.239 39.768 38.487 0.069 0.000 1.121 13 N HN 0.527 nan 8.380 nan 0.000 0.476 14 L N 1.824 123.097 121.223 0.084 0.000 2.418 14 L HA 0.364 4.692 4.340 -0.020 0.000 0.265 14 L C 0.735 177.671 176.870 0.110 0.000 1.143 14 L CA -0.671 54.222 54.840 0.088 0.000 0.809 14 L CB 0.587 42.703 42.059 0.095 0.000 1.124 14 L HN 0.221 nan 8.230 nan 0.000 0.456 15 L N 1.027 122.314 121.223 0.107 0.000 2.439 15 L HA 0.469 4.797 4.340 -0.020 0.000 0.261 15 L C 0.311 177.328 176.870 0.245 0.000 1.153 15 L CA 0.168 55.108 54.840 0.166 0.000 0.808 15 L CB 1.454 43.608 42.059 0.158 0.000 1.126 15 L HN 0.655 nan 8.230 nan 0.000 0.460 16 S N -0.778 115.105 115.700 0.305 0.000 2.615 16 S HA 0.269 4.727 4.470 -0.020 0.000 0.268 16 S C 0.006 174.709 174.600 0.170 0.000 1.146 16 S CA -0.798 57.576 58.200 0.290 0.000 0.818 16 S CB 1.461 64.778 63.200 0.195 0.000 1.111 16 S HN 0.567 nan 8.310 nan 0.000 0.465 17 K N 1.221 121.654 120.400 0.055 0.000 2.217 17 K HA 0.069 4.377 4.320 -0.020 0.000 0.202 17 K C 1.168 177.773 176.600 0.007 0.000 1.051 17 K CA 1.166 57.435 56.287 -0.030 0.000 0.952 17 K CB -0.689 31.744 32.500 -0.112 0.000 0.736 17 K HN 0.652 nan 8.250 nan 0.000 0.453 18 S N -0.058 115.664 115.700 0.037 0.000 2.449 18 S HA 0.515 4.973 4.470 -0.020 0.000 0.237 18 S C 0.438 175.071 174.600 0.055 0.000 1.214 18 S CA -0.185 58.037 58.200 0.037 0.000 1.226 18 S CB 0.065 63.285 63.200 0.034 0.000 0.904 18 S HN 0.497 nan 8.310 nan 0.000 0.490 19 G N 1.250 110.090 108.800 0.066 0.000 2.730 19 G HA2 -0.117 3.831 3.960 -0.020 0.000 0.686 19 G HA3 -0.117 3.831 3.960 -0.020 0.000 0.686 19 G C -0.949 174.008 174.900 0.095 0.000 1.343 19 G CA -1.087 44.057 45.100 0.074 0.000 0.826 19 G HN 0.523 nan 8.290 nan 0.000 0.582 20 E N -0.501 119.754 120.200 0.092 0.000 2.324 20 E HA 0.369 4.707 4.350 -0.020 0.000 0.271 20 E C 0.922 177.575 176.600 0.088 0.000 1.028 20 E CA -0.043 56.416 56.400 0.099 0.000 0.890 20 E CB 1.537 31.292 29.700 0.091 0.000 1.004 20 E HN 1.133 nan 8.360 nan 0.000 0.431 21 V N 0.666 120.639 119.914 0.098 0.000 2.612 21 V HA 0.518 4.626 4.120 -0.020 0.000 0.301 21 V C 0.230 176.374 176.094 0.083 0.000 1.046 21 V CA -0.821 61.533 62.300 0.090 0.000 0.946 21 V CB 1.692 33.578 31.823 0.105 0.000 1.003 21 V HN 0.688 nan 8.190 nan 0.000 0.459 22 S N 4.161 119.904 115.700 0.072 0.000 2.669 22 S HA 0.455 4.913 4.470 -0.020 0.000 0.270 22 S C 0.935 175.578 174.600 0.072 0.000 1.225 22 S CA -0.658 57.582 58.200 0.066 0.000 0.991 22 S CB 1.070 64.302 63.200 0.054 0.000 0.987 22 S HN 0.799 nan 8.310 nan 0.000 0.552 23 L N 1.109 122.373 121.223 0.069 0.000 2.083 23 L HA 0.022 4.351 4.340 -0.020 0.000 0.209 23 L C 2.829 179.741 176.870 0.070 0.000 1.083 23 L CA 1.499 56.384 54.840 0.075 0.000 0.752 23 L CB -1.413 40.689 42.059 0.071 0.000 0.899 23 L HN 0.998 nan 8.230 nan 0.000 0.433 24 G N -0.001 108.833 108.800 0.057 0.000 2.450 24 G HA2 -0.289 3.659 3.960 -0.020 0.000 0.220 24 G HA3 -0.289 3.659 3.960 -0.020 0.000 0.220 24 G C 1.734 176.666 174.900 0.054 0.000 1.130 24 G CA 0.993 46.123 45.100 0.051 0.000 0.760 24 G HN 0.522 nan 8.290 nan 0.000 0.557 25 S N 0.193 115.929 115.700 0.059 0.000 2.500 25 S HA 0.080 4.538 4.470 -0.020 0.000 0.239 25 S C 1.942 176.584 174.600 0.070 0.000 0.989 25 S CA 0.595 58.831 58.200 0.061 0.000 0.951 25 S CB -0.227 63.012 63.200 0.066 0.000 0.759 25 S HN 0.296 nan 8.310 nan 0.000 0.523 26 L N 1.545 122.815 121.223 0.079 0.000 2.592 26 L HA 0.349 4.677 4.340 -0.020 0.000 0.227 26 L C 0.963 177.879 176.870 0.077 0.000 1.127 26 L CA -0.364 54.530 54.840 0.090 0.000 0.884 26 L CB -0.005 42.118 42.059 0.108 0.000 1.065 26 L HN 0.225 nan 8.230 nan 0.000 0.457 27 V N 1.526 121.477 119.914 0.062 0.000 2.681 27 V HA 0.083 4.191 4.120 -0.020 0.000 0.306 27 V C 1.439 177.563 176.094 0.050 0.000 1.077 27 V CA 1.486 63.817 62.300 0.052 0.000 1.224 27 V CB 0.426 32.273 31.823 0.041 0.000 0.879 27 V HN 0.709 nan 8.190 nan 0.000 0.494 28 G N 4.506 113.335 108.800 0.048 0.000 2.253 28 G HA2 -0.253 3.695 3.960 -0.020 0.000 0.251 28 G HA3 -0.253 3.695 3.960 -0.020 0.000 0.251 28 G C 0.375 175.312 174.900 0.061 0.000 0.998 28 G CA 0.527 45.654 45.100 0.045 0.000 0.621 28 G HN 0.779 nan 8.290 nan 0.000 0.524 29 K N 0.504 120.951 120.400 0.078 0.000 2.090 29 K HA 0.575 4.883 4.320 -0.020 0.000 0.250 29 K C -0.171 176.494 176.600 0.108 0.000 1.004 29 K CA -0.141 56.214 56.287 0.114 0.000 0.919 29 K CB 0.838 33.420 32.500 0.135 0.000 1.045 29 K HN 0.059 nan 8.250 nan 0.000 0.471 30 T N 1.297 115.946 114.554 0.158 0.000 2.767 30 T HA 0.296 4.634 4.350 -0.020 0.000 0.288 30 T C -0.658 174.055 174.700 0.022 0.000 0.963 30 T CA -0.593 61.531 62.100 0.038 0.000 1.019 30 T CB 0.875 69.765 68.868 0.037 0.000 0.923 30 T HN 0.119 nan 8.240 nan 0.000 0.468 31 V N 4.549 124.412 119.914 -0.085 0.000 2.459 31 V HA 0.518 4.626 4.120 -0.020 0.000 0.295 31 V C -0.831 175.166 176.094 -0.161 0.000 1.029 31 V CA -0.856 61.433 62.300 -0.019 0.000 0.874 31 V CB 1.295 33.160 31.823 0.069 0.000 0.985 31 V HN 0.755 nan 8.190 nan 0.000 0.438 32 F N 4.668 124.684 119.950 0.110 0.000 2.404 32 F HA 0.540 5.070 4.527 0.005 0.000 0.354 32 F C 0.179 175.968 175.800 -0.019 0.000 1.122 32 F CA -0.615 57.405 58.000 0.033 0.000 1.080 32 F CB 1.289 40.307 39.000 0.029 0.000 1.131 32 F HN 0.177 nan 8.300 nan 0.000 0.471 33 L N 4.897 126.206 121.223 0.144 0.000 2.260 33 L HA 0.209 4.537 4.340 -0.020 0.000 0.289 33 L C -0.928 176.021 176.870 0.131 0.000 1.057 33 L CA -0.764 54.093 54.840 0.029 0.000 0.811 33 L CB 0.467 42.518 42.059 -0.013 0.000 1.184 33 L HN 0.496 nan 8.230 nan 0.000 0.429 34 Y N 4.719 124.913 120.300 -0.177 0.000 2.385 34 Y HA 0.371 4.916 4.550 -0.008 0.000 0.341 34 Y C -0.754 175.050 175.900 -0.161 0.000 0.965 34 Y CA -1.505 56.521 58.100 -0.123 0.000 1.180 34 Y CB 0.491 38.777 38.460 -0.291 0.000 1.139 34 Y HN 0.261 nan 8.280 nan 0.000 0.502 35 F N 4.601 124.353 119.950 -0.329 0.000 2.368 35 F HA 0.456 4.968 4.527 -0.025 0.000 0.362 35 F C 0.638 175.939 175.800 -0.830 0.000 1.137 35 F CA 0.034 57.697 58.000 -0.562 0.000 1.161 35 F CB 0.733 39.398 39.000 -0.559 0.000 1.265 35 F HN 0.429 nan 8.300 nan 0.000 0.530 36 S N 1.922 117.240 115.700 -0.635 0.000 2.880 36 S HA 0.970 5.429 4.470 -0.020 0.000 0.308 36 S C -1.268 173.275 174.600 -0.094 0.000 1.195 36 S CA -0.063 57.865 58.200 -0.453 0.000 0.866 36 S CB 1.554 64.367 63.200 -0.645 0.000 1.254 36 S HN 0.858 nan 8.310 nan 0.000 0.571 37 A N 0.451 123.230 122.820 -0.067 0.000 2.522 37 A HA 0.662 4.970 4.320 -0.020 0.000 0.291 37 A C -0.882 176.153 177.584 -0.914 0.000 1.039 37 A CA -0.579 51.305 52.037 -0.256 0.000 0.643 37 A CB 0.504 19.540 19.000 0.060 0.000 1.310 37 A HN 0.817 nan 8.150 nan 0.000 0.436 38 S N -0.978 114.119 115.700 -1.005 0.000 2.614 38 S HA 0.479 4.937 4.470 -0.020 0.000 0.265 38 S C -0.302 174.014 174.600 -0.473 0.000 1.303 38 S CA 0.684 58.237 58.200 -1.079 0.000 1.000 38 S CB -0.265 62.289 63.200 -1.076 0.000 0.935 38 S HN 1.374 nan 8.310 nan 0.000 0.551 39 W N -1.384 119.828 121.300 -0.148 0.000 4.034 39 W HA -0.215 4.435 4.660 -0.017 0.000 0.345 39 W C 0.103 176.606 176.519 -0.028 0.000 1.308 39 W CA -0.369 56.943 57.345 -0.054 0.000 0.740 39 W CB -1.813 27.630 29.460 -0.028 0.000 2.404 39 W HN 0.657 nan 8.180 nan 0.000 1.353 40 C N 0.059 119.409 119.300 0.082 0.000 2.386 40 C HA 0.406 4.854 4.460 -0.020 0.000 0.318 40 C C 0.060 175.097 174.990 0.079 0.000 1.128 40 C CA -2.143 56.927 59.018 0.087 0.000 1.438 40 C CB 0.515 28.283 27.740 0.047 0.000 1.987 40 C HN -0.004 nan 8.230 nan 0.000 0.426 41 P HA -0.163 nan 4.420 nan 0.000 0.216 41 P C -1.290 176.062 177.300 0.088 0.000 1.167 41 P CA 2.668 65.821 63.100 0.088 0.000 0.914 41 P CB -0.634 31.115 31.700 0.082 0.000 0.793 42 P HA -0.062 nan 4.420 nan 0.000 0.223 42 P C 0.970 178.358 177.300 0.147 0.000 1.151 42 P CA 1.093 64.247 63.100 0.090 0.000 0.787 42 P CB -0.545 31.186 31.700 0.051 0.000 0.788 43 C N 0.280 119.669 119.300 0.147 0.000 2.446 43 C HA -0.006 4.442 4.460 -0.020 0.000 0.277 43 C C 2.894 178.050 174.990 0.277 0.000 1.275 43 C CA 0.492 59.654 59.018 0.240 0.000 1.727 43 C CB -1.388 26.452 27.740 0.166 0.000 2.010 43 C HN 0.280 nan 8.230 nan 0.000 0.486 44 R N 0.588 121.196 120.500 0.180 0.000 2.105 44 R HA -0.107 4.221 4.340 -0.020 0.000 0.239 44 R C 2.379 178.762 176.300 0.139 0.000 1.135 44 R CA 1.735 57.924 56.100 0.149 0.000 0.967 44 R CB -0.791 29.563 30.300 0.091 0.000 0.861 44 R HN 0.653 nan 8.270 nan 0.000 0.442 45 G N -0.221 108.668 108.800 0.148 0.000 2.464 45 G HA2 -0.226 3.722 3.960 -0.020 0.000 0.217 45 G HA3 -0.226 3.722 3.960 -0.020 0.000 0.217 45 G C 1.120 176.122 174.900 0.170 0.000 1.138 45 G CA -0.040 45.138 45.100 0.131 0.000 0.793 45 G HN 0.239 nan 8.290 nan 0.000 0.539 46 F N 1.760 121.757 119.950 0.078 0.000 2.317 46 F HA 0.121 4.594 4.527 -0.090 0.000 0.293 46 F C 2.719 178.561 175.800 0.070 0.000 1.085 46 F CA 1.416 59.452 58.000 0.060 0.000 1.390 46 F CB -0.269 38.775 39.000 0.073 0.000 1.077 46 F HN 0.055 nan 8.300 nan 0.000 0.517 47 T N 2.012 116.647 114.554 0.134 0.000 2.699 47 T HA -0.149 4.189 4.350 -0.020 0.000 0.268 47 T C -0.627 174.040 174.700 -0.056 0.000 1.036 47 T CA 2.073 64.231 62.100 0.096 0.000 1.147 47 T CB -1.340 67.707 68.868 0.299 0.000 0.862 47 T HN 0.201 nan 8.240 nan 0.000 0.446 48 P HA 0.024 nan 4.420 nan 0.000 0.216 48 P C 1.800 179.037 177.300 -0.105 0.000 1.153 48 P CA 0.306 63.364 63.100 -0.069 0.000 0.844 48 P CB -0.201 31.477 31.700 -0.038 0.000 0.787 49 V N -0.322 119.479 119.914 -0.188 0.000 2.490 49 V HA -0.182 3.926 4.120 -0.020 0.000 0.250 49 V C 2.027 177.978 176.094 -0.239 0.000 1.061 49 V CA 1.547 63.731 62.300 -0.194 0.000 1.064 49 V CB -1.044 30.646 31.823 -0.222 0.000 0.670 49 V HN -0.038 nan 8.190 nan 0.000 0.461 50 L N 1.009 121.937 121.223 -0.492 0.000 2.072 50 L HA 0.123 4.451 4.340 -0.020 0.000 0.205 50 L C 2.519 179.459 176.870 0.117 0.000 1.079 50 L CA 2.514 57.134 54.840 -0.368 0.000 0.752 50 L CB -1.204 40.404 42.059 -0.752 0.000 0.906 50 L HN 0.291 nan 8.230 nan 0.000 0.436 51 A N -0.742 122.155 122.820 0.129 0.000 1.902 51 A HA -0.275 4.033 4.320 -0.020 0.000 0.217 51 A C 2.339 180.020 177.584 0.161 0.000 1.181 51 A CA 1.836 53.967 52.037 0.157 0.000 0.623 51 A CB -0.767 18.182 19.000 -0.086 0.000 0.818 51 A HN 0.632 nan 8.150 nan 0.000 0.443 52 E N -1.508 118.754 120.200 0.103 0.000 2.153 52 E HA -0.194 4.144 4.350 -0.020 0.000 0.194 52 E C 1.706 178.427 176.600 0.200 0.000 0.988 52 E CA 1.226 57.689 56.400 0.104 0.000 0.811 52 E CB -0.227 29.515 29.700 0.069 0.000 0.746 52 E HN 0.601 nan 8.360 nan 0.000 0.466 53 F N 0.270 120.306 119.950 0.143 0.000 2.206 53 F HA -0.148 4.394 4.527 0.025 0.000 0.298 53 F C 1.887 177.943 175.800 0.427 0.000 1.090 53 F CA 1.259 59.426 58.000 0.279 0.000 1.323 53 F CB -0.612 38.510 39.000 0.203 0.000 1.028 53 F HN 0.092 nan 8.300 nan 0.000 0.492 54 Y N 1.384 121.770 120.300 0.142 0.000 2.109 54 Y HA -0.170 4.363 4.550 -0.028 0.000 0.285 54 Y C 2.441 178.358 175.900 0.030 0.000 1.131 54 Y CA 2.198 60.361 58.100 0.106 0.000 1.121 54 Y CB -0.485 38.128 38.460 0.256 0.000 0.987 54 Y HN 0.001 nan 8.280 nan 0.000 0.495 55 E N 0.617 120.917 120.200 0.165 0.000 2.118 55 E HA -0.216 4.122 4.350 -0.020 0.000 0.195 55 E C 2.036 178.565 176.600 -0.118 0.000 0.992 55 E CA 1.546 57.977 56.400 0.052 0.000 0.804 55 E CB -0.270 29.453 29.700 0.038 0.000 0.741 55 E HN 0.564 nan 8.360 nan 0.000 0.458 56 K N -0.427 119.844 120.400 -0.214 0.000 2.103 56 K HA -0.065 4.244 4.320 -0.020 0.000 0.204 56 K C 1.681 177.833 176.600 -0.748 0.000 1.052 56 K CA 0.984 56.975 56.287 -0.493 0.000 0.945 56 K CB 0.094 32.218 32.500 -0.625 0.000 0.722 56 K HN 0.271 nan 8.250 nan 0.000 0.443 57 H N -1.767 117.119 119.070 -0.306 0.000 3.440 57 H HA 0.052 4.590 4.556 -0.030 0.000 0.259 57 H C 1.815 176.659 175.328 -0.806 0.000 1.120 57 H CA 0.179 55.965 56.048 -0.435 0.000 1.191 57 H CB 0.225 29.777 29.762 -0.350 0.000 1.537 57 H HN 0.351 nan 8.280 nan 0.000 0.547 58 H N 1.235 119.567 119.070 -1.230 0.000 2.426 58 H HA -0.057 4.485 4.556 -0.022 0.000 0.298 58 H C 1.581 176.292 175.328 -1.029 0.000 1.107 58 H CA 1.362 56.223 56.048 -1.978 0.000 1.298 58 H CB -0.656 27.893 29.762 -2.021 0.000 1.377 58 H HN 0.053 nan 8.280 nan 0.000 0.519 59 V N 1.890 121.057 119.914 -1.245 0.000 2.255 59 V HA -0.155 3.953 4.120 -0.020 0.000 0.243 59 V C 3.291 179.114 176.094 -0.453 0.000 1.038 59 V CA 1.791 63.608 62.300 -0.805 0.000 1.008 59 V CB -1.246 30.172 31.823 -0.675 0.000 0.645 59 V HN 0.654 nan 8.190 nan 0.000 0.449 60 A N -0.296 122.304 122.820 -0.366 0.000 1.908 60 A HA -0.226 4.082 4.320 -0.020 0.000 0.218 60 A C 2.136 179.623 177.584 -0.163 0.000 1.181 60 A CA 1.893 53.806 52.037 -0.206 0.000 0.627 60 A CB -0.402 18.517 19.000 -0.134 0.000 0.818 60 A HN 0.559 nan 8.150 nan 0.000 0.445 61 K N -1.046 119.220 120.400 -0.223 0.000 2.444 61 K HA 0.042 4.350 4.320 -0.020 0.000 0.193 61 K C -0.022 176.575 176.600 -0.005 0.000 1.024 61 K CA 0.224 56.423 56.287 -0.146 0.000 1.077 61 K CB 0.002 32.265 32.500 -0.395 0.000 0.833 61 K HN 0.447 nan 8.250 nan 0.000 0.517 62 N N 1.173 119.793 118.700 -0.133 0.000 2.641 62 N HA -0.208 4.520 4.740 -0.020 0.000 0.267 62 N C -1.341 174.270 175.510 0.167 0.000 1.087 62 N CA 0.613 53.643 53.050 -0.034 0.000 0.731 62 N CB -1.112 37.400 38.487 0.041 0.000 0.886 62 N HN 0.296 nan 8.380 nan 0.000 0.547 63 F N -1.107 118.888 119.950 0.075 0.000 2.664 63 F HA 0.915 5.431 4.527 -0.018 0.000 0.317 63 F C -0.365 175.592 175.800 0.263 0.000 1.108 63 F CA -1.038 57.078 58.000 0.193 0.000 0.957 63 F CB 1.414 40.610 39.000 0.326 0.000 1.365 63 F HN -0.080 nan 8.300 nan 0.000 0.475 64 E N 0.570 121.170 120.200 0.667 0.000 2.416 64 E HA 0.699 5.037 4.350 -0.020 0.000 0.273 64 E C -1.634 175.355 176.600 0.649 0.000 0.935 64 E CA -0.823 55.951 56.400 0.624 0.000 0.784 64 E CB 2.915 32.846 29.700 0.386 0.000 1.301 64 E HN 0.576 nan 8.360 nan 0.000 0.454 65 V N 1.119 121.322 119.914 0.483 0.000 2.604 65 V HA 0.483 4.591 4.120 -0.020 0.000 0.305 65 V C -0.549 175.533 176.094 -0.019 0.000 1.043 65 V CA -0.797 61.548 62.300 0.076 0.000 0.888 65 V CB 2.077 33.542 31.823 -0.596 0.000 0.995 65 V HN 0.381 nan 8.190 nan 0.000 0.429 66 V N 5.287 125.165 119.914 -0.060 0.000 2.483 66 V HA 0.391 4.499 4.120 -0.020 0.000 0.297 66 V C -0.432 175.605 176.094 -0.095 0.000 1.027 66 V CA -0.656 61.635 62.300 -0.015 0.000 0.855 66 V CB 1.687 33.525 31.823 0.025 0.000 0.995 66 V HN 0.695 nan 8.190 nan 0.000 0.424 67 L N 6.936 128.139 121.223 -0.033 0.000 2.369 67 L HA 0.431 4.759 4.340 -0.020 0.000 0.279 67 L C -0.365 176.456 176.870 -0.082 0.000 1.108 67 L CA 0.550 55.382 54.840 -0.014 0.000 0.852 67 L CB 0.273 42.426 42.059 0.156 0.000 1.169 67 L HN 0.425 nan 8.230 nan 0.000 0.452 68 I N 4.995 125.407 120.570 -0.264 0.000 2.347 68 I HA 0.214 4.372 4.170 -0.020 0.000 0.283 68 I C 0.503 176.530 176.117 -0.150 0.000 1.058 68 I CA -0.053 61.040 61.300 -0.345 0.000 1.202 68 I CB 0.429 37.825 38.000 -1.006 0.000 1.386 68 I HN 0.689 nan 8.210 nan 0.000 0.475 69 S N 5.201 120.974 115.700 0.122 0.000 2.565 69 S HA 0.231 4.689 4.470 -0.020 0.000 0.276 69 S C -0.122 174.756 174.600 0.464 0.000 1.326 69 S CA -0.017 58.374 58.200 0.318 0.000 1.045 69 S CB 0.540 64.104 63.200 0.606 0.000 0.918 69 S HN 0.514 nan 8.310 nan 0.000 0.505 70 W N 2.138 123.529 121.300 0.152 0.000 2.818 70 W HA 0.377 5.032 4.660 -0.009 0.000 0.403 70 W C -0.247 176.377 176.519 0.174 0.000 0.991 70 W CA -1.253 56.168 57.345 0.126 0.000 1.925 70 W CB -0.314 29.208 29.460 0.104 0.000 1.166 70 W HN 0.581 nan 8.180 nan 0.000 0.605 71 D N 0.762 121.443 120.400 0.468 0.000 2.414 71 D HA -0.020 4.608 4.640 -0.020 0.000 0.242 71 D C 1.176 177.741 176.300 0.442 0.000 1.129 71 D CA 0.603 54.851 54.000 0.413 0.000 0.885 71 D CB 1.177 42.231 40.800 0.422 0.000 1.198 71 D HN 0.274 nan 8.370 nan 0.000 0.437 72 E N 0.891 121.281 120.200 0.316 0.000 2.208 72 E HA -0.137 4.201 4.350 -0.020 0.000 0.193 72 E C 0.162 176.940 176.600 0.296 0.000 0.988 72 E CA 0.649 57.205 56.400 0.260 0.000 0.828 72 E CB -0.035 29.765 29.700 0.166 0.000 0.763 72 E HN 0.499 nan 8.360 nan 0.000 0.478 73 N N -1.133 117.666 118.700 0.166 0.000 2.416 73 N HA 0.063 4.791 4.740 -0.020 0.000 0.276 73 N C -0.085 175.043 175.510 -0.637 0.000 1.261 73 N CA -0.681 52.318 53.050 -0.086 0.000 0.790 73 N CB 1.172 39.662 38.487 0.006 0.000 1.554 73 N HN -0.211 nan 8.380 nan 0.000 0.481 74 E N 0.080 119.703 120.200 -0.961 0.000 2.160 74 E HA -0.234 4.104 4.350 -0.020 0.000 0.195 74 E C 1.068 177.579 176.600 -0.147 0.000 0.991 74 E CA 1.435 57.296 56.400 -0.898 0.000 0.810 74 E CB 0.061 29.525 29.700 -0.392 0.000 0.742 74 E HN 0.584 nan 8.360 nan 0.000 0.466 75 S N 0.033 115.714 115.700 -0.031 0.000 2.371 75 S HA -0.139 4.319 4.470 -0.020 0.000 0.224 75 S C 1.452 176.126 174.600 0.122 0.000 1.029 75 S CA 1.312 59.574 58.200 0.104 0.000 0.978 75 S CB -0.181 63.068 63.200 0.082 0.000 0.833 75 S HN 0.293 nan 8.310 nan 0.000 0.466 76 D N 0.502 120.962 120.400 0.100 0.000 2.144 76 D HA -0.068 4.560 4.640 -0.020 0.000 0.199 76 D C 1.545 177.931 176.300 0.143 0.000 0.984 76 D CA 0.813 54.898 54.000 0.142 0.000 0.834 76 D CB -0.476 40.456 40.800 0.218 0.000 0.955 76 D HN 0.499 nan 8.370 nan 0.000 0.465 77 F N 1.655 121.568 119.950 -0.062 0.000 2.069 77 F HA -0.252 4.263 4.527 -0.020 0.000 0.298 77 F C 2.396 178.220 175.800 0.041 0.000 1.113 77 F CA 1.706 59.691 58.000 -0.026 0.000 1.214 77 F CB -0.351 38.491 39.000 -0.265 0.000 0.978 77 F HN 0.059 nan 8.300 nan 0.000 0.474 78 H N -0.022 119.064 119.070 0.026 0.000 2.423 78 H HA -0.110 4.434 4.556 -0.019 0.000 0.297 78 H C 1.878 177.173 175.328 -0.055 0.000 1.075 78 H CA 1.577 57.595 56.048 -0.051 0.000 1.342 78 H CB -0.439 29.372 29.762 0.081 0.000 1.395 78 H HN 0.377 nan 8.280 nan 0.000 0.530 79 D N 0.129 120.593 120.400 0.106 0.000 2.097 79 D HA -0.157 4.471 4.640 -0.020 0.000 0.197 79 D C 2.083 178.392 176.300 0.015 0.000 0.984 79 D CA 0.743 54.769 54.000 0.044 0.000 0.826 79 D CB -0.531 40.296 40.800 0.044 0.000 0.973 79 D HN 0.284 nan 8.370 nan 0.000 0.460 80 Y N 0.902 121.129 120.300 -0.122 0.000 2.070 80 Y HA -0.313 4.223 4.550 -0.024 0.000 0.280 80 Y C 2.350 178.176 175.900 -0.125 0.000 1.148 80 Y CA 1.357 59.376 58.100 -0.135 0.000 1.125 80 Y CB -0.947 37.448 38.460 -0.109 0.000 0.975 80 Y HN -0.012 nan 8.280 nan 0.000 0.492 81 Y N 0.599 120.679 120.300 -0.368 0.000 2.274 81 Y HA -0.057 4.479 4.550 -0.023 0.000 0.290 81 Y C 2.448 178.133 175.900 -0.358 0.000 1.145 81 Y CA 1.329 59.146 58.100 -0.471 0.000 1.203 81 Y CB -0.938 37.132 38.460 -0.651 0.000 0.984 81 Y HN 0.148 nan 8.280 nan 0.000 0.533 82 G N 0.186 108.724 108.800 -0.436 0.000 2.499 82 G HA2 -0.270 3.678 3.960 -0.020 0.000 0.221 82 G HA3 -0.270 3.678 3.960 -0.020 0.000 0.221 82 G C 1.576 176.203 174.900 -0.454 0.000 1.109 82 G CA 0.926 45.763 45.100 -0.439 0.000 0.749 82 G HN 0.461 nan 8.290 nan 0.000 0.568 83 K N -0.610 119.528 120.400 -0.436 0.000 2.404 83 K HA 0.268 4.576 4.320 -0.020 0.000 0.194 83 K C 0.581 176.852 176.600 -0.549 0.000 1.023 83 K CA -0.059 55.988 56.287 -0.400 0.000 1.094 83 K CB 0.323 32.651 32.500 -0.286 0.000 0.841 83 K HN 0.333 nan 8.250 nan 0.000 0.523 84 M N 1.822 120.970 119.600 -0.754 0.000 2.367 84 M HA 0.176 4.645 4.480 -0.020 0.000 0.339 84 M C -1.882 173.778 176.300 -1.067 0.000 1.177 84 M CA -1.940 52.695 55.300 -1.108 0.000 1.068 84 M CB 1.180 33.026 32.600 -1.257 0.000 1.602 84 M HN -0.241 nan 8.290 nan 0.000 0.457 85 P HA 0.079 nan 4.420 nan 0.000 0.262 85 P C -1.082 175.919 177.300 -0.497 0.000 1.304 85 P CA 0.360 63.063 63.100 -0.661 0.000 0.859 85 P CB -0.057 31.372 31.700 -0.453 0.000 1.310 86 W N 0.456 121.555 121.300 -0.335 0.000 2.750 86 W HA 0.592 5.233 4.660 -0.032 0.000 0.547 86 W C -0.137 176.461 176.519 0.131 0.000 1.555 86 W CA -1.062 56.166 57.345 -0.196 0.000 1.449 86 W CB -0.811 28.417 29.460 -0.388 0.000 2.736 86 W HN -0.401 nan 8.180 nan 0.000 0.723 87 L N 1.351 122.906 121.223 0.553 0.000 2.416 87 L HA 0.868 5.196 4.340 -0.020 0.000 0.263 87 L C -0.108 176.902 176.870 0.233 0.000 1.065 87 L CA -1.439 53.622 54.840 0.369 0.000 0.798 87 L CB 0.907 43.111 42.059 0.241 0.000 1.267 87 L HN 0.656 nan 8.230 nan 0.000 0.467 88 A N 1.009 123.808 122.820 -0.036 0.000 2.566 88 A HA 0.557 4.865 4.320 -0.020 0.000 0.297 88 A C -1.459 176.099 177.584 -0.043 0.000 1.059 88 A CA -0.512 51.414 52.037 -0.185 0.000 0.691 88 A CB 1.500 20.000 19.000 -0.833 0.000 1.282 88 A HN 0.508 nan 8.150 nan 0.000 0.401 89 L N 2.855 124.080 121.223 0.005 0.000 2.367 89 L HA 0.525 4.853 4.340 -0.020 0.000 0.275 89 L C -2.306 174.571 176.870 0.012 0.000 1.129 89 L CA -1.153 53.691 54.840 0.008 0.000 0.839 89 L CB 0.282 42.326 42.059 -0.024 0.000 1.133 89 L HN 0.419 nan 8.230 nan 0.000 0.453 90 P HA -0.058 nan 4.420 nan 0.000 0.265 90 P C 0.136 177.266 177.300 -0.283 0.000 1.187 90 P CA 0.257 63.330 63.100 -0.046 0.000 0.766 90 P CB 0.292 32.003 31.700 0.019 0.000 0.820 91 F N 3.769 123.236 119.950 -0.805 0.000 2.095 91 F HA -0.266 4.248 4.527 -0.022 0.000 0.298 91 F C 1.716 177.302 175.800 -0.356 0.000 1.104 91 F CA 2.417 59.906 58.000 -0.852 0.000 1.232 91 F CB -0.653 37.738 39.000 -1.015 0.000 0.987 91 F HN 0.383 nan 8.300 nan 0.000 0.475 92 D N -0.467 119.857 120.400 -0.126 0.000 2.271 92 D HA -0.262 4.366 4.640 -0.020 0.000 0.207 92 D C 1.144 177.331 176.300 -0.189 0.000 0.983 92 D CA 1.035 54.966 54.000 -0.116 0.000 0.878 92 D CB -0.969 39.829 40.800 -0.002 0.000 0.920 92 D HN 0.322 nan 8.370 nan 0.000 0.479 93 Q N -0.118 119.562 119.800 -0.200 0.000 3.170 93 Q HA 0.210 4.538 4.340 -0.020 0.000 0.346 93 Q C 0.835 176.705 176.000 -0.217 0.000 1.333 93 Q CA -0.205 55.505 55.803 -0.155 0.000 0.958 93 Q CB 0.167 28.849 28.738 -0.094 0.000 1.600 93 Q HN 0.169 nan 8.270 nan 0.000 0.482 94 R N -0.778 119.543 120.500 -0.298 0.000 2.115 94 R HA -0.101 4.227 4.340 -0.020 0.000 0.230 94 R C 1.922 178.118 176.300 -0.173 0.000 1.111 94 R CA 1.025 56.929 56.100 -0.325 0.000 0.976 94 R CB -0.241 29.832 30.300 -0.378 0.000 0.870 94 R HN 0.347 nan 8.270 nan 0.000 0.445 95 S N 0.166 115.790 115.700 -0.126 0.000 2.348 95 S HA -0.139 4.319 4.470 -0.020 0.000 0.221 95 S C 1.778 176.355 174.600 -0.039 0.000 1.033 95 S CA 1.965 60.121 58.200 -0.073 0.000 1.010 95 S CB -0.179 62.987 63.200 -0.055 0.000 0.891 95 S HN 0.315 nan 8.310 nan 0.000 0.442 96 T N 1.724 116.260 114.554 -0.030 0.000 2.803 96 T HA -0.076 4.262 4.350 -0.020 0.000 0.269 96 T C 1.782 176.516 174.700 0.057 0.000 1.052 96 T CA 1.392 63.502 62.100 0.017 0.000 1.136 96 T CB -0.440 68.440 68.868 0.019 0.000 0.864 96 T HN 0.275 nan 8.240 nan 0.000 0.467 97 V N 2.181 122.115 119.914 0.034 0.000 2.295 97 V HA -0.183 3.925 4.120 -0.020 0.000 0.246 97 V C 2.754 178.960 176.094 0.188 0.000 1.049 97 V CA 2.062 64.437 62.300 0.125 0.000 1.024 97 V CB -0.921 30.956 31.823 0.089 0.000 0.648 97 V HN 0.623 nan 8.190 nan 0.000 0.447 98 S N -0.153 115.585 115.700 0.064 0.000 2.402 98 S HA -0.209 4.249 4.470 -0.020 0.000 0.229 98 S C 1.748 176.388 174.600 0.066 0.000 1.021 98 S CA 1.417 59.640 58.200 0.038 0.000 0.974 98 S CB -0.408 62.766 63.200 -0.043 0.000 0.800 98 S HN 0.708 nan 8.310 nan 0.000 0.484 99 E N 1.748 121.984 120.200 0.060 0.000 2.017 99 E HA -0.046 4.292 4.350 -0.020 0.000 0.193 99 E C 2.078 178.720 176.600 0.070 0.000 0.997 99 E CA 1.387 57.814 56.400 0.046 0.000 0.804 99 E CB -0.502 29.223 29.700 0.042 0.000 0.757 99 E HN 0.428 nan 8.360 nan 0.000 0.448 100 L N 0.599 121.919 121.223 0.161 0.000 2.043 100 L HA -0.197 4.131 4.340 -0.020 0.000 0.212 100 L C 2.588 179.635 176.870 0.295 0.000 1.075 100 L CA 1.309 56.309 54.840 0.266 0.000 0.752 100 L CB -0.891 41.482 42.059 0.524 0.000 0.891 100 L HN 0.292 nan 8.230 nan 0.000 0.432 101 G N -0.057 108.939 108.800 0.326 0.000 2.476 101 G HA2 -0.277 3.671 3.960 -0.020 0.000 0.218 101 G HA3 -0.277 3.671 3.960 -0.020 0.000 0.218 101 G C 1.703 176.662 174.900 0.098 0.000 1.164 101 G CA 0.923 46.171 45.100 0.248 0.000 0.768 101 G HN 0.331 nan 8.290 nan 0.000 0.560 102 K N -0.434 119.993 120.400 0.045 0.000 1.984 102 K HA -0.028 4.280 4.320 -0.020 0.000 0.209 102 K C 2.841 179.405 176.600 -0.060 0.000 1.046 102 K CA 1.499 57.782 56.287 -0.007 0.000 0.934 102 K CB -0.566 31.924 32.500 -0.016 0.000 0.717 102 K HN 0.166 nan 8.250 nan 0.000 0.438 103 T N 0.979 115.446 114.554 -0.146 0.000 2.653 103 T HA -0.171 4.167 4.350 -0.020 0.000 0.268 103 T C 1.347 175.829 174.700 -0.363 0.000 1.035 103 T CA 1.656 63.562 62.100 -0.324 0.000 1.154 103 T CB -0.252 68.265 68.868 -0.585 0.000 0.862 103 T HN 0.090 nan 8.240 nan 0.000 0.441 104 F N 0.466 120.403 119.950 -0.022 0.000 2.765 104 F HA 0.403 4.921 4.527 -0.014 0.000 0.302 104 F C 1.789 177.524 175.800 -0.108 0.000 1.111 104 F CA -0.461 57.486 58.000 -0.087 0.000 1.359 104 F CB -0.612 38.292 39.000 -0.160 0.000 1.097 104 F HN 0.256 nan 8.300 nan 0.000 0.577 105 G N 1.360 110.190 108.800 0.050 0.000 2.338 105 G HA2 -0.247 3.701 3.960 -0.020 0.000 0.296 105 G HA3 -0.247 3.701 3.960 -0.020 0.000 0.296 105 G C -0.132 174.761 174.900 -0.012 0.000 1.040 105 G CA 0.103 45.214 45.100 0.017 0.000 1.004 105 G HN 0.156 nan 8.290 nan 0.000 0.509 106 V N 0.802 120.696 119.914 -0.033 0.000 2.356 106 V HA 0.229 4.337 4.120 -0.020 0.000 0.258 106 V C 1.140 177.300 176.094 0.109 0.000 1.065 106 V CA -0.106 62.135 62.300 -0.098 0.000 0.935 106 V CB 1.179 32.778 31.823 -0.374 0.000 1.061 106 V HN 0.440 nan 8.190 nan 0.000 0.484 107 E N 2.413 122.660 120.200 0.079 0.000 2.340 107 E HA 0.096 4.435 4.350 -0.020 0.000 0.194 107 E C 0.828 177.569 176.600 0.235 0.000 0.996 107 E CA 0.434 56.919 56.400 0.140 0.000 0.869 107 E CB 0.707 30.442 29.700 0.058 0.000 0.835 107 E HN 0.772 nan 8.360 nan 0.000 0.493 108 S N -0.014 115.775 115.700 0.148 0.000 2.625 108 S HA 0.698 5.156 4.470 -0.020 0.000 0.271 108 S C -0.416 174.086 174.600 -0.163 0.000 1.161 108 S CA -1.100 57.169 58.200 0.115 0.000 0.820 108 S CB 1.500 64.734 63.200 0.057 0.000 1.137 108 S HN 0.144 nan 8.310 nan 0.000 0.470 109 I N -1.771 118.670 120.570 -0.213 0.000 2.892 109 I HA 0.744 4.902 4.170 -0.020 0.000 0.306 109 I C -2.826 173.200 176.117 -0.153 0.000 1.078 109 I CA -2.853 58.246 61.300 -0.334 0.000 1.032 109 I CB 2.209 39.855 38.000 -0.591 0.000 1.229 109 I HN 0.482 nan 8.210 nan 0.000 0.435 110 P HA 0.224 nan 4.420 nan 0.000 0.271 110 P C -0.734 176.434 177.300 -0.220 0.000 1.216 110 P CA 0.202 63.222 63.100 -0.133 0.000 0.776 110 P CB 1.158 32.884 31.700 0.044 0.000 0.881 111 T N 2.857 117.322 114.554 -0.149 0.000 2.952 111 T HA 0.471 4.809 4.350 -0.020 0.000 0.305 111 T C -0.478 174.250 174.700 0.046 0.000 1.064 111 T CA -0.453 61.544 62.100 -0.173 0.000 1.008 111 T CB 0.951 69.623 68.868 -0.328 0.000 1.078 111 T HN 0.247 nan 8.240 nan 0.000 0.459 112 L N 3.790 124.998 121.223 -0.025 0.000 2.341 112 L HA 0.638 4.966 4.340 -0.020 0.000 0.278 112 L C -0.999 175.887 176.870 0.027 0.000 1.005 112 L CA -1.117 53.781 54.840 0.096 0.000 0.818 112 L CB 1.523 43.596 42.059 0.023 0.000 1.259 112 L HN 0.435 nan 8.230 nan 0.000 0.418 113 I N 2.132 122.735 120.570 0.055 0.000 2.418 113 I HA 0.272 4.431 4.170 -0.020 0.000 0.287 113 I C 0.015 176.090 176.117 -0.070 0.000 1.008 113 I CA -0.350 60.852 61.300 -0.165 0.000 1.104 113 I CB 1.886 39.524 38.000 -0.603 0.000 1.264 113 I HN 0.482 nan 8.210 nan 0.000 0.438 114 T N 7.440 121.958 114.554 -0.060 0.000 2.743 114 T HA 0.660 4.998 4.350 -0.020 0.000 0.293 114 T C 0.207 174.795 174.700 -0.187 0.000 0.945 114 T CA -0.180 61.832 62.100 -0.148 0.000 1.030 114 T CB 0.881 69.690 68.868 -0.100 0.000 0.912 114 T HN 0.282 nan 8.240 nan 0.000 0.483 115 I N 3.094 123.546 120.570 -0.196 0.000 2.545 115 I HA 0.342 4.500 4.170 -0.020 0.000 0.292 115 I C 0.252 176.338 176.117 -0.052 0.000 1.040 115 I CA -0.885 60.369 61.300 -0.078 0.000 1.068 115 I CB 2.152 40.140 38.000 -0.019 0.000 1.251 115 I HN 0.577 nan 8.210 nan 0.000 0.424 116 N N 4.243 122.943 118.700 0.000 0.000 2.402 116 N HA 0.224 4.952 4.740 -0.020 0.000 0.252 116 N C 1.123 176.667 175.510 0.057 0.000 1.118 116 N CA -0.001 53.052 53.050 0.005 0.000 0.945 116 N CB 1.287 39.777 38.487 0.004 0.000 1.147 116 N HN 0.849 nan 8.380 nan 0.000 0.495 117 A N 3.878 126.733 122.820 0.058 0.000 1.997 117 A HA -0.254 4.054 4.320 -0.020 0.000 0.221 117 A C 1.570 179.197 177.584 0.073 0.000 1.172 117 A CA 1.698 53.783 52.037 0.081 0.000 0.645 117 A CB -0.246 18.801 19.000 0.080 0.000 0.813 117 A HN 0.792 nan 8.150 nan 0.000 0.454 118 D N -0.972 119.461 120.400 0.055 0.000 2.106 118 D HA -0.080 4.549 4.640 -0.020 0.000 0.203 118 D C 2.345 178.669 176.300 0.039 0.000 0.977 118 D CA 2.319 56.344 54.000 0.042 0.000 0.844 118 D CB -0.822 39.997 40.800 0.032 0.000 1.002 118 D HN 0.613 nan 8.370 nan 0.000 0.461 119 T N -2.949 111.629 114.554 0.041 0.000 3.054 119 T HA 0.268 4.606 4.350 -0.020 0.000 0.259 119 T C 1.697 176.429 174.700 0.053 0.000 1.092 119 T CA 1.004 63.126 62.100 0.037 0.000 1.121 119 T CB 0.324 69.211 68.868 0.032 0.000 0.912 119 T HN 0.268 nan 8.240 nan 0.000 0.489 120 G N 1.447 110.308 108.800 0.102 0.000 2.143 120 G HA2 -0.026 3.922 3.960 -0.020 0.000 0.249 120 G HA3 -0.026 3.922 3.960 -0.020 0.000 0.249 120 G C 0.250 175.318 174.900 0.279 0.000 0.981 120 G CA -0.050 45.170 45.100 0.200 0.000 0.665 120 G HN 1.185 nan 8.290 nan 0.000 0.528 121 A N -0.047 122.871 122.820 0.163 0.000 2.440 121 A HA 0.640 4.948 4.320 -0.020 0.000 0.251 121 A C 0.660 178.331 177.584 0.145 0.000 1.089 121 A CA 0.008 52.130 52.037 0.142 0.000 0.779 121 A CB 0.232 19.275 19.000 0.071 0.000 1.022 121 A HN 0.816 nan 8.150 nan 0.000 0.492 122 I N 3.902 124.568 120.570 0.159 0.000 2.363 122 I HA 0.068 4.226 4.170 -0.020 0.000 0.292 122 I C 0.794 176.935 176.117 0.039 0.000 1.075 122 I CA 0.077 61.443 61.300 0.110 0.000 1.333 122 I CB 0.525 38.635 38.000 0.183 0.000 1.415 122 I HN 0.682 nan 8.210 nan 0.000 0.502 123 I N 4.692 125.252 120.570 -0.016 0.000 2.277 123 I HA 0.075 4.233 4.170 -0.020 0.000 0.243 123 I C 1.320 177.430 176.117 -0.012 0.000 1.094 123 I CA 0.631 61.908 61.300 -0.038 0.000 1.393 123 I CB -0.113 37.821 38.000 -0.109 0.000 1.078 123 I HN 0.695 nan 8.210 nan 0.000 0.417 124 G N -0.874 107.920 108.800 -0.010 0.000 2.645 124 G HA2 0.438 4.386 3.960 -0.020 0.000 0.292 124 G HA3 0.438 4.386 3.960 -0.020 0.000 0.292 124 G C -0.159 174.731 174.900 -0.017 0.000 1.415 124 G CA 0.426 45.535 45.100 0.015 0.000 0.785 124 G HN 0.038 nan 8.290 nan 0.000 0.483 125 T N -3.520 111.019 114.554 -0.024 0.000 3.186 125 T HA 0.236 4.574 4.350 -0.020 0.000 0.292 125 T C 0.583 175.232 174.700 -0.086 0.000 0.915 125 T CA 0.073 62.131 62.100 -0.071 0.000 0.902 125 T CB 0.306 69.139 68.868 -0.058 0.000 1.192 125 T HN 0.365 nan 8.240 nan 0.000 0.563 126 Q N 0.454 120.209 119.800 -0.075 0.000 2.165 126 Q HA 0.532 4.860 4.340 -0.020 0.000 0.245 126 Q C 1.697 177.580 176.000 -0.196 0.000 0.841 126 Q CA 0.029 55.753 55.803 -0.132 0.000 1.078 126 Q CB 0.915 29.582 28.738 -0.118 0.000 1.169 126 Q HN 0.578 nan 8.270 nan 0.000 0.475 127 A N 1.199 123.936 122.820 -0.137 0.000 2.131 127 A HA -0.195 4.113 4.320 -0.020 0.000 0.220 127 A C 2.041 179.401 177.584 -0.372 0.000 1.158 127 A CA 1.108 53.008 52.037 -0.228 0.000 0.665 127 A CB -0.339 18.721 19.000 0.100 0.000 0.795 127 A HN 0.275 nan 8.150 nan 0.000 0.460 128 R N -0.628 119.674 120.500 -0.330 0.000 2.115 128 R HA -0.101 4.227 4.340 -0.020 0.000 0.230 128 R C 1.514 177.576 176.300 -0.396 0.000 1.111 128 R CA 1.916 57.719 56.100 -0.496 0.000 0.976 128 R CB -0.308 29.594 30.300 -0.665 0.000 0.870 128 R HN 0.477 nan 8.270 nan 0.000 0.445 129 T N 0.597 114.941 114.554 -0.350 0.000 2.976 129 T HA 0.096 4.434 4.350 -0.020 0.000 0.257 129 T C 1.699 176.174 174.700 -0.374 0.000 1.051 129 T CA 0.208 62.134 62.100 -0.290 0.000 1.141 129 T CB 0.070 68.800 68.868 -0.230 0.000 0.881 129 T HN 0.176 nan 8.240 nan 0.000 0.461 130 R N 1.107 121.254 120.500 -0.588 0.000 2.096 130 R HA 0.048 4.376 4.340 -0.020 0.000 0.235 130 R C 2.450 178.142 176.300 -1.014 0.000 1.127 130 R CA 0.663 56.199 56.100 -0.940 0.000 0.968 130 R CB -1.419 27.863 30.300 -1.696 0.000 0.861 130 R HN 0.284 nan 8.270 nan 0.000 0.440 131 V N 1.553 120.862 119.914 -1.008 0.000 2.490 131 V HA -0.171 3.937 4.120 -0.020 0.000 0.250 131 V C 2.105 177.991 176.094 -0.346 0.000 1.061 131 V CA 1.296 63.141 62.300 -0.757 0.000 1.064 131 V CB -0.250 31.190 31.823 -0.639 0.000 0.670 131 V HN 0.093 nan 8.190 nan 0.000 0.461 132 I N 0.288 120.721 120.570 -0.228 0.000 2.233 132 I HA -0.152 4.006 4.170 -0.020 0.000 0.243 132 I C 2.464 178.521 176.117 -0.100 0.000 1.093 132 I CA 1.704 62.942 61.300 -0.103 0.000 1.380 132 I CB -1.361 36.606 38.000 -0.056 0.000 1.067 132 I HN 0.471 nan 8.210 nan 0.000 0.413 133 E N 0.074 120.191 120.200 -0.139 0.000 2.208 133 E HA -0.156 4.182 4.350 -0.020 0.000 0.193 133 E C 0.233 176.811 176.600 -0.037 0.000 0.988 133 E CA 0.717 57.067 56.400 -0.084 0.000 0.828 133 E CB 0.068 29.709 29.700 -0.098 0.000 0.763 133 E HN 0.271 nan 8.360 nan 0.000 0.478 134 D N -0.499 119.872 120.400 -0.050 0.000 2.468 134 D HA 0.135 4.763 4.640 -0.020 0.000 0.272 134 D C -2.201 174.153 176.300 0.091 0.000 1.221 134 D CA -2.331 51.720 54.000 0.085 0.000 0.860 134 D CB 0.952 41.906 40.800 0.256 0.000 1.190 134 D HN -0.256 nan 8.370 nan 0.000 0.509 135 P HA -0.089 nan 4.420 nan 0.000 0.217 135 P C 0.317 177.764 177.300 0.246 0.000 1.148 135 P CA 1.039 64.190 63.100 0.084 0.000 0.834 135 P CB 0.312 32.075 31.700 0.105 0.000 0.783 136 D N -2.014 118.518 120.400 0.220 0.000 2.388 136 D HA 0.166 4.794 4.640 -0.020 0.000 0.221 136 D C 1.059 177.331 176.300 -0.048 0.000 1.133 136 D CA 0.310 54.395 54.000 0.142 0.000 0.831 136 D CB -0.323 40.572 40.800 0.158 0.000 0.962 136 D HN 0.074 nan 8.370 nan 0.000 0.502 137 G N 1.630 110.546 108.800 0.193 0.000 2.323 137 G HA2 -0.345 3.603 3.960 -0.020 0.000 0.292 137 G HA3 -0.345 3.603 3.960 -0.020 0.000 0.292 137 G C 1.294 176.171 174.900 -0.039 0.000 1.040 137 G CA 0.431 45.578 45.100 0.077 0.000 0.942 137 G HN 0.420 nan 8.290 nan 0.000 0.506 138 A N -0.027 122.826 122.820 0.055 0.000 1.978 138 A HA -0.060 4.248 4.320 -0.020 0.000 0.220 138 A C 1.986 179.563 177.584 -0.010 0.000 1.170 138 A CA 1.852 53.907 52.037 0.031 0.000 0.636 138 A CB -0.153 18.889 19.000 0.071 0.000 0.810 138 A HN 0.516 nan 8.150 nan 0.000 0.448 139 N N -1.178 117.503 118.700 -0.032 0.000 2.238 139 N HA 0.142 4.870 4.740 -0.020 0.000 0.222 139 N C -0.224 174.905 175.510 -0.634 0.000 1.133 139 N CA -0.336 52.629 53.050 -0.141 0.000 0.854 139 N CB -0.009 38.551 38.487 0.121 0.000 1.041 139 N HN 0.466 nan 8.380 nan 0.000 0.510 140 F N 4.394 123.739 119.950 -1.009 0.000 2.629 140 F HA 0.081 4.591 4.527 -0.028 0.000 0.369 140 F C -1.133 174.341 175.800 -0.544 0.000 1.125 140 F CA -1.275 56.002 58.000 -1.205 0.000 1.330 140 F CB 0.828 39.405 39.000 -0.705 0.000 1.071 140 F HN 0.023 nan 8.300 nan 0.000 0.595 141 P HA -0.027 nan 4.420 nan 0.000 0.256 141 P C -0.848 176.253 177.300 -0.332 0.000 1.384 141 P CA 0.198 62.532 63.100 -1.276 0.000 0.879 141 P CB -0.150 30.835 31.700 -1.191 0.000 1.403 142 W N -1.470 119.750 121.300 -0.133 0.000 5.822 142 W HA -0.105 4.565 4.660 0.017 0.000 0.422 142 W C -2.350 174.124 176.519 -0.074 0.000 1.673 142 W CA -0.944 56.365 57.345 -0.060 0.000 0.989 142 W CB -2.811 26.640 29.460 -0.015 0.000 2.899 142 W HN 0.228 nan 8.180 nan 0.000 1.375 143 P HA -0.006 nan 4.420 nan 0.000 0.265 143 P C 0.835 178.164 177.300 0.048 0.000 1.193 143 P CA 0.518 63.631 63.100 0.023 0.000 0.765 143 P CB 0.597 32.287 31.700 -0.017 0.000 0.823 144 N N 0.000 118.720 118.700 0.033 0.000 1.763 144 N HA 0.000 4.728 4.740 -0.020 0.000 0.220 144 N CA 0.000 53.066 53.050 0.026 0.000 0.885 144 N CB 0.000 38.499 38.487 0.020 0.000 1.341 144 N HN 0.000 nan 8.380 nan 0.000 0.667