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 1fsj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MESKRNKPGK ATGKGKPVGD KWLDDAGKDS GAPIPDRIAD KLRDKEFKSF DATA SEQUENCE DDFRKAVWEE VSKDPELSKN LNPSNKSSVS KGYSPFTPKN QQVGGRKVYE DATA SEQUENCE LHHDKPISQG GEVYDMDNIR VTTPKRHIDI HRGK 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 E N 1.907 122.108 120.200 0.001 0.000 2.408 2 E HA 0.292 4.636 4.350 -0.009 0.000 0.259 2 E C -0.310 176.284 176.600 -0.010 0.000 1.110 2 E CA -0.445 55.955 56.400 0.001 0.000 0.929 2 E CB 0.917 30.624 29.700 0.013 0.000 0.971 2 E HN 0.532 nan 8.360 nan 0.000 0.438 3 S N 0.326 116.013 115.700 -0.021 0.000 2.558 3 S HA -0.081 4.383 4.470 -0.009 0.000 0.287 3 S C 1.070 175.644 174.600 -0.044 0.000 1.321 3 S CA 0.105 58.277 58.200 -0.046 0.000 1.048 3 S CB 0.455 63.616 63.200 -0.066 0.000 0.844 3 S HN 0.666 nan 8.310 nan 0.000 0.512 4 K N 4.205 124.564 120.400 -0.067 0.000 2.515 4 K HA -0.112 4.202 4.320 -0.009 0.000 0.196 4 K C 1.738 178.291 176.600 -0.077 0.000 1.038 4 K CA 1.072 57.325 56.287 -0.056 0.000 0.967 4 K CB -0.260 32.199 32.500 -0.069 0.000 0.780 4 K HN 0.764 nan 8.250 nan 0.000 0.483 5 R N 0.814 121.233 120.500 -0.135 0.000 2.241 5 R HA -0.064 4.270 4.340 -0.009 0.000 0.224 5 R C 0.536 176.847 176.300 0.018 0.000 1.101 5 R CA 1.644 57.643 56.100 -0.168 0.000 0.995 5 R CB -0.600 29.559 30.300 -0.235 0.000 0.870 5 R HN 0.300 nan 8.270 nan 0.000 0.463 6 N N 0.083 118.812 118.700 0.048 0.000 2.467 6 N HA 0.013 4.747 4.740 -0.009 0.000 0.184 6 N C -0.371 175.221 175.510 0.136 0.000 1.106 6 N CA 0.377 53.490 53.050 0.105 0.000 0.892 6 N CB 0.304 38.835 38.487 0.074 0.000 0.969 6 N HN 0.071 nan 8.380 nan 0.000 0.454 7 K N 1.424 121.904 120.400 0.134 0.000 2.118 7 K HA 0.324 4.639 4.320 -0.009 0.000 0.267 7 K C -2.448 174.309 176.600 0.261 0.000 0.991 7 K CA -1.955 54.423 56.287 0.152 0.000 0.916 7 K CB 0.739 33.301 32.500 0.103 0.000 1.041 7 K HN -0.121 nan 8.250 nan 0.000 0.455 8 P HA 0.152 nan 4.420 nan 0.000 0.270 8 P C -0.275 177.086 177.300 0.102 0.000 1.223 8 P CA -0.121 63.070 63.100 0.151 0.000 0.785 8 P CB 0.612 32.352 31.700 0.065 0.000 0.923 9 G N 0.159 108.842 108.800 -0.194 0.000 2.523 9 G HA2 0.449 4.404 3.960 -0.009 0.000 0.291 9 G HA3 0.449 4.404 3.960 -0.009 0.000 0.291 9 G C -1.840 172.768 174.900 -0.488 0.000 1.450 9 G CA -0.789 44.128 45.100 -0.305 0.000 0.790 9 G HN 0.309 nan 8.290 nan 0.000 0.496 10 K N 0.072 120.333 120.400 -0.231 0.000 2.159 10 K HA 0.687 5.001 4.320 -0.009 0.000 0.266 10 K C 0.295 176.892 176.600 -0.005 0.000 0.975 10 K CA -0.393 55.825 56.287 -0.116 0.000 0.865 10 K CB 2.142 34.610 32.500 -0.054 0.000 1.087 10 K HN 0.738 nan 8.250 nan 0.000 0.446 11 A N 1.923 124.833 122.820 0.149 0.000 2.425 11 A HA 0.335 4.650 4.320 -0.009 0.000 0.249 11 A C 0.171 177.832 177.584 0.128 0.000 1.084 11 A CA -0.004 52.152 52.037 0.199 0.000 0.781 11 A CB 0.022 19.269 19.000 0.411 0.000 1.019 11 A HN 0.775 nan 8.150 nan 0.000 0.490 12 T N -0.995 113.617 114.554 0.096 0.000 2.864 12 T HA 0.888 5.232 4.350 -0.009 0.000 0.289 12 T C 0.099 174.834 174.700 0.058 0.000 1.082 12 T CA -0.147 61.993 62.100 0.066 0.000 1.009 12 T CB 1.381 70.278 68.868 0.049 0.000 1.234 12 T HN 2.596 nan 8.240 nan 0.000 0.526 13 G N 0.179 109.004 108.800 0.042 0.000 2.619 13 G HA2 -0.006 3.949 3.960 -0.009 0.000 0.686 13 G HA3 -0.006 3.949 3.960 -0.009 0.000 0.686 13 G C -0.120 174.796 174.900 0.027 0.000 1.256 13 G CA 0.047 45.166 45.100 0.032 0.000 0.826 13 G HN 0.941 nan 8.290 nan 0.000 0.619 14 K N -0.073 120.336 120.400 0.015 0.000 2.335 14 K HA 0.453 4.768 4.320 -0.009 0.000 0.195 14 K C 1.577 178.173 176.600 -0.007 0.000 1.058 14 K CA 1.591 57.881 56.287 0.004 0.000 0.988 14 K CB -0.168 32.332 32.500 0.000 0.000 0.880 14 K HN 2.493 nan 8.250 nan 0.000 0.513 15 G N 1.310 110.108 108.800 -0.003 0.000 2.750 15 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.228 15 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.228 15 G C -1.117 173.768 174.900 -0.024 0.000 1.367 15 G CA -0.395 44.693 45.100 -0.019 0.000 0.871 15 G HN 0.156 nan 8.290 nan 0.000 0.560 16 K N 0.051 120.428 120.400 -0.039 0.000 2.482 16 K HA 0.560 4.875 4.320 -0.009 0.000 0.257 16 K C -2.849 173.717 176.600 -0.056 0.000 0.969 16 K CA -1.720 54.548 56.287 -0.031 0.000 0.842 16 K CB 2.349 34.845 32.500 -0.007 0.000 1.359 16 K HN 0.282 nan 8.250 nan 0.000 0.441 17 P HA 0.110 nan 4.420 nan 0.000 0.276 17 P C -0.526 176.747 177.300 -0.045 0.000 1.235 17 P CA -0.439 62.628 63.100 -0.055 0.000 0.772 17 P CB 0.766 32.446 31.700 -0.033 0.000 0.871 18 V N 0.817 120.685 119.914 -0.077 0.000 3.126 18 V HA 0.962 5.077 4.120 -0.009 0.000 0.314 18 V C 0.127 176.209 176.094 -0.019 0.000 1.138 18 V CA -0.831 61.450 62.300 -0.031 0.000 1.034 18 V CB 1.697 33.488 31.823 -0.054 0.000 1.075 18 V HN 0.588 nan 8.190 nan 0.000 0.442 19 G N 0.436 109.270 108.800 0.057 0.000 2.557 19 G HA2 0.474 4.428 3.960 -0.009 0.000 0.302 19 G HA3 0.474 4.428 3.960 -0.009 0.000 0.302 19 G C 0.104 175.084 174.900 0.134 0.000 1.311 19 G CA 0.230 45.371 45.100 0.068 0.000 1.030 19 G HN 1.021 nan 8.290 nan 0.000 0.509 20 D N -1.106 119.367 120.400 0.122 0.000 2.363 20 D HA -0.043 4.592 4.640 -0.009 0.000 0.220 20 D C 1.097 177.536 176.300 0.231 0.000 0.994 20 D CA 0.602 54.707 54.000 0.176 0.000 0.890 20 D CB 0.233 41.096 40.800 0.106 0.000 0.906 20 D HN 0.252 nan 8.370 nan 0.000 0.530 21 K N 0.894 121.405 120.400 0.185 0.000 2.577 21 K HA 0.069 4.383 4.320 -0.009 0.000 0.210 21 K C 1.104 177.785 176.600 0.136 0.000 1.048 21 K CA -0.402 55.961 56.287 0.127 0.000 1.188 21 K CB -0.181 32.366 32.500 0.078 0.000 0.910 21 K HN 0.406 nan 8.250 nan 0.000 0.483 22 W N 0.241 121.541 121.300 0.001 0.000 2.350 22 W HA -0.170 4.482 4.660 -0.013 0.000 0.289 22 W C 0.810 177.325 176.519 -0.006 0.000 1.215 22 W CA 0.417 57.759 57.345 -0.006 0.000 1.236 22 W CB -1.098 28.349 29.460 -0.021 0.000 1.130 22 W HN -0.011 nan 8.180 nan 0.000 0.541 23 L N 1.142 121.958 121.223 -0.679 0.000 2.465 23 L HA -0.109 4.226 4.340 -0.009 0.000 0.224 23 L C 1.832 178.582 176.870 -0.200 0.000 1.145 23 L CA 0.985 55.412 54.840 -0.688 0.000 0.834 23 L CB -0.724 40.778 42.059 -0.929 0.000 0.944 23 L HN -0.194 nan 8.230 nan 0.000 0.451 24 D N 0.064 120.408 120.400 -0.095 0.000 2.264 24 D HA -0.154 4.480 4.640 -0.009 0.000 0.208 24 D C 1.434 177.744 176.300 0.017 0.000 0.966 24 D CA 0.933 54.929 54.000 -0.006 0.000 0.864 24 D CB -0.040 40.767 40.800 0.012 0.000 0.933 24 D HN 0.238 nan 8.370 nan 0.000 0.499 25 D N -0.227 120.183 120.400 0.017 0.000 2.363 25 D HA 0.060 4.695 4.640 -0.009 0.000 0.220 25 D C 1.842 178.168 176.300 0.043 0.000 0.994 25 D CA 0.265 54.289 54.000 0.040 0.000 0.890 25 D CB -0.021 40.819 40.800 0.067 0.000 0.906 25 D HN 0.111 nan 8.370 nan 0.000 0.530 26 A N 0.376 123.223 122.820 0.045 0.000 2.015 26 A HA 0.047 4.362 4.320 -0.009 0.000 0.219 26 A C 2.153 179.785 177.584 0.079 0.000 1.163 26 A CA 1.524 53.616 52.037 0.090 0.000 0.646 26 A CB -0.435 18.694 19.000 0.215 0.000 0.806 26 A HN 0.273 nan 8.150 nan 0.000 0.448 27 G N -0.807 108.029 108.800 0.060 0.000 3.088 27 G HA2 0.238 4.192 3.960 -0.009 0.000 0.217 27 G HA3 0.238 4.192 3.960 -0.009 0.000 0.217 27 G C 0.526 175.436 174.900 0.017 0.000 1.159 27 G CA -0.249 44.869 45.100 0.030 0.000 0.760 27 G HN 0.467 nan 8.290 nan 0.000 0.550 28 K N 0.827 121.240 120.400 0.023 0.000 2.095 28 K HA 0.268 4.583 4.320 -0.009 0.000 0.252 28 K C 0.344 176.952 176.600 0.014 0.000 0.977 28 K CA -0.735 55.563 56.287 0.018 0.000 0.900 28 K CB 1.359 33.874 32.500 0.025 0.000 1.060 28 K HN -0.113 nan 8.250 nan 0.000 0.449 29 D N 0.755 121.160 120.400 0.009 0.000 1.637 29 D HA -0.313 4.322 4.640 -0.009 0.000 0.621 29 D C 0.695 176.997 176.300 0.003 0.000 0.674 29 D CA 2.034 56.038 54.000 0.006 0.000 1.736 29 D CB -0.499 40.310 40.800 0.015 0.000 0.266 29 D HN 0.441 nan 8.370 nan 0.000 0.267 30 S N 0.842 116.557 115.700 0.025 0.000 2.506 30 S HA 0.444 4.909 4.470 -0.009 0.000 0.245 30 S C 0.423 175.059 174.600 0.060 0.000 1.088 30 S CA 0.777 59.004 58.200 0.045 0.000 1.099 30 S CB -0.355 62.888 63.200 0.071 0.000 0.805 30 S HN 0.739 nan 8.310 nan 0.000 0.461 31 G N 1.416 110.240 108.800 0.039 0.000 2.749 31 G HA2 -0.013 3.942 3.960 -0.009 0.000 0.242 31 G HA3 -0.013 3.942 3.960 -0.009 0.000 0.242 31 G C -0.038 174.910 174.900 0.079 0.000 1.364 31 G CA -0.471 44.663 45.100 0.056 0.000 0.888 31 G HN 1.093 nan 8.290 nan 0.000 0.566 32 A N 1.192 124.070 122.820 0.097 0.000 2.303 32 A HA 0.890 5.204 4.320 -0.009 0.000 0.317 32 A C -1.336 176.349 177.584 0.169 0.000 1.149 32 A CA -0.632 51.493 52.037 0.146 0.000 0.822 32 A CB 1.240 20.345 19.000 0.174 0.000 1.131 32 A HN 0.844 nan 8.150 nan 0.000 0.493 33 P HA 0.213 nan 4.420 nan 0.000 0.276 33 P C -0.478 176.889 177.300 0.111 0.000 1.252 33 P CA -0.302 62.862 63.100 0.107 0.000 0.802 33 P CB 0.610 32.349 31.700 0.065 0.000 1.035 34 I N 2.132 122.729 120.570 0.044 0.000 2.533 34 I HA 0.103 4.268 4.170 -0.009 0.000 0.284 34 I C -1.945 174.099 176.117 -0.121 0.000 1.109 34 I CA -2.106 59.176 61.300 -0.030 0.000 1.412 34 I CB -0.474 37.523 38.000 -0.006 0.000 1.396 34 I HN 0.155 nan 8.210 nan 0.000 0.543 35 P HA 0.015 nan 4.420 nan 0.000 0.268 35 P C 0.383 177.557 177.300 -0.210 0.000 1.205 35 P CA -0.081 62.816 63.100 -0.340 0.000 0.771 35 P CB 0.505 31.827 31.700 -0.631 0.000 0.858 36 D N 3.507 123.815 120.400 -0.153 0.000 2.182 36 D HA -0.200 4.434 4.640 -0.009 0.000 0.201 36 D C 1.307 177.544 176.300 -0.105 0.000 0.986 36 D CA 1.591 55.530 54.000 -0.101 0.000 0.847 36 D CB -0.501 40.255 40.800 -0.073 0.000 0.942 36 D HN 0.334 nan 8.370 nan 0.000 0.467 37 R N -0.225 120.190 120.500 -0.141 0.000 2.115 37 R HA 0.026 4.361 4.340 -0.009 0.000 0.230 37 R C 2.150 178.376 176.300 -0.125 0.000 1.111 37 R CA 0.565 56.591 56.100 -0.123 0.000 0.976 37 R CB -0.099 30.119 30.300 -0.137 0.000 0.870 37 R HN 0.245 nan 8.270 nan 0.000 0.445 38 I N 0.773 121.240 120.570 -0.172 0.000 2.252 38 I HA -0.147 4.018 4.170 -0.009 0.000 0.245 38 I C 2.507 178.571 176.117 -0.088 0.000 1.102 38 I CA 1.109 62.313 61.300 -0.159 0.000 1.385 38 I CB -1.372 36.482 38.000 -0.242 0.000 1.064 38 I HN 0.090 nan 8.210 nan 0.000 0.414 39 A N 0.592 123.372 122.820 -0.066 0.000 1.933 39 A HA -0.214 4.100 4.320 -0.009 0.000 0.218 39 A C 1.921 179.509 177.584 0.006 0.000 1.175 39 A CA 1.845 53.880 52.037 -0.002 0.000 0.628 39 A CB -0.599 18.401 19.000 -0.001 0.000 0.814 39 A HN 0.339 nan 8.150 nan 0.000 0.444 40 D N -0.361 120.026 120.400 -0.021 0.000 2.264 40 D HA -0.076 4.559 4.640 -0.009 0.000 0.208 40 D C 1.764 178.059 176.300 -0.008 0.000 0.966 40 D CA 0.827 54.819 54.000 -0.015 0.000 0.864 40 D CB -0.001 40.781 40.800 -0.029 0.000 0.933 40 D HN 0.267 nan 8.370 nan 0.000 0.499 41 K N -0.066 120.327 120.400 -0.012 0.000 2.137 41 K HA 0.128 4.443 4.320 -0.009 0.000 0.202 41 K C 2.030 178.652 176.600 0.036 0.000 1.052 41 K CA 0.310 56.595 56.287 -0.003 0.000 0.961 41 K CB 0.098 32.584 32.500 -0.024 0.000 0.741 41 K HN 0.252 nan 8.250 nan 0.000 0.452 42 L N 0.111 121.378 121.223 0.073 0.000 2.556 42 L HA 0.192 4.527 4.340 -0.009 0.000 0.226 42 L C 1.148 178.140 176.870 0.203 0.000 1.089 42 L CA -0.290 54.660 54.840 0.184 0.000 0.864 42 L CB 0.117 42.318 42.059 0.238 0.000 1.067 42 L HN 0.020 nan 8.230 nan 0.000 0.477 43 R N 1.363 121.939 120.500 0.125 0.000 2.538 43 R HA -0.099 4.235 4.340 -0.009 0.000 0.282 43 R C 0.001 176.344 176.300 0.071 0.000 1.009 43 R CA 0.761 56.923 56.100 0.104 0.000 1.063 43 R CB 0.234 30.570 30.300 0.060 0.000 0.945 43 R HN 0.159 nan 8.270 nan 0.000 0.414 44 D N 0.692 121.130 120.400 0.063 0.000 2.748 44 D HA -0.165 4.469 4.640 -0.009 0.000 0.189 44 D C -0.808 175.472 176.300 -0.032 0.000 0.982 44 D CA 1.386 55.394 54.000 0.012 0.000 1.017 44 D CB -0.514 40.284 40.800 -0.004 0.000 1.076 44 D HN 0.612 nan 8.370 nan 0.000 0.446 45 K N 0.829 121.214 120.400 -0.025 0.000 2.326 45 K HA 0.258 4.572 4.320 -0.009 0.000 0.275 45 K C 0.421 176.791 176.600 -0.383 0.000 1.018 45 K CA -0.058 56.097 56.287 -0.220 0.000 0.962 45 K CB 0.841 33.173 32.500 -0.279 0.000 0.953 45 K HN 0.076 nan 8.250 nan 0.000 0.475 46 E N 2.452 122.361 120.200 -0.485 0.000 2.259 46 E HA 0.228 4.572 4.350 -0.009 0.000 0.281 46 E C -1.393 174.755 176.600 -0.754 0.000 1.027 46 E CA -0.253 55.874 56.400 -0.454 0.000 0.838 46 E CB 0.453 29.998 29.700 -0.259 0.000 1.066 46 E HN 0.231 nan 8.360 nan 0.000 0.401 47 F N 2.664 122.495 119.950 -0.197 0.000 2.538 47 F HA 0.393 4.909 4.527 -0.018 0.000 0.325 47 F C 1.217 176.990 175.800 -0.045 0.000 1.066 47 F CA -0.805 57.141 58.000 -0.091 0.000 0.946 47 F CB 1.862 40.853 39.000 -0.015 0.000 1.199 47 F HN 0.465 nan 8.300 nan 0.000 0.473 48 K N 0.346 120.878 120.400 0.220 0.000 2.228 48 K HA 0.088 4.402 4.320 -0.009 0.000 0.202 48 K C 0.111 176.865 176.600 0.257 0.000 1.051 48 K CA 0.866 57.257 56.287 0.173 0.000 0.960 48 K CB 0.117 32.694 32.500 0.128 0.000 0.743 48 K HN 0.662 nan 8.250 nan 0.000 0.458 49 S N -1.707 114.219 115.700 0.376 0.000 2.611 49 S HA 0.184 4.649 4.470 -0.009 0.000 0.268 49 S C 0.087 175.004 174.600 0.529 0.000 1.156 49 S CA -0.930 57.514 58.200 0.407 0.000 0.817 49 S CB 0.304 63.658 63.200 0.257 0.000 1.122 49 S HN 0.035 nan 8.310 nan 0.000 0.466 50 F N 1.580 121.661 119.950 0.217 0.000 2.216 50 F HA 0.020 4.546 4.527 -0.001 0.000 0.300 50 F C 1.848 177.778 175.800 0.217 0.000 1.085 50 F CA 2.040 60.117 58.000 0.127 0.000 1.326 50 F CB -0.402 38.573 39.000 -0.042 0.000 1.027 50 F HN 0.871 nan 8.300 nan 0.000 0.497 51 D N -0.292 120.221 120.400 0.188 0.000 2.178 51 D HA -0.209 4.425 4.640 -0.009 0.000 0.202 51 D C 1.870 178.189 176.300 0.032 0.000 0.974 51 D CA 1.407 55.454 54.000 0.078 0.000 0.841 51 D CB -0.246 40.631 40.800 0.129 0.000 0.953 51 D HN 0.304 nan 8.370 nan 0.000 0.478 52 D N -1.176 119.299 120.400 0.126 0.000 2.117 52 D HA -0.188 4.447 4.640 -0.009 0.000 0.197 52 D C 1.738 178.065 176.300 0.046 0.000 0.987 52 D CA 0.682 54.777 54.000 0.159 0.000 0.829 52 D CB -0.373 40.613 40.800 0.310 0.000 0.961 52 D HN 0.266 nan 8.370 nan 0.000 0.460 53 F N 1.423 121.212 119.950 -0.268 0.000 2.095 53 F HA -0.121 4.403 4.527 -0.005 0.000 0.298 53 F C 2.366 177.804 175.800 -0.603 0.000 1.104 53 F CA 1.658 59.157 58.000 -0.835 0.000 1.232 53 F CB -0.303 38.280 39.000 -0.695 0.000 0.987 53 F HN -0.153 nan 8.300 nan 0.000 0.475 54 R N 0.955 121.112 120.500 -0.572 0.000 2.091 54 R HA -0.238 4.097 4.340 -0.009 0.000 0.238 54 R C 2.452 178.574 176.300 -0.297 0.000 1.136 54 R CA 2.006 57.808 56.100 -0.496 0.000 0.959 54 R CB -0.526 29.635 30.300 -0.232 0.000 0.856 54 R HN 0.385 nan 8.270 nan 0.000 0.437 55 K N -0.073 120.228 120.400 -0.166 0.000 2.057 55 K HA -0.122 4.192 4.320 -0.009 0.000 0.207 55 K C 1.912 178.437 176.600 -0.125 0.000 1.049 55 K CA 1.513 57.757 56.287 -0.071 0.000 0.931 55 K CB -0.185 32.277 32.500 -0.062 0.000 0.714 55 K HN 0.254 nan 8.250 nan 0.000 0.440 56 A N 0.693 123.374 122.820 -0.231 0.000 1.930 56 A HA -0.075 4.239 4.320 -0.009 0.000 0.217 56 A C 2.218 179.594 177.584 -0.347 0.000 1.175 56 A CA 1.420 53.337 52.037 -0.200 0.000 0.627 56 A CB -0.530 18.430 19.000 -0.066 0.000 0.815 56 A HN 0.179 nan 8.150 nan 0.000 0.443 57 V N -1.881 117.642 119.914 -0.652 0.000 2.255 57 V HA -0.317 3.798 4.120 -0.009 0.000 0.247 57 V C 2.280 178.087 176.094 -0.478 0.000 1.051 57 V CA 2.051 63.925 62.300 -0.710 0.000 1.018 57 V CB -1.046 30.152 31.823 -1.041 0.000 0.641 57 V HN 0.823 nan 8.190 nan 0.000 0.445 58 W N 0.096 121.295 121.300 -0.169 0.000 2.436 58 W HA -0.070 4.579 4.660 -0.019 0.000 0.284 58 W C 2.495 178.975 176.519 -0.064 0.000 1.225 58 W CA 0.878 58.176 57.345 -0.078 0.000 1.271 58 W CB -0.191 29.231 29.460 -0.063 0.000 1.114 58 W HN 0.244 nan 8.180 nan 0.000 0.559 59 E N 0.401 120.656 120.200 0.093 0.000 2.085 59 E HA -0.219 4.126 4.350 -0.009 0.000 0.194 59 E C 1.975 178.584 176.600 0.015 0.000 0.994 59 E CA 1.319 57.744 56.400 0.042 0.000 0.801 59 E CB -0.196 29.505 29.700 0.002 0.000 0.743 59 E HN 0.217 nan 8.360 nan 0.000 0.453 60 E N 0.391 120.567 120.200 -0.041 0.000 2.150 60 E HA -0.122 4.223 4.350 -0.009 0.000 0.193 60 E C 2.306 178.885 176.600 -0.035 0.000 0.985 60 E CA 0.523 56.890 56.400 -0.056 0.000 0.814 60 E CB -0.181 29.455 29.700 -0.108 0.000 0.752 60 E HN 0.133 nan 8.360 nan 0.000 0.466 61 V N 2.044 121.956 119.914 -0.002 0.000 2.332 61 V HA -0.276 3.838 4.120 -0.009 0.000 0.248 61 V C 2.655 178.819 176.094 0.118 0.000 1.055 61 V CA 2.099 64.453 62.300 0.090 0.000 1.038 61 V CB -0.839 31.167 31.823 0.305 0.000 0.651 61 V HN 0.353 nan 8.190 nan 0.000 0.450 62 S N 0.106 115.881 115.700 0.124 0.000 2.419 62 S HA -0.217 4.247 4.470 -0.009 0.000 0.233 62 S C 1.796 176.430 174.600 0.056 0.000 1.016 62 S CA 1.380 59.638 58.200 0.097 0.000 0.974 62 S CB -0.430 62.822 63.200 0.087 0.000 0.786 62 S HN 0.675 nan 8.310 nan 0.000 0.492 63 K N 0.936 121.356 120.400 0.033 0.000 2.426 63 K HA 0.149 4.463 4.320 -0.009 0.000 0.193 63 K C 0.114 176.717 176.600 0.004 0.000 1.028 63 K CA 0.303 56.599 56.287 0.014 0.000 1.047 63 K CB 0.020 32.521 32.500 0.002 0.000 0.821 63 K HN 0.387 nan 8.250 nan 0.000 0.513 64 D N 1.199 121.601 120.400 0.003 0.000 2.412 64 D HA 0.104 4.739 4.640 -0.009 0.000 0.224 64 D C -2.093 174.213 176.300 0.009 0.000 1.093 64 D CA -2.359 51.631 54.000 -0.015 0.000 0.850 64 D CB 1.748 42.514 40.800 -0.057 0.000 1.046 64 D HN -0.175 nan 8.370 nan 0.000 0.507 65 P HA -0.147 nan 4.420 nan 0.000 0.216 65 P C 1.044 178.364 177.300 0.033 0.000 1.153 65 P CA 0.954 64.068 63.100 0.022 0.000 0.858 65 P CB 0.530 32.237 31.700 0.013 0.000 0.789 66 E N -0.771 119.437 120.200 0.013 0.000 2.112 66 E HA -0.021 4.324 4.350 -0.009 0.000 0.190 66 E C 2.056 178.692 176.600 0.060 0.000 0.979 66 E CA 0.836 57.249 56.400 0.022 0.000 0.814 66 E CB -0.633 29.059 29.700 -0.014 0.000 0.762 66 E HN 0.316 nan 8.360 nan 0.000 0.460 67 L N 0.984 122.225 121.223 0.030 0.000 2.313 67 L HA -0.059 4.276 4.340 -0.009 0.000 0.214 67 L C 2.114 179.188 176.870 0.340 0.000 1.119 67 L CA 1.130 56.046 54.840 0.126 0.000 0.809 67 L CB -0.163 41.829 42.059 -0.111 0.000 0.933 67 L HN 0.066 nan 8.230 nan 0.000 0.449 68 S N -1.721 114.094 115.700 0.192 0.000 2.540 68 S HA -0.004 4.460 4.470 -0.009 0.000 0.218 68 S C 1.701 176.375 174.600 0.124 0.000 0.977 68 S CA -0.370 57.934 58.200 0.174 0.000 0.918 68 S CB 0.137 63.415 63.200 0.129 0.000 0.806 68 S HN 0.259 nan 8.310 nan 0.000 0.496 69 K N 2.471 122.941 120.400 0.115 0.000 2.044 69 K HA -0.118 4.196 4.320 -0.009 0.000 0.210 69 K C 0.800 177.444 176.600 0.073 0.000 1.049 69 K CA 1.739 58.076 56.287 0.082 0.000 0.927 69 K CB -0.244 32.303 32.500 0.078 0.000 0.713 69 K HN 0.348 nan 8.250 nan 0.000 0.443 70 N N 0.753 119.502 118.700 0.083 0.000 2.270 70 N HA 0.068 4.802 4.740 -0.009 0.000 0.198 70 N C -0.216 175.324 175.510 0.051 0.000 1.117 70 N CA 0.145 53.231 53.050 0.060 0.000 0.845 70 N CB 0.292 38.812 38.487 0.056 0.000 0.980 70 N HN 0.170 nan 8.380 nan 0.000 0.486 71 L N 2.168 123.427 121.223 0.060 0.000 2.380 71 L HA 0.090 4.424 4.340 -0.009 0.000 0.273 71 L C 0.736 177.634 176.870 0.046 0.000 1.138 71 L CA -0.687 54.184 54.840 0.051 0.000 0.832 71 L CB 0.301 42.394 42.059 0.056 0.000 1.124 71 L HN 0.137 nan 8.230 nan 0.000 0.454 72 N N 3.524 122.250 118.700 0.044 0.000 2.354 72 N HA 0.170 4.905 4.740 -0.009 0.000 0.246 72 N C -2.185 173.347 175.510 0.036 0.000 1.285 72 N CA -1.605 51.469 53.050 0.039 0.000 0.925 72 N CB -0.092 38.419 38.487 0.040 0.000 1.174 72 N HN 0.171 nan 8.380 nan 0.000 0.478 73 P HA -0.198 nan 4.420 nan 0.000 0.215 73 P C 1.396 178.711 177.300 0.025 0.000 1.157 73 P CA 1.741 64.857 63.100 0.027 0.000 0.874 73 P CB 0.021 31.735 31.700 0.023 0.000 0.790 74 S N -1.408 114.310 115.700 0.030 0.000 2.368 74 S HA -0.153 4.312 4.470 -0.009 0.000 0.225 74 S C 1.915 176.515 174.600 -0.001 0.000 1.030 74 S CA 1.422 59.636 58.200 0.024 0.000 0.999 74 S CB -0.989 62.245 63.200 0.057 0.000 0.844 74 S HN 0.049 nan 8.310 nan 0.000 0.459 75 N N 1.188 119.895 118.700 0.012 0.000 2.244 75 N HA 0.026 4.760 4.740 -0.009 0.000 0.183 75 N C 1.664 177.163 175.510 -0.018 0.000 1.016 75 N CA 0.831 53.864 53.050 -0.028 0.000 0.866 75 N CB -0.241 38.248 38.487 0.003 0.000 0.980 75 N HN 0.489 nan 8.380 nan 0.000 0.430 76 K N 0.194 120.603 120.400 0.015 0.000 2.057 76 K HA -0.041 4.273 4.320 -0.009 0.000 0.207 76 K C 2.076 178.693 176.600 0.029 0.000 1.049 76 K CA 0.976 57.282 56.287 0.032 0.000 0.931 76 K CB -0.195 32.328 32.500 0.038 0.000 0.714 76 K HN 0.035 nan 8.250 nan 0.000 0.440 77 S N 0.468 116.180 115.700 0.020 0.000 2.383 77 S HA -0.120 4.344 4.470 -0.009 0.000 0.227 77 S C 1.999 176.623 174.600 0.040 0.000 1.026 77 S CA 1.565 59.781 58.200 0.026 0.000 0.981 77 S CB -0.104 63.106 63.200 0.016 0.000 0.818 77 S HN 0.190 nan 8.310 nan 0.000 0.472 78 S N 1.082 116.784 115.700 0.003 0.000 2.359 78 S HA -0.120 4.345 4.470 -0.009 0.000 0.224 78 S C 2.021 176.670 174.600 0.082 0.000 1.035 78 S CA 1.602 59.821 58.200 0.031 0.000 1.018 78 S CB -0.676 62.439 63.200 -0.142 0.000 0.876 78 S HN 0.696 nan 8.310 nan 0.000 0.448 79 V N 1.562 121.490 119.914 0.023 0.000 2.626 79 V HA -0.071 4.044 4.120 -0.009 0.000 0.252 79 V C 2.253 178.406 176.094 0.099 0.000 1.067 79 V CA 1.688 64.036 62.300 0.080 0.000 1.081 79 V CB -1.412 30.498 31.823 0.145 0.000 0.686 79 V HN 0.584 nan 8.190 nan 0.000 0.468 80 S N 1.085 116.828 115.700 0.072 0.000 2.419 80 S HA -0.155 4.310 4.470 -0.009 0.000 0.233 80 S C 1.755 176.375 174.600 0.034 0.000 1.016 80 S CA 1.456 59.688 58.200 0.054 0.000 0.974 80 S CB -0.604 62.623 63.200 0.045 0.000 0.786 80 S HN 0.754 nan 8.310 nan 0.000 0.492 81 K N 0.574 120.998 120.400 0.039 0.000 2.374 81 K HA 0.364 4.678 4.320 -0.009 0.000 0.196 81 K C 1.153 177.629 176.600 -0.207 0.000 1.023 81 K CA 0.333 56.597 56.287 -0.038 0.000 1.103 81 K CB 0.148 32.686 32.500 0.063 0.000 0.848 81 K HN 0.502 nan 8.250 nan 0.000 0.528 82 G N 0.836 109.579 108.800 -0.095 0.000 2.157 82 G HA2 -0.275 3.680 3.960 -0.009 0.000 0.248 82 G HA3 -0.275 3.680 3.960 -0.009 0.000 0.248 82 G C -0.406 174.425 174.900 -0.114 0.000 0.979 82 G CA -0.282 44.768 45.100 -0.084 0.000 0.650 82 G HN 0.210 nan 8.290 nan 0.000 0.529 83 Y N 1.790 122.068 120.300 -0.036 0.000 2.309 83 Y HA 0.554 5.108 4.550 0.007 0.000 0.327 83 Y C 1.297 176.951 175.900 -0.410 0.000 1.172 83 Y CA -0.146 57.861 58.100 -0.154 0.000 1.280 83 Y CB 1.237 39.583 38.460 -0.191 0.000 1.234 83 Y HN 0.131 nan 8.280 nan 0.000 0.512 84 S N 5.864 121.348 115.700 -0.360 0.000 2.549 84 S HA 0.149 4.614 4.470 -0.009 0.000 0.283 84 S C -2.347 171.850 174.600 -0.670 0.000 1.320 84 S CA -1.078 56.569 58.200 -0.921 0.000 1.058 84 S CB 0.089 63.048 63.200 -0.401 0.000 0.882 84 S HN 0.374 nan 8.310 nan 0.000 0.498 85 P HA 0.230 nan 4.420 nan 0.000 0.277 85 P C -0.594 176.596 177.300 -0.184 0.000 1.240 85 P CA -0.550 62.309 63.100 -0.401 0.000 0.798 85 P CB 0.347 31.864 31.700 -0.305 0.000 0.979 86 F N 0.630 120.509 119.950 -0.118 0.000 2.563 86 F HA 0.047 4.572 4.527 -0.003 0.000 0.363 86 F C 2.045 177.726 175.800 -0.198 0.000 1.123 86 F CA 0.073 57.981 58.000 -0.152 0.000 1.307 86 F CB 0.285 39.215 39.000 -0.117 0.000 1.115 86 F HN 0.309 nan 8.300 nan 0.000 0.592 87 T N 1.248 115.673 114.554 -0.215 0.000 2.824 87 T HA 0.406 4.751 4.350 -0.009 0.000 0.277 87 T C -2.524 172.083 174.700 -0.156 0.000 0.975 87 T CA -2.085 59.753 62.100 -0.437 0.000 0.966 87 T CB 1.134 69.588 68.868 -0.689 0.000 1.054 87 T HN 0.168 nan 8.240 nan 0.000 0.533 88 P HA 0.218 nan 4.420 nan 0.000 0.269 88 P C 0.526 177.763 177.300 -0.106 0.000 1.209 88 P CA -0.368 62.688 63.100 -0.074 0.000 0.776 88 P CB 0.462 32.137 31.700 -0.042 0.000 0.876 89 K N 1.845 122.182 120.400 -0.105 0.000 2.152 89 K HA -0.184 4.130 4.320 -0.009 0.000 0.206 89 K C 1.367 177.914 176.600 -0.089 0.000 1.048 89 K CA 1.720 57.938 56.287 -0.115 0.000 0.933 89 K CB -0.385 32.048 32.500 -0.113 0.000 0.721 89 K HN 0.551 nan 8.250 nan 0.000 0.447 90 N N 0.370 119.029 118.700 -0.069 0.000 2.571 90 N HA -0.136 4.599 4.740 -0.009 0.000 0.189 90 N C 0.895 176.372 175.510 -0.055 0.000 1.154 90 N CA 0.872 53.890 53.050 -0.054 0.000 0.907 90 N CB 0.158 38.621 38.487 -0.040 0.000 0.977 90 N HN 0.122 nan 8.380 nan 0.000 0.449 91 Q N -0.241 119.516 119.800 -0.073 0.000 2.171 91 Q HA 0.218 4.552 4.340 -0.009 0.000 0.218 91 Q C -0.323 175.624 176.000 -0.088 0.000 0.822 91 Q CA 0.000 55.758 55.803 -0.075 0.000 0.987 91 Q CB 0.776 29.460 28.738 -0.090 0.000 1.144 91 Q HN 0.612 nan 8.270 nan 0.000 0.494 92 Q N 0.173 119.920 119.800 -0.088 0.000 2.260 92 Q HA 0.487 4.821 4.340 -0.009 0.000 0.238 92 Q C -0.599 175.371 176.000 -0.050 0.000 0.948 92 Q CA -0.340 55.417 55.803 -0.077 0.000 0.895 92 Q CB 1.953 30.636 28.738 -0.092 0.000 1.218 92 Q HN -0.153 nan 8.270 nan 0.000 0.470 93 V N 1.598 121.492 119.914 -0.032 0.000 2.488 93 V HA 0.439 4.553 4.120 -0.009 0.000 0.293 93 V C 0.593 176.677 176.094 -0.016 0.000 1.027 93 V CA 0.134 62.421 62.300 -0.022 0.000 0.862 93 V CB 0.697 32.514 31.823 -0.010 0.000 1.008 93 V HN 1.092 nan 8.190 nan 0.000 0.428 94 G N 4.824 113.611 108.800 -0.021 0.000 2.651 94 G HA2 -0.253 3.701 3.960 -0.009 0.000 0.315 94 G HA3 -0.253 3.701 3.960 -0.009 0.000 0.315 94 G C 1.112 176.004 174.900 -0.013 0.000 1.258 94 G CA 0.696 45.786 45.100 -0.017 0.000 1.002 94 G HN 1.594 nan 8.290 nan 0.000 0.551 95 G N 0.075 108.875 108.800 -0.000 0.000 2.848 95 G HA2 0.284 4.239 3.960 -0.009 0.000 0.208 95 G HA3 0.284 4.239 3.960 -0.009 0.000 0.208 95 G C 0.886 175.802 174.900 0.027 0.000 1.152 95 G CA 0.849 45.956 45.100 0.011 0.000 0.789 95 G HN 0.643 nan 8.290 nan 0.000 0.531 96 R N 0.468 120.981 120.500 0.023 0.000 2.215 96 R HA 0.394 4.728 4.340 -0.009 0.000 0.337 96 R C 0.246 176.560 176.300 0.024 0.000 1.010 96 R CA -0.143 55.979 56.100 0.037 0.000 0.871 96 R CB 0.835 31.160 30.300 0.041 0.000 1.134 96 R HN 0.120 nan 8.270 nan 0.000 0.477 97 K N 0.993 121.427 120.400 0.056 0.000 2.477 97 K HA 0.114 4.429 4.320 -0.009 0.000 0.208 97 K C 0.162 176.826 176.600 0.106 0.000 1.117 97 K CA -0.004 56.325 56.287 0.069 0.000 1.039 97 K CB 1.277 33.851 32.500 0.123 0.000 0.937 97 K HN 0.328 nan 8.250 nan 0.000 0.570 98 V N -1.949 117.983 119.914 0.031 0.000 2.960 98 V HA 0.474 4.589 4.120 -0.009 0.000 0.315 98 V C -0.349 175.687 176.094 -0.097 0.000 1.087 98 V CA -1.364 60.897 62.300 -0.065 0.000 0.982 98 V CB 0.666 32.431 31.823 -0.096 0.000 1.039 98 V HN 0.009 nan 8.190 nan 0.000 0.437 99 Y N 0.928 121.206 120.300 -0.038 0.000 2.702 99 Y HA 0.294 4.838 4.550 -0.010 0.000 0.336 99 Y C 0.913 176.912 175.900 0.165 0.000 1.235 99 Y CA 0.730 58.867 58.100 0.062 0.000 1.492 99 Y CB 0.223 38.745 38.460 0.104 0.000 1.308 99 Y HN 0.689 nan 8.280 nan 0.000 0.589 100 E N 2.924 123.316 120.200 0.321 0.000 2.238 100 E HA 0.441 4.785 4.350 -0.009 0.000 0.267 100 E C -1.236 175.498 176.600 0.223 0.000 0.887 100 E CA -0.870 55.699 56.400 0.281 0.000 0.769 100 E CB 1.894 31.765 29.700 0.285 0.000 1.187 100 E HN 0.432 nan 8.360 nan 0.000 0.416 101 L N 2.696 124.078 121.223 0.265 0.000 2.305 101 L HA 0.362 4.697 4.340 -0.009 0.000 0.281 101 L C -0.228 176.724 176.870 0.137 0.000 1.085 101 L CA -0.444 54.526 54.840 0.216 0.000 0.813 101 L CB 0.351 42.607 42.059 0.329 0.000 1.157 101 L HN 0.546 nan 8.230 nan 0.000 0.436 102 H N 1.413 120.400 119.070 -0.138 0.000 2.600 102 H HA 0.390 4.940 4.556 -0.010 0.000 0.357 102 H C -1.145 174.074 175.328 -0.181 0.000 1.106 102 H CA -0.711 55.237 56.048 -0.167 0.000 1.193 102 H CB 1.039 30.587 29.762 -0.356 0.000 1.594 102 H HN 0.489 nan 8.280 nan 0.000 0.526 103 H N 3.705 122.522 119.070 -0.421 0.000 2.723 103 H HA 0.089 4.639 4.556 -0.010 0.000 0.294 103 H C 0.480 175.378 175.328 -0.718 0.000 1.079 103 H CA -0.133 55.643 56.048 -0.453 0.000 1.411 103 H CB 1.021 30.596 29.762 -0.312 0.000 1.439 103 H HN 0.755 nan 8.280 nan 0.000 0.474 104 D N 2.773 122.931 120.400 -0.403 0.000 2.078 104 D HA -0.147 4.487 4.640 -0.009 0.000 0.193 104 D C 0.465 176.718 176.300 -0.078 0.000 0.990 104 D CA 1.071 54.936 54.000 -0.225 0.000 0.827 104 D CB 0.263 41.026 40.800 -0.062 0.000 0.975 104 D HN 0.395 nan 8.370 nan 0.000 0.451 105 K N 0.660 121.033 120.400 -0.045 0.000 2.310 105 K HA 0.228 4.542 4.320 -0.009 0.000 0.290 105 K C -2.517 174.067 176.600 -0.027 0.000 1.077 105 K CA -1.686 54.590 56.287 -0.018 0.000 0.922 105 K CB 1.227 33.717 32.500 -0.017 0.000 1.057 105 K HN -0.063 nan 8.250 nan 0.000 0.479 106 P HA -0.048 nan 4.420 nan 0.000 0.267 106 P C 0.530 177.773 177.300 -0.096 0.000 1.200 106 P CA 0.144 63.233 63.100 -0.018 0.000 0.772 106 P CB 0.537 32.262 31.700 0.041 0.000 0.855 107 I N 1.295 121.749 120.570 -0.193 0.000 2.361 107 I HA -0.270 3.895 4.170 -0.009 0.000 0.251 107 I C 2.025 178.059 176.117 -0.138 0.000 1.133 107 I CA 1.888 63.045 61.300 -0.238 0.000 1.413 107 I CB -0.576 37.201 38.000 -0.372 0.000 1.073 107 I HN 0.404 nan 8.210 nan 0.000 0.424 108 S N -0.076 115.564 115.700 -0.100 0.000 2.469 108 S HA -0.194 4.270 4.470 -0.009 0.000 0.238 108 S C 1.595 176.168 174.600 -0.044 0.000 0.998 108 S CA 0.794 58.956 58.200 -0.063 0.000 0.957 108 S CB -0.292 62.881 63.200 -0.044 0.000 0.764 108 S HN 0.558 nan 8.310 nan 0.000 0.514 109 Q N 0.263 120.037 119.800 -0.043 0.000 2.188 109 Q HA 0.410 4.744 4.340 -0.009 0.000 0.212 109 Q C 0.931 176.909 176.000 -0.036 0.000 0.846 109 Q CA 0.159 55.945 55.803 -0.029 0.000 0.989 109 Q CB 0.618 29.348 28.738 -0.013 0.000 1.114 109 Q HN 0.704 nan 8.270 nan 0.000 0.488 110 G N 0.055 108.823 108.800 -0.053 0.000 2.159 110 G HA2 -0.249 3.705 3.960 -0.009 0.000 0.256 110 G HA3 -0.249 3.705 3.960 -0.009 0.000 0.256 110 G C 0.394 175.256 174.900 -0.063 0.000 0.977 110 G CA -0.288 44.779 45.100 -0.054 0.000 0.652 110 G HN 0.516 nan 8.290 nan 0.000 0.531 111 G N -0.165 108.587 108.800 -0.080 0.000 2.491 111 G HA2 0.468 4.423 3.960 -0.009 0.000 0.242 111 G HA3 0.468 4.423 3.960 -0.009 0.000 0.242 111 G C 0.106 174.932 174.900 -0.123 0.000 1.266 111 G CA -0.063 44.987 45.100 -0.082 0.000 0.844 111 G HN 0.513 nan 8.290 nan 0.000 0.571 112 E N 0.832 120.983 120.200 -0.082 0.000 2.331 112 E HA 0.142 4.487 4.350 -0.009 0.000 0.272 112 E C 0.942 177.451 176.600 -0.152 0.000 1.036 112 E CA -0.749 55.597 56.400 -0.090 0.000 0.864 112 E CB 1.991 31.678 29.700 -0.022 0.000 1.035 112 E HN 0.183 nan 8.360 nan 0.000 0.408 113 V N 2.401 122.163 119.914 -0.253 0.000 2.379 113 V HA -0.228 3.887 4.120 -0.009 0.000 0.245 113 V C 0.790 176.654 176.094 -0.383 0.000 1.044 113 V CA 1.564 63.559 62.300 -0.509 0.000 1.036 113 V CB -0.393 31.029 31.823 -0.668 0.000 0.664 113 V HN 0.665 nan 8.190 nan 0.000 0.453 114 Y N -0.984 119.261 120.300 -0.091 0.000 2.681 114 Y HA 0.366 4.911 4.550 -0.009 0.000 0.267 114 Y C 0.445 176.213 175.900 -0.219 0.000 1.166 114 Y CA -1.003 56.940 58.100 -0.262 0.000 1.209 114 Y CB 0.263 38.611 38.460 -0.187 0.000 1.161 114 Y HN 0.151 nan 8.280 nan 0.000 0.534 115 D N 0.789 121.187 120.400 -0.003 0.000 2.336 115 D HA 0.106 4.740 4.640 -0.009 0.000 0.249 115 D C 0.836 177.133 176.300 -0.006 0.000 1.213 115 D CA 0.123 54.128 54.000 0.008 0.000 0.870 115 D CB 0.852 41.660 40.800 0.014 0.000 1.076 115 D HN 0.285 nan 8.370 nan 0.000 0.483 116 M N 1.879 121.490 119.600 0.019 0.000 2.630 116 M HA -0.038 4.437 4.480 -0.009 0.000 0.254 116 M C 0.490 176.809 176.300 0.032 0.000 1.092 116 M CA 0.548 55.879 55.300 0.052 0.000 1.087 116 M CB 0.308 32.971 32.600 0.105 0.000 1.453 116 M HN 0.275 nan 8.290 nan 0.000 0.509 117 D N -0.204 120.208 120.400 0.020 0.000 2.340 117 D HA -0.018 4.616 4.640 -0.009 0.000 0.220 117 D C 0.947 177.251 176.300 0.006 0.000 1.039 117 D CA 0.686 54.694 54.000 0.014 0.000 0.866 117 D CB -0.097 40.710 40.800 0.012 0.000 0.913 117 D HN 0.303 nan 8.370 nan 0.000 0.523 118 N N -0.010 118.689 118.700 -0.001 0.000 2.184 118 N HA 0.133 4.867 4.740 -0.009 0.000 0.206 118 N C -0.502 174.968 175.510 -0.067 0.000 1.151 118 N CA 0.017 53.057 53.050 -0.016 0.000 0.878 118 N CB 0.698 39.189 38.487 0.006 0.000 1.014 118 N HN -0.024 nan 8.380 nan 0.000 0.512 119 I N 1.322 121.858 120.570 -0.058 0.000 2.404 119 I HA 0.425 4.589 4.170 -0.009 0.000 0.293 119 I C -0.249 175.863 176.117 -0.009 0.000 0.992 119 I CA -0.893 60.348 61.300 -0.099 0.000 1.149 119 I CB 1.359 39.353 38.000 -0.010 0.000 1.315 119 I HN -0.159 nan 8.210 nan 0.000 0.446 120 R N 4.896 125.400 120.500 0.007 0.000 2.803 120 R HA 0.623 4.957 4.340 -0.009 0.000 0.276 120 R C -1.147 175.210 176.300 0.095 0.000 0.978 120 R CA -1.023 55.127 56.100 0.084 0.000 0.939 120 R CB 2.105 32.493 30.300 0.147 0.000 1.179 120 R HN 0.269 nan 8.270 nan 0.000 0.472 121 V N 2.242 122.223 119.914 0.113 0.000 2.383 121 V HA 0.349 4.463 4.120 -0.009 0.000 0.275 121 V C 0.580 176.750 176.094 0.126 0.000 1.036 121 V CA -0.343 62.034 62.300 0.129 0.000 0.889 121 V CB 1.149 33.029 31.823 0.095 0.000 0.985 121 V HN 0.957 nan 8.190 nan 0.000 0.459 122 T N 0.734 115.367 114.554 0.131 0.000 2.930 122 T HA 0.668 5.013 4.350 -0.009 0.000 0.290 122 T C -0.001 174.797 174.700 0.163 0.000 1.052 122 T CA -0.499 61.655 62.100 0.090 0.000 1.017 122 T CB 1.871 70.687 68.868 -0.087 0.000 1.137 122 T HN 0.704 nan 8.240 nan 0.000 0.511 123 T N -0.822 113.783 114.554 0.086 0.000 2.899 123 T HA 0.422 4.766 4.350 -0.009 0.000 0.284 123 T C -1.891 172.822 174.700 0.022 0.000 1.004 123 T CA -1.678 60.405 62.100 -0.028 0.000 1.043 123 T CB 0.603 69.423 68.868 -0.080 0.000 1.013 123 T HN 0.294 nan 8.240 nan 0.000 0.518 124 P HA -0.117 nan 4.420 nan 0.000 0.215 124 P C 1.584 178.911 177.300 0.046 0.000 1.157 124 P CA 1.072 64.203 63.100 0.051 0.000 0.874 124 P CB 0.055 31.759 31.700 0.006 0.000 0.790 125 K N -0.013 120.390 120.400 0.004 0.000 2.009 125 K HA -0.193 4.122 4.320 -0.009 0.000 0.210 125 K C 2.247 178.854 176.600 0.012 0.000 1.049 125 K CA 1.657 57.945 56.287 0.001 0.000 0.929 125 K CB -0.794 31.696 32.500 -0.017 0.000 0.714 125 K HN -0.250 nan 8.250 nan 0.000 0.440 126 R N -0.310 120.199 120.500 0.014 0.000 2.081 126 R HA -0.089 4.246 4.340 -0.009 0.000 0.235 126 R C 2.297 178.613 176.300 0.026 0.000 1.131 126 R CA 2.165 58.268 56.100 0.005 0.000 0.960 126 R CB -0.864 29.435 30.300 -0.002 0.000 0.856 126 R HN 0.631 nan 8.270 nan 0.000 0.436 127 H N -0.985 118.049 119.070 -0.059 0.000 2.395 127 H HA 0.014 4.565 4.556 -0.009 0.000 0.299 127 H C 1.803 177.127 175.328 -0.006 0.000 1.070 127 H CA 1.435 57.443 56.048 -0.067 0.000 1.356 127 H CB 0.159 29.945 29.762 0.040 0.000 1.401 127 H HN 0.197 nan 8.280 nan 0.000 0.524 128 I N 0.551 121.154 120.570 0.055 0.000 2.439 128 I HA -0.214 3.951 4.170 -0.009 0.000 0.251 128 I C 1.815 177.929 176.117 -0.004 0.000 1.139 128 I CA 0.752 62.054 61.300 0.004 0.000 1.438 128 I CB -0.098 37.906 38.000 0.007 0.000 1.085 128 I HN 0.246 nan 8.210 nan 0.000 0.427 129 D N 1.180 121.573 120.400 -0.012 0.000 2.097 129 D HA -0.143 4.491 4.640 -0.009 0.000 0.195 129 D C 2.270 178.533 176.300 -0.061 0.000 0.989 129 D CA 1.378 55.362 54.000 -0.027 0.000 0.827 129 D CB -0.201 40.584 40.800 -0.025 0.000 0.966 129 D HN 0.289 nan 8.370 nan 0.000 0.456 130 I N 0.581 121.079 120.570 -0.121 0.000 2.194 130 I HA -0.254 3.911 4.170 -0.009 0.000 0.246 130 I C 1.483 177.422 176.117 -0.297 0.000 1.093 130 I CA 1.213 62.365 61.300 -0.248 0.000 1.355 130 I CB -0.181 37.561 38.000 -0.430 0.000 1.046 130 I HN 0.134 nan 8.210 nan 0.000 0.413 131 H N 2.045 121.093 119.070 -0.036 0.000 2.537 131 H HA 0.225 4.775 4.556 -0.010 0.000 0.295 131 H C -0.037 175.270 175.328 -0.034 0.000 1.054 131 H CA -0.072 55.954 56.048 -0.037 0.000 1.156 131 H CB 0.105 29.810 29.762 -0.094 0.000 1.468 131 H HN 0.162 nan 8.280 nan 0.000 0.551 132 R N 0.192 120.715 120.500 0.039 0.000 3.264 132 R HA -0.187 4.148 4.340 -0.009 0.000 0.251 132 R C 1.087 177.402 176.300 0.024 0.000 0.971 132 R CA 0.752 56.867 56.100 0.024 0.000 0.658 132 R CB -2.646 27.670 30.300 0.026 0.000 1.095 132 R HN 0.810 nan 8.270 nan 0.000 0.443 133 G N -1.361 107.450 108.800 0.019 0.000 2.176 133 G HA2 -0.318 3.636 3.960 -0.009 0.000 0.232 133 G HA3 -0.318 3.636 3.960 -0.009 0.000 0.232 133 G C 0.229 175.131 174.900 0.002 0.000 0.986 133 G CA 0.560 45.664 45.100 0.008 0.000 0.643 133 G HN 0.438 nan 8.290 nan 0.000 0.522 134 K N 0.000 120.404 120.400 0.007 0.000 2.780 134 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 134 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 134 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543