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 3kip_1_I DATA FIRST_RESID 0 DATA SEQUENCE LVKKVLLING PNLNLLGTRE PEKYGTTSLS DIEQAAIEQA KLKNNDSEVL DATA SEQUENCE VFQSNTEGFI IDRIHEAKRQ GVGFVVINAG AYTHTSVGIR DALLGTAIPF DATA SEQUENCE IEVHITNVHQ REPFRHQSYL SDKAVAVICG LGVYGYTAAI EYALNYQ 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.894 176.870 0.040 0.000 1.165 0 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 0 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 1 V N 1.807 121.761 119.914 0.066 0.000 2.607 1 V HA 0.356 4.476 4.120 0.000 0.000 0.289 1 V C 0.372 176.499 176.094 0.055 0.000 1.053 1 V CA -0.279 62.078 62.300 0.096 0.000 0.996 1 V CB 1.585 33.504 31.823 0.160 0.000 0.995 1 V HN 0.731 nan 8.190 nan 0.000 0.476 2 K N 2.031 122.468 120.400 0.062 0.000 2.325 2 K HA 0.296 4.617 4.320 0.000 0.000 0.203 2 K C 0.416 177.046 176.600 0.050 0.000 1.128 2 K CA 0.528 56.842 56.287 0.044 0.000 0.931 2 K CB 0.163 32.686 32.500 0.037 0.000 1.125 2 K HN 0.387 nan 8.250 nan 0.000 0.487 3 K N 1.658 122.097 120.400 0.065 0.000 2.234 3 K HA 0.389 4.710 4.320 0.000 0.000 0.277 3 K C -0.909 175.748 176.600 0.095 0.000 1.038 3 K CA -0.325 56.002 56.287 0.066 0.000 0.888 3 K CB 1.804 34.339 32.500 0.058 0.000 1.091 3 K HN -0.228 nan 8.250 nan 0.000 0.467 4 V N 4.333 124.303 119.914 0.093 0.000 2.628 4 V HA 0.389 4.509 4.120 0.000 0.000 0.306 4 V C -1.033 175.129 176.094 0.112 0.000 1.045 4 V CA -1.051 61.328 62.300 0.131 0.000 0.905 4 V CB 1.778 33.669 31.823 0.113 0.000 0.997 4 V HN 0.523 nan 8.190 nan 0.000 0.436 5 L N 5.634 126.933 121.223 0.127 0.000 2.343 5 L HA 0.646 4.986 4.340 0.000 0.000 0.278 5 L C -0.962 175.981 176.870 0.121 0.000 0.996 5 L CA -0.404 54.495 54.840 0.099 0.000 0.831 5 L CB 1.320 43.417 42.059 0.064 0.000 1.232 5 L HN 0.614 nan 8.230 nan 0.000 0.413 6 L N 6.640 127.934 121.223 0.118 0.000 2.278 6 L HA 0.548 4.888 4.340 0.000 0.000 0.287 6 L C -0.770 176.187 176.870 0.146 0.000 1.072 6 L CA 0.322 55.240 54.840 0.131 0.000 0.819 6 L CB 0.379 42.493 42.059 0.092 0.000 1.176 6 L HN 0.567 nan 8.230 nan 0.000 0.435 7 I N 5.044 125.712 120.570 0.163 0.000 2.378 7 I HA 0.355 4.525 4.170 0.000 0.000 0.291 7 I C -0.439 175.782 176.117 0.174 0.000 0.992 7 I CA -0.589 60.837 61.300 0.210 0.000 1.154 7 I CB 1.584 39.688 38.000 0.174 0.000 1.315 7 I HN 0.640 nan 8.210 nan 0.000 0.448 8 N N 3.025 121.809 118.700 0.140 0.000 2.362 8 N HA 0.529 5.269 4.740 0.000 0.000 0.298 8 N C 0.185 175.743 175.510 0.079 0.000 1.048 8 N CA -0.294 52.815 53.050 0.099 0.000 0.858 8 N CB 2.093 40.596 38.487 0.027 0.000 1.218 8 N HN 0.743 nan 8.380 nan 0.000 0.488 9 G N 1.243 110.088 108.800 0.075 0.000 2.531 9 G HA2 0.348 4.308 3.960 0.000 0.000 0.253 9 G HA3 0.348 4.308 3.960 0.000 0.000 0.253 9 G C -2.397 172.480 174.900 -0.039 0.000 1.439 9 G CA -0.727 44.408 45.100 0.058 0.000 1.056 9 G HN 0.319 nan 8.290 nan 0.000 0.555 10 P HA 0.070 nan 4.420 nan 0.000 0.272 10 P C -0.103 177.106 177.300 -0.152 0.000 1.240 10 P CA -0.041 62.947 63.100 -0.186 0.000 0.791 10 P CB 0.804 32.273 31.700 -0.385 0.000 0.978 11 N N -1.064 117.558 118.700 -0.131 0.000 2.886 11 N HA -0.217 4.523 4.740 0.000 0.000 0.223 11 N C 1.373 176.789 175.510 -0.158 0.000 0.828 11 N CA 1.489 54.457 53.050 -0.138 0.000 1.180 11 N CB -1.910 36.488 38.487 -0.147 0.000 0.972 11 N HN 0.366 nan 8.380 nan 0.000 0.616 12 L N 1.942 123.083 121.223 -0.137 0.000 2.263 12 L HA -0.192 4.148 4.340 0.000 0.000 0.216 12 L C 1.990 178.795 176.870 -0.108 0.000 1.111 12 L CA 2.096 56.863 54.840 -0.122 0.000 0.773 12 L CB -0.666 41.363 42.059 -0.049 0.000 0.906 12 L HN 0.487 nan 8.230 nan 0.000 0.439 13 N N -0.080 118.558 118.700 -0.102 0.000 2.520 13 N HA -0.146 4.594 4.740 0.000 0.000 0.185 13 N C 1.412 176.872 175.510 -0.083 0.000 1.068 13 N CA 0.680 53.675 53.050 -0.091 0.000 0.911 13 N CB -0.270 38.165 38.487 -0.087 0.000 0.961 13 N HN 0.346 nan 8.380 nan 0.000 0.446 14 L N 0.276 121.440 121.223 -0.099 0.000 2.591 14 L HA 0.231 4.571 4.340 0.000 0.000 0.228 14 L C 0.130 176.947 176.870 -0.088 0.000 1.133 14 L CA -0.360 54.427 54.840 -0.089 0.000 0.880 14 L CB -0.320 41.679 42.059 -0.100 0.000 1.033 14 L HN 0.193 nan 8.230 nan 0.000 0.450 15 L N 1.044 122.212 121.223 -0.092 0.000 2.640 15 L HA -0.006 4.334 4.340 0.000 0.000 0.280 15 L C 1.277 178.137 176.870 -0.016 0.000 1.229 15 L CA 1.112 55.922 54.840 -0.050 0.000 0.919 15 L CB 0.030 42.078 42.059 -0.018 0.000 1.168 15 L HN 0.383 nan 8.230 nan 0.000 0.496 16 G N 1.373 110.179 108.800 0.010 0.000 3.151 16 G HA2 -0.283 3.677 3.960 0.000 0.000 0.197 16 G HA3 -0.283 3.677 3.960 0.000 0.000 0.197 16 G C 0.827 175.738 174.900 0.018 0.000 1.682 16 G CA 0.146 45.256 45.100 0.017 0.000 1.205 16 G HN 0.522 nan 8.290 nan 0.000 0.510 17 T N 0.776 115.331 114.554 0.002 0.000 2.851 17 T HA 0.136 4.486 4.350 0.000 0.000 0.262 17 T C 1.371 176.076 174.700 0.007 0.000 1.043 17 T CA 1.287 63.389 62.100 0.003 0.000 1.140 17 T CB -0.210 68.653 68.868 -0.008 0.000 0.872 17 T HN 0.897 nan 8.240 nan 0.000 0.446 18 R N 2.345 122.831 120.500 -0.022 0.000 2.449 18 R HA 0.085 4.425 4.340 0.000 0.000 0.296 18 R C -0.677 175.663 176.300 0.067 0.000 1.047 18 R CA -0.025 56.054 56.100 -0.034 0.000 1.018 18 R CB -0.435 29.766 30.300 -0.166 0.000 0.962 18 R HN 0.293 nan 8.270 nan 0.000 0.428 19 E N 2.950 123.214 120.200 0.107 0.000 1.822 19 E HA -0.188 4.162 4.350 0.000 0.000 0.168 19 E C -1.755 174.975 176.600 0.217 0.000 1.351 19 E CA -0.190 56.321 56.400 0.185 0.000 0.547 19 E CB -0.005 29.862 29.700 0.279 0.000 1.036 19 E HN 0.652 nan 8.360 nan 0.000 0.280 20 P HA -0.105 nan 4.420 nan 0.000 0.222 20 P C 0.951 178.302 177.300 0.085 0.000 1.153 20 P CA 0.681 63.852 63.100 0.118 0.000 0.798 20 P CB 0.330 32.075 31.700 0.074 0.000 0.796 21 E N 0.213 120.449 120.200 0.060 0.000 2.114 21 E HA -0.215 4.135 4.350 0.000 0.000 0.199 21 E C 1.742 178.343 176.600 0.002 0.000 1.008 21 E CA 1.660 58.077 56.400 0.028 0.000 0.810 21 E CB -0.309 29.403 29.700 0.019 0.000 0.739 21 E HN 0.243 nan 8.360 nan 0.000 0.456 22 K N -1.575 118.820 120.400 -0.009 0.000 2.141 22 K HA 0.021 4.341 4.320 0.000 0.000 0.202 22 K C 1.595 178.060 176.600 -0.225 0.000 1.045 22 K CA 0.806 57.001 56.287 -0.153 0.000 0.971 22 K CB 0.054 32.402 32.500 -0.253 0.000 0.795 22 K HN 0.154 nan 8.250 nan 0.000 0.459 23 Y N 0.397 120.717 120.300 0.033 0.000 2.478 23 Y HA 0.171 4.721 4.550 0.000 0.000 0.261 23 Y C 1.120 177.051 175.900 0.052 0.000 1.127 23 Y CA 0.318 58.447 58.100 0.048 0.000 1.288 23 Y CB 0.838 39.328 38.460 0.051 0.000 1.084 23 Y HN 0.233 nan 8.280 nan 0.000 0.530 24 G N 0.366 109.265 108.800 0.166 0.000 2.660 24 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 24 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 24 G C 0.368 175.334 174.900 0.111 0.000 1.345 24 G CA -0.002 45.168 45.100 0.117 0.000 0.877 24 G HN 0.428 nan 8.290 nan 0.000 0.549 25 T N -3.554 111.048 114.554 0.081 0.000 3.332 25 T HA 0.508 4.858 4.350 0.000 0.000 0.304 25 T C 0.503 175.232 174.700 0.047 0.000 0.971 25 T CA 1.100 63.235 62.100 0.058 0.000 0.954 25 T CB 0.474 69.368 68.868 0.044 0.000 1.175 25 T HN 0.910 nan 8.240 nan 0.000 0.519 26 T N 3.555 118.144 114.554 0.058 0.000 2.856 26 T HA 0.552 4.902 4.350 0.000 0.000 0.292 26 T C 0.539 175.260 174.700 0.035 0.000 0.980 26 T CA -0.309 61.819 62.100 0.047 0.000 1.091 26 T CB 1.284 70.192 68.868 0.066 0.000 0.936 26 T HN 0.608 nan 8.240 nan 0.000 0.503 27 S N 3.006 118.713 115.700 0.012 0.000 2.632 27 S HA 0.253 4.723 4.470 0.000 0.000 0.267 27 S C 1.365 175.947 174.600 -0.030 0.000 1.276 27 S CA -0.865 57.330 58.200 -0.009 0.000 0.998 27 S CB 0.566 63.757 63.200 -0.015 0.000 0.953 27 S HN 0.532 nan 8.310 nan 0.000 0.547 28 L N 2.149 123.341 121.223 -0.051 0.000 2.079 28 L HA -0.007 4.333 4.340 0.000 0.000 0.210 28 L C 2.556 179.370 176.870 -0.094 0.000 1.081 28 L CA 2.331 57.118 54.840 -0.089 0.000 0.752 28 L CB -1.397 40.606 42.059 -0.093 0.000 0.896 28 L HN 0.916 nan 8.230 nan 0.000 0.433 29 S N -0.678 114.982 115.700 -0.066 0.000 2.370 29 S HA -0.208 4.262 4.470 0.000 0.000 0.226 29 S C 1.676 176.246 174.600 -0.051 0.000 1.033 29 S CA 1.553 59.719 58.200 -0.057 0.000 1.011 29 S CB -0.473 62.702 63.200 -0.042 0.000 0.852 29 S HN 0.636 nan 8.310 nan 0.000 0.457 30 D N 0.998 121.374 120.400 -0.040 0.000 2.144 30 D HA -0.051 4.589 4.640 0.000 0.000 0.199 30 D C 1.879 178.152 176.300 -0.045 0.000 0.984 30 D CA 1.063 55.047 54.000 -0.027 0.000 0.834 30 D CB -0.282 40.515 40.800 -0.006 0.000 0.955 30 D HN 0.470 nan 8.370 nan 0.000 0.465 31 I N 1.148 121.665 120.570 -0.088 0.000 2.315 31 I HA -0.204 3.966 4.170 0.000 0.000 0.248 31 I C 2.266 178.286 176.117 -0.161 0.000 1.117 31 I CA 1.005 62.211 61.300 -0.158 0.000 1.404 31 I CB -0.218 37.579 38.000 -0.339 0.000 1.071 31 I HN -0.051 nan 8.210 nan 0.000 0.419 32 E N 0.512 120.629 120.200 -0.138 0.000 2.047 32 E HA -0.273 4.077 4.350 0.000 0.000 0.191 32 E C 2.179 178.748 176.600 -0.051 0.000 0.987 32 E CA 0.991 57.333 56.400 -0.097 0.000 0.799 32 E CB -0.149 29.502 29.700 -0.081 0.000 0.752 32 E HN 0.461 nan 8.360 nan 0.000 0.449 33 Q N 0.689 120.466 119.800 -0.039 0.000 2.084 33 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 33 Q C 2.176 178.171 176.000 -0.008 0.000 0.978 33 Q CA 1.465 57.257 55.803 -0.018 0.000 0.844 33 Q CB -0.125 28.605 28.738 -0.014 0.000 0.898 33 Q HN 0.231 nan 8.270 nan 0.000 0.426 34 A N 0.958 123.774 122.820 -0.008 0.000 1.908 34 A HA -0.169 4.151 4.320 0.000 0.000 0.218 34 A C 2.304 179.897 177.584 0.014 0.000 1.181 34 A CA 1.899 53.943 52.037 0.011 0.000 0.627 34 A CB -1.045 17.968 19.000 0.021 0.000 0.818 34 A HN 0.578 nan 8.150 nan 0.000 0.445 35 A N 0.370 123.191 122.820 0.001 0.000 1.851 35 A HA -0.161 4.159 4.320 0.000 0.000 0.216 35 A C 2.100 179.693 177.584 0.015 0.000 1.195 35 A CA 1.676 53.720 52.037 0.011 0.000 0.622 35 A CB -0.857 18.142 19.000 -0.003 0.000 0.831 35 A HN 0.528 nan 8.150 nan 0.000 0.444 36 I N -0.232 120.343 120.570 0.009 0.000 2.113 36 I HA -0.376 3.795 4.170 0.000 0.000 0.242 36 I C 2.442 178.568 176.117 0.014 0.000 1.057 36 I CA 2.303 63.611 61.300 0.012 0.000 1.314 36 I CB -0.848 37.157 38.000 0.007 0.000 1.022 36 I HN 0.492 nan 8.210 nan 0.000 0.408 37 E N 0.191 120.398 120.200 0.013 0.000 2.208 37 E HA -0.221 4.129 4.350 0.000 0.000 0.193 37 E C 2.172 178.782 176.600 0.018 0.000 0.988 37 E CA 0.514 56.923 56.400 0.015 0.000 0.828 37 E CB -0.135 29.573 29.700 0.014 0.000 0.763 37 E HN 0.513 nan 8.360 nan 0.000 0.478 38 Q N 0.467 120.280 119.800 0.021 0.000 2.077 38 Q HA -0.229 4.112 4.340 0.000 0.000 0.206 38 Q C 2.201 178.211 176.000 0.016 0.000 0.989 38 Q CA 1.695 57.511 55.803 0.022 0.000 0.853 38 Q CB -0.132 28.621 28.738 0.025 0.000 0.907 38 Q HN 0.297 nan 8.270 nan 0.000 0.418 39 A N 0.786 123.616 122.820 0.015 0.000 1.929 39 A HA -0.158 4.162 4.320 0.000 0.000 0.216 39 A C 1.873 179.464 177.584 0.012 0.000 1.176 39 A CA 1.219 53.263 52.037 0.013 0.000 0.628 39 A CB -0.261 18.750 19.000 0.017 0.000 0.816 39 A HN 0.214 nan 8.150 nan 0.000 0.444 40 K N -0.269 120.139 120.400 0.013 0.000 2.063 40 K HA -0.079 4.241 4.320 0.000 0.000 0.208 40 K C 1.687 178.293 176.600 0.010 0.000 1.048 40 K CA 1.333 57.627 56.287 0.011 0.000 0.928 40 K CB -0.402 32.105 32.500 0.011 0.000 0.713 40 K HN 0.468 nan 8.250 nan 0.000 0.442 41 L N 0.936 122.165 121.223 0.011 0.000 2.395 41 L HA -0.075 4.265 4.340 0.000 0.000 0.218 41 L C 2.091 178.966 176.870 0.008 0.000 1.130 41 L CA 0.509 55.355 54.840 0.011 0.000 0.826 41 L CB -0.137 41.930 42.059 0.014 0.000 0.941 41 L HN 0.057 nan 8.230 nan 0.000 0.451 42 K N 0.343 120.747 120.400 0.006 0.000 2.362 42 K HA -0.136 4.184 4.320 0.000 0.000 0.200 42 K C 0.552 177.153 176.600 0.002 0.000 1.046 42 K CA 0.363 56.651 56.287 0.002 0.000 0.952 42 K CB -0.402 32.097 32.500 -0.001 0.000 0.753 42 K HN 0.221 nan 8.250 nan 0.000 0.466 43 N N 1.590 120.292 118.700 0.004 0.000 2.740 43 N HA -0.179 4.561 4.740 0.000 0.000 0.248 43 N C -0.495 175.017 175.510 0.003 0.000 1.062 43 N CA 0.922 53.974 53.050 0.004 0.000 0.704 43 N CB -1.268 37.221 38.487 0.004 0.000 0.968 43 N HN 0.459 nan 8.380 nan 0.000 0.547 44 N N -0.699 118.003 118.700 0.004 0.000 2.193 44 N HA 0.074 4.814 4.740 0.000 0.000 0.236 44 N C -1.158 174.356 175.510 0.006 0.000 1.347 44 N CA 0.356 53.408 53.050 0.003 0.000 0.812 44 N CB 0.048 38.536 38.487 0.000 0.000 1.297 44 N HN 0.232 nan 8.380 nan 0.000 0.499 45 D N 0.461 120.866 120.400 0.008 0.000 2.718 45 D HA -0.120 4.520 4.640 0.000 0.000 0.242 45 D C -0.898 175.410 176.300 0.014 0.000 1.123 45 D CA 0.760 54.766 54.000 0.011 0.000 0.690 45 D CB -1.645 39.162 40.800 0.011 0.000 1.059 45 D HN 0.335 nan 8.370 nan 0.000 0.429 46 S N 0.384 116.092 115.700 0.013 0.000 2.652 46 S HA 0.509 4.979 4.470 0.000 0.000 0.270 46 S C 0.351 174.963 174.600 0.020 0.000 1.243 46 S CA -0.612 57.598 58.200 0.017 0.000 0.999 46 S CB 2.838 66.045 63.200 0.011 0.000 0.973 46 S HN 0.423 nan 8.310 nan 0.000 0.544 47 E N 0.519 120.734 120.200 0.026 0.000 2.347 47 E HA 0.436 4.786 4.350 0.000 0.000 0.285 47 E C -2.074 174.547 176.600 0.036 0.000 0.925 47 E CA -0.508 55.909 56.400 0.028 0.000 0.779 47 E CB 1.332 31.049 29.700 0.028 0.000 1.233 47 E HN 0.343 nan 8.360 nan 0.000 0.414 48 V N 5.559 125.494 119.914 0.035 0.000 2.398 48 V HA 0.431 4.551 4.120 0.000 0.000 0.286 48 V C -0.137 175.984 176.094 0.044 0.000 1.026 48 V CA -0.501 61.826 62.300 0.045 0.000 0.868 48 V CB 1.219 33.068 31.823 0.042 0.000 0.982 48 V HN 0.591 nan 8.190 nan 0.000 0.443 49 L N 5.915 127.170 121.223 0.055 0.000 2.331 49 L HA 0.811 5.151 4.340 0.000 0.000 0.275 49 L C -0.268 176.646 176.870 0.073 0.000 1.022 49 L CA -0.969 53.905 54.840 0.056 0.000 0.812 49 L CB 1.856 43.947 42.059 0.055 0.000 1.257 49 L HN 0.540 nan 8.230 nan 0.000 0.435 50 V N -0.497 119.464 119.914 0.079 0.000 2.715 50 V HA 0.729 4.849 4.120 0.000 0.000 0.310 50 V C -1.127 175.074 176.094 0.178 0.000 1.054 50 V CA -0.711 61.643 62.300 0.091 0.000 0.928 50 V CB 1.943 33.782 31.823 0.026 0.000 1.007 50 V HN 0.658 nan 8.190 nan 0.000 0.437 51 F N 2.106 122.054 119.950 -0.003 0.000 2.650 51 F HA 0.695 5.222 4.527 0.000 0.000 0.310 51 F C -1.095 174.709 175.800 0.007 0.000 1.112 51 F CA -0.148 57.853 58.000 0.002 0.000 0.986 51 F CB 1.938 40.942 39.000 0.007 0.000 1.285 51 F HN 0.832 nan 8.300 nan 0.000 0.440 52 Q N 3.926 123.198 119.800 -0.881 0.000 2.315 52 Q HA 0.606 4.946 4.340 0.000 0.000 0.273 52 Q C -1.974 173.558 176.000 -0.780 0.000 1.053 52 Q CA -0.390 55.073 55.803 -0.566 0.000 0.817 52 Q CB 2.531 31.100 28.738 -0.283 0.000 1.326 52 Q HN 0.828 nan 8.270 nan 0.000 0.423 53 S N 1.968 117.484 115.700 -0.305 0.000 2.547 53 S HA 0.424 4.894 4.470 0.000 0.000 0.270 53 S C -0.302 174.332 174.600 0.056 0.000 1.150 53 S CA -0.429 57.731 58.200 -0.068 0.000 0.850 53 S CB 1.042 64.377 63.200 0.226 0.000 1.118 53 S HN 0.680 nan 8.310 nan 0.000 0.461 54 N N 0.899 119.635 118.700 0.060 0.000 2.373 54 N HA 0.098 4.838 4.740 0.000 0.000 0.181 54 N C -0.174 175.423 175.510 0.144 0.000 1.082 54 N CA 0.521 53.602 53.050 0.051 0.000 0.885 54 N CB 0.342 38.830 38.487 0.002 0.000 0.977 54 N HN 0.442 nan 8.380 nan 0.000 0.462 55 T N 0.895 115.512 114.554 0.105 0.000 2.733 55 T HA 0.084 4.434 4.350 0.000 0.000 0.294 55 T C 1.255 175.935 174.700 -0.033 0.000 0.956 55 T CA -0.365 61.688 62.100 -0.079 0.000 0.987 55 T CB 2.203 70.694 68.868 -0.627 0.000 0.920 55 T HN 0.139 nan 8.240 nan 0.000 0.470 56 E N 3.519 123.595 120.200 -0.206 0.000 2.068 56 E HA -0.241 4.109 4.350 0.000 0.000 0.207 56 E C 2.313 178.770 176.600 -0.238 0.000 1.032 56 E CA 1.871 57.961 56.400 -0.517 0.000 0.839 56 E CB -0.372 28.813 29.700 -0.858 0.000 0.758 56 E HN 0.856 nan 8.360 nan 0.000 0.457 57 G N -0.140 108.518 108.800 -0.236 0.000 2.469 57 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 57 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 57 G C 1.231 176.198 174.900 0.112 0.000 1.136 57 G CA 0.917 45.952 45.100 -0.109 0.000 0.759 57 G HN 0.235 nan 8.290 nan 0.000 0.562 58 F N 0.634 120.569 119.950 -0.024 0.000 2.293 58 F HA 0.238 4.765 4.527 0.000 0.000 0.297 58 F C 2.613 178.404 175.800 -0.014 0.000 1.089 58 F CA -0.505 57.515 58.000 0.033 0.000 1.377 58 F CB -0.686 38.411 39.000 0.162 0.000 1.051 58 F HN 0.106 nan 8.300 nan 0.000 0.511 59 I N -0.483 120.212 120.570 0.207 0.000 2.315 59 I HA -0.265 3.905 4.170 0.000 0.000 0.248 59 I C 2.303 178.339 176.117 -0.136 0.000 1.117 59 I CA 1.152 62.499 61.300 0.078 0.000 1.404 59 I CB -0.380 37.715 38.000 0.159 0.000 1.071 59 I HN 0.018 nan 8.210 nan 0.000 0.419 60 I N 0.541 121.017 120.570 -0.158 0.000 2.286 60 I HA -0.259 3.911 4.170 0.000 0.000 0.245 60 I C 2.066 177.859 176.117 -0.540 0.000 1.104 60 I CA 1.240 62.352 61.300 -0.315 0.000 1.397 60 I CB -0.389 37.446 38.000 -0.276 0.000 1.072 60 I HN 0.187 nan 8.210 nan 0.000 0.417 61 D N 0.549 120.736 120.400 -0.355 0.000 2.149 61 D HA -0.227 4.413 4.640 0.000 0.000 0.198 61 D C 2.208 178.325 176.300 -0.305 0.000 0.990 61 D CA 1.181 54.989 54.000 -0.320 0.000 0.839 61 D CB -0.210 40.513 40.800 -0.130 0.000 0.948 61 D HN 0.114 nan 8.370 nan 0.000 0.460 62 R N 0.744 121.019 120.500 -0.375 0.000 2.090 62 R HA 0.057 4.397 4.340 0.000 0.000 0.228 62 R C 2.231 178.349 176.300 -0.303 0.000 1.110 62 R CA 0.654 56.464 56.100 -0.483 0.000 0.973 62 R CB -0.624 29.032 30.300 -1.073 0.000 0.869 62 R HN 0.173 nan 8.270 nan 0.000 0.440 63 I N -0.439 119.977 120.570 -0.255 0.000 2.394 63 I HA -0.264 3.906 4.170 0.000 0.000 0.251 63 I C 1.749 177.873 176.117 0.012 0.000 1.136 63 I CA 1.441 62.667 61.300 -0.124 0.000 1.425 63 I CB -0.301 37.630 38.000 -0.115 0.000 1.079 63 I HN 0.368 nan 8.210 nan 0.000 0.425 64 H N -0.518 118.492 119.070 -0.102 0.000 2.363 64 H HA -0.136 4.420 4.556 0.000 0.000 0.301 64 H C 2.079 177.365 175.328 -0.070 0.000 1.074 64 H CA 0.631 56.635 56.048 -0.072 0.000 1.354 64 H CB 0.201 29.926 29.762 -0.061 0.000 1.397 64 H HN 0.120 nan 8.280 nan 0.000 0.516 65 E N 1.527 121.747 120.200 0.033 0.000 2.204 65 E HA -0.116 4.234 4.350 0.000 0.000 0.195 65 E C 2.166 178.756 176.600 -0.017 0.000 0.990 65 E CA 1.056 57.447 56.400 -0.015 0.000 0.821 65 E CB -0.176 29.480 29.700 -0.074 0.000 0.750 65 E HN 0.459 nan 8.360 nan 0.000 0.477 66 A N 0.181 122.987 122.820 -0.025 0.000 1.929 66 A HA -0.096 4.224 4.320 0.000 0.000 0.216 66 A C 2.125 179.712 177.584 0.005 0.000 1.176 66 A CA 1.684 53.712 52.037 -0.016 0.000 0.628 66 A CB -0.366 18.618 19.000 -0.027 0.000 0.816 66 A HN 0.143 nan 8.150 nan 0.000 0.444 67 K N 0.143 120.550 120.400 0.012 0.000 2.097 67 K HA -0.011 4.309 4.320 0.000 0.000 0.205 67 K C 2.092 178.695 176.600 0.006 0.000 1.050 67 K CA 1.272 57.565 56.287 0.010 0.000 0.938 67 K CB -0.246 32.254 32.500 0.001 0.000 0.718 67 K HN 0.435 nan 8.250 nan 0.000 0.442 68 R N 0.250 120.752 120.500 0.003 0.000 2.092 68 R HA -0.098 4.242 4.340 0.000 0.000 0.231 68 R C 1.856 178.158 176.300 0.003 0.000 1.119 68 R CA 1.651 57.751 56.100 0.000 0.000 0.970 68 R CB -0.074 30.225 30.300 -0.001 0.000 0.864 68 R HN 0.506 nan 8.270 nan 0.000 0.440 69 Q N -0.426 119.377 119.800 0.005 0.000 2.320 69 Q HA 0.121 4.461 4.340 0.000 0.000 0.201 69 Q C 0.468 176.478 176.000 0.017 0.000 0.910 69 Q CA 0.600 56.408 55.803 0.009 0.000 0.946 69 Q CB 0.785 29.526 28.738 0.006 0.000 1.062 69 Q HN 0.295 nan 8.270 nan 0.000 0.503 70 G N 0.917 109.729 108.800 0.020 0.000 2.176 70 G HA2 -0.254 3.706 3.960 0.000 0.000 0.252 70 G HA3 -0.254 3.706 3.960 0.000 0.000 0.252 70 G C 0.043 174.968 174.900 0.042 0.000 1.024 70 G CA 0.159 45.276 45.100 0.029 0.000 0.755 70 G HN 0.294 nan 8.290 nan 0.000 0.507 71 V N 0.103 120.041 119.914 0.041 0.000 2.585 71 V HA 0.450 4.570 4.120 0.000 0.000 0.296 71 V C 1.702 177.841 176.094 0.076 0.000 1.035 71 V CA 1.451 63.786 62.300 0.059 0.000 1.084 71 V CB 1.410 33.262 31.823 0.047 0.000 0.953 71 V HN 0.653 nan 8.190 nan 0.000 0.483 72 G N 3.894 112.763 108.800 0.115 0.000 3.044 72 G HA2 0.224 4.184 3.960 0.000 0.000 0.223 72 G HA3 0.224 4.184 3.960 0.000 0.000 0.223 72 G C -0.253 174.777 174.900 0.217 0.000 1.123 72 G CA 0.146 45.335 45.100 0.149 0.000 0.765 72 G HN 0.476 nan 8.290 nan 0.000 0.546 73 F N -0.216 119.751 119.950 0.028 0.000 2.650 73 F HA 0.563 5.090 4.527 0.000 0.000 0.310 73 F C -1.337 174.484 175.800 0.035 0.000 1.112 73 F CA -0.865 57.134 58.000 -0.001 0.000 0.986 73 F CB 2.139 41.116 39.000 -0.039 0.000 1.285 73 F HN -0.167 nan 8.300 nan 0.000 0.440 74 V N 5.074 124.980 119.914 -0.013 0.000 2.495 74 V HA 0.577 4.697 4.120 0.000 0.000 0.298 74 V C -1.015 175.233 176.094 0.257 0.000 1.031 74 V CA -0.805 61.570 62.300 0.125 0.000 0.871 74 V CB 1.861 33.704 31.823 0.033 0.000 0.988 74 V HN 0.521 nan 8.190 nan 0.000 0.432 75 V N 6.642 126.716 119.914 0.267 0.000 2.357 75 V HA 0.540 4.660 4.120 0.000 0.000 0.284 75 V C -0.300 175.911 176.094 0.195 0.000 1.018 75 V CA -0.416 62.040 62.300 0.260 0.000 0.841 75 V CB 1.601 33.579 31.823 0.258 0.000 0.991 75 V HN 0.722 nan 8.190 nan 0.000 0.437 76 I N 4.628 125.289 120.570 0.152 0.000 2.533 76 I HA 0.519 4.689 4.170 0.000 0.000 0.290 76 I C -0.838 175.310 176.117 0.053 0.000 1.056 76 I CA -0.550 60.809 61.300 0.099 0.000 1.057 76 I CB 1.986 39.986 38.000 -0.000 0.000 1.240 76 I HN 0.589 nan 8.210 nan 0.000 0.423 77 N N 6.104 124.872 118.700 0.112 0.000 2.699 77 N HA 0.364 5.104 4.740 0.000 0.000 0.232 77 N C 0.415 175.955 175.510 0.051 0.000 1.027 77 N CA -0.173 52.898 53.050 0.036 0.000 0.920 77 N CB 1.620 40.196 38.487 0.149 0.000 1.148 77 N HN 0.717 nan 8.380 nan 0.000 0.509 78 A N 2.403 125.230 122.820 0.011 0.000 2.248 78 A HA 0.278 4.598 4.320 0.000 0.000 0.210 78 A C 1.445 179.066 177.584 0.061 0.000 1.174 78 A CA 0.802 52.880 52.037 0.069 0.000 0.750 78 A CB -1.064 17.977 19.000 0.068 0.000 0.780 78 A HN 0.912 nan 8.150 nan 0.000 0.478 79 G N -0.853 107.987 108.800 0.066 0.000 2.614 79 G HA2 -0.123 3.837 3.960 0.000 0.000 0.303 79 G HA3 -0.123 3.837 3.960 0.000 0.000 0.303 79 G C 1.444 176.417 174.900 0.121 0.000 1.270 79 G CA 1.525 46.676 45.100 0.085 0.000 0.988 79 G HN 1.520 nan 8.290 nan 0.000 0.551 80 A N -1.656 121.205 122.820 0.068 0.000 1.915 80 A HA -0.126 4.194 4.320 0.000 0.000 0.220 80 A C 2.191 179.874 177.584 0.164 0.000 1.198 80 A CA 2.987 55.109 52.037 0.141 0.000 0.647 80 A CB -0.787 18.193 19.000 -0.034 0.000 0.825 80 A HN 1.128 nan 8.150 nan 0.000 0.456 81 Y N 1.117 121.483 120.300 0.110 0.000 2.556 81 Y HA -0.125 4.425 4.550 0.000 0.000 0.290 81 Y C 2.684 178.615 175.900 0.053 0.000 1.149 81 Y CA 0.960 59.104 58.100 0.074 0.000 1.329 81 Y CB -1.771 36.709 38.460 0.032 0.000 0.975 81 Y HN 0.323 nan 8.280 nan 0.000 0.561 82 T N -1.178 113.421 114.554 0.076 0.000 2.849 82 T HA -0.179 4.171 4.350 0.000 0.000 0.270 82 T C 1.200 175.847 174.700 -0.089 0.000 1.066 82 T CA 1.763 63.812 62.100 -0.086 0.000 1.130 82 T CB -0.226 68.450 68.868 -0.321 0.000 0.864 82 T HN 0.558 nan 8.240 nan 0.000 0.481 83 H N -0.097 119.149 119.070 0.293 0.000 2.622 83 H HA 0.237 4.793 4.556 0.000 0.000 0.269 83 H C 2.135 177.687 175.328 0.373 0.000 0.977 83 H CA 1.315 57.518 56.048 0.259 0.000 1.179 83 H CB 0.473 30.397 29.762 0.270 0.000 1.458 83 H HN 0.547 nan 8.280 nan 0.000 0.531 84 T N -3.612 111.234 114.554 0.487 0.000 2.993 84 T HA 0.085 4.435 4.350 0.000 0.000 0.260 84 T C 0.896 175.698 174.700 0.169 0.000 0.939 84 T CA -0.213 62.123 62.100 0.394 0.000 0.886 84 T CB 0.002 69.043 68.868 0.288 0.000 1.209 84 T HN -0.002 nan 8.240 nan 0.000 0.518 85 S N 1.788 117.574 115.700 0.143 0.000 2.835 85 S HA 0.421 4.891 4.470 0.000 0.000 0.286 85 S C 1.196 175.649 174.600 -0.245 0.000 1.194 85 S CA -0.521 57.619 58.200 -0.100 0.000 1.031 85 S CB 0.010 63.151 63.200 -0.097 0.000 1.216 85 S HN 0.282 nan 8.310 nan 0.000 0.502 86 V N 4.968 124.582 119.914 -0.499 0.000 2.720 86 V HA -0.067 4.053 4.120 0.000 0.000 0.256 86 V C 2.455 178.412 176.094 -0.228 0.000 1.082 86 V CA 2.176 64.192 62.300 -0.473 0.000 1.101 86 V CB -0.947 30.578 31.823 -0.497 0.000 0.693 86 V HN 0.839 nan 8.190 nan 0.000 0.479 87 G N -0.085 108.591 108.800 -0.207 0.000 2.394 87 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 87 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 87 G C 1.550 176.370 174.900 -0.134 0.000 1.165 87 G CA 0.705 45.712 45.100 -0.154 0.000 0.784 87 G HN 0.478 nan 8.290 nan 0.000 0.535 88 I N 0.459 120.937 120.570 -0.154 0.000 2.194 88 I HA -0.225 3.945 4.170 0.000 0.000 0.246 88 I C 2.845 178.876 176.117 -0.143 0.000 1.093 88 I CA 1.423 62.637 61.300 -0.145 0.000 1.355 88 I CB -0.204 37.719 38.000 -0.128 0.000 1.046 88 I HN 0.149 nan 8.210 nan 0.000 0.413 89 R N 1.024 121.459 120.500 -0.109 0.000 2.075 89 R HA -0.197 4.143 4.340 0.000 0.000 0.232 89 R C 1.679 177.957 176.300 -0.037 0.000 1.126 89 R CA 2.044 58.104 56.100 -0.067 0.000 0.963 89 R CB -0.261 30.049 30.300 0.016 0.000 0.858 89 R HN 0.270 nan 8.270 nan 0.000 0.435 90 D N 0.422 120.798 120.400 -0.041 0.000 2.218 90 D HA -0.083 4.557 4.640 0.000 0.000 0.204 90 D C 1.628 177.933 176.300 0.010 0.000 0.976 90 D CA 1.307 55.300 54.000 -0.013 0.000 0.853 90 D CB -0.046 40.740 40.800 -0.024 0.000 0.939 90 D HN 0.415 nan 8.370 nan 0.000 0.481 91 A N 0.255 123.076 122.820 0.002 0.000 1.872 91 A HA -0.044 4.276 4.320 0.000 0.000 0.214 91 A C 2.301 179.900 177.584 0.025 0.000 1.187 91 A CA 0.618 52.694 52.037 0.065 0.000 0.614 91 A CB -0.679 18.321 19.000 0.000 0.000 0.826 91 A HN 0.177 nan 8.150 nan 0.000 0.442 92 L N -0.435 120.755 121.223 -0.054 0.000 2.046 92 L HA -0.193 4.147 4.340 0.000 0.000 0.208 92 L C 2.552 179.451 176.870 0.048 0.000 1.077 92 L CA 1.175 55.984 54.840 -0.051 0.000 0.747 92 L CB -0.524 41.385 42.059 -0.250 0.000 0.896 92 L HN 0.371 nan 8.230 nan 0.000 0.432 93 L N -0.833 120.424 121.223 0.055 0.000 2.056 93 L HA -0.094 4.246 4.340 0.000 0.000 0.207 93 L C 2.678 179.567 176.870 0.032 0.000 1.078 93 L CA 1.273 56.151 54.840 0.062 0.000 0.749 93 L CB -1.204 40.891 42.059 0.060 0.000 0.901 93 L HN 0.310 nan 8.230 nan 0.000 0.433 94 G N -0.316 108.494 108.800 0.017 0.000 2.450 94 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 94 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 94 G C 1.590 176.474 174.900 -0.026 0.000 1.130 94 G CA 1.395 46.488 45.100 -0.011 0.000 0.760 94 G HN 0.474 nan 8.290 nan 0.000 0.557 95 T N -2.989 111.562 114.554 -0.005 0.000 3.060 95 T HA 0.493 4.843 4.350 0.000 0.000 0.249 95 T C 1.499 176.204 174.700 0.008 0.000 1.079 95 T CA 0.969 63.064 62.100 -0.008 0.000 1.013 95 T CB 0.127 69.003 68.868 0.012 0.000 0.975 95 T HN 1.359 nan 8.240 nan 0.000 0.518 96 A N 0.740 123.572 122.820 0.020 0.000 2.791 96 A HA -0.122 4.198 4.320 0.000 0.000 0.292 96 A C 0.177 177.775 177.584 0.022 0.000 1.487 96 A CA 0.546 52.599 52.037 0.027 0.000 0.760 96 A CB -2.753 16.261 19.000 0.023 0.000 1.031 96 A HN 0.725 nan 8.150 nan 0.000 0.503 97 I N 1.377 121.959 120.570 0.021 0.000 2.353 97 I HA 0.366 4.536 4.170 0.000 0.000 0.293 97 I C -1.623 174.448 176.117 -0.077 0.000 0.992 97 I CA -2.324 58.964 61.300 -0.020 0.000 1.268 97 I CB 1.265 39.255 38.000 -0.015 0.000 1.387 97 I HN 0.173 nan 8.210 nan 0.000 0.478 98 P HA 0.193 nan 4.420 nan 0.000 0.271 98 P C -1.082 175.622 177.300 -0.994 0.000 1.218 98 P CA 0.091 62.828 63.100 -0.605 0.000 0.780 98 P CB 0.455 31.730 31.700 -0.708 0.000 0.901 99 F N 0.064 119.523 119.950 -0.819 0.000 2.643 99 F HA 0.737 5.264 4.527 0.000 0.000 0.314 99 F C -1.336 174.303 175.800 -0.268 0.000 1.096 99 F CA -1.488 56.149 58.000 -0.604 0.000 0.953 99 F CB 1.099 39.929 39.000 -0.283 0.000 1.345 99 F HN 0.042 nan 8.300 nan 0.000 0.468 100 I N 1.437 122.102 120.570 0.159 0.000 2.465 100 I HA 0.285 4.455 4.170 0.000 0.000 0.291 100 I C -0.714 175.523 176.117 0.200 0.000 1.014 100 I CA -0.713 60.659 61.300 0.120 0.000 1.093 100 I CB 2.032 40.107 38.000 0.125 0.000 1.267 100 I HN 0.745 nan 8.210 nan 0.000 0.431 101 E N 5.779 126.059 120.200 0.134 0.000 2.152 101 E HA 0.364 4.714 4.350 0.000 0.000 0.285 101 E C -1.391 175.127 176.600 -0.137 0.000 1.043 101 E CA -0.435 55.985 56.400 0.033 0.000 0.839 101 E CB 1.130 30.876 29.700 0.078 0.000 1.069 101 E HN 0.323 nan 8.360 nan 0.000 0.399 102 V N 5.772 125.532 119.914 -0.257 0.000 2.435 102 V HA 0.259 4.379 4.120 0.000 0.000 0.290 102 V C -0.365 175.402 176.094 -0.544 0.000 1.030 102 V CA -0.761 61.321 62.300 -0.365 0.000 0.881 102 V CB 1.479 33.016 31.823 -0.477 0.000 0.983 102 V HN 0.671 nan 8.190 nan 0.000 0.445 103 H N 4.703 123.703 119.070 -0.116 0.000 2.505 103 H HA 0.477 5.033 4.556 0.000 0.000 0.338 103 H C 0.797 176.074 175.328 -0.085 0.000 1.057 103 H CA -0.568 55.443 56.048 -0.062 0.000 1.202 103 H CB 2.321 32.057 29.762 -0.043 0.000 1.466 103 H HN 0.500 nan 8.280 nan 0.000 0.499 104 I N 1.178 121.802 120.570 0.090 0.000 2.202 104 I HA -0.154 4.016 4.170 0.000 0.000 0.242 104 I C 1.454 177.579 176.117 0.015 0.000 1.091 104 I CA 1.106 62.451 61.300 0.074 0.000 1.368 104 I CB 0.002 38.162 38.000 0.267 0.000 1.058 104 I HN 0.473 nan 8.210 nan 0.000 0.410 105 T N -1.398 113.120 114.554 -0.060 0.000 2.912 105 T HA 0.122 4.472 4.350 0.000 0.000 0.280 105 T C 0.075 174.711 174.700 -0.106 0.000 0.989 105 T CA -0.731 61.270 62.100 -0.166 0.000 0.995 105 T CB 1.484 70.127 68.868 -0.375 0.000 1.077 105 T HN 0.223 nan 8.240 nan 0.000 0.531 106 N N 1.457 120.086 118.700 -0.118 0.000 2.482 106 N HA 0.145 4.885 4.740 0.000 0.000 0.242 106 N C 1.649 177.031 175.510 -0.213 0.000 1.100 106 N CA -0.551 52.429 53.050 -0.116 0.000 0.946 106 N CB 0.732 39.184 38.487 -0.059 0.000 1.227 106 N HN 0.627 nan 8.380 nan 0.000 0.508 107 V N 1.659 121.371 119.914 -0.336 0.000 2.527 107 V HA -0.269 3.851 4.120 0.000 0.000 0.255 107 V C 1.601 177.418 176.094 -0.461 0.000 1.081 107 V CA 1.357 63.396 62.300 -0.434 0.000 1.092 107 V CB -0.935 30.520 31.823 -0.614 0.000 0.673 107 V HN 0.746 nan 8.190 nan 0.000 0.470 108 H N 0.557 119.486 119.070 -0.235 0.000 2.524 108 H HA 0.031 4.588 4.556 0.000 0.000 0.282 108 H C 2.111 177.267 175.328 -0.286 0.000 1.016 108 H CA 1.576 57.362 56.048 -0.436 0.000 1.270 108 H CB -0.038 29.488 29.762 -0.395 0.000 1.394 108 H HN 0.596 nan 8.280 nan 0.000 0.568 109 Q N 0.316 120.054 119.800 -0.105 0.000 2.444 109 Q HA 0.093 4.433 4.340 0.000 0.000 0.206 109 Q C 0.690 176.672 176.000 -0.030 0.000 0.948 109 Q CA 0.222 55.992 55.803 -0.054 0.000 0.946 109 Q CB 0.618 29.318 28.738 -0.062 0.000 1.027 109 Q HN 0.327 nan 8.270 nan 0.000 0.513 110 R N -0.103 120.387 120.500 -0.017 0.000 3.067 110 R HA 0.307 4.647 4.340 0.000 0.000 0.222 110 R C -0.484 175.735 176.300 -0.135 0.000 1.551 110 R CA -0.952 55.092 56.100 -0.094 0.000 1.034 110 R CB 0.587 30.776 30.300 -0.186 0.000 1.889 110 R HN -0.007 nan 8.270 nan 0.000 0.526 111 E N 1.730 121.712 120.200 -0.364 0.000 2.413 111 E HA -0.013 4.337 4.350 0.000 0.000 0.263 111 E C -1.892 174.238 176.600 -0.784 0.000 1.015 111 E CA -0.870 55.232 56.400 -0.497 0.000 0.916 111 E CB 0.250 29.591 29.700 -0.599 0.000 0.947 111 E HN 0.236 nan 8.360 nan 0.000 0.440 112 P HA -0.241 nan 4.420 nan 0.000 0.217 112 P C 0.923 177.808 177.300 -0.691 0.000 1.151 112 P CA 1.202 63.725 63.100 -0.961 0.000 0.849 112 P CB -0.077 31.386 31.700 -0.395 0.000 0.787 113 F N 0.004 119.748 119.950 -0.345 0.000 2.202 113 F HA -0.139 4.388 4.527 0.000 0.000 0.301 113 F C 1.645 177.240 175.800 -0.341 0.000 1.082 113 F CA 1.124 58.971 58.000 -0.255 0.000 1.313 113 F CB -1.400 37.496 39.000 -0.173 0.000 1.024 113 F HN -0.195 nan 8.300 nan 0.000 0.495 114 R N -0.035 119.850 120.500 -1.026 0.000 2.313 114 R HA 0.044 4.384 4.340 0.000 0.000 0.199 114 R C 1.378 177.570 176.300 -0.180 0.000 0.958 114 R CA 0.803 56.371 56.100 -0.886 0.000 1.047 114 R CB -0.791 28.995 30.300 -0.856 0.000 0.955 114 R HN 0.596 nan 8.270 nan 0.000 0.481 115 H N -0.203 118.747 119.070 -0.201 0.000 2.535 115 H HA 0.060 4.616 4.556 0.000 0.000 0.273 115 H C 0.242 175.609 175.328 0.066 0.000 0.983 115 H CA -0.193 55.833 56.048 -0.036 0.000 1.238 115 H CB 0.386 30.177 29.762 0.048 0.000 1.412 115 H HN -0.037 nan 8.280 nan 0.000 0.562 116 Q N 1.363 121.269 119.800 0.176 0.000 2.261 116 Q HA 0.277 4.617 4.340 0.000 0.000 0.252 116 Q C -0.189 175.893 176.000 0.136 0.000 0.915 116 Q CA -0.223 55.639 55.803 0.100 0.000 0.915 116 Q CB 1.971 30.710 28.738 0.001 0.000 1.204 116 Q HN 0.135 nan 8.270 nan 0.000 0.421 117 S N 1.381 117.088 115.700 0.012 0.000 2.542 117 S HA 0.488 4.958 4.470 0.000 0.000 0.293 117 S C -0.644 173.908 174.600 -0.080 0.000 1.089 117 S CA -0.506 57.686 58.200 -0.013 0.000 0.961 117 S CB 0.568 63.816 63.200 0.079 0.000 1.062 117 S HN 0.522 nan 8.310 nan 0.000 0.483 118 Y N 3.249 123.595 120.300 0.077 0.000 2.466 118 Y HA 0.375 4.925 4.550 0.000 0.000 0.272 118 Y C 1.250 177.196 175.900 0.077 0.000 1.169 118 Y CA 0.159 58.302 58.100 0.071 0.000 1.285 118 Y CB 0.077 38.567 38.460 0.050 0.000 1.078 118 Y HN 0.528 nan 8.280 nan 0.000 0.523 119 L N -2.472 118.880 121.223 0.215 0.000 2.388 119 L HA -0.001 4.339 4.340 0.000 0.000 0.209 119 L C 2.200 179.239 176.870 0.282 0.000 1.061 119 L CA 0.379 55.377 54.840 0.264 0.000 0.834 119 L CB -0.476 41.706 42.059 0.204 0.000 1.029 119 L HN -0.083 nan 8.230 nan 0.000 0.473 120 S N 0.985 116.796 115.700 0.184 0.000 2.380 120 S HA -0.221 4.249 4.470 0.000 0.000 0.229 120 S C 1.496 176.144 174.600 0.081 0.000 1.043 120 S CA 1.974 60.251 58.200 0.128 0.000 1.038 120 S CB -0.478 62.788 63.200 0.110 0.000 0.872 120 S HN 0.626 nan 8.310 nan 0.000 0.456 121 D N 0.002 120.455 120.400 0.089 0.000 2.355 121 D HA -0.030 4.610 4.640 0.000 0.000 0.218 121 D C 1.098 177.423 176.300 0.042 0.000 1.004 121 D CA 0.535 54.568 54.000 0.055 0.000 0.880 121 D CB 0.004 40.839 40.800 0.059 0.000 0.911 121 D HN 0.270 nan 8.370 nan 0.000 0.528 122 K N -0.013 120.428 120.400 0.067 0.000 2.402 122 K HA 0.330 4.650 4.320 0.000 0.000 0.204 122 K C 0.541 176.999 176.600 -0.237 0.000 1.056 122 K CA -0.230 56.069 56.287 0.021 0.000 1.069 122 K CB 1.814 34.417 32.500 0.171 0.000 0.888 122 K HN 0.111 nan 8.250 nan 0.000 0.546 123 A N 0.847 123.482 122.820 -0.308 0.000 2.313 123 A HA 0.265 4.585 4.320 0.000 0.000 0.261 123 A C 1.577 178.873 177.584 -0.481 0.000 1.090 123 A CA -0.345 51.220 52.037 -0.787 0.000 0.807 123 A CB 0.628 19.406 19.000 -0.370 0.000 1.055 123 A HN -0.091 nan 8.150 nan 0.000 0.492 124 V N 0.412 120.014 119.914 -0.520 0.000 2.323 124 V HA 0.175 4.295 4.120 0.000 0.000 0.244 124 V C 1.270 177.229 176.094 -0.225 0.000 1.041 124 V CA 2.249 64.396 62.300 -0.255 0.000 1.025 124 V CB -0.875 30.876 31.823 -0.119 0.000 0.656 124 V HN 1.126 nan 8.190 nan 0.000 0.451 125 A N -1.168 121.502 122.820 -0.250 0.000 2.594 125 A HA 0.730 5.050 4.320 0.000 0.000 0.291 125 A C -1.448 176.067 177.584 -0.115 0.000 1.105 125 A CA -0.403 51.515 52.037 -0.197 0.000 0.694 125 A CB 2.052 20.875 19.000 -0.294 0.000 1.291 125 A HN 0.014 nan 8.150 nan 0.000 0.410 126 V N 1.356 121.234 119.914 -0.061 0.000 2.444 126 V HA 0.480 4.600 4.120 0.000 0.000 0.294 126 V C -0.657 175.437 176.094 0.000 0.000 1.022 126 V CA -0.107 62.194 62.300 0.001 0.000 0.850 126 V CB 1.154 33.020 31.823 0.072 0.000 0.992 126 V HN 0.670 nan 8.190 nan 0.000 0.426 127 I N 5.077 125.635 120.570 -0.020 0.000 2.362 127 I HA 0.593 4.763 4.170 0.000 0.000 0.289 127 I C -0.279 175.845 176.117 0.012 0.000 0.994 127 I CA -0.365 60.921 61.300 -0.023 0.000 1.158 127 I CB 1.551 39.504 38.000 -0.078 0.000 1.315 127 I HN 0.840 nan 8.210 nan 0.000 0.451 128 C N 3.683 123.018 119.300 0.058 0.000 2.505 128 C HA 0.852 5.312 4.460 0.000 0.000 0.342 128 C C 0.657 175.676 174.990 0.048 0.000 1.121 128 C CA 0.138 59.211 59.018 0.092 0.000 1.306 128 C CB 0.476 28.326 27.740 0.183 0.000 1.897 128 C HN 1.159 nan 8.230 nan 0.000 0.446 129 G N 3.197 112.013 108.800 0.027 0.000 2.154 129 G HA2 -0.144 3.816 3.960 0.000 0.000 0.186 129 G HA3 -0.144 3.816 3.960 0.000 0.000 0.186 129 G C -0.092 174.825 174.900 0.028 0.000 1.000 129 G CA 0.232 45.337 45.100 0.009 0.000 0.664 129 G HN 1.142 nan 8.290 nan 0.000 0.513 130 L N 1.562 122.812 121.223 0.045 0.000 2.629 130 L HA 0.541 4.881 4.340 0.000 0.000 0.230 130 L C 1.941 178.885 176.870 0.123 0.000 1.151 130 L CA 1.586 56.486 54.840 0.100 0.000 0.924 130 L CB -0.642 41.492 42.059 0.125 0.000 1.137 130 L HN 1.320 nan 8.230 nan 0.000 0.457 131 G N -0.235 108.611 108.800 0.078 0.000 2.594 131 G HA2 -0.385 3.575 3.960 0.000 0.000 0.297 131 G HA3 -0.385 3.575 3.960 0.000 0.000 0.297 131 G C 1.109 176.099 174.900 0.150 0.000 1.273 131 G CA 1.131 46.294 45.100 0.104 0.000 0.974 131 G HN 0.541 nan 8.290 nan 0.000 0.552 132 V N -2.757 117.284 119.914 0.212 0.000 2.626 132 V HA -0.027 4.093 4.120 0.000 0.000 0.252 132 V C 2.294 178.574 176.094 0.310 0.000 1.067 132 V CA 2.617 65.106 62.300 0.314 0.000 1.081 132 V CB -1.140 30.847 31.823 0.273 0.000 0.686 132 V HN 0.982 nan 8.190 nan 0.000 0.468 133 Y N 3.129 123.499 120.300 0.117 0.000 2.151 133 Y HA -0.058 4.492 4.550 0.000 0.000 0.284 133 Y C 2.428 178.370 175.900 0.070 0.000 1.166 133 Y CA 1.544 59.697 58.100 0.089 0.000 1.163 133 Y CB -1.032 37.462 38.460 0.056 0.000 0.974 133 Y HN 0.285 nan 8.280 nan 0.000 0.511 134 G N -0.187 108.603 108.800 -0.017 0.000 2.830 134 G HA2 -0.438 3.522 3.960 0.000 0.000 0.230 134 G HA3 -0.438 3.522 3.960 0.000 0.000 0.230 134 G C 1.459 176.221 174.900 -0.229 0.000 1.172 134 G CA 1.948 46.941 45.100 -0.179 0.000 0.764 134 G HN 0.531 nan 8.290 nan 0.000 0.640 135 Y N 1.003 121.273 120.300 -0.051 0.000 2.081 135 Y HA -0.144 4.406 4.550 0.000 0.000 0.280 135 Y C 3.480 179.327 175.900 -0.089 0.000 1.163 135 Y CA 1.880 59.956 58.100 -0.039 0.000 1.135 135 Y CB -1.110 37.352 38.460 0.003 0.000 0.970 135 Y HN 0.202 nan 8.280 nan 0.000 0.498 136 T N -0.150 114.424 114.554 0.033 0.000 2.759 136 T HA -0.255 4.095 4.350 0.000 0.000 0.269 136 T C 2.144 176.733 174.700 -0.185 0.000 1.042 136 T CA 1.449 63.509 62.100 -0.066 0.000 1.140 136 T CB -0.668 68.155 68.868 -0.075 0.000 0.864 136 T HN 0.466 nan 8.240 nan 0.000 0.455 137 A N 1.274 123.858 122.820 -0.394 0.000 1.897 137 A HA 0.350 4.670 4.320 0.000 0.000 0.215 137 A C 2.677 180.203 177.584 -0.096 0.000 1.181 137 A CA 1.472 53.320 52.037 -0.315 0.000 0.620 137 A CB -1.064 17.660 19.000 -0.460 0.000 0.821 137 A HN 0.486 nan 8.150 nan 0.000 0.443 138 A N 0.164 122.939 122.820 -0.076 0.000 1.940 138 A HA -0.142 4.178 4.320 0.000 0.000 0.219 138 A C 2.100 179.708 177.584 0.041 0.000 1.176 138 A CA 1.667 53.709 52.037 0.009 0.000 0.631 138 A CB -0.622 18.390 19.000 0.021 0.000 0.814 138 A HN 0.513 nan 8.150 nan 0.000 0.446 139 I N -0.995 119.592 120.570 0.028 0.000 2.252 139 I HA -0.173 3.997 4.170 0.000 0.000 0.245 139 I C 2.514 178.617 176.117 -0.023 0.000 1.102 139 I CA 1.071 62.380 61.300 0.016 0.000 1.385 139 I CB -0.362 37.664 38.000 0.044 0.000 1.064 139 I HN 0.223 nan 8.210 nan 0.000 0.414 140 E N 0.539 120.728 120.200 -0.018 0.000 2.114 140 E HA -0.291 4.059 4.350 0.000 0.000 0.199 140 E C 1.986 178.553 176.600 -0.055 0.000 1.008 140 E CA 1.662 58.047 56.400 -0.025 0.000 0.810 140 E CB -0.530 29.166 29.700 -0.006 0.000 0.739 140 E HN 0.534 nan 8.360 nan 0.000 0.456 141 Y N 0.508 120.731 120.300 -0.128 0.000 2.181 141 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 141 Y C 2.142 177.865 175.900 -0.295 0.000 1.146 141 Y CA 1.779 59.790 58.100 -0.149 0.000 1.164 141 Y CB -0.399 37.992 38.460 -0.115 0.000 0.982 141 Y HN 0.042 nan 8.280 nan 0.000 0.515 142 A N 0.213 122.822 122.820 -0.352 0.000 1.855 142 A HA -0.154 4.166 4.320 0.000 0.000 0.215 142 A C 2.229 179.590 177.584 -0.371 0.000 1.191 142 A CA 1.729 53.301 52.037 -0.775 0.000 0.613 142 A CB -1.207 17.424 19.000 -0.616 0.000 0.829 142 A HN 0.517 nan 8.150 nan 0.000 0.442 143 L N -0.733 120.370 121.223 -0.200 0.000 2.349 143 L HA -0.168 4.172 4.340 0.000 0.000 0.220 143 L C 1.295 178.099 176.870 -0.110 0.000 1.130 143 L CA 1.226 56.001 54.840 -0.108 0.000 0.791 143 L CB -0.421 41.598 42.059 -0.066 0.000 0.918 143 L HN 0.463 nan 8.230 nan 0.000 0.444 144 N N -2.220 116.373 118.700 -0.178 0.000 2.214 144 N HA 0.023 4.763 4.740 0.000 0.000 0.214 144 N C -0.390 175.000 175.510 -0.199 0.000 1.132 144 N CA -0.261 52.679 53.050 -0.183 0.000 0.856 144 N CB 0.432 38.783 38.487 -0.227 0.000 1.020 144 N HN 0.148 nan 8.380 nan 0.000 0.509 145 Y N 1.292 121.399 120.300 -0.321 0.000 2.334 145 Y HA 0.322 4.872 4.550 0.000 0.000 0.328 145 Y C 0.360 176.205 175.900 -0.093 0.000 1.130 145 Y CA -0.685 57.256 58.100 -0.264 0.000 1.163 145 Y CB 0.667 38.956 38.460 -0.286 0.000 1.207 145 Y HN -0.028 nan 8.280 nan 0.000 0.471 146 Q N 0.000 119.489 119.800 -0.519 0.000 2.315 146 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 146 Q CA 0.000 55.627 55.803 -0.294 0.000 1.022 146 Q CB 0.000 28.577 28.738 -0.268 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481