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 3c7y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRACALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.763 176.300 -0.896 0.000 1.140 1 M CA 0.000 54.795 55.300 -0.842 0.000 0.988 1 M CB 0.000 31.759 32.600 -1.402 0.000 1.302 2 N N 2.322 120.599 118.700 -0.706 0.000 2.972 2 N HA 0.514 5.253 4.740 -0.001 0.000 0.262 2 N C -0.053 175.259 175.510 -0.329 0.000 1.478 2 N CA -0.840 51.986 53.050 -0.374 0.000 0.841 2 N CB 0.403 38.830 38.487 -0.100 0.000 1.512 2 N HN 0.589 nan 8.380 nan 0.000 0.548 3 I N -0.393 120.079 120.570 -0.163 0.000 2.264 3 I HA -0.029 4.141 4.170 -0.001 0.000 0.248 3 I C 1.061 176.972 176.117 -0.343 0.000 1.111 3 I CA 1.408 62.556 61.300 -0.254 0.000 1.382 3 I CB -0.490 37.318 38.000 -0.319 0.000 1.060 3 I HN 0.609 nan 8.210 nan 0.000 0.418 4 F N 0.831 120.695 119.950 -0.143 0.000 2.146 4 F HA -0.153 4.374 4.527 -0.001 0.000 0.298 4 F C 2.487 178.322 175.800 0.057 0.000 1.096 4 F CA 1.746 59.717 58.000 -0.049 0.000 1.275 4 F CB -0.638 38.312 39.000 -0.083 0.000 1.008 4 F HN 0.095 nan 8.300 nan 0.000 0.480 5 E N -0.174 120.067 120.200 0.067 0.000 2.106 5 E HA -0.225 4.125 4.350 -0.001 0.000 0.192 5 E C 2.197 178.732 176.600 -0.110 0.000 0.984 5 E CA 1.056 57.435 56.400 -0.034 0.000 0.806 5 E CB -0.226 29.386 29.700 -0.148 0.000 0.750 5 E HN 0.403 nan 8.360 nan 0.000 0.458 6 M N 0.713 120.165 119.600 -0.248 0.000 2.059 6 M HA -0.195 4.285 4.480 -0.001 0.000 0.259 6 M C 2.139 178.351 176.300 -0.147 0.000 1.072 6 M CA 1.587 56.668 55.300 -0.366 0.000 1.117 6 M CB -0.054 32.296 32.600 -0.417 0.000 1.320 6 M HN 0.136 nan 8.290 nan 0.000 0.408 7 L N -0.271 120.891 121.223 -0.101 0.000 2.131 7 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 7 L C 2.622 179.452 176.870 -0.068 0.000 1.092 7 L CA 1.023 55.808 54.840 -0.093 0.000 0.759 7 L CB -0.634 41.319 42.059 -0.177 0.000 0.903 7 L HN 0.338 nan 8.230 nan 0.000 0.435 8 R N 0.845 121.335 120.500 -0.016 0.000 2.096 8 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 8 R C 1.988 178.268 176.300 -0.033 0.000 1.127 8 R CA 1.626 57.671 56.100 -0.091 0.000 0.968 8 R CB -0.536 29.759 30.300 -0.008 0.000 0.861 8 R HN 0.263 nan 8.270 nan 0.000 0.440 9 I N 0.489 121.074 120.570 0.026 0.000 2.202 9 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 9 I C 1.450 177.626 176.117 0.099 0.000 1.091 9 I CA 1.579 62.928 61.300 0.082 0.000 1.368 9 I CB -0.257 37.855 38.000 0.187 0.000 1.058 9 I HN 0.168 nan 8.210 nan 0.000 0.410 10 D N 0.395 120.874 120.400 0.131 0.000 2.183 10 D HA -0.126 4.513 4.640 -0.001 0.000 0.203 10 D C 1.984 178.345 176.300 0.101 0.000 0.969 10 D CA 1.055 55.139 54.000 0.139 0.000 0.842 10 D CB -0.074 40.843 40.800 0.195 0.000 0.957 10 D HN 0.384 nan 8.370 nan 0.000 0.484 11 E N 0.124 120.360 120.200 0.061 0.000 2.415 11 E HA 0.219 4.568 4.350 -0.001 0.000 0.197 11 E C 1.375 177.999 176.600 0.039 0.000 1.007 11 E CA 0.372 56.825 56.400 0.089 0.000 0.890 11 E CB 0.867 30.628 29.700 0.102 0.000 0.891 11 E HN 0.175 nan 8.360 nan 0.000 0.496 12 G N 1.863 110.651 108.800 -0.021 0.000 2.697 12 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.240 12 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.240 12 G C -0.637 174.210 174.900 -0.088 0.000 1.346 12 G CA -0.094 44.972 45.100 -0.058 0.000 0.887 12 G HN 0.218 nan 8.290 nan 0.000 0.569 13 L N 0.350 121.511 121.223 -0.103 0.000 2.476 13 L HA 0.665 5.004 4.340 -0.001 0.000 0.269 13 L C -0.460 176.342 176.870 -0.113 0.000 0.965 13 L CA -0.758 54.028 54.840 -0.089 0.000 0.845 13 L CB 1.455 43.467 42.059 -0.077 0.000 1.259 13 L HN 0.871 nan 8.230 nan 0.000 0.403 14 R N 5.796 126.238 120.500 -0.097 0.000 2.561 14 R HA 0.422 4.762 4.340 -0.001 0.000 0.297 14 R C 0.209 176.540 176.300 0.051 0.000 0.969 14 R CA -0.742 55.286 56.100 -0.120 0.000 0.879 14 R CB 2.393 32.414 30.300 -0.465 0.000 1.178 14 R HN 0.686 nan 8.270 nan 0.000 0.445 15 L N 1.201 122.445 121.223 0.036 0.000 2.375 15 L HA 0.042 4.382 4.340 -0.001 0.000 0.215 15 L C 0.135 177.056 176.870 0.085 0.000 1.108 15 L CA 0.881 55.756 54.840 0.059 0.000 0.830 15 L CB -0.245 41.831 42.059 0.028 0.000 0.959 15 L HN 0.417 nan 8.230 nan 0.000 0.457 16 K N 0.122 120.584 120.400 0.104 0.000 2.166 16 K HA 0.502 4.822 4.320 -0.001 0.000 0.245 16 K C -0.420 176.307 176.600 0.212 0.000 0.967 16 K CA -0.692 55.664 56.287 0.116 0.000 0.863 16 K CB 1.491 34.041 32.500 0.084 0.000 1.107 16 K HN -0.167 nan 8.250 nan 0.000 0.436 17 I N 2.678 123.343 120.570 0.159 0.000 2.710 17 I HA 0.004 4.173 4.170 -0.001 0.000 0.286 17 I C -0.374 175.919 176.117 0.294 0.000 1.181 17 I CA 0.221 61.625 61.300 0.173 0.000 1.430 17 I CB -0.099 37.922 38.000 0.036 0.000 1.367 17 I HN 0.670 nan 8.210 nan 0.000 0.577 18 Y N 3.958 124.362 120.300 0.174 0.000 2.638 18 Y HA 0.647 5.197 4.550 -0.001 0.000 0.339 18 Y C -1.050 174.968 175.900 0.197 0.000 1.084 18 Y CA -1.521 56.680 58.100 0.169 0.000 1.068 18 Y CB 0.948 39.467 38.460 0.098 0.000 1.294 18 Y HN 0.260 nan 8.280 nan 0.000 0.480 19 K N 2.255 122.748 120.400 0.156 0.000 2.156 19 K HA 0.199 4.518 4.320 -0.001 0.000 0.271 19 K C -0.842 175.774 176.600 0.027 0.000 0.995 19 K CA -0.807 55.448 56.287 -0.054 0.000 0.890 19 K CB 0.964 33.382 32.500 -0.136 0.000 1.073 19 K HN 0.833 nan 8.250 nan 0.000 0.454 20 D N 0.514 120.885 120.400 -0.049 0.000 2.425 20 D HA -0.063 4.577 4.640 -0.001 0.000 0.274 20 D C 1.217 177.523 176.300 0.010 0.000 1.242 20 D CA -0.221 53.809 54.000 0.051 0.000 1.060 20 D CB -0.185 40.640 40.800 0.043 0.000 1.112 20 D HN 0.564 nan 8.370 nan 0.000 0.561 21 T N -2.695 111.880 114.554 0.035 0.000 2.778 21 T HA -0.197 4.153 4.350 -0.001 0.000 0.269 21 T C 1.044 175.691 174.700 -0.088 0.000 1.050 21 T CA 1.227 63.326 62.100 -0.002 0.000 1.137 21 T CB -0.388 68.500 68.868 0.034 0.000 0.860 21 T HN 0.495 nan 8.240 nan 0.000 0.468 22 E N 0.991 121.085 120.200 -0.176 0.000 2.479 22 E HA 0.273 4.622 4.350 -0.001 0.000 0.193 22 E C 1.574 177.796 176.600 -0.630 0.000 1.049 22 E CA 0.427 56.582 56.400 -0.409 0.000 0.870 22 E CB 0.032 29.407 29.700 -0.541 0.000 0.944 22 E HN 0.749 nan 8.360 nan 0.000 0.492 23 G N 1.420 109.980 108.800 -0.400 0.000 2.136 23 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.242 23 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.242 23 G C -0.144 174.530 174.900 -0.377 0.000 0.989 23 G CA -0.010 44.879 45.100 -0.352 0.000 0.682 23 G HN 0.335 nan 8.290 nan 0.000 0.522 24 Y N -0.642 119.541 120.300 -0.194 0.000 2.310 24 Y HA 0.529 5.079 4.550 -0.001 0.000 0.326 24 Y C 1.026 176.779 175.900 -0.245 0.000 1.151 24 Y CA -1.379 56.587 58.100 -0.224 0.000 1.195 24 Y CB 0.813 39.201 38.460 -0.120 0.000 1.210 24 Y HN 0.173 nan 8.280 nan 0.000 0.483 25 Y N 2.154 122.505 120.300 0.085 0.000 2.650 25 Y HA 0.107 4.657 4.550 -0.001 0.000 0.331 25 Y C 0.477 176.301 175.900 -0.127 0.000 1.165 25 Y CA 0.421 58.498 58.100 -0.039 0.000 1.473 25 Y CB 0.408 38.862 38.460 -0.010 0.000 1.224 25 Y HN 0.569 nan 8.280 nan 0.000 0.533 26 T N 4.540 119.023 114.554 -0.118 0.000 2.787 26 T HA 0.664 5.013 4.350 -0.001 0.000 0.297 26 T C -1.289 173.169 174.700 -0.403 0.000 1.221 26 T CA -0.732 61.188 62.100 -0.300 0.000 1.006 26 T CB 2.108 70.629 68.868 -0.578 0.000 1.328 26 T HN 0.553 nan 8.240 nan 0.000 0.509 27 I N -0.851 119.653 120.570 -0.109 0.000 3.099 27 I HA 0.526 4.695 4.170 -0.001 0.000 0.308 27 I C 0.438 176.756 176.117 0.335 0.000 1.405 27 I CA 0.399 61.834 61.300 0.225 0.000 0.953 27 I CB 1.510 39.614 38.000 0.173 0.000 1.324 27 I HN 0.962 nan 8.210 nan 0.000 0.495 28 G N 3.655 112.652 108.800 0.328 0.000 2.531 28 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.274 28 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.274 28 G C -0.230 174.779 174.900 0.181 0.000 1.159 28 G CA 0.309 45.527 45.100 0.197 0.000 0.969 28 G HN 0.725 nan 8.290 nan 0.000 0.554 29 I N 2.787 123.418 120.570 0.101 0.000 2.318 29 I HA 0.473 4.643 4.170 -0.001 0.000 0.285 29 I C 1.384 177.628 176.117 0.212 0.000 1.127 29 I CA 0.793 62.071 61.300 -0.037 0.000 1.243 29 I CB 0.277 37.920 38.000 -0.596 0.000 1.498 29 I HN 1.777 nan 8.210 nan 0.000 0.535 30 G N 2.968 111.960 108.800 0.319 0.000 2.273 30 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.280 30 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.280 30 G C 0.110 175.145 174.900 0.225 0.000 1.047 30 G CA 0.047 45.353 45.100 0.342 0.000 0.869 30 G HN 0.755 nan 8.290 nan 0.000 0.502 31 H N 0.010 119.157 119.070 0.128 0.000 2.911 31 H HA 0.492 5.047 4.556 -0.001 0.000 0.273 31 H C 0.976 176.290 175.328 -0.022 0.000 1.157 31 H CA -0.845 55.230 56.048 0.045 0.000 1.402 31 H CB 0.371 30.184 29.762 0.084 0.000 1.463 31 H HN 0.357 nan 8.280 nan 0.000 0.475 32 L N 6.543 127.520 121.223 -0.409 0.000 2.513 32 L HA -0.032 4.307 4.340 -0.001 0.000 0.272 32 L C -0.071 176.645 176.870 -0.257 0.000 1.187 32 L CA 0.285 54.958 54.840 -0.279 0.000 0.895 32 L CB 0.410 42.307 42.059 -0.270 0.000 1.147 32 L HN 0.887 nan 8.230 nan 0.000 0.483 33 L N 4.052 125.231 121.223 -0.074 0.000 2.262 33 L HA 0.184 4.524 4.340 -0.001 0.000 0.197 33 L C 0.900 177.754 176.870 -0.026 0.000 1.073 33 L CA 0.544 55.386 54.840 0.004 0.000 0.800 33 L CB 0.129 42.227 42.059 0.064 0.000 0.987 33 L HN 0.717 nan 8.230 nan 0.000 0.470 34 T N -1.945 112.603 114.554 -0.011 0.000 2.885 34 T HA 0.218 4.568 4.350 -0.001 0.000 0.322 34 T C -0.239 174.394 174.700 -0.111 0.000 1.387 34 T CA -0.631 61.444 62.100 -0.043 0.000 1.041 34 T CB 1.730 70.615 68.868 0.029 0.000 1.287 34 T HN -0.044 nan 8.240 nan 0.000 0.491 35 K N 0.980 121.238 120.400 -0.237 0.000 2.379 35 K HA 0.240 4.560 4.320 -0.001 0.000 0.194 35 K C 0.697 177.235 176.600 -0.103 0.000 1.031 35 K CA -0.077 55.930 56.287 -0.467 0.000 1.037 35 K CB 0.327 32.477 32.500 -0.582 0.000 0.824 35 K HN 0.356 nan 8.250 nan 0.000 0.516 36 S N 1.523 117.223 115.700 0.000 0.000 2.580 36 S HA 0.112 4.582 4.470 -0.001 0.000 0.274 36 S C -1.640 173.056 174.600 0.160 0.000 1.329 36 S CA -1.398 56.845 58.200 0.072 0.000 1.036 36 S CB 0.977 64.211 63.200 0.057 0.000 0.919 36 S HN 0.082 nan 8.310 nan 0.000 0.515 37 P HA -0.003 nan 4.420 nan 0.000 0.234 37 P C 0.082 177.561 177.300 0.298 0.000 1.167 37 P CA 0.290 63.483 63.100 0.156 0.000 0.763 37 P CB 0.007 31.762 31.700 0.092 0.000 0.835 38 S N 0.574 116.422 115.700 0.246 0.000 2.422 38 S HA 0.136 4.605 4.470 -0.001 0.000 0.283 38 S C 1.141 175.775 174.600 0.057 0.000 1.163 38 S CA -0.721 57.576 58.200 0.162 0.000 1.054 38 S CB -0.134 63.110 63.200 0.073 0.000 0.967 38 S HN -0.134 nan 8.310 nan 0.000 0.499 39 L N 6.396 127.576 121.223 -0.071 0.000 2.079 39 L HA -0.056 4.283 4.340 -0.001 0.000 0.210 39 L C 1.594 178.310 176.870 -0.258 0.000 1.081 39 L CA 1.993 56.572 54.840 -0.435 0.000 0.752 39 L CB -1.109 40.783 42.059 -0.278 0.000 0.896 39 L HN 0.768 nan 8.230 nan 0.000 0.433 40 N N -0.413 118.219 118.700 -0.114 0.000 2.142 40 N HA -0.104 4.636 4.740 -0.001 0.000 0.186 40 N C 1.870 177.340 175.510 -0.066 0.000 1.023 40 N CA 1.283 54.287 53.050 -0.077 0.000 0.852 40 N CB -0.350 38.114 38.487 -0.037 0.000 0.998 40 N HN 0.487 nan 8.380 nan 0.000 0.424 41 A N 0.781 123.574 122.820 -0.045 0.000 1.972 41 A HA 0.008 4.327 4.320 -0.001 0.000 0.219 41 A C 2.231 179.792 177.584 -0.038 0.000 1.169 41 A CA 1.670 53.694 52.037 -0.023 0.000 0.635 41 A CB -0.757 18.248 19.000 0.010 0.000 0.810 41 A HN 0.352 nan 8.150 nan 0.000 0.446 42 A N -0.526 122.238 122.820 -0.094 0.000 1.968 42 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 42 A C 2.068 179.595 177.584 -0.096 0.000 1.169 42 A CA 1.657 53.628 52.037 -0.109 0.000 0.638 42 A CB -0.295 18.529 19.000 -0.294 0.000 0.812 42 A HN 0.490 nan 8.150 nan 0.000 0.446 43 K N -0.429 119.902 120.400 -0.116 0.000 2.148 43 K HA -0.067 4.252 4.320 -0.001 0.000 0.204 43 K C 2.405 178.979 176.600 -0.042 0.000 1.050 43 K CA 1.218 57.458 56.287 -0.078 0.000 0.942 43 K CB -0.111 32.340 32.500 -0.081 0.000 0.724 43 K HN 0.451 nan 8.250 nan 0.000 0.446 44 S N 0.732 116.410 115.700 -0.036 0.000 2.357 44 S HA -0.124 4.345 4.470 -0.001 0.000 0.221 44 S C 1.728 176.323 174.600 -0.009 0.000 1.031 44 S CA 1.052 59.240 58.200 -0.020 0.000 0.982 44 S CB -0.086 63.104 63.200 -0.016 0.000 0.853 44 S HN 0.192 nan 8.310 nan 0.000 0.458 45 E N 1.019 121.215 120.200 -0.006 0.000 2.118 45 E HA -0.132 4.218 4.350 -0.001 0.000 0.195 45 E C 2.090 178.703 176.600 0.022 0.000 0.992 45 E CA 0.932 57.340 56.400 0.012 0.000 0.804 45 E CB -0.635 29.076 29.700 0.018 0.000 0.741 45 E HN 0.487 nan 8.360 nan 0.000 0.458 46 L N 2.040 123.270 121.223 0.013 0.000 1.989 46 L HA -0.192 4.148 4.340 -0.001 0.000 0.211 46 L C 1.606 178.478 176.870 0.002 0.000 1.071 46 L CA 2.014 56.863 54.840 0.014 0.000 0.749 46 L CB -0.600 41.461 42.059 0.004 0.000 0.890 46 L HN -0.087 nan 8.230 nan 0.000 0.431 47 D N -0.216 120.182 120.400 -0.004 0.000 2.104 47 D HA -0.252 4.387 4.640 -0.001 0.000 0.194 47 D C 2.124 178.423 176.300 -0.003 0.000 0.994 47 D CA 1.672 55.669 54.000 -0.005 0.000 0.830 47 D CB -0.158 40.638 40.800 -0.007 0.000 0.959 47 D HN 0.439 nan 8.370 nan 0.000 0.452 48 K N 0.808 121.209 120.400 0.001 0.000 2.063 48 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 48 K C 1.991 178.594 176.600 0.004 0.000 1.048 48 K CA 1.555 57.844 56.287 0.003 0.000 0.928 48 K CB -0.077 32.427 32.500 0.007 0.000 0.713 48 K HN 0.042 nan 8.250 nan 0.000 0.442 49 A N 0.877 123.702 122.820 0.007 0.000 1.898 49 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 49 A C 1.992 179.563 177.584 -0.022 0.000 1.181 49 A CA 1.228 53.264 52.037 -0.001 0.000 0.620 49 A CB -0.300 18.700 19.000 0.001 0.000 0.819 49 A HN 0.325 nan 8.150 nan 0.000 0.442 50 I N -1.355 119.203 120.570 -0.021 0.000 2.852 50 I HA 0.093 4.262 4.170 -0.001 0.000 0.264 50 I C 1.759 177.869 176.117 -0.012 0.000 1.179 50 I CA 1.351 62.638 61.300 -0.021 0.000 1.480 50 I CB -1.347 36.642 38.000 -0.018 0.000 1.111 50 I HN 0.520 nan 8.210 nan 0.000 0.441 51 G N 2.822 111.617 108.800 -0.008 0.000 2.182 51 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.248 51 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.248 51 G C 0.368 175.265 174.900 -0.005 0.000 1.042 51 G CA 0.619 45.716 45.100 -0.005 0.000 0.775 51 G HN 0.606 nan 8.290 nan 0.000 0.501 52 R N -1.891 118.606 120.500 -0.005 0.000 2.733 52 R HA 0.518 4.858 4.340 -0.001 0.000 0.272 52 R C -1.436 174.861 176.300 -0.005 0.000 1.029 52 R CA -0.902 55.195 56.100 -0.004 0.000 0.888 52 R CB 0.105 30.403 30.300 -0.004 0.000 1.251 52 R HN -0.009 nan 8.270 nan 0.000 0.464 53 N N 0.474 119.171 118.700 -0.004 0.000 2.415 53 N HA 0.220 4.959 4.740 -0.001 0.000 0.246 53 N C -0.350 175.157 175.510 -0.004 0.000 1.078 53 N CA -0.359 52.688 53.050 -0.005 0.000 0.942 53 N CB 0.809 39.293 38.487 -0.005 0.000 1.140 53 N HN 0.530 nan 8.380 nan 0.000 0.501 54 C N 0.981 120.278 119.300 -0.005 0.000 2.735 54 C HA 0.252 4.711 4.460 -0.001 0.000 0.271 54 C C 0.991 175.980 174.990 -0.003 0.000 1.281 54 C CA -0.451 58.565 59.018 -0.003 0.000 1.719 54 C CB -1.374 26.366 27.740 -0.001 0.000 2.024 54 C HN 0.899 nan 8.230 nan 0.000 0.566 55 N N 0.432 119.127 118.700 -0.008 0.000 2.756 55 N HA -0.138 4.602 4.740 -0.001 0.000 0.248 55 N C 0.786 176.291 175.510 -0.008 0.000 1.062 55 N CA 1.328 54.373 53.050 -0.009 0.000 0.696 55 N CB -1.411 37.073 38.487 -0.004 0.000 0.946 55 N HN 0.951 nan 8.380 nan 0.000 0.548 56 G N -2.307 106.485 108.800 -0.013 0.000 2.186 56 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.266 56 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.266 56 G C 0.359 175.268 174.900 0.016 0.000 0.982 56 G CA 1.391 46.485 45.100 -0.010 0.000 0.670 56 G HN 1.681 nan 8.290 nan 0.000 0.533 57 V N -0.342 119.581 119.914 0.016 0.000 3.040 57 V HA 0.925 5.045 4.120 -0.001 0.000 0.312 57 V C -0.044 176.063 176.094 0.023 0.000 1.115 57 V CA -0.505 61.811 62.300 0.027 0.000 0.998 57 V CB 2.351 34.190 31.823 0.026 0.000 1.042 57 V HN 1.169 nan 8.190 nan 0.000 0.433 58 I N 1.000 121.587 120.570 0.029 0.000 3.354 58 I HA 0.857 5.027 4.170 -0.001 0.000 0.316 58 I C -0.112 176.017 176.117 0.021 0.000 1.182 58 I CA -0.367 60.946 61.300 0.022 0.000 0.942 58 I CB 2.078 40.092 38.000 0.023 0.000 1.299 58 I HN 0.880 nan 8.210 nan 0.000 0.473 59 T N -1.205 113.358 114.554 0.016 0.000 2.897 59 T HA 0.325 4.674 4.350 -0.001 0.000 0.278 59 T C 0.759 175.469 174.700 0.017 0.000 0.981 59 T CA -0.262 61.846 62.100 0.013 0.000 0.973 59 T CB 1.828 70.701 68.868 0.008 0.000 1.092 59 T HN 0.950 nan 8.240 nan 0.000 0.543 60 K N 0.173 120.581 120.400 0.014 0.000 2.097 60 K HA -0.145 4.175 4.320 -0.001 0.000 0.206 60 K C 1.545 178.159 176.600 0.023 0.000 1.049 60 K CA 1.728 58.025 56.287 0.016 0.000 0.933 60 K CB -0.324 32.181 32.500 0.008 0.000 0.717 60 K HN 0.627 nan 8.250 nan 0.000 0.442 61 D N 0.576 120.987 120.400 0.017 0.000 2.178 61 D HA -0.147 4.492 4.640 -0.001 0.000 0.202 61 D C 1.665 177.979 176.300 0.024 0.000 0.974 61 D CA 1.175 55.185 54.000 0.018 0.000 0.841 61 D CB 0.123 40.928 40.800 0.007 0.000 0.953 61 D HN 0.434 nan 8.370 nan 0.000 0.478 62 E N 0.627 120.839 120.200 0.020 0.000 2.072 62 E HA -0.068 4.281 4.350 -0.001 0.000 0.190 62 E C 2.149 178.766 176.600 0.029 0.000 0.982 62 E CA 0.703 57.112 56.400 0.015 0.000 0.803 62 E CB 0.059 29.763 29.700 0.006 0.000 0.755 62 E HN 0.139 nan 8.360 nan 0.000 0.453 63 A N 1.466 124.311 122.820 0.042 0.000 1.865 63 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 63 A C 1.880 179.539 177.584 0.125 0.000 1.191 63 A CA 1.825 53.902 52.037 0.066 0.000 0.623 63 A CB -0.606 18.425 19.000 0.052 0.000 0.826 63 A HN 0.243 nan 8.150 nan 0.000 0.444 64 E N -0.405 119.868 120.200 0.122 0.000 2.204 64 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 64 E C 1.981 178.692 176.600 0.185 0.000 0.990 64 E CA 1.048 57.567 56.400 0.198 0.000 0.821 64 E CB -0.135 29.636 29.700 0.119 0.000 0.750 64 E HN 0.590 nan 8.360 nan 0.000 0.477 65 K N 0.514 120.977 120.400 0.106 0.000 2.031 65 K HA -0.120 4.199 4.320 -0.001 0.000 0.205 65 K C 2.040 178.697 176.600 0.094 0.000 1.049 65 K CA 0.621 56.951 56.287 0.071 0.000 0.939 65 K CB 0.042 32.558 32.500 0.027 0.000 0.717 65 K HN 0.023 nan 8.250 nan 0.000 0.438 66 L N 0.696 121.963 121.223 0.073 0.000 2.042 66 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 66 L C 2.072 179.104 176.870 0.271 0.000 1.076 66 L CA 1.532 56.391 54.840 0.032 0.000 0.749 66 L CB -0.992 40.987 42.059 -0.133 0.000 0.893 66 L HN 0.197 nan 8.230 nan 0.000 0.432 67 F N 0.270 120.317 119.950 0.161 0.000 2.069 67 F HA -0.325 4.202 4.527 -0.001 0.000 0.298 67 F C 2.480 178.477 175.800 0.328 0.000 1.113 67 F CA 1.302 59.471 58.000 0.282 0.000 1.214 67 F CB 0.018 39.169 39.000 0.252 0.000 0.978 67 F HN 0.239 nan 8.300 nan 0.000 0.474 68 N N 0.474 119.307 118.700 0.221 0.000 2.104 68 N HA -0.217 4.523 4.740 -0.001 0.000 0.190 68 N C 1.707 177.295 175.510 0.130 0.000 1.024 68 N CA 1.531 54.661 53.050 0.132 0.000 0.853 68 N CB -0.495 38.017 38.487 0.042 0.000 1.008 68 N HN 0.530 nan 8.380 nan 0.000 0.424 69 Q N 0.279 120.160 119.800 0.134 0.000 2.084 69 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 69 Q C 1.129 177.209 176.000 0.134 0.000 0.978 69 Q CA 1.132 57.002 55.803 0.112 0.000 0.844 69 Q CB 0.029 28.826 28.738 0.097 0.000 0.898 69 Q HN 0.310 nan 8.270 nan 0.000 0.426 70 D N -0.310 120.222 120.400 0.219 0.000 2.144 70 D HA -0.104 4.536 4.640 -0.001 0.000 0.200 70 D C 1.908 178.347 176.300 0.232 0.000 0.978 70 D CA 0.731 54.871 54.000 0.233 0.000 0.833 70 D CB -0.029 41.002 40.800 0.386 0.000 0.961 70 D HN 0.035 nan 8.370 nan 0.000 0.470 71 V N 0.917 120.938 119.914 0.178 0.000 2.307 71 V HA -0.230 3.890 4.120 -0.001 0.000 0.245 71 V C 2.106 178.200 176.094 -0.000 0.000 1.045 71 V CA 1.851 64.156 62.300 0.008 0.000 1.024 71 V CB -0.412 31.157 31.823 -0.423 0.000 0.651 71 V HN 0.107 nan 8.190 nan 0.000 0.449 72 D N 0.170 120.587 120.400 0.029 0.000 2.123 72 D HA -0.176 4.464 4.640 -0.001 0.000 0.196 72 D C 2.111 178.415 176.300 0.006 0.000 0.992 72 D CA 1.578 55.591 54.000 0.021 0.000 0.833 72 D CB -0.147 40.678 40.800 0.042 0.000 0.954 72 D HN 0.378 nan 8.370 nan 0.000 0.455 73 A N 0.479 123.312 122.820 0.022 0.000 1.877 73 A HA -0.009 4.310 4.320 -0.001 0.000 0.216 73 A C 2.398 179.970 177.584 -0.020 0.000 1.186 73 A CA 2.308 54.345 52.037 0.001 0.000 0.620 73 A CB -1.204 17.800 19.000 0.007 0.000 0.822 73 A HN 0.347 nan 8.150 nan 0.000 0.443 74 A N -0.509 122.311 122.820 -0.001 0.000 1.883 74 A HA -0.040 4.280 4.320 -0.001 0.000 0.217 74 A C 2.255 179.796 177.584 -0.073 0.000 1.186 74 A CA 1.978 54.007 52.037 -0.014 0.000 0.624 74 A CB -1.080 17.962 19.000 0.070 0.000 0.822 74 A HN 0.443 nan 8.150 nan 0.000 0.444 75 V N 0.368 120.230 119.914 -0.086 0.000 2.295 75 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 75 V C 2.717 178.716 176.094 -0.157 0.000 1.049 75 V CA 2.098 64.299 62.300 -0.165 0.000 1.024 75 V CB -0.890 30.859 31.823 -0.122 0.000 0.648 75 V HN 0.455 nan 8.190 nan 0.000 0.447 76 R N 0.722 121.169 120.500 -0.089 0.000 2.105 76 R HA -0.112 4.227 4.340 -0.001 0.000 0.239 76 R C 2.435 178.688 176.300 -0.078 0.000 1.135 76 R CA 1.534 57.592 56.100 -0.070 0.000 0.967 76 R CB -1.553 28.724 30.300 -0.037 0.000 0.861 76 R HN 0.586 nan 8.270 nan 0.000 0.442 77 G N 1.115 109.869 108.800 -0.077 0.000 2.421 77 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.216 77 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.216 77 G C 1.671 176.518 174.900 -0.089 0.000 1.171 77 G CA 0.585 45.643 45.100 -0.071 0.000 0.775 77 G HN 0.232 nan 8.290 nan 0.000 0.543 78 I N 0.470 120.957 120.570 -0.138 0.000 2.127 78 I HA -0.171 3.999 4.170 -0.001 0.000 0.241 78 I C 2.692 178.717 176.117 -0.153 0.000 1.075 78 I CA 0.871 62.067 61.300 -0.173 0.000 1.334 78 I CB -0.193 37.595 38.000 -0.354 0.000 1.040 78 I HN 0.107 nan 8.210 nan 0.000 0.405 79 L N -0.065 121.047 121.223 -0.184 0.000 2.261 79 L HA -0.196 4.144 4.340 -0.001 0.000 0.216 79 L C 2.442 179.281 176.870 -0.051 0.000 1.114 79 L CA 1.141 55.916 54.840 -0.108 0.000 0.777 79 L CB -0.473 41.528 42.059 -0.098 0.000 0.910 79 L HN 0.225 nan 8.230 nan 0.000 0.440 80 R N -0.851 119.618 120.500 -0.052 0.000 2.280 80 R HA 0.053 4.393 4.340 -0.001 0.000 0.195 80 R C 0.704 176.991 176.300 -0.023 0.000 0.935 80 R CA -0.162 55.920 56.100 -0.030 0.000 1.033 80 R CB 0.118 30.399 30.300 -0.030 0.000 0.964 80 R HN 0.235 nan 8.270 nan 0.000 0.489 81 N N 0.751 119.434 118.700 -0.028 0.000 2.430 81 N HA 0.051 4.790 4.740 -0.001 0.000 0.265 81 N C 0.518 176.027 175.510 -0.002 0.000 1.100 81 N CA 0.105 53.145 53.050 -0.016 0.000 0.961 81 N CB 1.693 40.167 38.487 -0.021 0.000 1.075 81 N HN 0.044 nan 8.380 nan 0.000 0.478 82 A N 4.668 127.489 122.820 0.002 0.000 1.940 82 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 82 A C 1.771 179.364 177.584 0.015 0.000 1.176 82 A CA 1.527 53.569 52.037 0.009 0.000 0.631 82 A CB -0.037 18.967 19.000 0.006 0.000 0.814 82 A HN 0.708 nan 8.150 nan 0.000 0.446 83 K N -0.105 120.304 120.400 0.014 0.000 2.137 83 K HA 0.216 4.535 4.320 -0.001 0.000 0.202 83 K C 1.579 178.197 176.600 0.029 0.000 1.052 83 K CA 0.863 57.162 56.287 0.020 0.000 0.961 83 K CB -0.386 32.125 32.500 0.018 0.000 0.741 83 K HN 0.468 nan 8.250 nan 0.000 0.452 84 L N 0.704 121.943 121.223 0.026 0.000 2.162 84 L HA 0.079 4.418 4.340 -0.001 0.000 0.205 84 L C 2.438 179.360 176.870 0.087 0.000 1.086 84 L CA 0.753 55.619 54.840 0.044 0.000 0.778 84 L CB -0.366 41.701 42.059 0.013 0.000 0.928 84 L HN 0.088 nan 8.230 nan 0.000 0.446 85 K N 0.692 121.130 120.400 0.063 0.000 2.020 85 K HA -0.189 4.131 4.320 -0.001 0.000 0.212 85 K C -0.461 176.219 176.600 0.134 0.000 1.050 85 K CA 1.902 58.248 56.287 0.097 0.000 0.929 85 K CB -0.900 31.632 32.500 0.053 0.000 0.714 85 K HN 0.185 nan 8.250 nan 0.000 0.443 86 P HA -0.126 nan 4.420 nan 0.000 0.216 86 P C 1.619 178.969 177.300 0.083 0.000 1.150 86 P CA 1.116 64.259 63.100 0.072 0.000 0.837 86 P CB -0.057 31.671 31.700 0.045 0.000 0.786 87 V N -0.815 119.157 119.914 0.097 0.000 2.270 87 V HA -0.252 3.868 4.120 -0.001 0.000 0.245 87 V C 2.586 178.758 176.094 0.131 0.000 1.043 87 V CA 1.742 64.102 62.300 0.100 0.000 1.014 87 V CB -1.618 30.266 31.823 0.101 0.000 0.645 87 V HN -0.032 nan 8.190 nan 0.000 0.447 88 Y N 1.442 121.775 120.300 0.056 0.000 2.151 88 Y HA -0.299 4.250 4.550 -0.002 0.000 0.284 88 Y C 2.357 178.289 175.900 0.054 0.000 1.166 88 Y CA 2.196 60.331 58.100 0.060 0.000 1.163 88 Y CB -0.222 38.263 38.460 0.041 0.000 0.974 88 Y HN 0.318 nan 8.280 nan 0.000 0.511 89 D N -0.994 119.473 120.400 0.112 0.000 2.219 89 D HA -0.137 4.503 4.640 -0.001 0.000 0.205 89 D C 2.367 178.656 176.300 -0.017 0.000 0.970 89 D CA 1.411 55.433 54.000 0.037 0.000 0.851 89 D CB -0.343 40.510 40.800 0.088 0.000 0.943 89 D HN 0.480 nan 8.370 nan 0.000 0.488 90 S N -0.432 115.274 115.700 0.010 0.000 2.489 90 S HA 0.007 4.477 4.470 -0.001 0.000 0.228 90 S C 1.018 175.637 174.600 0.031 0.000 0.995 90 S CA -0.108 58.107 58.200 0.025 0.000 0.934 90 S CB -0.215 63.012 63.200 0.045 0.000 0.771 90 S HN 0.081 nan 8.310 nan 0.000 0.522 91 L N 3.126 124.337 121.223 -0.020 0.000 2.439 91 L HA 0.353 4.693 4.340 -0.001 0.000 0.261 91 L C 0.594 177.414 176.870 -0.083 0.000 1.153 91 L CA -0.884 53.950 54.840 -0.009 0.000 0.808 91 L CB 0.363 42.394 42.059 -0.046 0.000 1.126 91 L HN 0.372 nan 8.230 nan 0.000 0.460 92 D N 1.129 121.489 120.400 -0.066 0.000 2.377 92 D HA 0.113 4.752 4.640 -0.001 0.000 0.245 92 D C 0.796 177.008 176.300 -0.148 0.000 1.196 92 D CA -0.069 53.874 54.000 -0.094 0.000 0.962 92 D CB 1.310 42.050 40.800 -0.101 0.000 1.127 92 D HN 0.581 nan 8.370 nan 0.000 0.471 93 A N 1.042 123.792 122.820 -0.118 0.000 1.849 93 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 93 A C 2.451 179.948 177.584 -0.145 0.000 1.202 93 A CA 2.339 54.315 52.037 -0.101 0.000 0.629 93 A CB -1.210 17.777 19.000 -0.023 0.000 0.834 93 A HN 0.482 nan 8.150 nan 0.000 0.447 94 V N 0.095 119.880 119.914 -0.215 0.000 2.252 94 V HA -0.348 3.772 4.120 -0.001 0.000 0.249 94 V C 2.655 178.452 176.094 -0.494 0.000 1.056 94 V CA 2.504 64.526 62.300 -0.463 0.000 1.022 94 V CB -0.951 30.484 31.823 -0.647 0.000 0.641 94 V HN 0.534 nan 8.190 nan 0.000 0.445 95 R N -0.087 120.181 120.500 -0.387 0.000 2.120 95 R HA -0.113 4.226 4.340 -0.001 0.000 0.234 95 R C 2.431 178.596 176.300 -0.225 0.000 1.123 95 R CA 1.347 57.248 56.100 -0.331 0.000 0.975 95 R CB -0.597 29.576 30.300 -0.213 0.000 0.866 95 R HN 0.566 nan 8.270 nan 0.000 0.446 96 A N 0.701 123.408 122.820 -0.189 0.000 1.940 96 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 96 A C 2.366 179.956 177.584 0.010 0.000 1.176 96 A CA 1.480 53.431 52.037 -0.143 0.000 0.631 96 A CB -0.749 18.007 19.000 -0.407 0.000 0.814 96 A HN 0.458 nan 8.150 nan 0.000 0.446 97 C N -0.962 118.291 119.300 -0.078 0.000 2.422 97 C HA 0.069 4.529 4.460 -0.001 0.000 0.279 97 C C 3.242 178.155 174.990 -0.128 0.000 1.305 97 C CA 0.601 59.596 59.018 -0.039 0.000 1.757 97 C CB -1.435 26.338 27.740 0.056 0.000 1.962 97 C HN 0.710 nan 8.230 nan 0.000 0.499 98 A N 0.163 122.776 122.820 -0.345 0.000 1.930 98 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 98 A C 2.030 179.439 177.584 -0.292 0.000 1.175 98 A CA 1.422 53.117 52.037 -0.571 0.000 0.627 98 A CB -0.528 17.576 19.000 -1.493 0.000 0.815 98 A HN 0.482 nan 8.150 nan 0.000 0.443 99 L N -0.085 121.128 121.223 -0.017 0.000 2.093 99 L HA -0.034 4.306 4.340 -0.001 0.000 0.208 99 L C 2.174 179.118 176.870 0.122 0.000 1.085 99 L CA 1.504 56.504 54.840 0.266 0.000 0.755 99 L CB -0.429 41.854 42.059 0.372 0.000 0.904 99 L HN 0.430 nan 8.230 nan 0.000 0.435 100 I N -0.470 120.157 120.570 0.095 0.000 2.226 100 I HA -0.302 3.868 4.170 -0.001 0.000 0.245 100 I C 2.382 178.531 176.117 0.053 0.000 1.100 100 I CA 1.280 62.611 61.300 0.052 0.000 1.374 100 I CB -0.575 37.437 38.000 0.021 0.000 1.057 100 I HN 0.419 nan 8.210 nan 0.000 0.413 101 N N 1.345 120.056 118.700 0.017 0.000 2.036 101 N HA -0.223 4.516 4.740 -0.001 0.000 0.195 101 N C 1.972 177.548 175.510 0.109 0.000 1.037 101 N CA 1.917 54.996 53.050 0.049 0.000 0.855 101 N CB -0.144 38.367 38.487 0.040 0.000 1.033 101 N HN 0.276 nan 8.380 nan 0.000 0.423 102 M N 0.007 119.625 119.600 0.029 0.000 2.108 102 M HA -0.144 4.336 4.480 -0.001 0.000 0.261 102 M C 2.232 178.477 176.300 -0.092 0.000 1.066 102 M CA 1.120 56.343 55.300 -0.128 0.000 1.107 102 M CB -0.185 32.215 32.600 -0.333 0.000 1.356 102 M HN -0.040 nan 8.290 nan 0.000 0.406 103 V N -0.178 119.720 119.914 -0.027 0.000 2.343 103 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 103 V C 2.100 178.227 176.094 0.055 0.000 1.051 103 V CA 1.830 64.120 62.300 -0.016 0.000 1.036 103 V CB -0.804 31.009 31.823 -0.017 0.000 0.654 103 V HN 0.378 nan 8.190 nan 0.000 0.451 104 F N 0.618 120.550 119.950 -0.030 0.000 2.134 104 F HA -0.231 4.295 4.527 -0.001 0.000 0.299 104 F C 2.576 178.392 175.800 0.026 0.000 1.097 104 F CA 2.357 60.363 58.000 0.011 0.000 1.264 104 F CB -0.177 38.850 39.000 0.046 0.000 1.001 104 F HN 0.109 nan 8.300 nan 0.000 0.479 105 Q N -0.068 119.908 119.800 0.292 0.000 2.083 105 Q HA -0.165 4.174 4.340 -0.001 0.000 0.198 105 Q C 1.989 178.031 176.000 0.069 0.000 0.969 105 Q CA 1.841 57.770 55.803 0.210 0.000 0.838 105 Q CB -0.042 28.852 28.738 0.260 0.000 0.900 105 Q HN 0.652 nan 8.270 nan 0.000 0.436 106 M N -2.795 116.800 119.600 -0.007 0.000 2.292 106 M HA 0.377 4.857 4.480 -0.001 0.000 0.286 106 M C 0.307 176.579 176.300 -0.048 0.000 1.002 106 M CA 0.629 55.910 55.300 -0.031 0.000 1.029 106 M CB 1.570 34.121 32.600 -0.083 0.000 1.537 106 M HN 0.067 nan 8.290 nan 0.000 0.543 107 G N 2.695 111.456 108.800 -0.066 0.000 2.692 107 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.686 107 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.686 107 G C -0.016 174.846 174.900 -0.062 0.000 1.243 107 G CA 0.040 45.100 45.100 -0.068 0.000 0.782 107 G HN 0.741 nan 8.290 nan 0.000 0.625 108 E N -0.430 119.737 120.200 -0.055 0.000 2.150 108 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 108 E C 2.121 178.702 176.600 -0.031 0.000 0.985 108 E CA 1.975 58.347 56.400 -0.048 0.000 0.814 108 E CB -0.193 29.480 29.700 -0.045 0.000 0.752 108 E HN 0.827 nan 8.360 nan 0.000 0.466 109 T N -0.601 113.939 114.554 -0.023 0.000 2.857 109 T HA -0.001 4.349 4.350 -0.001 0.000 0.266 109 T C 1.843 176.553 174.700 0.018 0.000 1.048 109 T CA 1.524 63.622 62.100 -0.003 0.000 1.139 109 T CB -0.554 68.311 68.868 -0.005 0.000 0.874 109 T HN 0.361 nan 8.240 nan 0.000 0.455 110 G N 0.499 109.306 108.800 0.012 0.000 2.402 110 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.216 110 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.216 110 G C 1.677 176.614 174.900 0.060 0.000 1.162 110 G CA 0.963 46.094 45.100 0.052 0.000 0.777 110 G HN 0.491 nan 8.290 nan 0.000 0.539 111 V N 1.538 121.410 119.914 -0.070 0.000 2.453 111 V HA -0.047 4.073 4.120 -0.001 0.000 0.247 111 V C 3.244 179.341 176.094 0.005 0.000 1.048 111 V CA 1.634 63.823 62.300 -0.185 0.000 1.049 111 V CB -0.647 31.038 31.823 -0.231 0.000 0.672 111 V HN 0.437 nan 8.190 nan 0.000 0.457 112 A N 0.608 123.446 122.820 0.030 0.000 2.131 112 A HA -0.068 4.251 4.320 -0.001 0.000 0.220 112 A C 2.233 179.877 177.584 0.100 0.000 1.158 112 A CA 1.603 53.671 52.037 0.052 0.000 0.665 112 A CB -0.794 18.222 19.000 0.027 0.000 0.795 112 A HN 0.555 nan 8.150 nan 0.000 0.460 113 G N -1.957 106.944 108.800 0.168 0.000 2.712 113 G HA2 0.098 4.058 3.960 -0.001 0.000 0.212 113 G HA3 0.098 4.058 3.960 -0.001 0.000 0.212 113 G C 0.610 175.604 174.900 0.157 0.000 1.142 113 G CA -0.098 45.090 45.100 0.147 0.000 0.789 113 G HN 0.475 nan 8.290 nan 0.000 0.535 114 F N 2.361 122.291 119.950 -0.034 0.000 2.798 114 F HA 0.125 4.651 4.527 -0.002 0.000 0.324 114 F C 2.080 177.855 175.800 -0.040 0.000 1.210 114 F CA -0.401 57.576 58.000 -0.038 0.000 1.379 114 F CB -0.181 38.779 39.000 -0.067 0.000 1.368 114 F HN -0.030 nan 8.300 nan 0.000 0.565 115 T N -0.591 114.012 114.554 0.082 0.000 2.653 115 T HA -0.268 4.081 4.350 -0.001 0.000 0.268 115 T C 1.948 176.659 174.700 0.018 0.000 1.035 115 T CA 1.719 63.842 62.100 0.039 0.000 1.154 115 T CB -0.115 68.758 68.868 0.009 0.000 0.862 115 T HN 0.397 nan 8.240 nan 0.000 0.441 116 N N 0.814 119.512 118.700 -0.002 0.000 2.216 116 N HA 0.012 4.752 4.740 -0.001 0.000 0.183 116 N C 2.208 177.714 175.510 -0.006 0.000 1.017 116 N CA 0.905 53.946 53.050 -0.015 0.000 0.861 116 N CB -0.413 38.054 38.487 -0.033 0.000 0.986 116 N HN 0.300 nan 8.380 nan 0.000 0.428 117 S N 1.557 117.273 115.700 0.026 0.000 2.368 117 S HA 0.046 4.515 4.470 -0.001 0.000 0.224 117 S C 2.172 176.761 174.600 -0.018 0.000 1.029 117 S CA 0.527 58.742 58.200 0.025 0.000 0.988 117 S CB -0.229 63.048 63.200 0.128 0.000 0.838 117 S HN 0.232 nan 8.310 nan 0.000 0.462 118 L N 0.780 122.010 121.223 0.012 0.000 2.012 118 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 118 L C 2.785 179.642 176.870 -0.021 0.000 1.073 118 L CA 1.431 56.266 54.840 -0.009 0.000 0.748 118 L CB -0.449 41.625 42.059 0.024 0.000 0.891 118 L HN 0.220 nan 8.230 nan 0.000 0.431 119 R N -0.410 120.078 120.500 -0.020 0.000 2.091 119 R HA -0.169 4.170 4.340 -0.001 0.000 0.238 119 R C 2.380 178.641 176.300 -0.066 0.000 1.136 119 R CA 1.695 57.774 56.100 -0.035 0.000 0.959 119 R CB -0.193 30.087 30.300 -0.032 0.000 0.856 119 R HN 0.260 nan 8.270 nan 0.000 0.437 120 M N -0.169 119.388 119.600 -0.072 0.000 2.159 120 M HA -0.175 4.305 4.480 -0.001 0.000 0.263 120 M C 1.987 178.190 176.300 -0.161 0.000 1.063 120 M CA 1.504 56.737 55.300 -0.111 0.000 1.110 120 M CB -0.088 32.463 32.600 -0.081 0.000 1.374 120 M HN 0.164 nan 8.290 nan 0.000 0.411 121 L N -0.691 120.472 121.223 -0.099 0.000 2.056 121 L HA -0.225 4.114 4.340 -0.001 0.000 0.207 121 L C 2.598 179.427 176.870 -0.068 0.000 1.078 121 L CA 1.295 56.114 54.840 -0.035 0.000 0.749 121 L CB -0.632 41.418 42.059 -0.015 0.000 0.901 121 L HN 0.379 nan 8.230 nan 0.000 0.433 122 Q N -0.203 119.562 119.800 -0.058 0.000 2.096 122 Q HA -0.287 4.052 4.340 -0.001 0.000 0.204 122 Q C 2.129 178.060 176.000 -0.115 0.000 0.982 122 Q CA 1.704 57.479 55.803 -0.047 0.000 0.850 122 Q CB 0.031 28.751 28.738 -0.030 0.000 0.901 122 Q HN 0.467 nan 8.270 nan 0.000 0.422 123 Q N -0.261 119.434 119.800 -0.175 0.000 2.472 123 Q HA -0.029 4.311 4.340 -0.001 0.000 0.208 123 Q C -0.351 175.422 176.000 -0.379 0.000 0.958 123 Q CA 0.411 56.085 55.803 -0.215 0.000 0.932 123 Q CB 0.406 29.039 28.738 -0.174 0.000 1.007 123 Q HN 0.158 nan 8.270 nan 0.000 0.508 124 K N -0.556 119.456 120.400 -0.648 0.000 3.291 124 K HA -0.201 4.119 4.320 -0.001 0.000 0.290 124 K C -0.785 174.928 176.600 -1.479 0.000 1.235 124 K CA 0.510 55.948 56.287 -1.415 0.000 0.848 124 K CB -1.315 30.707 32.500 -0.797 0.000 1.295 124 K HN 0.212 nan 8.250 nan 0.000 0.497 125 R N 0.450 120.441 120.500 -0.848 0.000 4.138 125 R HA 0.086 4.426 4.340 -0.001 0.000 0.206 125 R C 0.857 176.988 176.300 -0.281 0.000 1.667 125 R CA -0.244 55.572 56.100 -0.473 0.000 1.481 125 R CB -0.400 29.747 30.300 -0.255 0.000 1.388 125 R HN 0.269 nan 8.270 nan 0.000 0.776 126 W N 0.638 121.942 121.300 0.006 0.000 2.301 126 W HA -0.270 4.390 4.660 0.000 0.000 0.325 126 W C 1.239 177.772 176.519 0.024 0.000 1.250 126 W CA 0.937 58.296 57.345 0.022 0.000 1.261 126 W CB -0.190 29.291 29.460 0.034 0.000 1.157 126 W HN 0.374 nan 8.180 nan 0.000 0.473 127 D N -0.200 120.335 120.400 0.225 0.000 2.144 127 D HA -0.150 4.490 4.640 -0.001 0.000 0.199 127 D C 1.830 178.178 176.300 0.080 0.000 0.984 127 D CA 1.590 55.672 54.000 0.136 0.000 0.834 127 D CB -0.277 40.582 40.800 0.098 0.000 0.955 127 D HN 0.264 nan 8.370 nan 0.000 0.465 128 E N 0.212 120.435 120.200 0.038 0.000 2.072 128 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 128 E C 2.090 178.699 176.600 0.016 0.000 0.985 128 E CA 0.950 57.354 56.400 0.006 0.000 0.801 128 E CB -0.067 29.614 29.700 -0.031 0.000 0.750 128 E HN 0.237 nan 8.360 nan 0.000 0.452 129 A N 1.401 124.240 122.820 0.031 0.000 1.930 129 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 129 A C 2.381 180.008 177.584 0.071 0.000 1.175 129 A CA 1.534 53.590 52.037 0.033 0.000 0.627 129 A CB -0.625 18.391 19.000 0.026 0.000 0.815 129 A HN 0.287 nan 8.150 nan 0.000 0.443 130 A N -0.537 122.352 122.820 0.116 0.000 1.902 130 A HA -0.019 4.301 4.320 -0.001 0.000 0.217 130 A C 2.237 179.864 177.584 0.072 0.000 1.181 130 A CA 1.822 53.940 52.037 0.136 0.000 0.623 130 A CB -0.900 18.191 19.000 0.153 0.000 0.818 130 A HN 0.366 nan 8.150 nan 0.000 0.443 131 V N 1.023 120.959 119.914 0.035 0.000 2.295 131 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 131 V C 2.527 178.605 176.094 -0.027 0.000 1.049 131 V CA 2.154 64.446 62.300 -0.014 0.000 1.024 131 V CB -0.887 30.928 31.823 -0.013 0.000 0.648 131 V HN 0.753 nan 8.190 nan 0.000 0.447 132 N N 0.166 118.866 118.700 0.000 0.000 2.120 132 N HA -0.152 4.588 4.740 -0.001 0.000 0.188 132 N C 1.948 177.484 175.510 0.043 0.000 1.024 132 N CA 1.495 54.543 53.050 -0.002 0.000 0.852 132 N CB -0.119 38.368 38.487 -0.000 0.000 1.003 132 N HN 0.416 nan 8.380 nan 0.000 0.424 133 L N 0.892 122.192 121.223 0.128 0.000 2.081 133 L HA -0.175 4.165 4.340 -0.001 0.000 0.212 133 L C 2.483 179.530 176.870 0.295 0.000 1.080 133 L CA 1.384 56.419 54.840 0.326 0.000 0.754 133 L CB -0.364 41.930 42.059 0.392 0.000 0.893 133 L HN 0.213 nan 8.230 nan 0.000 0.433 134 A N -0.755 122.065 122.820 0.001 0.000 2.066 134 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 134 A C 1.237 178.626 177.584 -0.325 0.000 1.157 134 A CA 0.677 52.459 52.037 -0.426 0.000 0.670 134 A CB -0.203 18.328 19.000 -0.781 0.000 0.804 134 A HN 0.258 nan 8.150 nan 0.000 0.453 135 K N 1.928 122.254 120.400 -0.122 0.000 2.278 135 K HA 0.239 4.558 4.320 -0.001 0.000 0.237 135 K C -0.584 176.006 176.600 -0.016 0.000 1.229 135 K CA 0.313 56.555 56.287 -0.075 0.000 1.155 135 K CB -0.285 32.172 32.500 -0.072 0.000 1.590 135 K HN 0.507 nan 8.250 nan 0.000 0.290 136 S N -0.775 114.974 115.700 0.083 0.000 2.565 136 S HA 0.271 4.740 4.470 -0.001 0.000 0.269 136 S C 0.526 175.269 174.600 0.239 0.000 1.153 136 S CA -1.137 57.153 58.200 0.150 0.000 0.835 136 S CB 2.080 65.482 63.200 0.336 0.000 1.122 136 S HN 0.486 nan 8.310 nan 0.000 0.462 137 R N -0.235 120.396 120.500 0.217 0.000 2.096 137 R HA -0.104 4.236 4.340 -0.001 0.000 0.235 137 R C 1.848 178.333 176.300 0.308 0.000 1.127 137 R CA 1.920 58.147 56.100 0.212 0.000 0.968 137 R CB -0.509 29.897 30.300 0.176 0.000 0.861 137 R HN 0.799 nan 8.270 nan 0.000 0.440 138 W N 0.862 122.299 121.300 0.229 0.000 2.290 138 W HA -0.338 4.322 4.660 0.000 0.000 0.323 138 W C 1.926 178.585 176.519 0.234 0.000 1.260 138 W CA 2.139 59.637 57.345 0.256 0.000 1.266 138 W CB -1.135 28.560 29.460 0.392 0.000 1.149 138 W HN 0.228 nan 8.180 nan 0.000 0.482 139 Y N 1.264 121.550 120.300 -0.024 0.000 2.242 139 Y HA -0.177 4.373 4.550 -0.001 0.000 0.291 139 Y C 2.132 177.942 175.900 -0.149 0.000 1.137 139 Y CA 2.564 60.493 58.100 -0.286 0.000 1.181 139 Y CB -0.815 37.568 38.460 -0.128 0.000 0.989 139 Y HN 0.002 nan 8.280 nan 0.000 0.527 140 N N -0.564 118.217 118.700 0.135 0.000 2.331 140 N HA -0.147 4.593 4.740 -0.001 0.000 0.180 140 N C 1.575 177.058 175.510 -0.045 0.000 1.019 140 N CA 1.141 54.217 53.050 0.043 0.000 0.881 140 N CB -0.013 38.543 38.487 0.115 0.000 0.972 140 N HN 0.345 nan 8.380 nan 0.000 0.435 141 Q N -0.568 119.221 119.800 -0.018 0.000 2.204 141 Q HA 0.079 4.419 4.340 -0.001 0.000 0.198 141 Q C 0.391 176.348 176.000 -0.072 0.000 0.946 141 Q CA 1.016 56.809 55.803 -0.017 0.000 0.859 141 Q CB 0.040 28.810 28.738 0.053 0.000 0.946 141 Q HN 0.408 nan 8.270 nan 0.000 0.474 142 T N -1.806 112.661 114.554 -0.144 0.000 3.317 142 T HA 0.311 4.661 4.350 -0.001 0.000 0.361 142 T C -2.368 172.114 174.700 -0.364 0.000 1.499 142 T CA -1.633 60.363 62.100 -0.173 0.000 1.529 142 T CB 1.603 70.437 68.868 -0.057 0.000 0.997 142 T HN -0.134 nan 8.240 nan 0.000 0.624 143 P HA -0.081 nan 4.420 nan 0.000 0.214 143 P C 1.117 178.151 177.300 -0.443 0.000 1.162 143 P CA 1.186 63.924 63.100 -0.603 0.000 0.879 143 P CB 0.124 31.522 31.700 -0.504 0.000 0.786 144 N N -0.757 117.781 118.700 -0.270 0.000 2.188 144 N HA -0.113 4.627 4.740 -0.001 0.000 0.184 144 N C 2.103 177.511 175.510 -0.170 0.000 1.018 144 N CA 0.731 53.665 53.050 -0.193 0.000 0.858 144 N CB -0.357 38.050 38.487 -0.132 0.000 0.989 144 N HN 0.032 nan 8.380 nan 0.000 0.426 145 R N 0.826 121.238 120.500 -0.146 0.000 2.062 145 R HA 0.001 4.340 4.340 -0.001 0.000 0.231 145 R C 2.040 178.285 176.300 -0.092 0.000 1.136 145 R CA 1.323 57.390 56.100 -0.056 0.000 0.948 145 R CB -0.371 29.956 30.300 0.045 0.000 0.845 145 R HN 0.220 nan 8.270 nan 0.000 0.430 146 A N 1.580 124.187 122.820 -0.355 0.000 1.917 146 A HA -0.221 4.099 4.320 -0.001 0.000 0.219 146 A C 2.074 179.510 177.584 -0.246 0.000 1.182 146 A CA 1.792 53.397 52.037 -0.721 0.000 0.633 146 A CB -0.411 17.739 19.000 -1.417 0.000 0.819 146 A HN 0.362 nan 8.150 nan 0.000 0.448 147 K N -0.796 119.495 120.400 -0.182 0.000 2.063 147 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 147 K C 2.349 178.945 176.600 -0.007 0.000 1.048 147 K CA 1.614 57.881 56.287 -0.033 0.000 0.928 147 K CB -0.214 32.242 32.500 -0.073 0.000 0.713 147 K HN 0.435 nan 8.250 nan 0.000 0.442 148 R N 0.359 120.814 120.500 -0.074 0.000 2.081 148 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 148 R C 2.315 178.649 176.300 0.056 0.000 1.131 148 R CA 1.290 57.300 56.100 -0.151 0.000 0.960 148 R CB -0.393 29.629 30.300 -0.463 0.000 0.856 148 R HN 0.027 nan 8.270 nan 0.000 0.436 149 V N 1.166 121.193 119.914 0.188 0.000 2.427 149 V HA -0.197 3.923 4.120 -0.001 0.000 0.248 149 V C 2.201 178.465 176.094 0.283 0.000 1.051 149 V CA 1.549 64.006 62.300 0.263 0.000 1.048 149 V CB -0.317 31.792 31.823 0.476 0.000 0.666 149 V HN 0.262 nan 8.190 nan 0.000 0.456 150 I N -0.167 120.629 120.570 0.377 0.000 2.315 150 I HA -0.202 3.967 4.170 -0.001 0.000 0.248 150 I C 2.517 178.796 176.117 0.271 0.000 1.117 150 I CA 1.560 63.124 61.300 0.440 0.000 1.404 150 I CB -0.482 37.729 38.000 0.352 0.000 1.071 150 I HN 0.276 nan 8.210 nan 0.000 0.419 151 T N 0.056 114.698 114.554 0.147 0.000 2.788 151 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 151 T C 1.889 176.599 174.700 0.017 0.000 1.044 151 T CA 1.967 64.110 62.100 0.071 0.000 1.139 151 T CB -0.250 68.633 68.868 0.025 0.000 0.867 151 T HN 0.383 nan 8.240 nan 0.000 0.454 152 T N 1.340 115.886 114.554 -0.014 0.000 2.737 152 T HA 0.007 4.356 4.350 -0.001 0.000 0.265 152 T C 1.601 176.163 174.700 -0.231 0.000 1.038 152 T CA 1.029 63.023 62.100 -0.178 0.000 1.144 152 T CB -0.550 68.177 68.868 -0.236 0.000 0.866 152 T HN 0.382 nan 8.240 nan 0.000 0.434 153 F N 0.973 120.873 119.950 -0.085 0.000 2.171 153 F HA -0.014 4.512 4.527 -0.000 0.000 0.300 153 F C 2.819 178.501 175.800 -0.197 0.000 1.090 153 F CA 0.795 58.724 58.000 -0.118 0.000 1.293 153 F CB -0.067 38.972 39.000 0.064 0.000 1.013 153 F HN -0.042 nan 8.300 nan 0.000 0.486 154 R N -0.012 120.563 120.500 0.125 0.000 2.073 154 R HA -0.127 4.212 4.340 -0.001 0.000 0.229 154 R C 2.216 178.439 176.300 -0.127 0.000 1.120 154 R CA 1.912 58.055 56.100 0.072 0.000 0.967 154 R CB -0.344 30.032 30.300 0.127 0.000 0.862 154 R HN 0.348 nan 8.270 nan 0.000 0.436 155 T N -4.582 109.873 114.554 -0.166 0.000 3.040 155 T HA 0.168 4.518 4.350 -0.001 0.000 0.252 155 T C 1.301 175.817 174.700 -0.307 0.000 1.064 155 T CA 0.641 62.624 62.100 -0.195 0.000 1.110 155 T CB 0.675 69.476 68.868 -0.112 0.000 0.921 155 T HN 0.357 nan 8.240 nan 0.000 0.480 156 G N 1.666 110.226 108.800 -0.400 0.000 2.143 156 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.248 156 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.248 156 G C 0.247 174.916 174.900 -0.386 0.000 0.991 156 G CA 0.791 45.628 45.100 -0.438 0.000 0.689 156 G HN 1.258 nan 8.290 nan 0.000 0.522 157 T N -4.593 109.754 114.554 -0.345 0.000 2.888 157 T HA 0.592 4.941 4.350 -0.001 0.000 0.288 157 T C 0.417 174.907 174.700 -0.349 0.000 1.063 157 T CA -0.430 61.494 62.100 -0.294 0.000 1.010 157 T CB 1.392 70.194 68.868 -0.109 0.000 1.214 157 T HN 0.285 nan 8.240 nan 0.000 0.533 158 W N 0.245 121.547 121.300 0.005 0.000 3.330 158 W HA 0.238 4.898 4.660 -0.000 0.000 0.348 158 W C 1.065 177.649 176.519 0.107 0.000 1.205 158 W CA -0.544 56.839 57.345 0.064 0.000 1.841 158 W CB 0.133 29.608 29.460 0.024 0.000 1.084 158 W HN 0.732 nan 8.180 nan 0.000 0.665 159 D N 0.867 121.388 120.400 0.202 0.000 2.158 159 D HA -0.237 4.403 4.640 -0.001 0.000 0.197 159 D C 2.200 178.564 176.300 0.106 0.000 0.995 159 D CA 1.792 55.872 54.000 0.134 0.000 0.846 159 D CB -0.626 40.211 40.800 0.061 0.000 0.941 159 D HN 0.220 nan 8.370 nan 0.000 0.456 160 A N -0.323 122.546 122.820 0.082 0.000 2.125 160 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 160 A C 1.388 178.845 177.584 -0.211 0.000 1.156 160 A CA 0.941 52.922 52.037 -0.093 0.000 0.671 160 A CB -0.592 18.296 19.000 -0.187 0.000 0.794 160 A HN 0.309 nan 8.150 nan 0.000 0.459 161 Y N -1.117 119.255 120.300 0.121 0.000 2.444 161 Y HA 0.238 4.788 4.550 -0.001 0.000 0.249 161 Y C 1.011 176.951 175.900 0.067 0.000 1.134 161 Y CA -0.263 57.901 58.100 0.106 0.000 1.261 161 Y CB 0.481 39.039 38.460 0.164 0.000 1.143 161 Y HN -0.043 nan 8.280 nan 0.000 0.523 162 K N 1.726 122.235 120.400 0.183 0.000 2.326 162 K HA -0.002 4.317 4.320 -0.001 0.000 0.275 162 K C 0.080 176.717 176.600 0.060 0.000 1.018 162 K CA 0.290 56.643 56.287 0.111 0.000 0.962 162 K CB 0.111 32.671 32.500 0.100 0.000 0.953 162 K HN 0.430 nan 8.250 nan 0.000 0.475 163 N N 1.994 120.720 118.700 0.043 0.000 2.814 163 N HA -0.218 4.521 4.740 -0.001 0.000 0.247 163 N C -1.041 174.479 175.510 0.017 0.000 1.089 163 N CA 0.151 53.215 53.050 0.023 0.000 0.682 163 N CB -0.529 37.968 38.487 0.016 0.000 0.970 163 N HN 0.435 nan 8.380 nan 0.000 0.554 164 L N 0.000 121.239 121.223 0.027 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.853 54.840 0.021 0.000 0.813 164 L CB 0.000 42.081 42.059 0.037 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502