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 2wdj_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 0.000 176.213 176.300 -0.146 0.000 1.140 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.083 0.000 1.302 2 K N 1.625 121.853 120.400 -0.286 0.000 2.761 2 K HA 0.315 4.635 4.320 0.000 0.000 0.257 2 K C -1.282 174.709 176.600 -1.016 0.000 1.053 2 K CA -0.232 55.754 56.287 -0.501 0.000 1.035 2 K CB 1.736 33.995 32.500 -0.401 0.000 1.267 2 K HN 0.565 nan 8.250 nan 0.000 0.505 3 T N 3.441 117.655 114.554 -0.567 0.000 4.104 3 T HA 0.036 4.386 4.350 0.000 0.000 0.285 3 T C 0.504 175.026 174.700 -0.296 0.000 1.346 3 T CA -0.271 61.566 62.100 -0.437 0.000 1.158 3 T CB -0.553 68.208 68.868 -0.178 0.000 1.290 3 T HN 0.375 nan 8.240 nan 0.000 0.975 4 Y N 0.084 120.384 120.300 0.001 0.000 2.821 4 Y HA 0.071 4.621 4.550 0.000 0.000 0.300 4 Y C 1.329 177.233 175.900 0.006 0.000 1.162 4 Y CA -1.062 57.042 58.100 0.007 0.000 1.424 4 Y CB -1.927 36.541 38.460 0.014 0.000 0.972 4 Y HN 0.307 nan 8.280 nan 0.000 0.561 5 V N 4.729 124.744 119.914 0.169 0.000 2.752 5 V HA -0.025 4.096 4.120 0.000 0.000 0.306 5 V C -1.044 175.095 176.094 0.076 0.000 1.099 5 V CA -1.555 60.807 62.300 0.103 0.000 1.240 5 V CB 0.621 32.471 31.823 0.046 0.000 0.887 5 V HN 0.297 nan 8.190 nan 0.000 0.499 6 P HA 0.465 nan 4.420 nan 0.000 0.328 6 P C -1.339 175.985 177.300 0.040 0.000 1.305 6 P CA -0.615 62.518 63.100 0.055 0.000 0.745 6 P CB 1.030 32.766 31.700 0.060 0.000 1.462 7 K N -1.339 119.084 120.400 0.039 0.000 2.482 7 K HA 0.239 4.559 4.320 0.000 0.000 0.257 7 K C -0.409 176.214 176.600 0.038 0.000 0.969 7 K CA -0.777 55.529 56.287 0.033 0.000 0.842 7 K CB 1.486 34.002 32.500 0.028 0.000 1.359 7 K HN 0.283 nan 8.250 nan 0.000 0.441 8 Q N 1.706 121.528 119.800 0.037 0.000 3.186 8 Q HA -0.089 4.251 4.340 0.000 0.000 0.346 8 Q C 0.197 176.229 176.000 0.052 0.000 1.137 8 Q CA 0.072 55.902 55.803 0.046 0.000 1.199 8 Q CB -0.774 27.989 28.738 0.042 0.000 0.986 8 Q HN 0.240 nan 8.270 nan 0.000 0.426 9 V N 1.596 121.547 119.914 0.062 0.000 3.697 9 V HA 0.048 4.168 4.120 0.000 0.000 0.285 9 V C 0.402 176.542 176.094 0.077 0.000 1.041 9 V CA -0.151 62.189 62.300 0.067 0.000 1.045 9 V CB 0.954 32.824 31.823 0.077 0.000 1.227 9 V HN 0.606 nan 8.190 nan 0.000 0.448 10 E N 1.623 121.871 120.200 0.079 0.000 2.191 10 E HA 0.411 4.761 4.350 0.000 0.000 0.263 10 E C -2.566 174.100 176.600 0.110 0.000 0.881 10 E CA -2.485 53.965 56.400 0.083 0.000 0.757 10 E CB 1.166 30.902 29.700 0.060 0.000 1.147 10 E HN 0.481 nan 8.360 nan 0.000 0.414 11 P HA -0.070 nan 4.420 nan 0.000 0.253 11 P C -0.570 176.826 177.300 0.160 0.000 1.159 11 P CA 0.120 63.297 63.100 0.128 0.000 0.779 11 P CB 0.282 31.840 31.700 -0.236 0.000 0.745 12 R N 4.199 124.803 120.500 0.174 0.000 2.825 12 R HA 0.196 4.536 4.340 0.000 0.000 0.261 12 R C -0.209 176.209 176.300 0.197 0.000 1.341 12 R CA -0.516 55.694 56.100 0.183 0.000 1.353 12 R CB -0.422 29.964 30.300 0.145 0.000 1.191 12 R HN 0.331 nan 8.270 nan 0.000 0.590 13 W N 2.395 123.712 121.300 0.028 0.000 2.253 13 W HA 0.161 4.821 4.660 0.000 0.000 0.348 13 W C -0.016 176.522 176.519 0.032 0.000 1.267 13 W CA 0.248 57.612 57.345 0.031 0.000 1.298 13 W CB 0.353 29.780 29.460 -0.055 0.000 1.181 13 W HN 0.067 nan 8.180 nan 0.000 0.585 14 V N 3.948 124.011 119.914 0.248 0.000 2.971 14 V HA 0.395 4.515 4.120 0.000 0.000 0.309 14 V C -0.810 175.348 176.094 0.107 0.000 1.130 14 V CA -1.241 61.141 62.300 0.136 0.000 0.964 14 V CB 2.033 33.897 31.823 0.068 0.000 1.029 14 V HN 0.329 nan 8.190 nan 0.000 0.427 15 L N 4.534 125.790 121.223 0.055 0.000 2.330 15 L HA 0.801 5.141 4.340 0.000 0.000 0.271 15 L C -0.805 176.076 176.870 0.017 0.000 1.013 15 L CA -0.633 54.212 54.840 0.008 0.000 0.816 15 L CB 1.642 43.680 42.059 -0.035 0.000 1.287 15 L HN 0.833 nan 8.230 nan 0.000 0.435 16 I N 2.277 122.857 120.570 0.016 0.000 2.739 16 I HA 0.251 4.421 4.170 0.000 0.000 0.288 16 I C -2.161 173.972 176.117 0.027 0.000 1.582 16 I CA -0.136 61.175 61.300 0.018 0.000 1.035 16 I CB 2.078 40.084 38.000 0.010 0.000 1.432 16 I HN 0.649 nan 8.210 nan 0.000 0.444 17 D N 5.881 126.296 120.400 0.025 0.000 2.823 17 D HA 0.400 5.040 4.640 0.000 0.000 0.255 17 D C -0.236 176.079 176.300 0.024 0.000 1.257 17 D CA 0.067 54.086 54.000 0.031 0.000 0.803 17 D CB 1.372 42.195 40.800 0.038 0.000 1.384 17 D HN 0.620 nan 8.370 nan 0.000 0.541 18 A N 2.515 125.347 122.820 0.020 0.000 2.810 18 A HA 0.154 4.474 4.320 0.000 0.000 0.247 18 A C 1.609 179.205 177.584 0.020 0.000 1.576 18 A CA 0.176 52.223 52.037 0.016 0.000 1.294 18 A CB -0.694 18.312 19.000 0.011 0.000 0.976 18 A HN 0.590 nan 8.150 nan 0.000 0.631 19 E N -0.419 119.796 120.200 0.024 0.000 2.208 19 E HA -0.211 4.139 4.350 0.000 0.000 0.202 19 E C 1.259 177.872 176.600 0.022 0.000 1.014 19 E CA 1.565 57.981 56.400 0.026 0.000 0.819 19 E CB -0.341 29.375 29.700 0.027 0.000 0.735 19 E HN 0.426 nan 8.360 nan 0.000 0.469 20 G N 0.617 109.428 108.800 0.018 0.000 3.371 20 G HA2 0.046 4.006 3.960 0.000 0.000 0.248 20 G HA3 0.046 4.006 3.960 0.000 0.000 0.248 20 G C -0.111 174.798 174.900 0.015 0.000 1.161 20 G CA -0.520 44.589 45.100 0.016 0.000 0.796 20 G HN 0.098 nan 8.290 nan 0.000 0.539 21 K N 0.566 120.975 120.400 0.016 0.000 2.208 21 K HA 0.463 4.783 4.320 0.000 0.000 0.247 21 K C -0.052 176.559 176.600 0.018 0.000 0.953 21 K CA -0.553 55.743 56.287 0.014 0.000 0.837 21 K CB 1.208 33.715 32.500 0.012 0.000 1.131 21 K HN 0.036 nan 8.250 nan 0.000 0.431 22 T N 3.306 117.870 114.554 0.016 0.000 2.932 22 T HA 0.104 4.454 4.350 0.000 0.000 0.312 22 T C 0.445 175.159 174.700 0.023 0.000 1.071 22 T CA -0.459 61.653 62.100 0.021 0.000 1.128 22 T CB 0.080 68.958 68.868 0.017 0.000 0.984 22 T HN 0.501 nan 8.240 nan 0.000 0.549 23 L N -0.154 121.089 121.223 0.033 0.000 2.399 23 L HA 0.734 5.074 4.340 0.000 0.000 0.265 23 L C 1.259 178.150 176.870 0.035 0.000 1.089 23 L CA -0.366 54.498 54.840 0.039 0.000 0.802 23 L CB 0.234 42.329 42.059 0.060 0.000 1.180 23 L HN 0.802 nan 8.230 nan 0.000 0.454 24 G N 1.022 109.842 108.800 0.033 0.000 3.444 24 G HA2 -0.310 3.650 3.960 0.000 0.000 0.222 24 G HA3 -0.310 3.650 3.960 0.000 0.000 0.222 24 G C 1.317 176.223 174.900 0.010 0.000 1.358 24 G CA 0.417 45.532 45.100 0.025 0.000 0.880 24 G HN 0.680 nan 8.290 nan 0.000 0.555 25 R N 0.404 120.910 120.500 0.010 0.000 2.189 25 R HA 0.145 4.485 4.340 0.000 0.000 0.223 25 R C 2.522 178.821 176.300 -0.002 0.000 1.092 25 R CA 1.768 57.869 56.100 0.003 0.000 0.989 25 R CB -0.327 29.977 30.300 0.005 0.000 0.876 25 R HN 0.620 nan 8.270 nan 0.000 0.457 26 L N -0.781 120.444 121.223 0.003 0.000 2.379 26 L HA 0.259 4.599 4.340 0.000 0.000 0.190 26 L C 2.057 178.920 176.870 -0.011 0.000 1.111 26 L CA 1.499 56.337 54.840 -0.003 0.000 0.820 26 L CB -0.766 41.296 42.059 0.005 0.000 1.046 26 L HN -0.031 nan 8.230 nan 0.000 0.485 27 A N -1.003 121.817 122.820 -0.000 0.000 2.084 27 A HA -0.262 4.058 4.320 0.000 0.000 0.221 27 A C 2.332 179.906 177.584 -0.016 0.000 1.161 27 A CA 2.157 54.192 52.037 -0.004 0.000 0.653 27 A CB -1.481 17.533 19.000 0.022 0.000 0.802 27 A HN 0.610 nan 8.150 nan 0.000 0.457 28 T N -1.057 113.487 114.554 -0.016 0.000 2.803 28 T HA -0.149 4.201 4.350 0.000 0.000 0.269 28 T C 1.782 176.452 174.700 -0.050 0.000 1.052 28 T CA 2.078 64.162 62.100 -0.026 0.000 1.136 28 T CB -0.227 68.628 68.868 -0.022 0.000 0.864 28 T HN 0.688 nan 8.240 nan 0.000 0.467 29 K N -0.104 120.262 120.400 -0.057 0.000 2.276 29 K HA 0.332 4.652 4.320 0.000 0.000 0.198 29 K C 2.111 178.646 176.600 -0.108 0.000 1.052 29 K CA 0.387 56.623 56.287 -0.087 0.000 0.984 29 K CB 0.102 32.558 32.500 -0.074 0.000 0.836 29 K HN 0.318 nan 8.250 nan 0.000 0.490 30 I N 1.673 122.195 120.570 -0.081 0.000 2.657 30 I HA -0.253 3.917 4.170 0.000 0.000 0.261 30 I C 2.303 178.356 176.117 -0.107 0.000 1.212 30 I CA 0.863 62.108 61.300 -0.091 0.000 1.453 30 I CB -0.438 37.525 38.000 -0.063 0.000 1.092 30 I HN 0.153 nan 8.210 nan 0.000 0.452 31 A N 0.911 123.678 122.820 -0.088 0.000 1.850 31 A HA -0.097 4.223 4.320 0.000 0.000 0.212 31 A C 2.391 179.903 177.584 -0.119 0.000 1.208 31 A CA 1.723 53.713 52.037 -0.078 0.000 0.609 31 A CB -1.009 17.965 19.000 -0.044 0.000 0.860 31 A HN 0.298 nan 8.150 nan 0.000 0.448 32 T N 0.803 115.272 114.554 -0.141 0.000 2.653 32 T HA -0.193 4.157 4.350 0.000 0.000 0.268 32 T C 1.744 176.273 174.700 -0.286 0.000 1.035 32 T CA 1.876 63.857 62.100 -0.198 0.000 1.154 32 T CB -0.437 68.317 68.868 -0.190 0.000 0.862 32 T HN 0.187 nan 8.240 nan 0.000 0.441 33 L N 0.111 121.131 121.223 -0.339 0.000 2.141 33 L HA 0.035 4.375 4.340 0.000 0.000 0.209 33 L C 2.245 178.948 176.870 -0.278 0.000 1.094 33 L CA 0.876 55.422 54.840 -0.489 0.000 0.763 33 L CB -0.753 41.075 42.059 -0.384 0.000 0.908 33 L HN 0.168 nan 8.230 nan 0.000 0.437 34 L N -0.761 120.340 121.223 -0.203 0.000 2.042 34 L HA -0.127 4.213 4.340 0.000 0.000 0.210 34 L C 1.764 178.559 176.870 -0.125 0.000 1.076 34 L CA 1.445 56.180 54.840 -0.175 0.000 0.749 34 L CB -0.427 41.539 42.059 -0.156 0.000 0.893 34 L HN 0.199 nan 8.230 nan 0.000 0.432 35 R N -1.721 118.725 120.500 -0.089 0.000 2.519 35 R HA 0.444 4.784 4.340 0.000 0.000 0.244 35 R C 0.566 176.881 176.300 0.026 0.000 1.241 35 R CA 0.107 56.213 56.100 0.011 0.000 1.120 35 R CB -0.362 29.942 30.300 0.008 0.000 1.333 35 R HN 0.161 nan 8.270 nan 0.000 0.587 36 G N 0.574 109.474 108.800 0.167 0.000 4.178 36 G HA2 0.064 4.024 3.960 0.000 0.000 0.287 36 G HA3 0.064 4.024 3.960 0.000 0.000 0.287 36 G C 0.429 175.231 174.900 -0.164 0.000 1.293 36 G CA -0.240 44.974 45.100 0.190 0.000 1.393 36 G HN 0.297 nan 8.290 nan 0.000 0.623 37 K N 0.630 120.815 120.400 -0.358 0.000 2.361 37 K HA 0.020 4.340 4.320 0.000 0.000 0.196 37 K C 2.076 178.527 176.600 -0.247 0.000 1.039 37 K CA 0.685 56.585 56.287 -0.645 0.000 1.001 37 K CB 0.131 32.289 32.500 -0.569 0.000 0.795 37 K HN 0.553 nan 8.250 nan 0.000 0.495 38 H N -1.262 117.658 119.070 -0.250 0.000 2.553 38 H HA 0.171 4.727 4.556 0.000 0.000 0.276 38 H C -0.227 175.039 175.328 -0.103 0.000 0.979 38 H CA -0.110 55.843 56.048 -0.158 0.000 1.268 38 H CB -0.401 29.296 29.762 -0.108 0.000 1.450 38 H HN -0.081 nan 8.280 nan 0.000 0.527 39 R N 2.854 123.124 120.500 -0.383 0.000 2.297 39 R HA 0.316 4.656 4.340 0.000 0.000 0.308 39 R C -2.069 174.177 176.300 -0.090 0.000 1.029 39 R CA -1.787 54.131 56.100 -0.303 0.000 0.929 39 R CB 0.109 30.198 30.300 -0.352 0.000 1.046 39 R HN -0.044 nan 8.270 nan 0.000 0.461 40 P HA -0.144 nan 4.420 nan 0.000 0.247 40 P C -0.697 176.636 177.300 0.056 0.000 1.215 40 P CA 0.727 63.828 63.100 0.003 0.000 0.752 40 P CB 0.235 31.927 31.700 -0.014 0.000 0.927 41 D N -1.452 118.999 120.400 0.086 0.000 2.240 41 D HA -0.063 4.577 4.640 0.000 0.000 0.206 41 D C 0.714 177.133 176.300 0.199 0.000 0.963 41 D CA 0.011 54.080 54.000 0.115 0.000 0.863 41 D CB -0.706 40.154 40.800 0.100 0.000 0.973 41 D HN 0.269 nan 8.370 nan 0.000 0.501 42 W N 2.196 123.485 121.300 -0.019 0.000 3.510 42 W HA -0.259 4.401 4.660 0.000 0.000 0.403 42 W C -0.827 175.686 176.519 -0.009 0.000 0.871 42 W CA 0.355 57.691 57.345 -0.014 0.000 0.544 42 W CB -0.256 29.187 29.460 -0.028 0.000 2.775 42 W HN -0.111 nan 8.180 nan 0.000 0.571 43 T N 7.117 121.589 114.554 -0.136 0.000 3.331 43 T HA 0.110 4.461 4.350 0.000 0.000 0.381 43 T C -1.049 173.301 174.700 -0.583 0.000 1.656 43 T CA -0.851 61.068 62.100 -0.302 0.000 1.453 43 T CB 0.771 69.582 68.868 -0.095 0.000 1.066 43 T HN 0.268 nan 8.240 nan 0.000 0.655 44 P HA -0.124 nan 4.420 nan 0.000 0.245 44 P C 0.317 177.325 177.300 -0.485 0.000 1.203 44 P CA 1.022 63.402 63.100 -1.199 0.000 0.754 44 P CB -0.295 30.692 31.700 -1.188 0.000 0.896 45 N N -2.501 116.003 118.700 -0.327 0.000 2.305 45 N HA 0.118 4.858 4.740 0.000 0.000 0.248 45 N C 0.459 175.905 175.510 -0.108 0.000 1.290 45 N CA -0.499 52.448 53.050 -0.172 0.000 0.873 45 N CB 0.442 38.846 38.487 -0.140 0.000 1.261 45 N HN -0.087 nan 8.380 nan 0.000 0.504 46 V N -0.943 118.910 119.914 -0.101 0.000 3.294 46 V HA 0.626 4.746 4.120 0.000 0.000 0.255 46 V C -0.058 176.030 176.094 -0.011 0.000 1.528 46 V CA 0.614 62.888 62.300 -0.042 0.000 1.086 46 V CB 0.154 31.960 31.823 -0.028 0.000 0.906 46 V HN 0.490 nan 8.190 nan 0.000 0.433 47 A N 1.507 124.331 122.820 0.007 0.000 3.040 47 A HA -0.100 4.220 4.320 0.000 0.000 0.279 47 A C -0.094 177.521 177.584 0.050 0.000 1.380 47 A CA 0.857 52.913 52.037 0.033 0.000 0.734 47 A CB -2.343 16.648 19.000 -0.014 0.000 1.061 47 A HN 1.304 nan 8.150 nan 0.000 0.446 48 M N -0.411 119.253 119.600 0.106 0.000 3.028 48 M HA 0.639 5.119 4.480 0.000 0.000 0.296 48 M C 0.458 176.842 176.300 0.141 0.000 1.314 48 M CA -0.450 54.920 55.300 0.117 0.000 1.383 48 M CB 0.110 32.781 32.600 0.119 0.000 1.128 48 M HN 1.282 nan 8.290 nan 0.000 0.544 49 G N -0.426 108.425 108.800 0.085 0.000 2.658 49 G HA2 0.630 4.590 3.960 0.000 0.000 0.292 49 G HA3 0.630 4.590 3.960 0.000 0.000 0.292 49 G C -1.468 173.452 174.900 0.033 0.000 1.320 49 G CA -0.843 44.302 45.100 0.074 0.000 0.933 49 G HN 0.417 nan 8.290 nan 0.000 0.476 50 D N 0.229 120.657 120.400 0.047 0.000 2.390 50 D HA 0.168 4.808 4.640 0.000 0.000 0.249 50 D C -0.395 175.834 176.300 -0.118 0.000 1.144 50 D CA 0.397 54.417 54.000 0.034 0.000 0.880 50 D CB 1.063 41.892 40.800 0.049 0.000 1.182 50 D HN 0.012 nan 8.370 nan 0.000 0.451 51 F N 1.643 121.307 119.950 -0.476 0.000 2.468 51 F HA 0.067 4.594 4.527 0.000 0.000 0.356 51 F C 0.646 176.123 175.800 -0.538 0.000 1.167 51 F CA -0.357 57.185 58.000 -0.764 0.000 1.135 51 F CB 0.266 38.200 39.000 -1.777 0.000 1.197 51 F HN -0.049 nan 8.300 nan 0.000 0.569 52 V N 5.320 125.106 119.914 -0.214 0.000 2.432 52 V HA 0.289 4.409 4.120 0.000 0.000 0.275 52 V C -0.130 175.950 176.094 -0.024 0.000 1.043 52 V CA -0.620 61.622 62.300 -0.097 0.000 0.925 52 V CB 1.493 33.248 31.823 -0.112 0.000 0.985 52 V HN 0.344 nan 8.190 nan 0.000 0.466 53 V N 6.508 126.478 119.914 0.092 0.000 2.313 53 V HA 0.359 4.480 4.120 0.000 0.000 0.278 53 V C -0.048 176.133 176.094 0.145 0.000 1.017 53 V CA -0.548 61.880 62.300 0.213 0.000 0.823 53 V CB 1.558 33.612 31.823 0.385 0.000 1.010 53 V HN 0.582 nan 8.190 nan 0.000 0.443 54 V N 5.811 125.801 119.914 0.128 0.000 2.481 54 V HA 0.492 4.612 4.120 0.000 0.000 0.286 54 V C 0.156 176.360 176.094 0.183 0.000 1.042 54 V CA -0.292 62.068 62.300 0.100 0.000 0.928 54 V CB 1.906 33.757 31.823 0.046 0.000 0.986 54 V HN 0.579 nan 8.190 nan 0.000 0.462 55 V N 4.602 124.600 119.914 0.140 0.000 3.103 55 V HA 0.497 4.617 4.120 0.000 0.000 0.318 55 V C 0.564 176.727 176.094 0.116 0.000 1.114 55 V CA -0.710 61.689 62.300 0.165 0.000 1.020 55 V CB 1.721 33.612 31.823 0.114 0.000 1.085 55 V HN 1.112 nan 8.190 nan 0.000 0.446 56 N N 1.651 120.419 118.700 0.115 0.000 2.629 56 N HA -0.199 4.541 4.740 0.000 0.000 0.278 56 N C 0.428 175.981 175.510 0.071 0.000 1.102 56 N CA 0.303 53.401 53.050 0.080 0.000 0.759 56 N CB -0.198 38.323 38.487 0.057 0.000 0.911 56 N HN 0.956 nan 8.380 nan 0.000 0.553 57 A N 2.936 125.804 122.820 0.080 0.000 3.155 57 A HA 0.041 4.361 4.320 0.000 0.000 0.161 57 A C 0.881 178.492 177.584 0.045 0.000 1.282 57 A CA 1.151 53.224 52.037 0.060 0.000 1.112 57 A CB -0.372 18.663 19.000 0.057 0.000 1.427 57 A HN 0.899 nan 8.150 nan 0.000 0.696 58 D N -2.013 118.410 120.400 0.038 0.000 3.801 58 D HA -0.352 4.288 4.640 0.000 0.000 0.257 58 D C 0.221 176.537 176.300 0.027 0.000 2.102 58 D CA 1.552 55.569 54.000 0.028 0.000 1.019 58 D CB -0.503 40.309 40.800 0.022 0.000 0.901 58 D HN 0.737 nan 8.370 nan 0.000 1.042 59 K N -1.932 118.480 120.400 0.021 0.000 4.104 59 K HA -0.268 4.052 4.320 0.000 0.000 0.367 59 K C 0.860 177.473 176.600 0.021 0.000 0.615 59 K CA 1.694 57.992 56.287 0.019 0.000 1.598 59 K CB -2.409 30.104 32.500 0.021 0.000 1.261 59 K HN 0.732 nan 8.250 nan 0.000 0.503 60 I N 3.692 124.278 120.570 0.025 0.000 3.310 60 I HA -0.240 3.930 4.170 0.000 0.000 0.345 60 I C 1.110 177.243 176.117 0.026 0.000 1.215 60 I CA 0.548 61.865 61.300 0.028 0.000 1.472 60 I CB -0.070 37.951 38.000 0.035 0.000 1.305 60 I HN 0.053 nan 8.210 nan 0.000 0.500 61 R N 5.090 125.604 120.500 0.023 0.000 2.679 61 R HA 0.539 4.879 4.340 0.000 0.000 0.269 61 R C -0.416 175.900 176.300 0.027 0.000 1.076 61 R CA -0.636 55.477 56.100 0.022 0.000 1.160 61 R CB 0.988 31.299 30.300 0.018 0.000 1.054 61 R HN 0.500 nan 8.270 nan 0.000 0.507 62 V N 2.027 121.957 119.914 0.026 0.000 2.653 62 V HA 0.168 4.288 4.120 0.000 0.000 0.298 62 V C -0.156 175.952 176.094 0.024 0.000 1.097 62 V CA -0.403 61.915 62.300 0.030 0.000 0.908 62 V CB 2.043 33.891 31.823 0.041 0.000 1.024 62 V HN 0.936 nan 8.190 nan 0.000 0.435 63 T N 4.127 118.693 114.554 0.020 0.000 2.625 63 T HA 0.406 4.756 4.350 0.000 0.000 0.357 63 T C 1.335 176.044 174.700 0.015 0.000 1.053 63 T CA 0.420 62.529 62.100 0.015 0.000 1.037 63 T CB -0.045 68.830 68.868 0.012 0.000 1.123 63 T HN 1.844 nan 8.240 nan 0.000 0.520 64 G N 0.611 109.418 108.800 0.012 0.000 2.596 64 G HA2 -0.354 3.606 3.960 0.000 0.000 0.421 64 G HA3 -0.354 3.606 3.960 0.000 0.000 0.421 64 G C 0.451 175.358 174.900 0.013 0.000 1.364 64 G CA 1.066 46.173 45.100 0.011 0.000 0.954 64 G HN 0.665 nan 8.290 nan 0.000 0.524 65 K N 0.668 121.075 120.400 0.013 0.000 2.520 65 K HA 0.261 4.581 4.320 0.000 0.000 0.205 65 K C 1.742 178.355 176.600 0.021 0.000 1.035 65 K CA 0.171 56.467 56.287 0.015 0.000 1.188 65 K CB 0.283 32.791 32.500 0.012 0.000 0.894 65 K HN 0.438 nan 8.250 nan 0.000 0.497 66 K N 0.389 120.804 120.400 0.025 0.000 2.642 66 K HA -0.099 4.221 4.320 0.000 0.000 0.194 66 K C -0.495 176.135 176.600 0.051 0.000 1.039 66 K CA 0.636 56.945 56.287 0.037 0.000 0.947 66 K CB -0.294 32.230 32.500 0.040 0.000 0.784 66 K HN 0.046 nan 8.250 nan 0.000 0.491 67 L N 0.383 121.629 121.223 0.038 0.000 2.333 67 L HA 0.199 4.540 4.340 0.000 0.000 0.280 67 L C 0.672 177.561 176.870 0.032 0.000 1.004 67 L CA -0.113 54.749 54.840 0.037 0.000 0.820 67 L CB 1.634 43.707 42.059 0.024 0.000 1.247 67 L HN -0.019 nan 8.230 nan 0.000 0.416 68 E N 0.809 121.032 120.200 0.038 0.000 4.046 68 E HA -0.272 4.078 4.350 0.000 0.000 0.164 68 E C 0.944 177.565 176.600 0.036 0.000 1.057 68 E CA 1.732 58.151 56.400 0.032 0.000 2.636 68 E CB -0.603 29.110 29.700 0.021 0.000 1.615 68 E HN 0.837 nan 8.360 nan 0.000 0.566 69 Q N 1.187 121.005 119.800 0.030 0.000 2.491 69 Q HA -0.006 4.334 4.340 0.000 0.000 0.214 69 Q C 0.500 176.516 176.000 0.027 0.000 0.970 69 Q CA 0.773 56.590 55.803 0.024 0.000 0.960 69 Q CB 0.004 28.752 28.738 0.016 0.000 0.996 69 Q HN -0.005 nan 8.270 nan 0.000 0.524 70 K N 1.185 121.616 120.400 0.052 0.000 2.376 70 K HA 0.442 4.762 4.320 0.000 0.000 0.257 70 K C -1.437 175.231 176.600 0.114 0.000 0.939 70 K CA -0.265 56.061 56.287 0.065 0.000 0.809 70 K CB 0.893 33.462 32.500 0.115 0.000 1.121 70 K HN -0.078 nan 8.250 nan 0.000 0.425 71 I N 4.571 125.168 120.570 0.045 0.000 2.533 71 I HA 0.340 4.510 4.170 0.000 0.000 0.290 71 I C -0.964 175.140 176.117 -0.022 0.000 1.056 71 I CA -1.211 60.148 61.300 0.098 0.000 1.057 71 I CB 1.435 39.465 38.000 0.049 0.000 1.240 71 I HN 0.514 nan 8.210 nan 0.000 0.423 72 Y N 2.983 123.243 120.300 -0.068 0.000 2.310 72 Y HA 0.504 5.054 4.550 0.000 0.000 0.326 72 Y C 0.492 176.354 175.900 -0.063 0.000 1.151 72 Y CA -0.635 57.397 58.100 -0.114 0.000 1.195 72 Y CB 1.742 40.102 38.460 -0.166 0.000 1.210 72 Y HN 0.376 nan 8.280 nan 0.000 0.483 73 T N 4.824 119.389 114.554 0.018 0.000 2.841 73 T HA 0.561 4.911 4.350 0.000 0.000 0.285 73 T C -0.462 174.281 174.700 0.072 0.000 0.991 73 T CA -0.911 61.215 62.100 0.042 0.000 0.966 73 T CB 0.813 69.688 68.868 0.011 0.000 0.962 73 T HN 0.437 nan 8.240 nan 0.000 0.438 74 R N 1.771 122.327 120.500 0.093 0.000 2.750 74 R HA 0.495 4.835 4.340 0.000 0.000 0.281 74 R C -1.713 174.672 176.300 0.142 0.000 0.972 74 R CA -0.964 55.200 56.100 0.106 0.000 0.912 74 R CB 2.281 32.626 30.300 0.076 0.000 1.187 74 R HN 0.665 nan 8.270 nan 0.000 0.464 75 Y N 2.064 122.384 120.300 0.032 0.000 2.363 75 Y HA 0.229 4.779 4.550 0.000 0.000 0.325 75 Y C -0.397 175.537 175.900 0.056 0.000 0.984 75 Y CA -0.662 57.461 58.100 0.038 0.000 1.248 75 Y CB 1.065 39.544 38.460 0.031 0.000 1.116 75 Y HN 0.698 nan 8.280 nan 0.000 0.470 76 S N 2.329 117.753 115.700 -0.459 0.000 2.584 76 S HA 0.219 4.689 4.470 0.000 0.000 0.270 76 S C 1.433 175.659 174.600 -0.623 0.000 1.346 76 S CA -0.158 57.834 58.200 -0.346 0.000 1.018 76 S CB 1.254 64.328 63.200 -0.210 0.000 0.899 76 S HN 1.081 nan 8.310 nan 0.000 0.542 77 G N -0.035 108.675 108.800 -0.150 0.000 2.527 77 G HA2 0.001 3.961 3.960 0.000 0.000 0.219 77 G HA3 0.001 3.961 3.960 0.000 0.000 0.219 77 G C 0.084 174.891 174.900 -0.155 0.000 1.117 77 G CA 0.496 45.514 45.100 -0.137 0.000 0.759 77 G HN 0.649 nan 8.290 nan 0.000 0.556 78 Y N 0.589 120.726 120.300 -0.271 0.000 2.240 78 Y HA 0.396 4.946 4.550 0.000 0.000 0.341 78 Y C -1.857 174.009 175.900 -0.058 0.000 1.326 78 Y CA -2.668 55.356 58.100 -0.126 0.000 1.569 78 Y CB -0.215 38.182 38.460 -0.106 0.000 1.426 78 Y HN -0.140 nan 8.280 nan 0.000 0.587 79 P HA 0.230 nan 4.420 nan 0.000 0.282 79 P C 0.402 177.777 177.300 0.126 0.000 1.262 79 P CA 0.670 63.851 63.100 0.135 0.000 0.773 79 P CB 0.846 32.601 31.700 0.092 0.000 0.879 80 G N 2.971 111.856 108.800 0.142 0.000 2.196 80 G HA2 -0.267 3.693 3.960 0.000 0.000 0.268 80 G HA3 -0.267 3.693 3.960 0.000 0.000 0.268 80 G C 0.934 175.896 174.900 0.103 0.000 0.975 80 G CA 0.129 45.296 45.100 0.111 0.000 0.648 80 G HN 0.828 nan 8.290 nan 0.000 0.538 81 G N -0.240 108.617 108.800 0.095 0.000 3.266 81 G HA2 0.385 4.345 3.960 0.000 0.000 0.238 81 G HA3 0.385 4.345 3.960 0.000 0.000 0.238 81 G C 0.299 175.222 174.900 0.038 0.000 1.076 81 G CA 0.372 45.469 45.100 -0.005 0.000 1.804 81 G HN 0.998 nan 8.290 nan 0.000 0.600 82 L N 0.606 121.915 121.223 0.143 0.000 2.314 82 L HA 0.426 4.766 4.340 0.000 0.000 0.275 82 L C -0.026 176.901 176.870 0.095 0.000 1.068 82 L CA -0.980 53.970 54.840 0.183 0.000 0.894 82 L CB 0.547 42.718 42.059 0.186 0.000 1.275 82 L HN -0.172 nan 8.230 nan 0.000 0.432 83 K N 4.518 124.961 120.400 0.071 0.000 2.379 83 K HA 0.252 4.572 4.320 0.000 0.000 0.284 83 K C -0.511 176.125 176.600 0.060 0.000 1.044 83 K CA -0.033 56.284 56.287 0.049 0.000 0.974 83 K CB 0.787 33.306 32.500 0.032 0.000 0.962 83 K HN 0.567 nan 8.250 nan 0.000 0.474 84 K N 3.300 123.731 120.400 0.052 0.000 2.259 84 K HA 0.568 4.888 4.320 0.000 0.000 0.252 84 K C -0.276 176.360 176.600 0.059 0.000 0.936 84 K CA -0.671 55.650 56.287 0.057 0.000 0.810 84 K CB 1.588 34.115 32.500 0.046 0.000 1.143 84 K HN 0.419 nan 8.250 nan 0.000 0.427 85 I N 3.944 124.565 120.570 0.085 0.000 2.586 85 I HA 0.246 4.416 4.170 0.000 0.000 0.288 85 I C -2.522 173.664 176.117 0.115 0.000 1.147 85 I CA -2.155 59.191 61.300 0.077 0.000 1.047 85 I CB 2.797 40.831 38.000 0.056 0.000 1.244 85 I HN 0.385 nan 8.210 nan 0.000 0.429 86 P HA 0.196 nan 4.420 nan 0.000 0.282 86 P C 0.928 178.248 177.300 0.034 0.000 1.249 86 P CA -0.446 62.704 63.100 0.083 0.000 0.806 86 P CB 2.016 33.743 31.700 0.047 0.000 0.984 87 L N 1.987 123.254 121.223 0.074 0.000 1.997 87 L HA -0.318 4.022 4.340 0.000 0.000 0.227 87 L C 2.399 179.231 176.870 -0.063 0.000 1.087 87 L CA 2.192 57.021 54.840 -0.018 0.000 0.797 87 L CB -0.638 41.464 42.059 0.071 0.000 0.902 87 L HN 0.506 nan 8.230 nan 0.000 0.441 88 E N -0.400 119.789 120.200 -0.018 0.000 2.110 88 E HA -0.337 4.013 4.350 0.000 0.000 0.225 88 E C 2.008 178.585 176.600 -0.039 0.000 1.063 88 E CA 1.887 58.274 56.400 -0.021 0.000 0.906 88 E CB -0.386 29.310 29.700 -0.007 0.000 0.795 88 E HN 0.421 nan 8.360 nan 0.000 0.479 89 K N 0.182 120.561 120.400 -0.035 0.000 2.107 89 K HA -0.200 4.120 4.320 0.000 0.000 0.211 89 K C 2.131 178.698 176.600 -0.055 0.000 1.049 89 K CA 1.333 57.598 56.287 -0.037 0.000 0.927 89 K CB -0.408 32.079 32.500 -0.022 0.000 0.714 89 K HN 0.267 nan 8.250 nan 0.000 0.452 90 M N 0.553 120.093 119.600 -0.100 0.000 2.126 90 M HA -0.182 4.298 4.480 0.000 0.000 0.259 90 M C 2.490 178.751 176.300 -0.066 0.000 1.073 90 M CA 1.567 56.793 55.300 -0.123 0.000 1.103 90 M CB -1.004 31.407 32.600 -0.316 0.000 1.284 90 M HN 0.077 nan 8.290 nan 0.000 0.420 91 L N 0.029 121.210 121.223 -0.071 0.000 1.976 91 L HA -0.287 4.053 4.340 0.000 0.000 0.223 91 L C 2.760 179.608 176.870 -0.037 0.000 1.081 91 L CA 1.815 56.633 54.840 -0.037 0.000 0.784 91 L CB -1.407 40.635 42.059 -0.028 0.000 0.896 91 L HN 0.388 nan 8.230 nan 0.000 0.438 92 A N -1.513 121.281 122.820 -0.043 0.000 1.909 92 A HA -0.264 4.056 4.320 0.000 0.000 0.221 92 A C 1.645 179.180 177.584 -0.083 0.000 1.223 92 A CA 2.584 54.591 52.037 -0.050 0.000 0.658 92 A CB -0.822 18.152 19.000 -0.044 0.000 0.831 92 A HN 0.441 nan 8.150 nan 0.000 0.462 93 T N -1.502 112.987 114.554 -0.108 0.000 2.864 93 T HA 0.503 4.853 4.350 0.000 0.000 0.299 93 T C -0.829 173.740 174.700 -0.219 0.000 1.011 93 T CA -0.279 61.673 62.100 -0.247 0.000 0.975 93 T CB -0.170 68.542 68.868 -0.260 0.000 0.962 93 T HN 0.521 nan 8.240 nan 0.000 0.448 94 H N 3.536 122.598 119.070 -0.013 0.000 3.096 94 H HA -0.078 4.478 4.556 0.000 0.000 0.350 94 H C -2.405 172.911 175.328 -0.020 0.000 1.321 94 H CA 0.599 56.641 56.048 -0.010 0.000 1.241 94 H CB -1.244 28.513 29.762 -0.008 0.000 1.516 94 H HN 0.565 nan 8.280 nan 0.000 0.452 95 P HA -0.143 nan 4.420 nan 0.000 0.222 95 P C 1.521 178.845 177.300 0.041 0.000 1.153 95 P CA 1.436 64.554 63.100 0.029 0.000 0.798 95 P CB 0.331 32.040 31.700 0.016 0.000 0.796 96 E N 1.549 121.781 120.200 0.054 0.000 2.209 96 E HA -0.198 4.152 4.350 0.000 0.000 0.196 96 E C 1.882 178.509 176.600 0.045 0.000 0.993 96 E CA 0.962 57.384 56.400 0.037 0.000 0.819 96 E CB -0.934 28.773 29.700 0.011 0.000 0.745 96 E HN 0.289 nan 8.360 nan 0.000 0.477 97 R N 0.761 121.301 120.500 0.068 0.000 2.081 97 R HA -0.052 4.288 4.340 0.000 0.000 0.235 97 R C 2.689 179.090 176.300 0.169 0.000 1.131 97 R CA 1.469 57.635 56.100 0.111 0.000 0.960 97 R CB -0.652 29.725 30.300 0.129 0.000 0.856 97 R HN 0.055 nan 8.270 nan 0.000 0.436 98 V N 1.760 121.726 119.914 0.087 0.000 2.363 98 V HA -0.290 3.830 4.120 0.000 0.000 0.254 98 V C 2.250 178.454 176.094 0.182 0.000 1.074 98 V CA 1.717 64.079 62.300 0.103 0.000 1.069 98 V CB -0.599 31.237 31.823 0.022 0.000 0.659 98 V HN 0.365 nan 8.190 nan 0.000 0.455 99 L N -0.214 121.083 121.223 0.124 0.000 2.102 99 L HA -0.024 4.316 4.340 0.000 0.000 0.202 99 L C 2.548 179.490 176.870 0.121 0.000 1.076 99 L CA 1.715 56.617 54.840 0.103 0.000 0.761 99 L CB -0.660 41.431 42.059 0.053 0.000 0.921 99 L HN 0.392 nan 8.230 nan 0.000 0.444 100 E N -0.773 119.493 120.200 0.110 0.000 2.130 100 E HA -0.281 4.069 4.350 0.000 0.000 0.196 100 E C 1.968 178.704 176.600 0.226 0.000 0.998 100 E CA 1.265 57.755 56.400 0.150 0.000 0.806 100 E CB -0.102 29.685 29.700 0.145 0.000 0.738 100 E HN 0.513 nan 8.360 nan 0.000 0.459 101 H N -0.791 118.399 119.070 0.200 0.000 2.491 101 H HA 0.057 4.613 4.556 0.000 0.000 0.290 101 H C 1.834 177.245 175.328 0.139 0.000 1.050 101 H CA 1.216 57.374 56.048 0.183 0.000 1.309 101 H CB 0.234 30.166 29.762 0.283 0.000 1.392 101 H HN 0.195 nan 8.280 nan 0.000 0.554 102 A N -0.018 122.949 122.820 0.244 0.000 1.984 102 A HA 0.020 4.340 4.320 0.000 0.000 0.214 102 A C 2.641 180.296 177.584 0.118 0.000 1.173 102 A CA 0.570 52.698 52.037 0.151 0.000 0.673 102 A CB -0.255 18.817 19.000 0.119 0.000 0.830 102 A HN 0.154 nan 8.150 nan 0.000 0.453 103 V N 0.429 120.425 119.914 0.137 0.000 2.231 103 V HA -0.230 3.890 4.120 0.000 0.000 0.240 103 V C 2.417 178.621 176.094 0.183 0.000 1.039 103 V CA 2.181 64.556 62.300 0.125 0.000 0.998 103 V CB -0.814 31.064 31.823 0.091 0.000 0.639 103 V HN 0.642 nan 8.190 nan 0.000 0.451 104 K N 0.605 121.191 120.400 0.310 0.000 2.049 104 K HA -0.267 4.053 4.320 0.000 0.000 0.219 104 K C 1.934 178.558 176.600 0.039 0.000 1.056 104 K CA 2.245 58.613 56.287 0.135 0.000 0.946 104 K CB -0.900 31.474 32.500 -0.209 0.000 0.723 104 K HN 0.531 nan 8.250 nan 0.000 0.453 105 G N -0.065 108.769 108.800 0.057 0.000 2.653 105 G HA2 -0.162 3.798 3.960 0.000 0.000 0.212 105 G HA3 -0.162 3.798 3.960 0.000 0.000 0.212 105 G C 1.042 175.961 174.900 0.033 0.000 1.138 105 G CA 0.583 45.707 45.100 0.040 0.000 0.782 105 G HN 0.346 nan 8.290 nan 0.000 0.535 106 M N -0.313 119.315 119.600 0.046 0.000 2.300 106 M HA 0.371 4.851 4.480 0.000 0.000 0.313 106 M C -0.176 176.144 176.300 0.034 0.000 0.988 106 M CA 0.041 55.361 55.300 0.033 0.000 1.012 106 M CB 0.889 33.506 32.600 0.028 0.000 1.586 106 M HN -0.062 nan 8.290 nan 0.000 0.562 107 L N 0.852 122.104 121.223 0.048 0.000 2.343 107 L HA 0.498 4.838 4.340 0.000 0.000 0.275 107 L C -2.077 174.814 176.870 0.036 0.000 1.056 107 L CA -2.008 52.863 54.840 0.051 0.000 0.804 107 L CB 0.429 42.541 42.059 0.089 0.000 1.203 107 L HN -0.192 nan 8.230 nan 0.000 0.440 108 P HA -0.059 nan 4.420 nan 0.000 0.268 108 P C -0.198 177.110 177.300 0.014 0.000 1.189 108 P CA 0.327 63.447 63.100 0.034 0.000 0.771 108 P CB 0.495 32.225 31.700 0.050 0.000 0.822 109 K N 0.866 121.269 120.400 0.005 0.000 2.418 109 K HA 0.098 4.418 4.320 0.000 0.000 0.195 109 K C 1.421 178.014 176.600 -0.012 0.000 1.035 109 K CA 0.325 56.607 56.287 -0.009 0.000 1.003 109 K CB -0.131 32.364 32.500 -0.009 0.000 0.793 109 K HN 0.561 nan 8.250 nan 0.000 0.494 110 G N 1.618 110.416 108.800 -0.005 0.000 2.553 110 G HA2 0.046 4.006 3.960 0.000 0.000 0.278 110 G HA3 0.046 4.006 3.960 0.000 0.000 0.278 110 G C -1.860 173.035 174.900 -0.009 0.000 1.349 110 G CA -0.990 44.105 45.100 -0.008 0.000 1.037 110 G HN -0.130 nan 8.290 nan 0.000 0.508 111 P HA -0.000 nan 4.420 nan 0.000 0.230 111 P C 1.693 178.991 177.300 -0.003 0.000 1.158 111 P CA 0.087 63.182 63.100 -0.007 0.000 0.769 111 P CB 0.202 31.898 31.700 -0.007 0.000 0.807 112 L N -0.407 120.815 121.223 -0.002 0.000 2.084 112 L HA 0.198 4.538 4.340 0.000 0.000 0.202 112 L C 2.334 179.211 176.870 0.012 0.000 1.074 112 L CA 1.982 56.823 54.840 0.001 0.000 0.757 112 L CB -1.681 40.377 42.059 -0.002 0.000 0.918 112 L HN -0.051 nan 8.230 nan 0.000 0.444 113 G N -0.671 108.140 108.800 0.019 0.000 2.507 113 G HA2 -0.341 3.619 3.960 0.000 0.000 0.221 113 G HA3 -0.341 3.619 3.960 0.000 0.000 0.221 113 G C 1.846 176.775 174.900 0.049 0.000 1.119 113 G CA 1.061 46.181 45.100 0.034 0.000 0.751 113 G HN 0.348 nan 8.290 nan 0.000 0.574 114 R N -0.484 120.029 120.500 0.022 0.000 2.073 114 R HA 0.111 4.452 4.340 0.000 0.000 0.229 114 R C 2.689 179.031 176.300 0.070 0.000 1.120 114 R CA 0.955 57.070 56.100 0.026 0.000 0.967 114 R CB -0.229 30.065 30.300 -0.011 0.000 0.862 114 R HN 0.291 nan 8.270 nan 0.000 0.436 115 R N 0.666 121.184 120.500 0.030 0.000 2.070 115 R HA -0.128 4.212 4.340 0.000 0.000 0.233 115 R C 2.196 178.478 176.300 -0.030 0.000 1.137 115 R CA 1.498 57.600 56.100 0.004 0.000 0.945 115 R CB -0.347 29.946 30.300 -0.013 0.000 0.845 115 R HN 0.176 nan 8.270 nan 0.000 0.430 116 L N -0.227 120.977 121.223 -0.033 0.000 1.971 116 L HA -0.246 4.094 4.340 0.000 0.000 0.215 116 L C 2.452 179.268 176.870 -0.091 0.000 1.072 116 L CA 1.679 56.463 54.840 -0.093 0.000 0.758 116 L CB -0.825 41.210 42.059 -0.040 0.000 0.889 116 L HN 0.238 nan 8.230 nan 0.000 0.433 117 F N 1.144 121.025 119.950 -0.115 0.000 2.257 117 F HA -0.284 4.243 4.527 0.000 0.000 0.302 117 F C 2.309 178.041 175.800 -0.114 0.000 1.056 117 F CA 1.652 59.589 58.000 -0.106 0.000 1.353 117 F CB -0.175 38.777 39.000 -0.081 0.000 1.064 117 F HN -0.017 nan 8.300 nan 0.000 0.520 118 K N -0.362 120.016 120.400 -0.037 0.000 2.305 118 K HA 0.027 4.347 4.320 0.000 0.000 0.199 118 K C 1.133 177.608 176.600 -0.208 0.000 1.047 118 K CA 0.321 56.560 56.287 -0.079 0.000 0.976 118 K CB -0.021 32.487 32.500 0.014 0.000 0.765 118 K HN 0.126 nan 8.250 nan 0.000 0.474 119 R N 1.321 121.615 120.500 -0.344 0.000 2.541 119 R HA 0.114 4.455 4.340 0.000 0.000 0.245 119 R C -0.129 175.912 176.300 -0.431 0.000 1.154 119 R CA 0.165 55.930 56.100 -0.558 0.000 1.179 119 R CB -0.227 29.508 30.300 -0.942 0.000 1.189 119 R HN 0.068 nan 8.270 nan 0.000 0.526 120 L N 1.211 122.217 121.223 -0.362 0.000 2.415 120 L HA 0.406 4.746 4.340 0.000 0.000 0.268 120 L C -1.306 175.408 176.870 -0.260 0.000 0.984 120 L CA -0.687 53.948 54.840 -0.341 0.000 0.853 120 L CB 1.718 43.475 42.059 -0.504 0.000 1.215 120 L HN -0.137 nan 8.230 nan 0.000 0.419 121 K N 3.815 124.170 120.400 -0.074 0.000 2.354 121 K HA 0.515 4.835 4.320 0.000 0.000 0.257 121 K C -0.662 175.853 176.600 -0.140 0.000 1.062 121 K CA -0.167 56.104 56.287 -0.027 0.000 0.971 121 K CB 1.596 34.397 32.500 0.501 0.000 1.305 121 K HN 0.333 nan 8.250 nan 0.000 0.449 122 V N 4.624 124.301 119.914 -0.395 0.000 2.472 122 V HA 0.492 4.612 4.120 0.000 0.000 0.290 122 V C -0.893 174.893 176.094 -0.514 0.000 1.037 122 V CA -0.673 61.465 62.300 -0.270 0.000 0.908 122 V CB 0.644 32.377 31.823 -0.151 0.000 0.985 122 V HN 0.543 nan 8.190 nan 0.000 0.454 123 Y N 1.689 122.014 120.300 0.041 0.000 2.553 123 Y HA 0.750 5.300 4.550 0.000 0.000 0.347 123 Y C 0.132 176.053 175.900 0.034 0.000 1.019 123 Y CA -1.125 56.997 58.100 0.037 0.000 1.032 123 Y CB 1.996 40.476 38.460 0.033 0.000 1.284 123 Y HN 0.613 nan 8.280 nan 0.000 0.466 124 A N 0.817 123.750 122.820 0.188 0.000 2.256 124 A HA 0.767 5.087 4.320 0.000 0.000 0.317 124 A C 0.339 177.985 177.584 0.104 0.000 1.318 124 A CA 0.451 52.556 52.037 0.114 0.000 0.894 124 A CB -0.157 18.887 19.000 0.075 0.000 1.165 124 A HN 1.058 nan 8.150 nan 0.000 0.525 125 G N 2.633 111.485 108.800 0.086 0.000 3.249 125 G HA2 0.449 4.409 3.960 0.000 0.000 0.143 125 G HA3 0.449 4.409 3.960 0.000 0.000 0.143 125 G C -2.025 172.898 174.900 0.038 0.000 1.393 125 G CA 0.291 45.423 45.100 0.054 0.000 1.216 125 G HN 0.554 nan 8.290 nan 0.000 0.728 126 P HA 0.239 nan 4.420 nan 0.000 0.323 126 P C -1.043 176.266 177.300 0.015 0.000 1.374 126 P CA 0.928 64.057 63.100 0.048 0.000 0.798 126 P CB 0.001 31.731 31.700 0.050 0.000 1.763 127 D N -2.821 117.586 120.400 0.012 0.000 5.686 127 D HA -0.073 4.567 4.640 0.000 0.000 0.230 127 D C -0.477 175.672 176.300 -0.251 0.000 1.687 127 D CA 0.346 54.292 54.000 -0.090 0.000 1.416 127 D CB -1.768 38.966 40.800 -0.110 0.000 0.574 127 D HN 0.580 nan 8.370 nan 0.000 0.304 128 H N 1.773 120.597 119.070 -0.410 0.000 2.595 128 H HA 0.441 4.997 4.556 0.000 0.000 0.313 128 H C -2.179 172.754 175.328 -0.658 0.000 1.023 128 H CA -2.379 53.180 56.048 -0.814 0.000 1.218 128 H CB 1.258 30.683 29.762 -0.562 0.000 1.403 128 H HN 0.105 nan 8.280 nan 0.000 0.477 129 P HA -0.180 nan 4.420 nan 0.000 0.229 129 P C -0.473 176.654 177.300 -0.289 0.000 1.147 129 P CA 0.961 63.807 63.100 -0.423 0.000 0.766 129 P CB -0.365 31.180 31.700 -0.258 0.000 0.775 130 H N -1.781 117.207 119.070 -0.137 0.000 2.736 130 H HA 0.651 5.207 4.556 0.000 0.000 0.271 130 H C -0.482 174.785 175.328 -0.102 0.000 1.184 130 H CA -1.531 54.472 56.048 -0.076 0.000 1.378 130 H CB -0.028 29.740 29.762 0.010 0.000 1.428 130 H HN -0.237 nan 8.280 nan 0.000 0.500 131 Q N 2.962 122.725 119.800 -0.061 0.000 2.360 131 Q HA 0.685 5.025 4.340 0.000 0.000 0.254 131 Q C -0.887 175.057 176.000 -0.093 0.000 0.975 131 Q CA -0.283 55.476 55.803 -0.074 0.000 0.912 131 Q CB 0.774 29.424 28.738 -0.147 0.000 1.212 131 Q HN 0.896 nan 8.270 nan 0.000 0.452 132 A N 4.801 127.543 122.820 -0.131 0.000 1.794 132 A HA 0.390 4.710 4.320 0.000 0.000 0.248 132 A C -0.885 176.512 177.584 -0.312 0.000 1.467 132 A CA 0.003 51.914 52.037 -0.209 0.000 1.390 132 A CB -0.558 18.290 19.000 -0.253 0.000 1.000 132 A HN 0.754 nan 8.150 nan 0.000 0.703 133 Q N -0.246 119.445 119.800 -0.181 0.000 3.236 133 Q HA -0.133 4.208 4.340 0.000 0.000 0.025 133 Q C -0.719 175.200 176.000 -0.136 0.000 1.711 133 Q CA 1.475 57.186 55.803 -0.153 0.000 0.240 133 Q CB -0.000 28.611 28.738 -0.211 0.000 0.585 133 Q HN 1.794 nan 8.270 nan 0.000 0.322 134 R N 0.228 120.727 120.500 -0.002 0.000 2.447 134 R HA 0.254 4.594 4.340 0.000 0.000 0.153 134 R C -2.939 173.401 176.300 0.068 0.000 1.142 134 R CA -0.681 55.459 56.100 0.067 0.000 0.926 134 R CB -0.739 29.572 30.300 0.018 0.000 1.295 134 R HN 0.300 nan 8.270 nan 0.000 0.683 135 P HA -0.114 nan 4.420 nan 0.000 0.250 135 P C 0.070 177.406 177.300 0.059 0.000 1.161 135 P CA 0.540 63.680 63.100 0.066 0.000 0.863 135 P CB 0.452 32.198 31.700 0.077 0.000 0.827 136 E N 3.746 123.970 120.200 0.040 0.000 2.508 136 E HA -0.049 4.301 4.350 0.000 0.000 0.266 136 E C -0.112 176.508 176.600 0.033 0.000 1.010 136 E CA 0.880 57.298 56.400 0.031 0.000 0.955 136 E CB 0.414 30.129 29.700 0.025 0.000 0.946 136 E HN 0.316 nan 8.360 nan 0.000 0.454 137 K N 3.246 123.662 120.400 0.027 0.000 2.553 137 K HA 0.274 4.594 4.320 0.000 0.000 0.250 137 K C -0.517 176.092 176.600 0.015 0.000 0.953 137 K CA -0.553 55.748 56.287 0.024 0.000 0.800 137 K CB 1.219 33.735 32.500 0.026 0.000 1.243 137 K HN 0.368 nan 8.250 nan 0.000 0.435 138 L N 3.561 124.792 121.223 0.014 0.000 2.416 138 L HA 0.176 4.516 4.340 0.000 0.000 0.243 138 L C 0.409 177.282 176.870 0.004 0.000 1.373 138 L CA 0.408 55.254 54.840 0.010 0.000 1.227 138 L CB -0.661 41.404 42.059 0.010 0.000 1.428 138 L HN 0.902 nan 8.230 nan 0.000 0.425 139 E N 0.000 120.200 120.200 0.000 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440