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 2erb_1_A DATA FIRST_RESID 3 DATA SEQUENCE TPRRDAEYPP PELLEALKPL HDIcLGKTGV TEEAIKKFSD EEIHEDEKLK DATA SEQUENCE cYMNcLFHEA KVVDDNGDVH LEKLHDSLPS SMHDIAMHMG KRcLYPEGET DATA SEQUENCE LcDKAFWLHK cWKQSDPKHY FLV 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.697 174.700 -0.006 0.000 1.109 3 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 3 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 4 P HA 0.296 nan 4.420 nan 0.000 0.268 4 P C -0.355 176.973 177.300 0.046 0.000 1.204 4 P CA -0.567 62.568 63.100 0.059 0.000 0.768 4 P CB 0.505 32.278 31.700 0.120 0.000 0.842 5 R N 3.950 124.472 120.500 0.036 0.000 2.296 5 R HA 0.201 4.540 4.340 -0.002 0.000 0.323 5 R C -0.459 175.946 176.300 0.175 0.000 1.067 5 R CA -0.193 55.944 56.100 0.061 0.000 0.946 5 R CB 0.230 30.513 30.300 -0.028 0.000 0.991 5 R HN 0.331 nan 8.270 nan 0.000 0.448 6 R N 4.314 124.876 120.500 0.103 0.000 2.545 6 R HA 0.213 4.552 4.340 -0.002 0.000 0.289 6 R C -1.367 174.958 176.300 0.042 0.000 1.327 6 R CA -0.758 55.383 56.100 0.069 0.000 1.040 6 R CB 1.172 31.498 30.300 0.043 0.000 1.176 6 R HN 0.874 nan 8.270 nan 0.000 0.518 7 D N -0.141 120.285 120.400 0.044 0.000 2.867 7 D HA 0.349 4.988 4.640 -0.002 0.000 0.308 7 D C 0.664 176.965 176.300 0.003 0.000 1.202 7 D CA -0.652 53.363 54.000 0.025 0.000 1.035 7 D CB 0.125 40.948 40.800 0.039 0.000 1.427 7 D HN 0.058 nan 8.370 nan 0.000 0.570 8 A N -0.813 122.008 122.820 0.001 0.000 2.070 8 A HA -0.117 4.202 4.320 -0.002 0.000 0.220 8 A C 1.583 179.156 177.584 -0.018 0.000 1.159 8 A CA 1.280 53.308 52.037 -0.015 0.000 0.656 8 A CB -0.594 18.400 19.000 -0.010 0.000 0.800 8 A HN 0.526 nan 8.150 nan 0.000 0.453 9 E N -3.097 117.111 120.200 0.013 0.000 2.389 9 E HA 0.137 4.486 4.350 -0.002 0.000 0.199 9 E C -0.870 175.758 176.600 0.047 0.000 0.978 9 E CA 0.098 56.513 56.400 0.025 0.000 0.912 9 E CB 0.429 30.161 29.700 0.052 0.000 0.907 9 E HN 0.613 nan 8.360 nan 0.000 0.494 10 Y N 0.785 121.048 120.300 -0.062 0.000 2.433 10 Y HA 0.292 4.840 4.550 -0.003 0.000 0.337 10 Y C -2.694 173.121 175.900 -0.142 0.000 1.026 10 Y CA -2.566 55.482 58.100 -0.085 0.000 1.037 10 Y CB 2.009 40.471 38.460 0.003 0.000 1.245 10 Y HN -0.166 nan 8.280 nan 0.000 0.443 11 P HA 0.107 nan 4.420 nan 0.000 0.268 11 P C -2.699 174.130 177.300 -0.786 0.000 1.208 11 P CA -0.887 61.292 63.100 -1.535 0.000 0.777 11 P CB 0.162 30.751 31.700 -1.851 0.000 0.875 12 P HA -0.012 nan 4.420 nan 0.000 0.258 12 P C -1.944 175.215 177.300 -0.235 0.000 1.187 12 P CA -0.548 62.389 63.100 -0.272 0.000 0.767 12 P CB -0.422 31.179 31.700 -0.164 0.000 0.770 13 P HA -0.213 nan 4.420 nan 0.000 0.216 13 P C 1.016 178.261 177.300 -0.091 0.000 1.150 13 P CA 1.555 64.579 63.100 -0.127 0.000 0.837 13 P CB -0.019 31.628 31.700 -0.088 0.000 0.786 14 E N -0.690 119.467 120.200 -0.071 0.000 2.150 14 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 14 E C 1.837 178.416 176.600 -0.033 0.000 0.985 14 E CA 0.658 57.031 56.400 -0.044 0.000 0.814 14 E CB -1.371 28.308 29.700 -0.034 0.000 0.752 14 E HN 0.178 nan 8.360 nan 0.000 0.466 15 L N 0.391 121.588 121.223 -0.044 0.000 2.072 15 L HA 0.015 4.354 4.340 -0.002 0.000 0.205 15 L C 1.890 178.761 176.870 0.001 0.000 1.079 15 L CA 1.427 56.264 54.840 -0.004 0.000 0.752 15 L CB -0.344 41.726 42.059 0.019 0.000 0.906 15 L HN 0.136 nan 8.230 nan 0.000 0.436 16 L N -0.396 120.791 121.223 -0.061 0.000 2.042 16 L HA -0.243 4.095 4.340 -0.002 0.000 0.210 16 L C 2.588 179.444 176.870 -0.022 0.000 1.076 16 L CA 1.892 56.700 54.840 -0.053 0.000 0.749 16 L CB -0.669 41.313 42.059 -0.129 0.000 0.893 16 L HN 0.465 nan 8.230 nan 0.000 0.432 17 E N 0.423 120.605 120.200 -0.030 0.000 2.072 17 E HA -0.226 4.123 4.350 -0.002 0.000 0.191 17 E C 2.227 178.830 176.600 0.005 0.000 0.985 17 E CA 1.156 57.546 56.400 -0.017 0.000 0.801 17 E CB -0.005 29.682 29.700 -0.022 0.000 0.750 17 E HN 0.438 nan 8.360 nan 0.000 0.452 18 A N 0.822 123.649 122.820 0.012 0.000 1.972 18 A HA -0.116 4.203 4.320 -0.002 0.000 0.219 18 A C 2.122 179.733 177.584 0.046 0.000 1.169 18 A CA 0.911 52.964 52.037 0.027 0.000 0.635 18 A CB -0.486 18.531 19.000 0.029 0.000 0.810 18 A HN 0.327 nan 8.150 nan 0.000 0.446 19 L N -0.973 120.284 121.223 0.058 0.000 2.395 19 L HA -0.107 4.232 4.340 -0.002 0.000 0.218 19 L C 2.350 179.282 176.870 0.103 0.000 1.130 19 L CA 0.771 55.663 54.840 0.088 0.000 0.826 19 L CB -0.271 41.860 42.059 0.120 0.000 0.941 19 L HN 0.360 nan 8.230 nan 0.000 0.451 20 K N 0.440 120.879 120.400 0.064 0.000 2.020 20 K HA -0.187 4.132 4.320 -0.002 0.000 0.212 20 K C -0.509 176.157 176.600 0.110 0.000 1.050 20 K CA 1.803 58.124 56.287 0.057 0.000 0.929 20 K CB -1.145 31.361 32.500 0.009 0.000 0.714 20 K HN 0.309 nan 8.250 nan 0.000 0.443 21 P HA -0.108 nan 4.420 nan 0.000 0.221 21 P C 1.131 178.492 177.300 0.103 0.000 1.150 21 P CA 1.074 64.226 63.100 0.087 0.000 0.800 21 P CB 0.104 31.838 31.700 0.057 0.000 0.787 22 L N -0.830 120.456 121.223 0.104 0.000 2.109 22 L HA -0.093 4.245 4.340 -0.002 0.000 0.207 22 L C 2.879 179.823 176.870 0.122 0.000 1.086 22 L CA 1.665 56.553 54.840 0.081 0.000 0.760 22 L CB -1.876 40.213 42.059 0.051 0.000 0.910 22 L HN 0.065 nan 8.230 nan 0.000 0.437 23 H N -0.249 118.884 119.070 0.104 0.000 2.319 23 H HA -0.188 4.366 4.556 -0.004 0.000 0.299 23 H C 1.768 177.213 175.328 0.195 0.000 1.092 23 H CA 2.123 58.310 56.048 0.232 0.000 1.302 23 H CB 0.108 29.993 29.762 0.205 0.000 1.373 23 H HN 0.272 nan 8.280 nan 0.000 0.497 24 D N 0.348 120.932 120.400 0.308 0.000 2.104 24 D HA -0.155 4.484 4.640 -0.002 0.000 0.194 24 D C 2.401 178.756 176.300 0.091 0.000 0.994 24 D CA 1.495 55.610 54.000 0.193 0.000 0.830 24 D CB -0.273 40.620 40.800 0.155 0.000 0.959 24 D HN 0.502 nan 8.370 nan 0.000 0.452 25 I N 0.431 121.048 120.570 0.079 0.000 2.179 25 I HA -0.284 3.885 4.170 -0.002 0.000 0.242 25 I C 2.425 178.561 176.117 0.032 0.000 1.088 25 I CA 0.816 62.143 61.300 0.045 0.000 1.357 25 I CB -0.124 37.898 38.000 0.036 0.000 1.051 25 I HN 0.068 nan 8.210 nan 0.000 0.409 26 c N 0.167 118.786 118.600 0.032 0.000 2.457 26 c HA -0.097 4.472 4.570 -0.002 0.000 0.278 26 c C 2.745 176.918 174.090 0.139 0.000 1.309 26 c CA 0.336 56.684 56.329 0.031 0.000 1.735 26 c CB -0.877 41.540 42.510 -0.155 0.000 1.992 26 c HN 0.521 nan 8.230 nan 0.000 0.493 27 L N 1.307 122.587 121.223 0.096 0.000 2.093 27 L HA 0.043 4.382 4.340 -0.002 0.000 0.208 27 L C 2.439 179.300 176.870 -0.014 0.000 1.085 27 L CA 1.923 56.739 54.840 -0.039 0.000 0.755 27 L CB -0.713 41.181 42.059 -0.274 0.000 0.904 27 L HN 0.358 nan 8.230 nan 0.000 0.435 28 G N -0.523 108.279 108.800 0.004 0.000 2.422 28 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.218 28 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.218 28 G C 1.617 176.521 174.900 0.006 0.000 1.140 28 G CA 0.691 45.795 45.100 0.007 0.000 0.775 28 G HN 0.359 nan 8.290 nan 0.000 0.545 29 K N -0.181 120.225 120.400 0.010 0.000 2.137 29 K HA -0.002 4.317 4.320 -0.002 0.000 0.202 29 K C 2.725 179.326 176.600 0.001 0.000 1.052 29 K CA 1.477 57.764 56.287 0.002 0.000 0.961 29 K CB 0.041 32.537 32.500 -0.006 0.000 0.741 29 K HN 0.441 nan 8.250 nan 0.000 0.452 30 T N -3.605 110.959 114.554 0.016 0.000 3.015 30 T HA 0.173 4.522 4.350 -0.002 0.000 0.250 30 T C 1.442 176.141 174.700 -0.001 0.000 1.057 30 T CA 0.550 62.659 62.100 0.015 0.000 1.066 30 T CB 0.612 69.511 68.868 0.053 0.000 0.959 30 T HN 0.287 nan 8.240 nan 0.000 0.488 31 G N 0.999 109.792 108.800 -0.012 0.000 2.159 31 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.256 31 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.256 31 G C 0.233 175.106 174.900 -0.046 0.000 0.977 31 G CA 0.141 45.225 45.100 -0.026 0.000 0.652 31 G HN 0.906 nan 8.290 nan 0.000 0.531 32 V N 1.940 121.811 119.914 -0.071 0.000 2.999 32 V HA 0.560 4.679 4.120 -0.002 0.000 0.307 32 V C 1.347 177.362 176.094 -0.133 0.000 1.084 32 V CA 1.008 63.239 62.300 -0.115 0.000 1.155 32 V CB 1.074 32.768 31.823 -0.214 0.000 0.975 32 V HN 1.052 nan 8.190 nan 0.000 0.490 33 T N 2.867 117.365 114.554 -0.093 0.000 2.918 33 T HA 0.367 4.716 4.350 -0.002 0.000 0.283 33 T C 0.867 175.519 174.700 -0.079 0.000 1.001 33 T CA -0.548 61.512 62.100 -0.066 0.000 1.041 33 T CB 1.280 70.132 68.868 -0.026 0.000 1.028 33 T HN 0.717 nan 8.240 nan 0.000 0.511 34 E N 0.779 120.959 120.200 -0.034 0.000 2.110 34 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 34 E C 1.836 178.449 176.600 0.021 0.000 0.988 34 E CA 1.388 57.795 56.400 0.012 0.000 0.804 34 E CB -0.148 29.580 29.700 0.046 0.000 0.745 34 E HN 0.947 nan 8.360 nan 0.000 0.458 35 E N 0.493 120.702 120.200 0.015 0.000 2.106 35 E HA -0.135 4.214 4.350 -0.002 0.000 0.192 35 E C 1.988 178.618 176.600 0.050 0.000 0.984 35 E CA 0.890 57.304 56.400 0.024 0.000 0.806 35 E CB 0.012 29.713 29.700 0.003 0.000 0.750 35 E HN 0.176 nan 8.360 nan 0.000 0.458 36 A N 0.971 123.825 122.820 0.058 0.000 1.933 36 A HA -0.164 4.155 4.320 -0.002 0.000 0.218 36 A C 2.114 179.862 177.584 0.274 0.000 1.175 36 A CA 1.231 53.376 52.037 0.180 0.000 0.628 36 A CB -0.552 18.557 19.000 0.181 0.000 0.814 36 A HN 0.318 nan 8.150 nan 0.000 0.444 37 I N -0.829 119.807 120.570 0.109 0.000 2.179 37 I HA -0.235 3.934 4.170 -0.002 0.000 0.242 37 I C 2.518 178.775 176.117 0.233 0.000 1.088 37 I CA 1.846 63.220 61.300 0.124 0.000 1.357 37 I CB -0.189 37.794 38.000 -0.029 0.000 1.051 37 I HN 0.250 nan 8.210 nan 0.000 0.409 38 K N 1.569 122.070 120.400 0.169 0.000 2.097 38 K HA -0.207 4.112 4.320 -0.002 0.000 0.206 38 K C 2.067 178.783 176.600 0.193 0.000 1.049 38 K CA 1.581 57.966 56.287 0.163 0.000 0.933 38 K CB -0.170 32.389 32.500 0.098 0.000 0.717 38 K HN 0.072 nan 8.250 nan 0.000 0.442 39 K N -1.016 119.499 120.400 0.191 0.000 2.057 39 K HA -0.126 4.193 4.320 -0.002 0.000 0.206 39 K C 1.973 178.756 176.600 0.303 0.000 1.050 39 K CA 1.408 57.799 56.287 0.172 0.000 0.935 39 K CB -0.273 32.241 32.500 0.024 0.000 0.715 39 K HN 0.173 nan 8.250 nan 0.000 0.439 40 F N 0.731 120.891 119.950 0.351 0.000 2.186 40 F HA -0.163 4.361 4.527 -0.004 0.000 0.299 40 F C 2.552 178.566 175.800 0.357 0.000 1.090 40 F CA 1.478 59.679 58.000 0.336 0.000 1.307 40 F CB -0.298 38.850 39.000 0.246 0.000 1.019 40 F HN 0.034 nan 8.300 nan 0.000 0.489 41 S N -0.298 115.711 115.700 0.516 0.000 2.345 41 S HA -0.180 4.289 4.470 -0.002 0.000 0.220 41 S C 1.589 176.391 174.600 0.338 0.000 1.031 41 S CA 2.032 60.518 58.200 0.476 0.000 0.996 41 S CB -0.320 63.086 63.200 0.343 0.000 0.882 41 S HN 0.424 nan 8.310 nan 0.000 0.445 42 D N -0.135 120.399 120.400 0.223 0.000 2.392 42 D HA 0.233 4.872 4.640 -0.002 0.000 0.206 42 D C 1.212 177.569 176.300 0.095 0.000 1.046 42 D CA 0.365 54.456 54.000 0.152 0.000 0.865 42 D CB 0.245 41.116 40.800 0.118 0.000 0.969 42 D HN 0.377 nan 8.370 nan 0.000 0.509 43 E N 0.485 120.731 120.200 0.076 0.000 3.010 43 E HA 0.317 4.666 4.350 -0.002 0.000 0.199 43 E C -0.105 176.485 176.600 -0.017 0.000 0.698 43 E CA -0.365 56.054 56.400 0.031 0.000 1.360 43 E CB -0.201 29.519 29.700 0.032 0.000 1.860 43 E HN -0.105 nan 8.360 nan 0.000 0.376 44 E N 0.580 120.773 120.200 -0.011 0.000 2.343 44 E HA 0.298 4.647 4.350 -0.002 0.000 0.269 44 E C -0.147 176.411 176.600 -0.070 0.000 1.047 44 E CA -0.171 56.202 56.400 -0.045 0.000 0.874 44 E CB 0.570 30.268 29.700 -0.003 0.000 1.033 44 E HN 0.211 nan 8.360 nan 0.000 0.409 45 I N 3.144 123.593 120.570 -0.203 0.000 2.683 45 I HA 0.010 4.179 4.170 -0.002 0.000 0.286 45 I C 0.171 176.382 176.117 0.156 0.000 1.175 45 I CA 0.687 61.831 61.300 -0.260 0.000 1.429 45 I CB -0.151 37.723 38.000 -0.211 0.000 1.371 45 I HN 0.631 nan 8.210 nan 0.000 0.569 46 H N 3.928 123.180 119.070 0.303 0.000 3.016 46 H HA 0.487 5.047 4.556 0.007 0.000 0.362 46 H C -1.393 174.130 175.328 0.325 0.000 1.233 46 H CA -1.110 55.098 56.048 0.266 0.000 1.124 46 H CB 1.065 30.933 29.762 0.176 0.000 1.850 46 H HN 0.324 nan 8.280 nan 0.000 0.549 47 E N 1.641 121.945 120.200 0.174 0.000 2.130 47 E HA 0.178 4.526 4.350 -0.002 0.000 0.284 47 E C -0.940 175.639 176.600 -0.036 0.000 1.018 47 E CA -0.171 56.198 56.400 -0.051 0.000 0.817 47 E CB 1.239 30.931 29.700 -0.013 0.000 1.078 47 E HN 0.610 nan 8.360 nan 0.000 0.396 48 D N 3.184 123.461 120.400 -0.204 0.000 2.616 48 D HA 0.057 4.696 4.640 -0.002 0.000 0.238 48 D C 0.490 176.672 176.300 -0.198 0.000 1.354 48 D CA -0.326 53.617 54.000 -0.095 0.000 0.970 48 D CB 0.957 41.780 40.800 0.038 0.000 1.369 48 D HN 0.078 nan 8.370 nan 0.000 0.585 49 E N 2.400 122.510 120.200 -0.149 0.000 2.153 49 E HA -0.138 4.211 4.350 -0.002 0.000 0.194 49 E C 1.212 177.748 176.600 -0.105 0.000 0.988 49 E CA 0.990 57.301 56.400 -0.148 0.000 0.811 49 E CB 0.306 29.948 29.700 -0.097 0.000 0.746 49 E HN 0.571 nan 8.360 nan 0.000 0.466 50 K N 0.337 120.695 120.400 -0.070 0.000 2.155 50 K HA -0.073 4.246 4.320 -0.002 0.000 0.203 50 K C 2.194 178.775 176.600 -0.032 0.000 1.052 50 K CA 0.408 56.670 56.287 -0.041 0.000 0.948 50 K CB -0.149 32.332 32.500 -0.032 0.000 0.728 50 K HN -0.004 nan 8.250 nan 0.000 0.448 51 L N 2.210 123.392 121.223 -0.068 0.000 2.046 51 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 51 L C 1.753 178.584 176.870 -0.065 0.000 1.077 51 L CA 1.822 56.619 54.840 -0.071 0.000 0.747 51 L CB -0.200 41.777 42.059 -0.137 0.000 0.896 51 L HN -0.000 nan 8.230 nan 0.000 0.432 52 K N -1.322 118.997 120.400 -0.135 0.000 2.057 52 K HA -0.174 4.145 4.320 -0.002 0.000 0.207 52 K C 2.106 178.704 176.600 -0.003 0.000 1.049 52 K CA 1.691 57.934 56.287 -0.074 0.000 0.931 52 K CB -0.640 31.763 32.500 -0.163 0.000 0.714 52 K HN 0.423 nan 8.250 nan 0.000 0.440 53 c N 0.112 118.706 118.600 -0.010 0.000 2.450 53 c HA -0.085 4.484 4.570 -0.002 0.000 0.279 53 c C 2.501 176.598 174.090 0.011 0.000 1.335 53 c CA -0.029 56.303 56.329 0.005 0.000 1.749 53 c CB -0.839 41.667 42.510 -0.007 0.000 1.963 53 c HN 0.457 nan 8.230 nan 0.000 0.501 54 Y N 1.500 121.741 120.300 -0.099 0.000 2.181 54 Y HA -0.214 4.338 4.550 0.003 0.000 0.288 54 Y C 2.332 178.146 175.900 -0.143 0.000 1.146 54 Y CA 1.727 59.755 58.100 -0.120 0.000 1.164 54 Y CB -0.510 37.864 38.460 -0.143 0.000 0.982 54 Y HN 0.263 nan 8.280 nan 0.000 0.515 55 M N 0.026 119.510 119.600 -0.193 0.000 2.117 55 M HA -0.221 4.258 4.480 -0.002 0.000 0.262 55 M C 2.102 178.238 176.300 -0.274 0.000 1.065 55 M CA 2.169 57.250 55.300 -0.365 0.000 1.114 55 M CB -0.527 31.912 32.600 -0.269 0.000 1.361 55 M HN 0.342 nan 8.290 nan 0.000 0.408 56 N N 0.098 118.800 118.700 0.004 0.000 2.120 56 N HA -0.185 4.554 4.740 -0.002 0.000 0.188 56 N C 1.809 177.432 175.510 0.189 0.000 1.024 56 N CA 1.633 54.818 53.050 0.226 0.000 0.852 56 N CB -0.416 38.178 38.487 0.179 0.000 1.003 56 N HN 0.450 nan 8.380 nan 0.000 0.424 57 c N 0.013 118.595 118.600 -0.030 0.000 2.413 57 c HA 0.010 4.579 4.570 -0.002 0.000 0.276 57 c C 2.593 176.642 174.090 -0.068 0.000 1.248 57 c CA 0.525 56.818 56.329 -0.060 0.000 1.742 57 c CB -1.510 40.920 42.510 -0.134 0.000 2.017 57 c HN 0.574 nan 8.230 nan 0.000 0.481 58 L N -0.470 120.578 121.223 -0.291 0.000 2.042 58 L HA -0.120 4.219 4.340 -0.002 0.000 0.210 58 L C 2.577 179.419 176.870 -0.047 0.000 1.076 58 L CA 1.841 56.515 54.840 -0.276 0.000 0.749 58 L CB -0.768 40.996 42.059 -0.491 0.000 0.893 58 L HN 0.360 nan 8.230 nan 0.000 0.432 59 F N -0.740 119.258 119.950 0.079 0.000 2.134 59 F HA -0.239 4.289 4.527 0.000 0.000 0.299 59 F C 2.581 178.401 175.800 0.034 0.000 1.097 59 F CA 0.988 59.037 58.000 0.082 0.000 1.264 59 F CB -0.383 38.675 39.000 0.096 0.000 1.001 59 F HN 0.115 nan 8.300 nan 0.000 0.479 60 H N -0.168 119.021 119.070 0.197 0.000 2.326 60 H HA -0.110 4.444 4.556 -0.002 0.000 0.301 60 H C 2.074 177.445 175.328 0.073 0.000 1.081 60 H CA 1.528 57.643 56.048 0.111 0.000 1.334 60 H CB -0.192 29.613 29.762 0.071 0.000 1.385 60 H HN 0.040 nan 8.280 nan 0.000 0.504 61 E N 0.178 120.479 120.200 0.169 0.000 2.204 61 E HA -0.025 4.324 4.350 -0.002 0.000 0.194 61 E C 1.948 178.596 176.600 0.080 0.000 0.989 61 E CA 0.816 57.273 56.400 0.094 0.000 0.824 61 E CB -0.138 29.591 29.700 0.048 0.000 0.756 61 E HN 0.476 nan 8.360 nan 0.000 0.477 62 A N 0.917 123.794 122.820 0.096 0.000 2.251 62 A HA -0.012 4.307 4.320 -0.002 0.000 0.209 62 A C 0.299 177.931 177.584 0.081 0.000 1.187 62 A CA -0.025 52.067 52.037 0.093 0.000 0.823 62 A CB -0.012 19.062 19.000 0.124 0.000 0.846 62 A HN -0.040 nan 8.150 nan 0.000 0.486 63 K N -1.199 119.243 120.400 0.069 0.000 3.150 63 K HA -0.138 4.181 4.320 -0.002 0.000 0.267 63 K C 0.371 176.982 176.600 0.019 0.000 1.028 63 K CA 1.025 57.331 56.287 0.032 0.000 0.753 63 K CB -2.814 29.700 32.500 0.023 0.000 1.288 63 K HN 1.118 nan 8.250 nan 0.000 0.473 64 V N -2.144 117.794 119.914 0.039 0.000 2.988 64 V HA 0.332 4.451 4.120 -0.002 0.000 0.356 64 V C 0.441 176.526 176.094 -0.016 0.000 1.380 64 V CA -0.103 62.217 62.300 0.033 0.000 1.184 64 V CB 0.750 32.637 31.823 0.107 0.000 1.204 64 V HN 0.177 nan 8.190 nan 0.000 0.530 65 V N -1.521 118.351 119.914 -0.070 0.000 2.919 65 V HA 0.824 4.943 4.120 -0.002 0.000 0.316 65 V C 0.006 176.067 176.094 -0.055 0.000 1.077 65 V CA -0.376 61.853 62.300 -0.119 0.000 0.977 65 V CB 1.877 33.495 31.823 -0.342 0.000 1.039 65 V HN 0.462 nan 8.190 nan 0.000 0.441 66 D N 0.150 120.541 120.400 -0.015 0.000 2.440 66 D HA 0.148 4.787 4.640 -0.002 0.000 0.269 66 D C 0.674 176.973 176.300 -0.002 0.000 1.249 66 D CA -0.298 53.719 54.000 0.028 0.000 1.055 66 D CB 0.227 41.069 40.800 0.069 0.000 1.104 66 D HN 0.530 nan 8.370 nan 0.000 0.561 67 D N -1.363 119.046 120.400 0.014 0.000 2.309 67 D HA -0.090 4.549 4.640 -0.002 0.000 0.212 67 D C 0.407 176.722 176.300 0.024 0.000 0.968 67 D CA 0.701 54.711 54.000 0.016 0.000 0.882 67 D CB 0.061 40.871 40.800 0.016 0.000 0.918 67 D HN 0.298 nan 8.370 nan 0.000 0.503 68 N N -0.772 117.941 118.700 0.021 0.000 2.203 68 N HA 0.097 4.836 4.740 -0.002 0.000 0.207 68 N C 1.282 176.829 175.510 0.062 0.000 1.130 68 N CA 0.575 53.646 53.050 0.035 0.000 0.861 68 N CB 1.499 39.997 38.487 0.018 0.000 1.005 68 N HN 0.153 nan 8.380 nan 0.000 0.507 69 G N 0.625 109.447 108.800 0.036 0.000 2.175 69 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.244 69 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.244 69 G C -0.346 174.530 174.900 -0.039 0.000 0.982 69 G CA -0.180 44.939 45.100 0.031 0.000 0.641 69 G HN 0.264 nan 8.290 nan 0.000 0.527 70 D N 0.405 120.782 120.400 -0.038 0.000 2.304 70 D HA 0.414 5.053 4.640 -0.002 0.000 0.247 70 D C 1.013 177.239 176.300 -0.123 0.000 1.089 70 D CA -0.221 53.740 54.000 -0.065 0.000 0.910 70 D CB 1.910 42.673 40.800 -0.061 0.000 1.199 70 D HN 0.078 nan 8.370 nan 0.000 0.426 71 V N 2.700 122.495 119.914 -0.199 0.000 2.673 71 V HA -0.105 4.014 4.120 -0.002 0.000 0.303 71 V C 0.673 176.682 176.094 -0.141 0.000 1.046 71 V CA 0.427 62.558 62.300 -0.281 0.000 1.126 71 V CB 0.394 31.891 31.823 -0.542 0.000 0.934 71 V HN 0.470 nan 8.190 nan 0.000 0.487 72 H N 5.534 124.511 119.070 -0.156 0.000 2.623 72 H HA 0.320 4.875 4.556 -0.002 0.000 0.299 72 H C 0.578 175.860 175.328 -0.077 0.000 1.052 72 H CA -0.483 55.509 56.048 -0.093 0.000 1.231 72 H CB 1.274 30.995 29.762 -0.067 0.000 1.389 72 H HN 0.618 nan 8.280 nan 0.000 0.469 73 L N 3.275 124.466 121.223 -0.053 0.000 2.275 73 L HA -0.126 4.213 4.340 -0.002 0.000 0.215 73 L C 2.001 178.929 176.870 0.097 0.000 1.119 73 L CA 1.003 55.847 54.840 0.007 0.000 0.790 73 L CB 0.049 42.071 42.059 -0.063 0.000 0.919 73 L HN 0.598 nan 8.230 nan 0.000 0.443 74 E N 0.201 120.544 120.200 0.238 0.000 2.076 74 E HA -0.167 4.182 4.350 -0.002 0.000 0.190 74 E C 2.114 178.814 176.600 0.167 0.000 0.979 74 E CA 0.756 57.288 56.400 0.220 0.000 0.807 74 E CB 0.048 29.914 29.700 0.276 0.000 0.761 74 E HN 0.408 nan 8.360 nan 0.000 0.454 75 K N 0.688 121.188 120.400 0.168 0.000 2.063 75 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 75 K C 2.249 178.887 176.600 0.063 0.000 1.048 75 K CA 0.903 57.192 56.287 0.002 0.000 0.928 75 K CB -0.187 32.253 32.500 -0.099 0.000 0.713 75 K HN 0.033 nan 8.250 nan 0.000 0.442 76 L N 0.675 121.959 121.223 0.102 0.000 2.017 76 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 76 L C 2.258 179.202 176.870 0.124 0.000 1.073 76 L CA 1.849 56.754 54.840 0.107 0.000 0.745 76 L CB -0.632 41.482 42.059 0.092 0.000 0.894 76 L HN 0.265 nan 8.230 nan 0.000 0.432 77 H N -1.142 117.913 119.070 -0.025 0.000 2.319 77 H HA -0.187 4.368 4.556 -0.002 0.000 0.299 77 H C 1.500 176.785 175.328 -0.071 0.000 1.092 77 H CA 1.383 57.383 56.048 -0.080 0.000 1.302 77 H CB 0.271 29.951 29.762 -0.137 0.000 1.373 77 H HN 0.409 nan 8.280 nan 0.000 0.497 78 D N -0.414 119.983 120.400 -0.004 0.000 2.218 78 D HA -0.128 4.511 4.640 -0.002 0.000 0.204 78 D C 2.294 178.619 176.300 0.042 0.000 0.976 78 D CA 1.271 55.242 54.000 -0.048 0.000 0.853 78 D CB -0.224 40.556 40.800 -0.034 0.000 0.939 78 D HN 0.428 nan 8.370 nan 0.000 0.481 79 S N -0.664 115.077 115.700 0.068 0.000 2.527 79 S HA 0.028 4.496 4.470 -0.002 0.000 0.222 79 S C 0.946 175.606 174.600 0.100 0.000 0.985 79 S CA -0.162 58.084 58.200 0.077 0.000 0.921 79 S CB -0.157 63.091 63.200 0.081 0.000 0.772 79 S HN 0.089 nan 8.310 nan 0.000 0.529 80 L N 1.867 123.178 121.223 0.146 0.000 2.399 80 L HA 0.476 4.815 4.340 -0.002 0.000 0.266 80 L C -2.400 174.522 176.870 0.087 0.000 1.114 80 L CA -2.629 52.300 54.840 0.147 0.000 0.804 80 L CB 0.262 42.446 42.059 0.208 0.000 1.146 80 L HN -0.015 nan 8.230 nan 0.000 0.451 81 P HA 0.077 nan 4.420 nan 0.000 0.269 81 P C 0.228 177.272 177.300 -0.427 0.000 1.209 81 P CA -0.043 62.980 63.100 -0.129 0.000 0.776 81 P CB 0.713 32.369 31.700 -0.073 0.000 0.876 82 S N 1.056 116.419 115.700 -0.562 0.000 2.400 82 S HA -0.167 4.301 4.470 -0.002 0.000 0.232 82 S C 1.875 176.205 174.600 -0.449 0.000 1.025 82 S CA 1.796 59.468 58.200 -0.880 0.000 0.993 82 S CB -0.888 62.082 63.200 -0.383 0.000 0.808 82 S HN 0.712 nan 8.310 nan 0.000 0.478 83 S N 2.253 117.821 115.700 -0.220 0.000 2.440 83 S HA -0.130 4.339 4.470 -0.002 0.000 0.238 83 S C 1.538 176.123 174.600 -0.025 0.000 1.010 83 S CA 1.325 59.476 58.200 -0.081 0.000 0.972 83 S CB -0.655 62.532 63.200 -0.021 0.000 0.774 83 S HN 0.793 nan 8.310 nan 0.000 0.501 84 M N -1.350 118.232 119.600 -0.029 0.000 2.412 84 M HA 0.459 4.938 4.480 -0.002 0.000 0.315 84 M C 0.995 177.391 176.300 0.159 0.000 1.092 84 M CA -0.280 55.074 55.300 0.088 0.000 0.974 84 M CB -0.513 32.208 32.600 0.201 0.000 1.437 84 M HN 0.120 nan 8.290 nan 0.000 0.524 85 H N 1.096 120.201 119.070 0.057 0.000 2.353 85 H HA -0.153 4.402 4.556 -0.002 0.000 0.300 85 H C 1.524 176.961 175.328 0.182 0.000 1.090 85 H CA 1.812 57.928 56.048 0.113 0.000 1.327 85 H CB 0.160 29.895 29.762 -0.045 0.000 1.383 85 H HN 0.579 nan 8.280 nan 0.000 0.508 86 D N 0.579 121.112 120.400 0.222 0.000 2.097 86 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 86 D C 2.111 178.511 176.300 0.166 0.000 0.984 86 D CA 0.978 55.083 54.000 0.175 0.000 0.826 86 D CB -0.107 40.773 40.800 0.133 0.000 0.973 86 D HN 0.266 nan 8.370 nan 0.000 0.460 87 I N 0.513 121.122 120.570 0.064 0.000 2.208 87 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 87 I C 2.453 178.586 176.117 0.027 0.000 1.097 87 I CA 1.219 62.510 61.300 -0.014 0.000 1.363 87 I CB -0.308 37.565 38.000 -0.213 0.000 1.051 87 I HN 0.100 nan 8.210 nan 0.000 0.413 88 A N -0.040 122.794 122.820 0.022 0.000 1.898 88 A HA -0.242 4.077 4.320 -0.002 0.000 0.216 88 A C 2.276 179.736 177.584 -0.208 0.000 1.181 88 A CA 1.715 53.688 52.037 -0.106 0.000 0.620 88 A CB -0.559 18.419 19.000 -0.036 0.000 0.819 88 A HN 0.349 nan 8.150 nan 0.000 0.442 89 M N -1.038 118.453 119.600 -0.181 0.000 2.117 89 M HA -0.147 4.332 4.480 -0.002 0.000 0.262 89 M C 1.976 178.112 176.300 -0.273 0.000 1.065 89 M CA 1.624 56.735 55.300 -0.315 0.000 1.114 89 M CB -0.389 32.043 32.600 -0.279 0.000 1.361 89 M HN 0.542 nan 8.290 nan 0.000 0.408 90 H N -1.317 117.722 119.070 -0.053 0.000 2.428 90 H HA -0.065 4.490 4.556 -0.002 0.000 0.296 90 H C 2.065 177.388 175.328 -0.008 0.000 1.062 90 H CA 1.766 57.801 56.048 -0.021 0.000 1.350 90 H CB -0.403 29.357 29.762 -0.003 0.000 1.403 90 H HN 0.467 nan 8.280 nan 0.000 0.533 91 M N 0.355 120.002 119.600 0.079 0.000 2.229 91 M HA -0.056 4.423 4.480 -0.002 0.000 0.264 91 M C 1.875 178.235 176.300 0.099 0.000 1.063 91 M CA 1.666 57.010 55.300 0.074 0.000 1.114 91 M CB 0.162 32.765 32.600 0.004 0.000 1.387 91 M HN 0.184 nan 8.290 nan 0.000 0.420 92 G N 0.011 108.810 108.800 -0.002 0.000 3.044 92 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.223 92 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.223 92 G C 1.259 176.186 174.900 0.046 0.000 1.123 92 G CA 0.065 45.232 45.100 0.111 0.000 0.765 92 G HN 0.611 nan 8.290 nan 0.000 0.546 93 K N 0.544 120.930 120.400 -0.023 0.000 2.281 93 K HA -0.039 4.280 4.320 -0.002 0.000 0.203 93 K C 1.462 178.057 176.600 -0.009 0.000 1.046 93 K CA 0.695 56.954 56.287 -0.047 0.000 0.938 93 K CB -0.051 32.410 32.500 -0.065 0.000 0.737 93 K HN 0.164 nan 8.250 nan 0.000 0.458 94 R N 0.102 120.619 120.500 0.029 0.000 2.652 94 R HA 0.218 4.557 4.340 -0.002 0.000 0.372 94 R C -0.550 175.782 176.300 0.052 0.000 1.104 94 R CA -0.374 55.748 56.100 0.036 0.000 1.072 94 R CB 0.681 30.998 30.300 0.030 0.000 1.367 94 R HN 0.144 nan 8.270 nan 0.000 0.577 95 c N 0.664 119.317 118.600 0.087 0.000 2.887 95 c HA 0.289 4.858 4.570 -0.002 0.000 0.240 95 c C 1.521 175.755 174.090 0.241 0.000 1.872 95 c CA -0.521 55.912 56.329 0.173 0.000 1.626 95 c CB -0.571 42.005 42.510 0.109 0.000 3.115 95 c HN 0.518 nan 8.230 nan 0.000 0.488 96 L N -0.701 120.521 121.223 -0.002 0.000 2.270 96 L HA 0.092 4.431 4.340 -0.002 0.000 0.210 96 L C 0.068 176.606 176.870 -0.553 0.000 1.104 96 L CA 1.332 55.931 54.840 -0.402 0.000 0.804 96 L CB -0.104 41.435 42.059 -0.867 0.000 0.937 96 L HN 0.484 nan 8.230 nan 0.000 0.450 97 Y N -0.152 120.126 120.300 -0.037 0.000 2.749 97 Y HA 0.358 4.907 4.550 -0.002 0.000 0.343 97 Y C -2.238 173.186 175.900 -0.793 0.000 1.015 97 Y CA -2.605 55.330 58.100 -0.275 0.000 1.270 97 Y CB 0.392 38.755 38.460 -0.162 0.000 1.097 97 Y HN -0.104 nan 8.280 nan 0.000 0.571 98 P HA 0.016 nan 4.420 nan 0.000 0.266 98 P C -0.609 175.982 177.300 -1.181 0.000 1.195 98 P CA 0.217 62.311 63.100 -1.676 0.000 0.768 98 P CB 0.815 32.081 31.700 -0.723 0.000 0.838 99 E N 0.916 120.213 120.200 -1.506 0.000 2.227 99 E HA 0.754 5.103 4.350 -0.002 0.000 0.268 99 E C -0.248 176.160 176.600 -0.320 0.000 0.907 99 E CA -0.979 55.053 56.400 -0.612 0.000 0.786 99 E CB 1.901 31.417 29.700 -0.307 0.000 1.191 99 E HN 0.609 nan 8.360 nan 0.000 0.411 100 G N 1.214 109.933 108.800 -0.136 0.000 2.343 100 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.298 100 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.298 100 G C -0.152 174.734 174.900 -0.024 0.000 1.644 100 G CA -0.731 44.356 45.100 -0.022 0.000 0.958 100 G HN 0.517 nan 8.290 nan 0.000 0.702 101 E N -0.549 119.653 120.200 0.003 0.000 2.028 101 E HA 0.002 4.351 4.350 -0.002 0.000 0.190 101 E C 1.799 178.399 176.600 -0.000 0.000 0.984 101 E CA 1.567 57.966 56.400 -0.003 0.000 0.800 101 E CB -0.015 29.688 29.700 0.004 0.000 0.758 101 E HN 0.722 nan 8.360 nan 0.000 0.448 102 T N -2.137 112.425 114.554 0.013 0.000 2.936 102 T HA 0.299 4.647 4.350 -0.002 0.000 0.282 102 T C 1.244 175.967 174.700 0.037 0.000 1.003 102 T CA -0.730 61.381 62.100 0.020 0.000 1.005 102 T CB 1.191 70.069 68.868 0.017 0.000 1.097 102 T HN -0.042 nan 8.240 nan 0.000 0.532 103 L N 0.043 121.297 121.223 0.052 0.000 2.131 103 L HA -0.052 4.287 4.340 -0.002 0.000 0.210 103 L C 2.909 179.852 176.870 0.122 0.000 1.092 103 L CA 1.026 55.922 54.840 0.094 0.000 0.759 103 L CB -0.690 41.450 42.059 0.135 0.000 0.903 103 L HN 0.824 nan 8.230 nan 0.000 0.435 104 c N -0.486 118.167 118.600 0.089 0.000 2.440 104 c HA -0.122 4.447 4.570 -0.002 0.000 0.278 104 c C 2.384 176.552 174.090 0.131 0.000 1.295 104 c CA 0.146 56.532 56.329 0.095 0.000 1.738 104 c CB -0.751 41.779 42.510 0.033 0.000 1.987 104 c HN 0.541 nan 8.230 nan 0.000 0.492 105 D N 1.051 121.515 120.400 0.106 0.000 2.117 105 D HA -0.117 4.522 4.640 -0.002 0.000 0.197 105 D C 2.136 178.568 176.300 0.220 0.000 0.987 105 D CA 1.219 55.312 54.000 0.155 0.000 0.829 105 D CB -0.368 40.491 40.800 0.098 0.000 0.961 105 D HN 0.536 nan 8.370 nan 0.000 0.460 106 K N 0.574 121.052 120.400 0.130 0.000 2.148 106 K HA 0.006 4.325 4.320 -0.002 0.000 0.204 106 K C 2.104 178.813 176.600 0.181 0.000 1.050 106 K CA 0.859 57.194 56.287 0.081 0.000 0.942 106 K CB 0.045 32.522 32.500 -0.039 0.000 0.724 106 K HN 0.000 nan 8.250 nan 0.000 0.446 107 A N 0.892 123.865 122.820 0.255 0.000 1.898 107 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 107 A C 1.956 179.771 177.584 0.386 0.000 1.181 107 A CA 1.062 53.353 52.037 0.423 0.000 0.620 107 A CB -0.621 18.669 19.000 0.482 0.000 0.819 107 A HN 0.349 nan 8.150 nan 0.000 0.442 108 F N -1.003 119.033 119.950 0.143 0.000 2.134 108 F HA -0.142 4.383 4.527 -0.004 0.000 0.299 108 F C 1.974 177.834 175.800 0.099 0.000 1.097 108 F CA 1.549 59.578 58.000 0.049 0.000 1.264 108 F CB -0.554 38.442 39.000 -0.007 0.000 1.001 108 F HN 0.497 nan 8.300 nan 0.000 0.479 109 W N 0.942 122.191 121.300 -0.084 0.000 2.338 109 W HA -0.251 4.408 4.660 -0.001 0.000 0.304 109 W C 1.990 178.280 176.519 -0.382 0.000 1.212 109 W CA 2.317 59.534 57.345 -0.213 0.000 1.264 109 W CB -0.392 29.015 29.460 -0.088 0.000 1.142 109 W HN 0.063 nan 8.180 nan 0.000 0.512 110 L N -0.803 120.429 121.223 0.016 0.000 1.994 110 L HA -0.305 4.033 4.340 -0.002 0.000 0.208 110 L C 2.812 178.960 176.870 -1.203 0.000 1.071 110 L CA 1.634 56.067 54.840 -0.678 0.000 0.745 110 L CB -1.316 40.251 42.059 -0.819 0.000 0.892 110 L HN 0.080 nan 8.230 nan 0.000 0.431 111 H N -0.176 118.505 119.070 -0.649 0.000 2.353 111 H HA -0.213 4.342 4.556 -0.001 0.000 0.300 111 H C 2.258 177.401 175.328 -0.309 0.000 1.090 111 H CA 1.850 57.745 56.048 -0.255 0.000 1.327 111 H CB 0.080 29.818 29.762 -0.040 0.000 1.383 111 H HN 0.279 nan 8.280 nan 0.000 0.508 112 K N 0.570 120.739 120.400 -0.387 0.000 2.057 112 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 112 K C 2.614 178.938 176.600 -0.459 0.000 1.049 112 K CA 1.381 57.410 56.287 -0.431 0.000 0.931 112 K CB -0.363 31.721 32.500 -0.693 0.000 0.714 112 K HN 0.155 nan 8.250 nan 0.000 0.440 113 c N 0.441 118.665 118.600 -0.628 0.000 2.429 113 c HA -0.093 4.476 4.570 -0.002 0.000 0.277 113 c C 2.349 176.307 174.090 -0.219 0.000 1.262 113 c CA 0.478 56.462 56.329 -0.575 0.000 1.733 113 c CB -1.260 40.695 42.510 -0.926 0.000 2.010 113 c HN 0.715 nan 8.230 nan 0.000 0.483 114 W N 1.008 122.188 121.300 -0.200 0.000 2.355 114 W HA -0.048 4.609 4.660 -0.004 0.000 0.309 114 W C 2.593 179.053 176.519 -0.099 0.000 1.206 114 W CA 1.422 58.726 57.345 -0.069 0.000 1.284 114 W CB -1.457 28.048 29.460 0.076 0.000 1.145 114 W HN 0.423 nan 8.180 nan 0.000 0.502 115 K N 0.203 120.511 120.400 -0.153 0.000 2.097 115 K HA -0.182 4.137 4.320 -0.002 0.000 0.205 115 K C 2.032 178.533 176.600 -0.165 0.000 1.050 115 K CA 1.282 57.345 56.287 -0.373 0.000 0.938 115 K CB -0.147 31.805 32.500 -0.912 0.000 0.718 115 K HN -0.016 nan 8.250 nan 0.000 0.442 116 Q N 0.030 119.724 119.800 -0.177 0.000 2.119 116 Q HA -0.124 4.215 4.340 -0.002 0.000 0.201 116 Q C 2.205 178.173 176.000 -0.054 0.000 0.972 116 Q CA 1.439 57.164 55.803 -0.130 0.000 0.847 116 Q CB -0.153 28.484 28.738 -0.167 0.000 0.903 116 Q HN 0.295 nan 8.270 nan 0.000 0.433 117 S N 0.397 116.090 115.700 -0.011 0.000 2.371 117 S HA -0.119 4.350 4.470 -0.002 0.000 0.224 117 S C 0.463 175.104 174.600 0.068 0.000 1.029 117 S CA 1.119 59.342 58.200 0.038 0.000 0.978 117 S CB 0.192 63.444 63.200 0.086 0.000 0.833 117 S HN 0.223 nan 8.310 nan 0.000 0.466 118 D N -0.169 120.296 120.400 0.107 0.000 2.586 118 D HA 0.320 4.959 4.640 -0.002 0.000 0.254 118 D C -2.176 174.216 176.300 0.153 0.000 1.248 118 D CA -1.688 52.391 54.000 0.132 0.000 0.843 118 D CB 1.498 42.419 40.800 0.200 0.000 1.332 118 D HN 0.093 nan 8.370 nan 0.000 0.523 119 P HA -0.155 nan 4.420 nan 0.000 0.220 119 P C 1.363 178.723 177.300 0.099 0.000 1.148 119 P CA 0.696 63.854 63.100 0.097 0.000 0.803 119 P CB 0.568 32.281 31.700 0.021 0.000 0.782 120 K N -0.132 120.259 120.400 -0.015 0.000 2.057 120 K HA -0.179 4.140 4.320 -0.002 0.000 0.207 120 K C 1.697 178.188 176.600 -0.181 0.000 1.049 120 K CA 1.451 57.638 56.287 -0.168 0.000 0.931 120 K CB -0.348 31.918 32.500 -0.389 0.000 0.714 120 K HN 0.231 nan 8.250 nan 0.000 0.440 121 H N -2.159 116.993 119.070 0.135 0.000 2.592 121 H HA 0.046 4.602 4.556 -0.001 0.000 0.265 121 H C -0.321 175.289 175.328 0.469 0.000 0.955 121 H CA -0.303 55.869 56.048 0.207 0.000 1.175 121 H CB 0.153 29.930 29.762 0.024 0.000 1.433 121 H HN 0.130 nan 8.280 nan 0.000 0.537 122 Y N 1.988 122.504 120.300 0.359 0.000 2.578 122 Y HA 0.195 4.743 4.550 -0.005 0.000 0.339 122 Y C -0.456 175.705 175.900 0.434 0.000 1.231 122 Y CA -0.761 57.528 58.100 0.314 0.000 1.461 122 Y CB 0.073 38.671 38.460 0.230 0.000 1.323 122 Y HN 0.051 nan 8.280 nan 0.000 0.590 123 F N 4.336 123.795 119.950 -0.818 0.000 2.693 123 F HA 0.664 5.189 4.527 -0.004 0.000 0.309 123 F C -2.626 172.861 175.800 -0.521 0.000 1.129 123 F CA -1.540 56.201 58.000 -0.432 0.000 0.948 123 F CB 1.026 39.947 39.000 -0.132 0.000 1.315 123 F HN 0.457 nan 8.300 nan 0.000 0.447 124 L N 3.477 124.740 121.223 0.067 0.000 2.464 124 L HA 0.854 5.192 4.340 -0.002 0.000 0.266 124 L C -1.298 175.753 176.870 0.302 0.000 0.965 124 L CA -0.575 54.364 54.840 0.165 0.000 0.833 124 L CB 2.011 44.260 42.059 0.317 0.000 1.296 124 L HN 0.981 nan 8.230 nan 0.000 0.405 125 V N 0.000 120.107 119.914 0.321 0.000 2.409 125 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 125 V CA 0.000 62.481 62.300 0.302 0.000 1.235 125 V CB 0.000 31.956 31.823 0.221 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556